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

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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data_test_d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'cadmium complex'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H192 Cd2 N16 O16.12'
_chemical_formula_weight         2774.06

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   C2/c

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

_cell_length_a                   48.798(10)
_cell_length_b                   16.050(3)
_cell_length_c                   33.440(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.22(3)
_cell_angle_gamma                90.00
_cell_volume                     22631(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14319
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.68

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5860
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_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  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89101
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.68
_reflns_number_total             21370
_reflns_number_gt                16273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;

_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.

The disordered t-butyl groups are modelled using several restraints and 
contraints such DFIX, DANG, SIMU, DELU etc..

All thge non-hydrogen atoms except the disorded t-butyl groups are refined
anisotropically and the hydrogen atoms were refined as riding model.
;

_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)+(0.1714P)²+78.6693P] 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         21370
_refine_ls_number_parameters     853
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2892
_refine_ls_wR_factor_gt          0.2735
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.54413(3) 0.7500 0.03360(15) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.19930(3) 0.7500 0.04048(17) Uani 1 2 d S . .
N111 N 0.01437(9) 0.3719(2) 0.88563(13) 0.0356(8) Uani 1 1 d . . .
N112 N 0.00379(11) 0.4248(3) 0.90670(17) 0.0506(11) Uani 1 1 d . . .
N113 N -0.01959(12) 0.3868(3) 0.90721(17) 0.0523(11) Uani 1 1 d . . .
N114 N 0.04813(11) 0.1403(3) 0.77515(16) 0.0511(11) Uani 1 1 d . . .
N131 N -0.11436(10) 0.6003(3) 0.62657(15) 0.0501(11) Uani 1 1 d . . .
N132 N -0.14594(11) 0.5944(4) 0.59755(18) 0.0658(14) Uani 1 1 d . . .
N133 N -0.15343(10) 0.5161(4) 0.59705(16) 0.0627(14) Uani 1 1 d . . .
N134 N 0.01996(9) 0.5483(2) 0.70172(13) 0.0368(8) Uani 1 1 d . . .
C11 C -0.10702(11) 0.2579(4) 0.84066(17) 0.0462(12) Uani 1 1 d . . .
C12 C -0.12233(12) 0.1833(4) 0.82472(18) 0.0500(13) Uani 1 1 d . . .
C13 C -0.15024(12) 0.1715(4) 0.8259(2) 0.0537(14) Uani 1 1 d . . .
H13C H -0.1611 0.1200 0.8150 0.064 Uiso 1 1 calc R . .
C14 C -0.16293(11) 0.2309(4) 0.84220(19) 0.0567(15) Uani 1 1 d D A .
C15 C -0.14659(13) 0.3060(4) 0.85745(19) 0.0549(14) Uani 1 1 d . . .
H15A H -0.1547 0.3475 0.8689 0.066 Uiso 1 1 calc R . .
C16 C -0.11841(12) 0.3234(4) 0.85671(17) 0.0480(12) Uani 1 1 d . . .
C17 C -0.19278(12) 0.2161(4) 0.8452(2) 0.0640(16) Uani 1 1 d DU . .
C18 C -0.1833(2) 0.2086(8) 0.8964(3) 0.086(3) Uiso 0.698(16) 1 d PDU A 1
H18A H -0.1732 0.2605 0.9125 0.129 Uiso 0.698(16) 1 calc PR A 1
H18B H -0.1683 0.1623 0.9106 0.129 Uiso 0.698(16) 1 calc PR A 1
H18C H -0.2022 0.1982 0.8987 0.129 Uiso 0.698(16) 1 calc PR A 1
C19 C -0.2090(2) 0.1319(5) 0.8204(4) 0.084(4) Uiso 0.698(16) 1 d PDU A 1
H19A H -0.2001 0.0859 0.8426 0.126 Uiso 0.698(16) 1 calc PR A 1
H19B H -0.2053 0.1220 0.7947 0.126 Uiso 0.698(16) 1 calc PR A 1
H19C H -0.2319 0.1354 0.8086 0.126 Uiso 0.698(16) 1 calc PR A 1
C20 C -0.2169(2) 0.2849(5) 0.8207(4) 0.079(3) Uiso 0.698(16) 1 d PDU A 1
H20A H -0.2075 0.3386 0.8349 0.118 Uiso 0.698(16) 1 calc PR A 1
H20B H -0.2356 0.2746 0.8237 0.118 Uiso 0.698(16) 1 calc PR A 1
H20C H -0.2232 0.2858 0.7879 0.118 Uiso 0.698(16) 1 calc PR A 1
C518 C -0.2184(4) 0.1742(18) 0.8008(5) 0.18(2) Uiso 0.302(16) 1 d PD A 2
H51A H -0.2287 0.2161 0.7763 0.269 Uiso 0.302(16) 1 calc PR A 2
H51B H -0.2342 0.1483 0.8066 0.269 Uiso 0.302(16) 1 calc PR A 2
H51C H -0.2086 0.1315 0.7910 0.269 Uiso 0.302(16) 1 calc PR A 2
C519 C -0.2056(5) 0.3012(8) 0.8510(10) 0.113(12) Uiso 0.302(16) 1 d PD A 2
H51D H -0.1878 0.3389 0.8693 0.170 Uiso 0.302(16) 1 calc PR A 2
H51E H -0.2177 0.2927 0.8668 0.170 Uiso 0.302(16) 1 calc PR A 2
H51F H -0.2195 0.3258 0.8204 0.170 Uiso 0.302(16) 1 calc PR A 2
C520 C -0.1849(3) 0.1622(11) 0.8875(5) 0.046(5) Uiso 0.302(16) 1 d PD A 2
H52A H -0.1730 0.1954 0.9157 0.069 Uiso 0.302(16) 1 calc PR A 2
H52B H -0.1722 0.1143 0.8885 0.069 Uiso 0.302(16) 1 calc PR A 2
H52C H -0.2047 0.1425 0.8853 0.069 Uiso 0.302(16) 1 calc PR A 2
C31 C -0.12382(11) 0.4668(3) 0.78948(17) 0.0444(12) Uani 1 1 d . . .
C32 C -0.12203(11) 0.4725(4) 0.83171(17) 0.0500(13) Uani 1 1 d . . .
C33 C -0.13830(14) 0.5356(4) 0.8397(2) 0.0589(15) Uani 1 1 d . . .
H33A H -0.1370 0.5388 0.8690 0.071 Uiso 1 1 calc R . .
C34 C -0.15667(12) 0.5948(4) 0.8055(2) 0.0571(14) Uani 1 1 d D B .
C35 C -0.15806(12) 0.5881(4) 0.7631(2) 0.0532(13) Uani 1 1 d . . .
H35A H -0.1704 0.6270 0.7394 0.064 Uiso 1 1 calc R . .
C36 C -0.14209(11) 0.5267(3) 0.75450(18) 0.0442(11) Uani 1 1 d . . .
C37 C -0.17527(14) 0.6606(4) 0.8154(2) 0.0736(19) Uani 1 1 d D . .
C38 C -0.1540(2) 0.7019(6) 0.8619(3) 0.085(3) Uiso 0.743(14) 1 d PD B 1
H38A H -0.1363 0.7295 0.8614 0.127 Uiso 0.743(14) 1 calc PR B 1
H38B H -0.1458 0.6596 0.8863 0.127 Uiso 0.743(14) 1 calc PR B 1
H38C H -0.1663 0.7432 0.8679 0.127 Uiso 0.743(14) 1 calc PR B 1
C39 C -0.1897(2) 0.7254(5) 0.7762(3) 0.088(4) Uiso 0.743(14) 1 d PD B 1
H39A H -0.1727 0.7549 0.7747 0.132 Uiso 0.743(14) 1 calc PR B 1
H39B H -0.2024 0.7654 0.7823 0.132 Uiso 0.743(14) 1 calc PR B 1
H39C H -0.2033 0.6973 0.7467 0.132 Uiso 0.743(14) 1 calc PR B 1
C40 C -0.2033(2) 0.6156(6) 0.8162(4) 0.082(3) Uiso 0.743(14) 1 d PD B 1
H40A H -0.2113 0.5705 0.7933 0.122 Uiso 0.743(14) 1 calc PR B 1
H40B H -0.2204 0.6556 0.8087 0.122 Uiso 0.743(14) 1 calc PR B 1
H40C H -0.1959 0.5924 0.8471 0.122 Uiso 0.743(14) 1 calc PR B 1
C538 C -0.1803(9) 0.6314(17) 0.8550(10) 0.20(3) Uiso 0.257(14) 1 d PD B 2
H53A H -0.1614 0.6441 0.8848 0.306 Uiso 0.257(14) 1 calc PR B 2
H53B H -0.1841 0.5712 0.8526 0.306 Uiso 0.257(14) 1 calc PR B 2
H53C H -0.1986 0.6604 0.8530 0.306 Uiso 0.257(14) 1 calc PR B 2
C539 C -0.2073(4) 0.6776(19) 0.7720(7) 0.122(15) Uiso 0.257(14) 1 d PD B 2
H53D H -0.2043 0.7159 0.7517 0.184 Uiso 0.257(14) 1 calc PR B 2
H53E H -0.2217 0.7027 0.7809 0.184 Uiso 0.257(14) 1 calc PR B 2
H53F H -0.2163 0.6251 0.7557 0.184 Uiso 0.257(14) 1 calc PR B 2
C540 C -0.1555(6) 0.7421(10) 0.8307(14) 0.144(19) Uiso 0.257(14) 1 d PD B 2
H54A H -0.1416 0.7440 0.8174 0.215 Uiso 0.257(14) 1 calc PR B 2
H54B H -0.1425 0.7436 0.8645 0.215 Uiso 0.257(14) 1 calc PR B 2
H54C H -0.1698 0.7902 0.8198 0.215 Uiso 0.257(14) 1 calc PR B 2
C42 C -0.12681(12) 0.3811(4) 0.63484(17) 0.0466(12) Uani 1 1 d . . .
H42A H -0.1447 0.3541 0.6075 0.056 Uiso 1 1 calc R . .
H42B H -0.1069 0.3564 0.6393 0.056 Uiso 1 1 calc R . .
C51 C -0.13967(12) 0.1612(4) 0.71861(18) 0.0456(11) Uani 1 1 d . . .
C52 C -0.16535(12) 0.1571(4) 0.67430(18) 0.0480(12) Uani 1 1 d . . .
C53 C -0.18777(14) 0.0954(4) 0.6637(2) 0.0552(14) Uani 1 1 d . . .
H53G H -0.2054 0.0932 0.6332 0.066 Uiso 1 1 calc R . .
C54 C -0.18577(13) 0.0370(3) 0.6953(2) 0.0586(15) Uani 1 1 d D C .
C55 C -0.15911(14) 0.0416(4) 0.7403(2) 0.0585(15) Uani 1 1 d . . .
H55A H -0.1564 0.0008 0.7626 0.070 Uiso 1 1 calc R . .
C56 C -0.13651(13) 0.1054(4) 0.75270(19) 0.0478(12) Uani 1 1 d . . .
C57 C -0.21033(15) -0.0316(4) 0.6852(2) 0.0755(19) Uani 1 1 d DU . .
C58 C -0.1940(2) -0.1171(5) 0.6895(5) 0.072(4) Uiso 0.62(2) 1 d PDU C 1
H58A H -0.1824 -0.1151 0.6727 0.108 Uiso 0.62(2) 1 calc PR C 1
H58B H -0.2102 -0.1609 0.6763 0.108 Uiso 0.62(2) 1 calc PR C 1
H58C H -0.1792 -0.1292 0.7222 0.108 Uiso 0.62(2) 1 calc PR C 1
C59 C -0.2208(3) -0.0285(7) 0.7218(4) 0.078(4) Uiso 0.62(2) 1 d PDU C 1
H59A H -0.2307 0.0255 0.7201 0.116 Uiso 0.62(2) 1 calc PR C 1
H59B H -0.2022 -0.0356 0.7527 0.116 Uiso 0.62(2) 1 calc PR C 1
H59C H -0.2360 -0.0733 0.7158 0.116 Uiso 0.62(2) 1 calc PR C 1
C60 C -0.2395(2) -0.0225(7) 0.6372(3) 0.067(3) Uiso 0.62(2) 1 d PDU C 1
H60A H -0.2497 0.0312 0.6350 0.101 Uiso 0.62(2) 1 calc PR C 1
H60B H -0.2544 -0.0677 0.6319 0.101 Uiso 0.62(2) 1 calc PR C 1
H60C H -0.2331 -0.0251 0.6137 0.101 Uiso 0.62(2) 1 calc PR C 1
C558 C -0.2304(5) -0.0471(14) 0.6329(3) 0.076(6) Uiso 0.38(2) 1 d PD C 2
H55B H -0.2449 -0.0001 0.6182 0.113 Uiso 0.38(2) 1 calc PR C 2
H55C H -0.2427 -0.0985 0.6272 0.113 Uiso 0.38(2) 1 calc PR C 2
H55D H -0.2165 -0.0525 0.6198 0.113 Uiso 0.38(2) 1 calc PR C 2
C560 C -0.1935(5) -0.1117(9) 0.7105(10) 0.21(2) Uiso 0.38(2) 1 d PD C 2
H56A H -0.1912 -0.1121 0.7413 0.322 Uiso 0.38(2) 1 calc PR C 2
H56B H -0.1725 -0.1142 0.7134 0.322 Uiso 0.38(2) 1 calc PR C 2
H56C H -0.2061 -0.1600 0.6928 0.322 Uiso 0.38(2) 1 calc PR C 2
C559 C -0.2323(6) -0.0011(17) 0.7032(12) 0.166(16) Uiso 0.38(2) 1 d PD C 2
H55E H -0.2381 0.0573 0.6943 0.249 Uiso 0.38(2) 1 calc PR C 2
H55F H -0.2212 -0.0059 0.7370 0.249 Uiso 0.38(2) 1 calc PR C 2
H55G H -0.2516 -0.0353 0.6897 0.249 Uiso 0.38(2) 1 calc PR C 2
C71 C -0.16023(10) 0.3714(3) 0.66774(16) 0.0379(10) Uani 1 1 d . . .
C72 C -0.18073(11) 0.3043(3) 0.64814(16) 0.0415(11) Uani 1 1 d . . .
C73 C -0.21179(11) 0.3114(4) 0.64111(16) 0.0457(12) Uani 1 1 d . . .
H73A H -0.2260 0.2659 0.6278 0.055 Uiso 1 1 calc R . .
C74 C -0.22182(12) 0.3806(4) 0.65261(18) 0.0485(13) Uani 1 1 d . . .
C75 C -0.19981(11) 0.4487(3) 0.67340(18) 0.0448(12) Uani 1 1 d . . .
H75A H -0.2065 0.4979 0.6819 0.054 Uiso 1 1 calc R . .
C76 C -0.16902(11) 0.4440(4) 0.68125(16) 0.0427(11) Uani 1 1 d . . .
C77 C -0.25564(13) 0.3918(4) 0.6446(2) 0.0621(16) Uani 1 1 d . . .
C78 C -0.27534(14) 0.3132(5) 0.6226(3) 0.083(2) Uani 1 1 d . . .
H78A H -0.2967 0.3209 0.6178 0.124 Uiso 1 1 calc R . .
H78B H -0.2652 0.2655 0.6431 0.124 Uiso 1 1 calc R . .
H78C H -0.2767 0.3029 0.5927 0.124 Uiso 1 1 calc R . .
C79 C -0.27202(15) 0.4644(5) 0.6122(3) 0.081(2) Uani 1 1 d . . .
H79A H -0.2934 0.4712 0.6077 0.121 Uiso 1 1 calc R . .
H79B H -0.2735 0.4534 0.5823 0.121 Uiso 1 1 calc R . .
H79C H -0.2597 0.5154 0.6257 0.121 Uiso 1 1 calc R . .
C80 C -0.25447(18) 0.4073(7) 0.6894(3) 0.100(3) Uani 1 1 d . . .
H80A H -0.2761 0.4147 0.6837 0.151 Uiso 1 1 calc R . .
H80B H -0.2421 0.4578 0.7038 0.151 Uiso 1 1 calc R . .
H80C H -0.2445 0.3597 0.7101 0.151 Uiso 1 1 calc R . .
C91 C -0.11162(12) 0.1187(3) 0.80371(18) 0.0454(12) Uani 1 1 d . . .
H91A H -0.1079 0.0656 0.8207 0.054 Uiso 1 1 calc R . .
H91B H -0.0913 0.1363 0.8063 0.054 Uiso 1 1 calc R . .
C92 C -0.17016(12) 0.2226(3) 0.63798(17) 0.0474(12) Uani 1 1 d . . .
H92A H -0.1500 0.2309 0.6380 0.057 Uiso 1 1 calc R . .
H92B H -0.1863 0.2027 0.6069 0.057 Uiso 1 1 calc R . .
C93 C -0.14633(11) 0.5146(4) 0.70647(18) 0.0460(12) Uani 1 1 d . . .
H93A H -0.1546 0.5666 0.6884 0.055 Uiso 1 1 calc R . .
H93B H -0.1255 0.5023 0.7094 0.055 Uiso 1 1 calc R . .
C94 C -0.10365(13) 0.4071(4) 0.86976(18) 0.0549(14) Uani 1 1 d . . .
H94A H -0.0816 0.4037 0.8759 0.066 Uiso 1 1 calc R . .
H94B H -0.1028 0.4251 0.8987 0.066 Uiso 1 1 calc R . .
C111 C 0.05367(11) 0.2747(3) 0.84467(15) 0.0379(10) Uani 1 1 d . . .
C112 C 0.07491(12) 0.2073(3) 0.85146(17) 0.0439(11) Uani 1 1 d . . .
C113 C 0.10145(13) 0.1937(3) 0.89558(18) 0.0475(12) Uani 1 1 d . . .
H11C H 0.1153 0.1490 0.8991 0.057 Uiso 1 1 calc R . .
C114 C 0.10864(11) 0.2412(4) 0.93403(15) 0.0489(13) Uani 1 1 d D D .
C115 C 0.08858(12) 0.3070(3) 0.92721(17) 0.0458(12) Uani 1 1 d . . .
H11D H 0.0933 0.3421 0.9527 0.055 Uiso 1 1 calc R . .
C116 C 0.06143(11) 0.3247(3) 0.88420(16) 0.0397(10) Uani 1 1 d . . .
C117 C 0.13856(13) 0.2260(4) 0.98133(17) 0.0614(15) Uani 1 1 d DU . .
C118 C 0.1319(3) 0.2450(8) 1.0206(3) 0.063(4) Uiso 0.466(12) 1 d PDU D 1
H11E H 0.1198 0.1991 1.0236 0.095 Uiso 0.466(12) 1 calc PR D 1
H11F H 0.1197 0.2967 1.0137 0.095 Uiso 0.466(12) 1 calc PR D 1
H11G H 0.1521 0.2514 1.0497 0.095 Uiso 0.466(12) 1 calc PR D 1
C119 C 0.1656(2) 0.2828(8) 0.9863(4) 0.079(4) Uiso 0.466(12) 1 d PDU D 1
H11H H 0.1761 0.2567 0.9711 0.119 Uiso 0.466(12) 1 calc PR D 1
H11I H 0.1810 0.2910 1.0192 0.119 Uiso 0.466(12) 1 calc PR D 1
H11J H 0.1568 0.3368 0.9718 0.119 Uiso 0.466(12) 1 calc PR D 1
C120 C 0.1489(3) 0.1345(5) 0.9848(4) 0.078(5) Uiso 0.466(12) 1 d PDU D 1
H12A H 0.1306 0.1004 0.9637 0.117 Uiso 0.466(12) 1 calc PR D 1
H12B H 0.1574 0.1148 1.0166 0.117 Uiso 0.466(12) 1 calc PR D 1
H12C H 0.1653 0.1301 0.9762 0.117 Uiso 0.466(12) 1 calc PR D 1
C618 C 0.1537(3) 0.3130(6) 1.0034(4) 0.088(5) Uiso 0.534(12) 1 d PD D 2
H61A H 0.1425 0.3368 1.0182 0.132 Uiso 0.534(12) 1 calc PR D 2
H61B H 0.1518 0.3508 0.9791 0.132 Uiso 0.534(12) 1 calc PR D 2
H61C H 0.1761 0.3055 1.0266 0.132 Uiso 0.534(12) 1 calc PR D 2
C619 C 0.1636(2) 0.1774(8) 0.9767(4) 0.082(4) Uiso 0.534(12) 1 d PD D 2
H61D H 0.1552 0.1227 0.9631 0.124 Uiso 0.534(12) 1 calc PR D 2
H61E H 0.1825 0.1702 1.0074 0.124 Uiso 0.534(12) 1 calc PR D 2
H61F H 0.1694 0.2082 0.9567 0.124 Uiso 0.534(12) 1 calc PR D 2
C620 C 0.1297(3) 0.1836(10) 1.0141(4) 0.125(7) Uiso 0.534(12) 1 d PD D 2
H62A H 0.1202 0.1292 1.0015 0.188 Uiso 0.534(12) 1 calc PR D 2
H62B H 0.1145 0.2184 1.0174 0.188 Uiso 0.534(12) 1 calc PR D 2
H62C H 0.1488 0.1762 1.0445 0.188 Uiso 0.534(12) 1 calc PR D 2
C121 C 0.04109(11) 0.3970(3) 0.87969(17) 0.0409(10) Uani 1 1 d . . .
H12D H 0.0540 0.4393 0.9033 0.049 Uiso 1 1 calc R . .
H12E H 0.0328 0.4227 0.8488 0.049 Uiso 1 1 calc R . .
C122 C -0.02446(12) 0.3134(3) 0.88610(16) 0.0402(11) Uani 1 1 d . . .
C123 C -0.00266(11) 0.3028(3) 0.87246(15) 0.0367(10) Uani 1 1 d . . .
H12F H -0.0002 0.2562 0.8570 0.044 Uiso 1 1 calc R . .
C124 C 0.07194(13) 0.1505(4) 0.8151(2) 0.0499(12) Uani 1 1 d . . .
H12G H 0.0900 0.1174 0.8225 0.060 Uiso 1 1 calc R . .
C125 C 0.05045(15) 0.0785(4) 0.7442(2) 0.0560(14) Uani 1 1 d . . .
H12H H 0.0405 0.0253 0.7452 0.067 Uiso 1 1 calc R . .
H12I H 0.0730 0.0677 0.7542 0.067 Uiso 1 1 calc R . .
C126 C 0.03345(14) 0.1139(4) 0.6959(2) 0.0549(14) Uani 1 1 d . . .
H12J H 0.0442 0.1655 0.6948 0.066 Uiso 1 1 calc R . .
H12K H 0.0339 0.0733 0.6740 0.066 Uiso 1 1 calc R . .
C127 C -0.05047(11) 0.2551(4) 0.88047(16) 0.0445(11) Uani 1 1 d . . .
H12L H -0.0444 0.1968 0.8791 0.053 Uiso 1 1 calc R . .
H12M H -0.0536 0.2604 0.9074 0.053 Uiso 1 1 calc R . .
C131 C -0.04316(11) 0.6401(3) 0.65327(16) 0.0404(11) Uani 1 1 d . . .
C132 C -0.07254(12) 0.6770(3) 0.62049(18) 0.0481(13) Uani 1 1 d . . .
C133 C -0.07808(14) 0.7044(4) 0.5778(2) 0.0613(17) Uani 1 1 d . . .
H13D H -0.0981 0.7288 0.5573 0.074 Uiso 1 1 calc R . .
C134 C -0.05591(13) 0.6981(4) 0.5635(2) 0.0602(17) Uani 1 1 d . . .
C135 C -0.02815(13) 0.6594(4) 0.59335(17) 0.0510(13) Uani 1 1 d . . .
H13E H -0.0129 0.6520 0.5840 0.061 Uiso 1 1 calc R . .
C136 C -0.02078(12) 0.6294(3) 0.63769(16) 0.0392(11) Uani 1 1 d . . .
C137 C -0.06190(16) 0.7273(7) 0.5160(3) 0.103(3) Uani 1 1 d U . .
C138 C -0.0580(2) 0.6479(8) 0.4894(3) 0.116(3) Uani 1 1 d U . .
H13A H -0.0366 0.6247 0.5080 0.174 Uiso 1 1 calc R . .
H13B H -0.0613 0.6657 0.4593 0.174 Uiso 1 1 calc R . .
H13F H -0.0737 0.6054 0.4849 0.174 Uiso 1 1 calc R . .
C139 C -0.09555(18) 0.7597(6) 0.4851(3) 0.108(3) Uani 1 1 d U . .
H13G H -0.0983 0.7764 0.4551 0.163 Uiso 1 1 calc R . .
H13H H -0.0992 0.8079 0.4998 0.163 Uiso 1 1 calc R . .
H13I H -0.1108 0.7157 0.4805 0.163 Uiso 1 1 calc R . .
C140 C -0.0380(2) 0.7945(7) 0.5224(3) 0.133(4) Uani 1 1 d U . .
H14A H -0.0165 0.7730 0.5419 0.200 Uiso 1 1 calc R . .
H14B H -0.0411 0.8433 0.5374 0.200 Uiso 1 1 calc R . .
H14C H -0.0411 0.8106 0.4922 0.200 Uiso 1 1 calc R . .
C141 C -0.09787(13) 0.6836(4) 0.6338(2) 0.0538(14) Uani 1 1 d . . .
H14D H -0.1135 0.7266 0.6146 0.065 Uiso 1 1 calc R . .
H14E H -0.0881 0.7004 0.6666 0.065 Uiso 1 1 calc R . .
C142 C -0.12704(11) 0.4722(4) 0.62587(16) 0.0443(12) Uani 1 1 d . . .
C143 C -0.10151(11) 0.5275(3) 0.64489(17) 0.0448(12) Uani 1 1 d . . .
H14F H -0.0799 0.5156 0.6661 0.054 Uiso 1 1 calc R . .
C144 C 0.00878(11) 0.5852(3) 0.66254(15) 0.0378(10) Uani 1 1 d . . .
H14G H 0.0214 0.5831 0.6484 0.045 Uiso 1 1 calc R . .
C145 C 0.05015(12) 0.5020(4) 0.72051(18) 0.0473(12) Uani 1 1 d . . .
H14H H 0.0674 0.5350 0.7455 0.057 Uiso 1 1 calc R . .
H14I H 0.0553 0.4935 0.6958 0.057 Uiso 1 1 calc R . .
C146 C 0.04777(11) 0.4188(3) 0.73940(16) 0.0410(11) Uani 1 1 d . . .
H14J H 0.0320 0.3832 0.7141 0.049 Uiso 1 1 calc R . .
H14K H 0.0685 0.3900 0.7540 0.049 Uiso 1 1 calc R . .
O1W O 0.0000 0.056(3) 0.7500 0.053(10) Uiso 0.12 2 d SP . .
O11 O -0.07961(8) 0.2751(2) 0.83850(11) 0.0443(8) Uani 1 1 d . . .
O31 O -0.10860(8) 0.4089(2) 0.77785(12) 0.0442(8) Uani 1 1 d . . .
H31A H -0.1008 0.3720 0.7984 0.066 Uiso 1 1 calc R . .
O51 O -0.11597(8) 0.2198(2) 0.73274(12) 0.0476(8) Uani 1 1 d . . .
H51G H -0.1222 0.2593 0.7137 0.071 Uiso 1 1 calc R . .
O71 O -0.12945(7) 0.3643(2) 0.67537(11) 0.0401(8) Uani 1 1 d . . .
O111 O 0.02870(7) 0.2932(2) 0.80477(11) 0.0374(7) Uani 1 1 d . . .
O112 O 0.00050(9) 0.1322(2) 0.68263(13) 0.0483(9) Uani 1 1 d . . .
O131 O -0.03816(8) 0.6202(2) 0.69378(11) 0.0410(8) Uani 1 1 d . . .
O132 O 0.03825(7) 0.4333(2) 0.77300(10) 0.0355(7) Uani 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
Cd1 O131 2.229(3) . ?
Cd1 O131 2.229(3) 2_556 ?
Cd1 N134 2.268(4) 2_556 ?
Cd1 N134 2.268(4) . ?
Cd1 O132 2.407(3) . ?
Cd1 O132 2.407(3) 2_556 ?
Cd2 O111 2.238(3) . ?
Cd2 O111 2.238(3) 2_556 ?
Cd2 N114 2.265(5) 2_556 ?
Cd2 N114 2.265(5) . ?
Cd2 O1W 2.30(4) . ?
Cd2 O112 2.508(4) . ?
Cd2 O112 2.508(4) 2_556 ?
N111 C123 1.323(6) . ?
N111 N112 1.360(5) . ?
N111 C121 1.470(6) . ?
N112 N113 1.302(6) . ?
N113 C122 1.332(7) . ?
N114 C124 1.265(7) . ?
N114 C125 1.477(7) . ?
N131 C143 1.322(7) . ?
N131 N132 1.349(6) . ?
N131 C141 1.516(8) . ?
N132 N133 1.306(8) . ?
N133 C142 1.355(7) . ?
N134 C144 1.283(6) . ?
N134 C145 1.478(6) . ?
C11 C12 1.369(8) . ?
C11 O11 1.403(6) . ?
C11 C16 1.415(8) . ?
C12 C13 1.395(7) . ?
C12 C91 1.487(8) . ?
C13 C14 1.389(8) . ?
C13 H13C 0.9500 . ?
C14 C15 1.393(9) . ?
C14 C17 1.528(6) . ?
C15 C16 1.416(8) . ?
C15 H15A 0.9500 . ?
C16 C94 1.482(9) . ?
C17 C20 1.518(7) . ?
C17 C520 1.533(8) . ?
C17 C518 1.533(9) . ?
C17 C18 1.537(7) . ?
C17 C519 1.556(9) . ?
C17 C19 1.574(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C518 H51A 0.9800 . ?
C518 H51B 0.9800 . ?
C518 H51C 0.9800 . ?
C519 H51D 0.9800 . ?
C519 H51E 0.9800 . ?
C519 H51F 0.9800 . ?
C520 H52A 0.9800 . ?
C520 H52B 0.9800 . ?
C520 H52C 0.9800 . ?
C31 O31 1.362(6) . ?
C31 C32 1.374(7) . ?
C31 C36 1.428(8) . ?
C32 C33 1.393(8) . ?
C32 C94 1.542(8) . ?
C33 C34 1.408(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(8) . ?
C34 C37 1.534(7) . ?
C35 C36 1.373(8) . ?
C35 H35A 0.9500 . ?
C36 C93 1.525(7) . ?
C37 C38 1.520(7) . ?
C37 C539 1.529(9) . ?
C37 C39 1.538(7) . ?
C37 C538 1.539(9) . ?
C37 C540 1.552(9) . ?
C37 C40 1.561(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C538 H53A 0.9800 . ?
C538 H53B 0.9800 . ?
C538 H53C 0.9800 . ?
C539 H53D 0.9800 . ?
C539 H53E 0.9800 . ?
C539 H53F 0.9800 . ?
C540 H54A 0.9800 . ?
C540 H54B 0.9800 . ?
C540 H54C 0.9800 . ?
C42 O71 1.450(6) . ?
C42 C142 1.492(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C51 O51 1.376(6) . ?
C51 C52 1.379(7) . ?
C51 C56 1.396(8) . ?
C52 C53 1.383(8) . ?
C52 C92 1.533(8) . ?
C53 C54 1.377(8) . ?
C53 H53G 0.9500 . ?
C54 C55 1.411(8) . ?
C54 C57 1.534(7) . ?
C55 C56 1.407(8) . ?
C55 H55A 0.9500 . ?
C56 C91 1.531(7) . ?
C57 C60 1.525(7) . ?
C57 C560 1.530(9) . ?
C57 C558 1.536(8) . ?
C57 C59 1.545(8) . ?
C57 C559 1.552(9) . ?
C57 C58 1.556(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C558 H55B 0.9800 . ?
C558 H55C 0.9800 . ?
C558 H55D 0.9800 . ?
C560 H56A 0.9800 . ?
C560 H56B 0.9800 . ?
C560 H56C 0.9800 . ?
C559 H55E 0.9800 . ?
C559 H55F 0.9800 . ?
C559 H55G 0.9800 . ?
C71 C72 1.390(7) . ?
C71 C76 1.393(7) . ?
C71 O71 1.396(5) . ?
C72 C73 1.417(7) . ?
C72 C92 1.509(8) . ?
C73 C74 1.344(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.443(7) . ?
C74 C77 1.544(7) . ?
C75 C76 1.391(7) . ?
C75 H75A 0.9500 . ?
C76 C93 1.510(7) . ?
C77 C80 1.490(11) . ?
C77 C79 1.517(10) . ?
C77 C78 1.532(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C111 O111 1.310(6) . ?
C111 C116 1.425(7) . ?
C111 C112 1.435(7) . ?
C112 C113 1.406(7) . ?
C112 C124 1.467(8) . ?
C113 C114 1.379(7) . ?
C113 H11C 0.9500 . ?
C114 C115 1.379(7) . ?
C114 C117 1.539(6) . ?
C115 C116 1.409(7) . ?
C115 H11D 0.9500 . ?
C116 C121 1.485(7) . ?
C117 C619 1.522(7) . ?
C117 C620 1.525(8) . ?
C117 C118 1.534(7) . ?
C117 C120 1.537(7) . ?
C117 C119 1.541(8) . ?
C117 C618 1.578(8) . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C618 H61A 0.9800 . ?
C618 H61B 0.9800 . ?
C618 H61C 0.9800 . ?
C619 H61D 0.9800 . ?
C619 H61E 0.9800 . ?
C619 H61F 0.9800 . ?
C620 H62A 0.9800 . ?
C620 H62B 0.9800 . ?
C620 H62C 0.9800 . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C123 1.362(7) . ?
C122 C127 1.511(7) . ?
C123 H12F 0.9500 . ?
C124 H12G 0.9500 . ?
C125 C126 1.508(9) . ?
C125 H12H 0.9900 . ?
C125 H12I 0.9900 . ?
C126 O112 1.467(7) . ?
C126 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C127 O11 1.444(6) . ?
C127 H12L 0.9900 . ?
C127 H12M 0.9900 . ?
C131 O131 1.290(6) . ?
C131 C132 1.423(7) . ?
C131 C136 1.438(7) . ?
C132 C133 1.384(8) . ?
C132 C141 1.513(8) . ?
C133 C134 1.390(9) . ?
C133 H13D 0.9500 . ?
C134 C135 1.363(8) . ?
C134 C137 1.534(9) . ?
C135 C136 1.422(7) . ?
C135 H13E 0.9500 . ?
C136 C144 1.438(7) . ?
C137 C140 1.522(11) . ?
C137 C139 1.526(11) . ?
C137 C138 1.620(16) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13F 0.9800 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C142 C143 1.395(7) . ?
C143 H14F 0.9500 . ?
C144 H14G 0.9500 . ?
C145 C146 1.508(7) . ?
C145 H14H 0.9900 . ?
C145 H14I 0.9900 . ?
C146 O132 1.434(5) . ?
C146 H14J 0.9900 . ?
C146 H14K 0.9900 . ?
O31 H31A 0.8400 . ?
O51 H51G 0.8400 . ?

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
O131 Cd1 O131 113.58(18) . 2_556 ?
O131 Cd1 N134 96.22(13) . 2_556 ?
O131 Cd1 N134 81.91(13) 2_556 2_556 ?
O131 Cd1 N134 81.90(13) . . ?
O131 Cd1 N134 96.22(13) 2_556 . ?
N134 Cd1 N134 176.6(2) 2_556 . ?
O131 Cd1 O132 149.15(11) . . ?
O131 Cd1 O132 87.19(12) 2_556 . ?
N134 Cd1 O132 109.65(12) 2_556 . ?
N134 Cd1 O132 73.00(12) . . ?
O131 Cd1 O132 87.19(12) . 2_556 ?
O131 Cd1 O132 149.15(11) 2_556 2_556 ?
N134 Cd1 O132 72.99(13) 2_556 2_556 ?
N134 Cd1 O132 109.65(12) . 2_556 ?
O132 Cd1 O132 84.72(15) . 2_556 ?
O111 Cd2 O111 95.29(17) . 2_556 ?
O111 Cd2 N114 133.65(15) . 2_556 ?
O111 Cd2 N114 82.69(15) 2_556 2_556 ?
O111 Cd2 N114 82.69(15) . . ?
O111 Cd2 N114 133.65(15) 2_556 . ?
N114 Cd2 N114 130.6(3) 2_556 . ?
O111 Cd2 O1W 132.36(8) . . ?
O111 Cd2 O1W 132.35(9) 2_556 . ?
N114 Cd2 O1W 65.30(13) 2_556 . ?
N114 Cd2 O1W 65.31(13) . . ?
O111 Cd2 O112 137.67(12) . . ?
O111 Cd2 O112 80.73(12) 2_556 . ?
N114 Cd2 O112 87.96(15) 2_556 . ?
N114 Cd2 O112 71.16(15) . . ?
O1W Cd2 O112 64.59(8) . . ?
O111 Cd2 O112 80.73(12) . 2_556 ?
O111 Cd2 O112 137.67(12) 2_556 2_556 ?
N114 Cd2 O112 71.16(15) 2_556 2_556 ?
N114 Cd2 O112 87.96(15) . 2_556 ?
O1W Cd2 O112 64.59(8) . 2_556 ?
O112 Cd2 O112 129.18(17) . 2_556 ?
C123 N111 N112 110.9(4) . . ?
C123 N111 C121 129.5(4) . . ?
N112 N111 C121 119.5(4) . . ?
N113 N112 N111 106.2(4) . . ?
N112 N113 C122 109.3(4) . . ?
C124 N114 C125 118.2(5) . . ?
C124 N114 Cd2 124.6(4) . . ?
C125 N114 Cd2 116.8(4) . . ?
C143 N131 N132 112.0(5) . . ?
C143 N131 C141 128.0(4) . . ?
N132 N131 C141 119.9(5) . . ?
N133 N132 N131 106.7(5) . . ?
N132 N133 C142 109.4(4) . . ?
C144 N134 C145 119.1(4) . . ?
C144 N134 Cd1 128.8(3) . . ?
C145 N134 Cd1 112.1(3) . . ?
C12 C11 O11 120.0(5) . . ?
C12 C11 C16 123.8(5) . . ?
O11 C11 C16 116.1(5) . . ?
C11 C12 C13 117.2(5) . . ?
C11 C12 C91 122.8(5) . . ?
C13 C12 C91 119.9(6) . . ?
C14 C13 C12 123.5(6) . . ?
C14 C13 H13C 118.2 . . ?
C12 C13 H13C 118.2 . . ?
C13 C14 C15 116.9(5) . . ?
C13 C14 C17 123.1(5) . . ?
C15 C14 C17 120.0(5) . . ?
C14 C15 C16 123.1(5) . . ?
C14 C15 H15A 118.4 . . ?
C16 C15 H15A 118.4 . . ?
C11 C16 C15 115.5(5) . . ?
C11 C16 C94 124.0(5) . . ?
C15 C16 C94 120.4(5) . . ?
C20 C17 C14 111.0(5) . . ?
C20 C17 C520 132.3(7) . . ?
C14 C17 C520 110.2(6) . . ?
C20 C17 C518 76.4(11) . . ?
C14 C17 C518 110.1(7) . . ?
C520 C17 C518 110.5(7) . . ?
C20 C17 C18 112.0(5) . . ?
C14 C17 C18 108.8(5) . . ?
C520 C17 C18 29.8(7) . . ?
C518 C17 C18 133.4(9) . . ?
C20 C17 C519 34.5(10) . . ?
C14 C17 C519 109.1(7) . . ?
C520 C17 C519 108.0(7) . . ?
C518 C17 C519 108.8(7) . . ?
C18 C17 C519 81.1(9) . . ?
C20 C17 C19 107.0(5) . . ?
C14 C17 C19 110.1(5) . . ?
C520 C17 C19 80.1(8) . . ?
C518 C17 C19 33.4(11) . . ?
C18 C17 C19 108.0(6) . . ?
C519 C17 C19 133.7(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C518 H51A 109.5 . . ?
C17 C518 H51B 109.5 . . ?
H51A C518 H51B 109.5 . . ?
C17 C518 H51C 109.5 . . ?
H51A C518 H51C 109.5 . . ?
H51B C518 H51C 109.5 . . ?
C17 C519 H51D 109.5 . . ?
C17 C519 H51E 109.5 . . ?
H51D C519 H51E 109.5 . . ?
C17 C519 H51F 109.5 . . ?
H51D C519 H51F 109.5 . . ?
H51E C519 H51F 109.5 . . ?
C17 C520 H52A 109.5 . . ?
C17 C520 H52B 109.5 . . ?
H52A C520 H52B 109.5 . . ?
C17 C520 H52C 109.5 . . ?
H52A C520 H52C 109.5 . . ?
H52B C520 H52C 109.5 . . ?
O31 C31 C32 125.3(5) . . ?
O31 C31 C36 115.5(5) . . ?
C32 C31 C36 119.2(5) . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 C94 120.8(5) . . ?
C33 C32 C94 119.2(5) . . ?
C32 C33 C34 121.7(5) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C35 C34 C33 117.5(5) . . ?
C35 C34 C37 123.0(5) . . ?
C33 C34 C37 119.5(5) . . ?
C36 C35 C34 121.9(6) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C31 119.8(5) . . ?
C35 C36 C93 121.5(5) . . ?
C31 C36 C93 118.3(5) . . ?
C38 C37 C539 137.5(10) . . ?
C38 C37 C34 110.4(5) . . ?
C539 C37 C34 110.6(7) . . ?
C38 C37 C39 111.1(6) . . ?
C539 C37 C39 42.3(14) . . ?
C34 C37 C39 110.5(5) . . ?
C38 C37 C538 64.7(15) . . ?
C539 C37 C538 110.0(8) . . ?
C34 C37 C538 110.2(8) . . ?
C39 C37 C538 137.4(10) . . ?
C38 C37 C540 45.9(15) . . ?
C539 C37 C540 109.4(8) . . ?
C34 C37 C540 108.3(7) . . ?
C39 C37 C540 69.7(14) . . ?
C538 C37 C540 108.3(8) . . ?
C38 C37 C40 109.6(6) . . ?
C539 C37 C40 67.2(14) . . ?
C34 C37 C40 107.8(5) . . ?
C39 C37 C40 107.3(5) . . ?
C538 C37 C40 47.3(15) . . ?
C540 C37 C40 142.2(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C538 H53A 109.5 . . ?
C37 C538 H53B 109.5 . . ?
H53A C538 H53B 109.5 . . ?
C37 C538 H53C 109.5 . . ?
H53A C538 H53C 109.5 . . ?
H53B C538 H53C 109.5 . . ?
C37 C539 H53D 109.5 . . ?
C37 C539 H53E 109.5 . . ?
H53D C539 H53E 109.5 . . ?
C37 C539 H53F 109.5 . . ?
H53D C539 H53F 109.5 . . ?
H53E C539 H53F 109.5 . . ?
C37 C540 H54A 109.5 . . ?
C37 C540 H54B 109.5 . . ?
H54A C540 H54B 109.5 . . ?
C37 C540 H54C 109.5 . . ?
H54A C540 H54C 109.5 . . ?
H54B C540 H54C 109.5 . . ?
O71 C42 C142 112.0(4) . . ?
O71 C42 H42A 109.2 . . ?
C142 C42 H42A 109.2 . . ?
O71 C42 H42B 109.2 . . ?
C142 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O51 C51 C52 123.6(5) . . ?
O51 C51 C56 115.4(5) . . ?
C52 C51 C56 120.9(5) . . ?
C51 C52 C53 118.9(5) . . ?
C51 C52 C92 120.8(5) . . ?
C53 C52 C92 120.2(5) . . ?
C54 C53 C52 123.3(5) . . ?
C54 C53 H53G 118.3 . . ?
C52 C53 H53G 118.3 . . ?
C53 C54 C55 116.9(5) . . ?
C53 C54 C57 125.0(5) . . ?
C55 C54 C57 118.0(5) . . ?
C56 C55 C54 121.2(5) . . ?
C56 C55 H55A 119.4 . . ?
C54 C55 H55A 119.4 . . ?
C51 C56 C55 118.6(5) . . ?
C51 C56 C91 121.3(5) . . ?
C55 C56 C91 119.7(5) . . ?
C60 C57 C560 128.2(10) . . ?
C60 C57 C54 112.0(5) . . ?
C560 C57 C54 109.8(7) . . ?
C60 C57 C558 24.9(9) . . ?
C560 C57 C558 110.5(7) . . ?
C54 C57 C558 110.3(6) . . ?
C60 C57 C59 109.1(6) . . ?
C560 C57 C59 83.6(13) . . ?
C54 C57 C59 109.6(5) . . ?
C558 C57 C59 129.2(9) . . ?
C60 C57 C559 85.3(11) . . ?
C560 C57 C559 109.5(7) . . ?
C54 C57 C559 107.8(7) . . ?
C558 C57 C559 108.9(7) . . ?
C59 C57 C559 27.6(13) . . ?
C60 C57 C58 110.1(6) . . ?
C560 C57 C58 26.0(13) . . ?
C54 C57 C58 107.9(5) . . ?
C558 C57 C58 88.1(10) . . ?
C59 C57 C58 108.2(6) . . ?
C559 C57 C58 131.6(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C558 H55B 109.5 . . ?
C57 C558 H55C 109.5 . . ?
H55B C558 H55C 109.5 . . ?
C57 C558 H55D 109.5 . . ?
H55B C558 H55D 109.5 . . ?
H55C C558 H55D 109.5 . . ?
C57 C560 H56A 109.5 . . ?
C57 C560 H56B 109.5 . . ?
H56A C560 H56B 109.5 . . ?
C57 C560 H56C 109.5 . . ?
H56A C560 H56C 109.5 . . ?
H56B C560 H56C 109.5 . . ?
C57 C559 H55E 109.5 . . ?
C57 C559 H55F 109.5 . . ?
H55E C559 H55F 109.5 . . ?
C57 C559 H55G 109.5 . . ?
H55E C559 H55G 109.5 . . ?
H55F C559 H55G 109.5 . . ?
C72 C71 C76 122.4(4) . . ?
C72 C71 O71 118.4(4) . . ?
C76 C71 O71 119.2(4) . . ?
C71 C72 C73 118.1(5) . . ?
C71 C72 C92 122.2(4) . . ?
C73 C72 C92 119.4(4) . . ?
C74 C73 C72 122.2(5) . . ?
C74 C73 H73A 118.9 . . ?
C72 C73 H73A 118.9 . . ?
C73 C74 C75 118.3(5) . . ?
C73 C74 C77 123.9(5) . . ?
C75 C74 C77 117.8(5) . . ?
C76 C75 C74 121.4(5) . . ?
C76 C75 H75A 119.3 . . ?
C74 C75 H75A 119.3 . . ?
C75 C76 C71 117.7(5) . . ?
C75 C76 C93 118.9(5) . . ?
C71 C76 C93 123.3(4) . . ?
C80 C77 C79 109.2(7) . . ?
C80 C77 C78 108.6(7) . . ?
C79 C77 C78 108.1(6) . . ?
C80 C77 C74 110.4(5) . . ?
C79 C77 C74 110.3(5) . . ?
C78 C77 C74 110.2(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C12 C91 C56 110.7(4) . . ?
C12 C91 H91A 109.5 . . ?
C56 C91 H91A 109.5 . . ?
C12 C91 H91B 109.5 . . ?
C56 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C72 C92 C52 110.6(4) . . ?
C72 C92 H92A 109.5 . . ?
C52 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
C52 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C76 C93 C36 110.9(4) . . ?
C76 C93 H93A 109.5 . . ?
C36 C93 H93A 109.5 . . ?
C76 C93 H93B 109.5 . . ?
C36 C93 H93B 109.5 . . ?
H93A C93 H93B 108.0 . . ?
C16 C94 C32 112.3(4) . . ?
C16 C94 H94A 109.1 . . ?
C32 C94 H94A 109.1 . . ?
C16 C94 H94B 109.1 . . ?
C32 C94 H94B 109.1 . . ?
H94A C94 H94B 107.9 . . ?
O111 C111 C116 119.6(4) . . ?
O111 C111 C112 124.0(4) . . ?
C116 C111 C112 116.4(4) . . ?
C113 C112 C111 119.6(5) . . ?
C113 C112 C124 115.3(4) . . ?
C111 C112 C124 125.1(5) . . ?
C114 C113 C112 124.1(5) . . ?
C114 C113 H11C 118.0 . . ?
C112 C113 H11C 118.0 . . ?
C115 C114 C113 116.3(4) . . ?
C115 C114 C117 121.2(4) . . ?
C113 C114 C117 122.4(4) . . ?
C114 C115 C116 123.2(5) . . ?
C114 C115 H11D 118.4 . . ?
C116 C115 H11D 118.4 . . ?
C115 C116 C111 120.5(5) . . ?
C115 C116 C121 119.9(4) . . ?
C111 C116 C121 119.6(4) . . ?
C619 C117 C620 112.2(6) . . ?
C619 C117 C118 135.7(7) . . ?
C620 C117 C118 38.3(7) . . ?
C619 C117 C120 43.0(7) . . ?
C620 C117 C120 73.9(8) . . ?
C118 C117 C120 109.2(6) . . ?
C619 C117 C114 111.8(5) . . ?
C620 C117 C114 110.1(6) . . ?
C118 C117 C114 110.4(5) . . ?
C120 C117 C114 109.5(6) . . ?
C619 C117 C119 68.1(7) . . ?
C620 C117 C119 136.2(8) . . ?
C118 C117 C119 109.1(6) . . ?
C120 C117 C119 109.0(6) . . ?
C114 C117 C119 109.6(5) . . ?
C619 C117 C618 106.9(6) . . ?
C620 C117 C618 107.0(6) . . ?
C118 C117 C618 70.9(7) . . ?
C120 C117 C618 138.7(7) . . ?
C114 C117 C618 108.6(5) . . ?
C119 C117 C618 41.7(6) . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C618 H61A 109.5 . . ?
C117 C618 H61B 109.5 . . ?
H61A C618 H61B 109.5 . . ?
C117 C618 H61C 109.5 . . ?
H61A C618 H61C 109.5 . . ?
H61B C618 H61C 109.5 . . ?
C117 C619 H61D 109.5 . . ?
C117 C619 H61E 109.5 . . ?
H61D C619 H61E 109.5 . . ?
C117 C619 H61F 109.5 . . ?
H61D C619 H61F 109.5 . . ?
H61E C619 H61F 109.5 . . ?
C117 C620 H62A 109.5 . . ?
C117 C620 H62B 109.5 . . ?
H62A C620 H62B 109.5 . . ?
C117 C620 H62C 109.5 . . ?
H62A C620 H62C 109.5 . . ?
H62B C620 H62C 109.5 . . ?
N111 C121 C116 111.4(4) . . ?
N111 C121 H12D 109.3 . . ?
C116 C121 H12D 109.3 . . ?
N111 C121 H12E 109.3 . . ?
C116 C121 H12E 109.3 . . ?
H12D C121 H12E 108.0 . . ?
N113 C122 C123 109.1(5) . . ?
N113 C122 C127 121.9(4) . . ?
C123 C122 C127 129.0(5) . . ?
N111 C123 C122 104.4(4) . . ?
N111 C123 H12F 127.8 . . ?
C122 C123 H12F 127.8 . . ?
N114 C124 C112 127.6(5) . . ?
N114 C124 H12G 116.2 . . ?
C112 C124 H12G 116.2 . . ?
N114 C125 C126 107.6(5) . . ?
N114 C125 H12H 110.2 . . ?
C126 C125 H12H 110.2 . . ?
N114 C125 H12I 110.2 . . ?
C126 C125 H12I 110.2 . . ?
H12H C125 H12I 108.5 . . ?
O112 C126 C125 109.1(4) . . ?
O112 C126 H12J 109.9 . . ?
C125 C126 H12J 109.9 . . ?
O112 C126 H12K 109.9 . . ?
C125 C126 H12K 109.9 . . ?
H12J C126 H12K 108.3 . . ?
O11 C127 C122 109.7(4) . . ?
O11 C127 H12L 109.7 . . ?
C122 C127 H12L 109.7 . . ?
O11 C127 H12M 109.7 . . ?
C122 C127 H12M 109.7 . . ?
H12L C127 H12M 108.2 . . ?
O131 C131 C132 119.8(5) . . ?
O131 C131 C136 125.0(4) . . ?
C132 C131 C136 115.2(4) . . ?
C133 C132 C131 121.7(5) . . ?
C133 C132 C141 121.1(5) . . ?
C131 C132 C141 117.3(5) . . ?
C132 C133 C134 123.4(5) . . ?
C132 C133 H13D 118.3 . . ?
C134 C133 H13D 118.3 . . ?
C135 C134 C133 116.1(5) . . ?
C135 C134 C137 119.9(6) . . ?
C133 C134 C137 123.9(6) . . ?
C134 C135 C136 123.7(6) . . ?
C134 C135 H13E 118.1 . . ?
C136 C135 H13E 118.1 . . ?
C135 C136 C131 119.9(5) . . ?
C135 C136 C144 115.0(5) . . ?
C131 C136 C144 125.0(4) . . ?
C140 C137 C139 109.9(8) . . ?
C140 C137 C134 109.7(6) . . ?
C139 C137 C134 112.7(7) . . ?
C140 C137 C138 109.9(9) . . ?
C139 C137 C138 106.2(8) . . ?
C134 C137 C138 108.3(7) . . ?
C137 C138 H13A 109.5 . . ?
C137 C138 H13B 109.5 . . ?
H13A C138 H13B 109.5 . . ?
C137 C138 H13F 109.5 . . ?
H13A C138 H13F 109.5 . . ?
H13B C138 H13F 109.5 . . ?
C137 C139 H13G 109.5 . . ?
C137 C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
C137 C139 H13I 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C132 C141 N131 109.8(5) . . ?
C132 C141 H14D 109.7 . . ?
N131 C141 H14D 109.7 . . ?
C132 C141 H14E 109.7 . . ?
N131 C141 H14E 109.7 . . ?
H14D C141 H14E 108.2 . . ?
N133 C142 C143 107.7(5) . . ?
N133 C142 C42 124.2(5) . . ?
C143 C142 C42 128.1(5) . . ?
N131 C143 C142 104.2(4) . . ?
N131 C143 H14F 127.9 . . ?
C142 C143 H14F 127.9 . . ?
N134 C144 C136 127.2(4) . . ?
N134 C144 H14G 116.4 . . ?
C136 C144 H14G 116.4 . . ?
N134 C145 C146 110.7(4) . . ?
N134 C145 H14H 109.5 . . ?
C146 C145 H14H 109.5 . . ?
N134 C145 H14I 109.5 . . ?
C146 C145 H14I 109.5 . . ?
H14H C145 H14I 108.1 . . ?
O132 C146 C145 107.9(4) . . ?
O132 C146 H14J 110.1 . . ?
C145 C146 H14J 110.1 . . ?
O132 C146 H14K 110.1 . . ?
C145 C146 H14K 110.1 . . ?
H14J C146 H14K 108.4 . . ?
C11 O11 C127 113.8(4) . . ?
C31 O31 H31A 109.5 . . ?
C51 O51 H51G 109.5 . . ?
C71 O71 C42 114.1(4) . . ?
C111 O111 Cd2 124.0(3) . . ?
C126 O112 Cd2 108.6(3) . . ?
C131 O131 Cd1 131.1(3) . . ?
C146 O132 Cd1 112.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C123 N111 N112 N113 1.2(6) . . . . ?
C121 N111 N112 N113 -179.9(4) . . . . ?
N111 N112 N113 C122 -1.7(6) . . . . ?
O111 Cd2 N114 C124 24.5(5) . . . . ?
O111 Cd2 N114 C124 114.8(5) 2_556 . . . ?
N114 Cd2 N114 C124 -119.3(5) 2_556 . . . ?
O1W Cd2 N114 C124 -119.3(5) . . . . ?
O112 Cd2 N114 C124 170.7(5) . . . . ?
O112 Cd2 N114 C124 -56.4(5) 2_556 . . . ?
O111 Cd2 N114 C125 -162.8(4) . . . . ?
O111 Cd2 N114 C125 -72.5(5) 2_556 . . . ?
N114 Cd2 N114 C125 53.4(4) 2_556 . . . ?
O1W Cd2 N114 C125 53.4(4) . . . . ?
O112 Cd2 N114 C125 -16.6(4) . . . . ?
O112 Cd2 N114 C125 116.3(4) 2_556 . . . ?
C143 N131 N132 N133 -0.4(7) . . . . ?
C141 N131 N132 N133 178.2(5) . . . . ?
N131 N132 N133 C142 0.7(7) . . . . ?
O131 Cd1 N134 C144 1.3(4) . . . . ?
O131 Cd1 N134 C144 -111.7(4) 2_556 . . . ?
N134 Cd1 N134 C144 -55.4(4) 2_556 . . . ?
O132 Cd1 N134 C144 163.2(4) . . . . ?
O132 Cd1 N134 C144 85.4(4) 2_556 . . . ?
O131 Cd1 N134 C145 -179.6(3) . . . . ?
O131 Cd1 N134 C145 67.3(3) 2_556 . . . ?
N134 Cd1 N134 C145 123.7(3) 2_556 . . . ?
O132 Cd1 N134 C145 -17.8(3) . . . . ?
O132 Cd1 N134 C145 -95.6(3) 2_556 . . . ?
O11 C11 C12 C13 -177.2(4) . . . . ?
C16 C11 C12 C13 -1.9(8) . . . . ?
O11 C11 C12 C91 -1.5(8) . . . . ?
C16 C11 C12 C91 173.8(5) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C91 C12 C13 C14 -175.8(5) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C12 C13 C14 C17 -177.5(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C17 C14 C15 C16 178.6(5) . . . . ?
C12 C11 C16 C15 2.8(8) . . . . ?
O11 C11 C16 C15 178.3(4) . . . . ?
C12 C11 C16 C94 -173.9(5) . . . . ?
O11 C11 C16 C94 1.5(7) . . . . ?
C14 C15 C16 C11 -2.0(8) . . . . ?
C14 C15 C16 C94 174.9(5) . . . . ?
C13 C14 C17 C20 -127.0(7) . . . . ?
C15 C14 C17 C20 54.8(7) . . . . ?
C13 C14 C17 C520 77.8(10) . . . . ?
C15 C14 C17 C520 -100.4(10) . . . . ?
C13 C14 C17 C518 -44.4(13) . . . . ?
C15 C14 C17 C518 137.5(13) . . . . ?
C13 C14 C17 C18 109.4(7) . . . . ?
C15 C14 C17 C18 -68.7(8) . . . . ?
C13 C14 C17 C519 -163.8(12) . . . . ?
C15 C14 C17 C519 18.1(12) . . . . ?
C13 C14 C17 C19 -8.7(8) . . . . ?
C15 C14 C17 C19 173.1(6) . . . . ?
O31 C31 C32 C33 178.9(5) . . . . ?
C36 C31 C32 C33 0.9(8) . . . . ?
O31 C31 C32 C94 -4.5(8) . . . . ?
C36 C31 C32 C94 177.6(5) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C94 C32 C33 C34 -177.0(5) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C32 C33 C34 C37 177.3(5) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C37 C34 C35 C36 -177.6(5) . . . . ?
C34 C35 C36 C31 1.0(8) . . . . ?
C34 C35 C36 C93 173.9(5) . . . . ?
O31 C31 C36 C35 -179.4(4) . . . . ?
C32 C31 C36 C35 -1.3(7) . . . . ?
O31 C31 C36 C93 7.5(6) . . . . ?
C32 C31 C36 C93 -174.3(5) . . . . ?
C35 C34 C37 C38 -134.0(7) . . . . ?
C33 C34 C37 C38 48.9(8) . . . . ?
C35 C34 C37 C539 34.6(17) . . . . ?
C33 C34 C37 C539 -142.6(16) . . . . ?
C35 C34 C37 C39 -10.7(8) . . . . ?
C33 C34 C37 C39 172.2(6) . . . . ?
C35 C34 C37 C538 156.4(18) . . . . ?
C33 C34 C37 C538 -20.8(18) . . . . ?
C35 C34 C37 C540 -85.2(17) . . . . ?
C33 C34 C37 C540 97.6(17) . . . . ?
C35 C34 C37 C40 106.3(7) . . . . ?
C33 C34 C37 C40 -70.9(7) . . . . ?
O51 C51 C52 C53 179.7(5) . . . . ?
C56 C51 C52 C53 -1.3(9) . . . . ?
O51 C51 C52 C92 -3.9(8) . . . . ?
C56 C51 C52 C92 175.1(5) . . . . ?
C51 C52 C53 C54 -0.3(10) . . . . ?
C92 C52 C53 C54 -176.8(6) . . . . ?
C52 C53 C54 C55 -0.5(10) . . . . ?
C52 C53 C54 C57 179.0(6) . . . . ?
C53 C54 C55 C56 3.0(9) . . . . ?
C57 C54 C55 C56 -176.6(5) . . . . ?
O51 C51 C56 C55 -177.2(5) . . . . ?
C52 C51 C56 C55 3.7(8) . . . . ?
O51 C51 C56 C91 10.2(8) . . . . ?
C52 C51 C56 C91 -168.9(5) . . . . ?
C54 C55 C56 C51 -4.6(9) . . . . ?
C54 C55 C56 C91 168.1(5) . . . . ?
C53 C54 C57 C60 -6.2(10) . . . . ?
C55 C54 C57 C60 173.4(8) . . . . ?
C53 C54 C57 C560 142.5(16) . . . . ?
C55 C54 C57 C560 -37.9(16) . . . . ?
C53 C54 C57 C558 20.5(14) . . . . ?
C55 C54 C57 C558 -160.0(13) . . . . ?
C53 C54 C57 C59 -127.3(8) . . . . ?
C55 C54 C57 C59 52.2(8) . . . . ?
C53 C54 C57 C559 -98.2(16) . . . . ?
C55 C54 C57 C559 81.3(15) . . . . ?
C53 C54 C57 C58 115.1(8) . . . . ?
C55 C54 C57 C58 -65.3(8) . . . . ?
C76 C71 C72 C73 1.1(7) . . . . ?
O71 C71 C72 C73 179.1(4) . . . . ?
C76 C71 C72 C92 -173.7(4) . . . . ?
O71 C71 C72 C92 4.3(7) . . . . ?
C71 C72 C73 C74 0.2(7) . . . . ?
C92 C72 C73 C74 175.2(5) . . . . ?
C72 C73 C74 C75 -0.9(8) . . . . ?
C72 C73 C74 C77 178.6(5) . . . . ?
C73 C74 C75 C76 0.4(8) . . . . ?
C77 C74 C75 C76 -179.2(5) . . . . ?
C74 C75 C76 C71 0.9(7) . . . . ?
C74 C75 C76 C93 -175.3(5) . . . . ?
C72 C71 C76 C75 -1.6(7) . . . . ?
O71 C71 C76 C75 -179.6(4) . . . . ?
C72 C71 C76 C93 174.3(5) . . . . ?
O71 C71 C76 C93 -3.6(7) . . . . ?
C73 C74 C77 C80 120.6(7) . . . . ?
C75 C74 C77 C80 -59.8(8) . . . . ?
C73 C74 C77 C79 -118.6(7) . . . . ?
C75 C74 C77 C79 60.9(7) . . . . ?
C73 C74 C77 C78 0.7(8) . . . . ?
C75 C74 C77 C78 -179.8(5) . . . . ?
C11 C12 C91 C56 -115.3(6) . . . . ?
C13 C12 C91 C56 60.3(7) . . . . ?
C51 C56 C91 C12 78.0(6) . . . . ?
C55 C56 C91 C12 -94.5(6) . . . . ?
C71 C72 C92 C52 103.4(5) . . . . ?
C73 C72 C92 C52 -71.3(6) . . . . ?
C51 C52 C92 C72 -73.0(6) . . . . ?
C53 C52 C92 C72 103.4(6) . . . . ?
C75 C76 C93 C36 59.1(6) . . . . ?
C71 C76 C93 C36 -116.8(5) . . . . ?
C35 C36 C93 C76 -99.7(6) . . . . ?
C31 C36 C93 C76 73.2(6) . . . . ?
C11 C16 C94 C32 101.8(6) . . . . ?
C15 C16 C94 C32 -74.7(6) . . . . ?
C31 C32 C94 C16 -65.6(7) . . . . ?
C33 C32 C94 C16 111.1(6) . . . . ?
O111 C111 C112 C113 178.7(5) . . . . ?
C116 C111 C112 C113 0.5(7) . . . . ?
O111 C111 C112 C124 0.5(8) . . . . ?
C116 C111 C112 C124 -177.7(5) . . . . ?
C111 C112 C113 C114 0.6(9) . . . . ?
C124 C112 C113 C114 179.0(5) . . . . ?
C112 C113 C114 C115 -2.0(8) . . . . ?
C112 C113 C114 C117 -177.9(5) . . . . ?
C113 C114 C115 C116 2.2(8) . . . . ?
C117 C114 C115 C116 178.1(5) . . . . ?
C114 C115 C116 C111 -1.1(8) . . . . ?
C114 C115 C116 C121 -179.8(5) . . . . ?
O111 C111 C116 C115 -178.5(4) . . . . ?
C112 C111 C116 C115 -0.3(7) . . . . ?
O111 C111 C116 C121 0.1(7) . . . . ?
C112 C111 C116 C121 178.3(4) . . . . ?
C115 C114 C117 C619 -155.5(7) . . . . ?
C113 C114 C117 C619 20.2(8) . . . . ?
C115 C114 C117 C620 79.0(9) . . . . ?
C113 C114 C117 C620 -105.2(8) . . . . ?
C115 C114 C117 C118 38.1(8) . . . . ?
C113 C114 C117 C118 -146.1(7) . . . . ?
C115 C114 C117 C120 158.4(7) . . . . ?
C113 C114 C117 C120 -25.9(8) . . . . ?
C115 C114 C117 C119 -82.0(8) . . . . ?
C113 C114 C117 C119 93.7(8) . . . . ?
C115 C114 C117 C618 -37.8(8) . . . . ?
C113 C114 C117 C618 137.9(7) . . . . ?
C123 N111 C121 C116 -36.3(7) . . . . ?
N112 N111 C121 C116 145.1(4) . . . . ?
C115 C116 C121 N111 -94.8(6) . . . . ?
C111 C116 C121 N111 86.5(5) . . . . ?
N112 N113 C122 C123 1.7(6) . . . . ?
N112 N113 C122 C127 -179.0(5) . . . . ?
N112 N111 C123 C122 -0.2(5) . . . . ?
C121 N111 C123 C122 -179.0(4) . . . . ?
N113 C122 C123 N111 -0.9(6) . . . . ?
C127 C122 C123 N111 179.9(5) . . . . ?
C125 N114 C124 C112 -179.4(5) . . . . ?
Cd2 N114 C124 C112 -6.8(9) . . . . ?
C113 C112 C124 N114 167.4(6) . . . . ?
C111 C112 C124 N114 -14.3(9) . . . . ?
C124 N114 C125 C126 -141.6(6) . . . . ?
Cd2 N114 C125 C126 45.2(6) . . . . ?
N114 C125 C126 O112 -57.7(6) . . . . ?
N113 C122 C127 O11 87.5(6) . . . . ?
C123 C122 C127 O11 -93.4(6) . . . . ?
O131 C131 C132 C133 175.6(5) . . . . ?
C136 C131 C132 C133 -3.4(7) . . . . ?
O131 C131 C132 C141 -5.6(7) . . . . ?
C136 C131 C132 C141 175.4(5) . . . . ?
C131 C132 C133 C134 0.3(9) . . . . ?
C141 C132 C133 C134 -178.5(6) . . . . ?
C132 C133 C134 C135 2.8(10) . . . . ?
C132 C133 C134 C137 179.2(7) . . . . ?
C133 C134 C135 C136 -2.6(9) . . . . ?
C137 C134 C135 C136 -179.2(6) . . . . ?
C134 C135 C136 C131 -0.6(8) . . . . ?
C134 C135 C136 C144 175.8(5) . . . . ?
O131 C131 C136 C135 -175.4(5) . . . . ?
C132 C131 C136 C135 3.6(7) . . . . ?
O131 C131 C136 C144 8.6(8) . . . . ?
C132 C131 C136 C144 -172.5(5) . . . . ?
C135 C134 C137 C140 -64.1(12) . . . . ?
C133 C134 C137 C140 119.6(9) . . . . ?
C135 C134 C137 C139 173.1(7) . . . . ?
C133 C134 C137 C139 -3.2(12) . . . . ?
C135 C134 C137 C138 55.9(8) . . . . ?
C133 C134 C137 C138 -120.4(8) . . . . ?
C133 C132 C141 N131 99.2(6) . . . . ?
C131 C132 C141 N131 -79.6(6) . . . . ?
C143 N131 C141 C132 57.2(7) . . . . ?
N132 N131 C141 C132 -121.1(5) . . . . ?
N132 N133 C142 C143 -0.8(6) . . . . ?
N132 N133 C142 C42 178.4(5) . . . . ?
O71 C42 C142 N133 -93.8(6) . . . . ?
O71 C42 C142 C143 85.3(6) . . . . ?
N132 N131 C143 C142 -0.1(6) . . . . ?
C141 N131 C143 C142 -178.5(5) . . . . ?
N133 C142 C143 N131 0.5(6) . . . . ?
C42 C142 C143 N131 -178.7(5) . . . . ?
C145 N134 C144 C136 176.6(5) . . . . ?
Cd1 N134 C144 C136 -4.4(7) . . . . ?
C135 C136 C144 N134 -175.9(5) . . . . ?
C131 C136 C144 N134 0.4(8) . . . . ?
C144 N134 C145 C146 -135.5(5) . . . . ?
Cd1 N134 C145 C146 45.4(5) . . . . ?
N134 C145 C146 O132 -55.6(5) . . . . ?
C12 C11 O11 C127 -94.3(6) . . . . ?
C16 C11 O11 C127 90.2(5) . . . . ?
C122 C127 O11 C11 -149.6(4) . . . . ?
C72 C71 O71 C42 82.2(5) . . . . ?
C76 C71 O71 C42 -99.8(5) . . . . ?
C142 C42 O71 C71 78.5(5) . . . . ?
C116 C111 O111 Cd2 -150.5(3) . . . . ?
C112 C111 O111 Cd2 31.5(6) . . . . ?
O111 Cd2 O111 C111 -170.0(4) 2_556 . . . ?
N114 Cd2 O111 C111 105.1(4) 2_556 . . . ?
N114 Cd2 O111 C111 -36.6(3) . . . . ?
O1W Cd2 O111 C111 10.0(4) . . . . ?
O112 Cd2 O111 C111 -87.9(4) . . . . ?
O112 Cd2 O111 C111 52.5(3) 2_556 . . . ?
C125 C126 O112 Cd2 42.8(5) . . . . ?
O111 Cd2 O112 C126 40.1(4) . . . . ?
O111 Cd2 O112 C126 127.8(3) 2_556 . . . ?
N114 Cd2 O112 C126 -149.3(3) 2_556 . . . ?
N114 Cd2 O112 C126 -14.8(3) . . . . ?
O1W Cd2 O112 C126 -85.7(3) . . . . ?
O112 Cd2 O112 C126 -85.7(3) 2_556 . . . ?
C132 C131 O131 Cd1 168.6(3) . . . . ?
C136 C131 O131 Cd1 -12.5(7) . . . . ?
O131 Cd1 O131 C131 100.3(4) 2_556 . . . ?
N134 Cd1 O131 C131 -175.9(4) 2_556 . . . ?
N134 Cd1 O131 C131 7.0(4) . . . . ?
O132 Cd1 O131 C131 -28.5(5) . . . . ?
O132 Cd1 O131 C131 -103.3(4) 2_556 . . . ?
C145 C146 O132 Cd1 38.2(4) . . . . ?
O131 Cd1 O132 C146 25.1(4) . . . . ?
O131 Cd1 O132 C146 -109.3(3) 2_556 . . . ?
N134 Cd1 O132 C146 170.3(3) 2_556 . . . ?
N134 Cd1 O132 C146 -11.9(3) . . . . ?
O132 Cd1 O132 C146 100.5(3) 2_556 . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.113
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
_platon_squeeze_void_content
1 -0.003 -0.006 -0.008 11795 2314 ' '
_platon_squeeze_details          
;
The SQUEEZE routine of the program PLATON was used in order to eliminate
the contribution of disordered solvents molecules, thereby a final model
based only on the ordered part of the crystal structure was obtained.
The SQUEEZE routine suggested that a total potential solvent area volume of 11795
Ang³[52% of cell volume], and a void electron population of 2314 per cell.
Approximately 55 DMSO solvent molecule could be in the Void which account for
2310 electrons. 
;
_database_code_depnum_ccdc_archive 'CCDC 1007749'
#######################################################################
#
#                 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_shelxl
_audit_creation_date             2014-10-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C156 H196 Cd2 N16 O16'
_chemical_formula_sum            'C156 H196 Cd2 N16 O16'
_chemical_formula_weight         2776.08
_chemical_melting_point          2400C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   33.44(9)
_cell_length_b                   16.05(4)
_cell_length_c                   43.090(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.89(5)
_cell_angle_gamma                90
_cell_volume                     22631(83)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.68
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16263
_reflns_number_total             22087
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         22087
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1962P)²+67.5905P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2982
_refine_ls_wR_factor_ref         0.3148
_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.

 Due to the diffused electron density disorder in the solvent molecule
not be modelled, hence SQUZZEE routine was employed. The loop corresponds
to the void electrons are appended at the end of cif file.

 The Disordered t-butyl groups are refined isotropically for the better 
convergence.

 In order to model the disorder of t-butly groups we have employed several
restraints and constraints such as SIMU, DFIX etc.

 Hydrogen atom on the coordinated alcoholic and coordinated water molecule
is not fixed, but accounted for in unit molecular formula.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O004-H004
 0.87 with sigma of 0.01
 O00B-H00B
 0.87 with sigma of 0.01
 C01G-H004
 1.892575 with sigma of 0.02
 Cd01-H004
 3.120895 with sigma of 0.02
 C028-H00B
 1.951824 with sigma of 0.02
 Cd02-H00B
 3.236933 with sigma of 0.02
 C3-C02A \\sim C1-C02A \\sim C2-C02A
 with sigma of 0.001
 C01Z-C1 \\sim C01Z-C2 \\sim C01Z-C3 \\sim C1-C2 \\sim C1-C3 \\sim C2-C3
 with sigma of 0.002
 C02A-C01Z \\sim C02A-C1 \\sim C02A-C2 \\sim C02A-C3
 with sigma of 0.001
 C1A-C2A \\sim C1A-C3A \\sim C2A-C3A
 with sigma of 0.002
 C02A-C01Z \\sim C02A-C1A \\sim C02A-C2A \\sim C02A-C3A
 with sigma of 0.001
3. Rigid bond restraints
 C034, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02U, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C029, C031
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01P, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02H, C02V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C029) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C02U) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5. Others
 Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C2A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=
 Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Riding coordinates:
 C02Z(H5AA,H6AA,H7AA), C2A(H2AB,H2AC,H2AD)
6.b Secondary CH2 refined with riding coordinates:
 C00X(H00C,H00D), C011(H01A,H01B), C014(H01C,H01D), C01E(H01E,H01F), C01F(H01G,
 H01H), C01G(H01I,H01J), C01M(H01L,H01M), C01S(H01P,H01Q), C01X(H01R,H01S),
 C020(H02A,H02B), C027(H02C,H02D), C028(H02E,H02F)
6.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C015(H015),
 C017(H017), C01K(H01K), C01N(H01N), C01O(H01O), C01V(H01V), C01W(H01W),
 C022(H022), C023(H023), C024(H024), C025(H025)
6.d Idealised Me refined as rotating group:
 C02D(H02G,H02H,H02I), C02I(H02J,H02K,H02L), C02M(H02M,H02N,H02O), C02O(H02P,
 H02Q,H02R), C02P(H02S,H02T,H02U), C02S(H02V,H02W,H02X), C02U(H02Y,H02Z,H02{),
 C02V(H02,H02|,H02}), C02W(H0AA,H1AA,H02~), C02Y(H2AA,H3AA,H4AA), C031(H03A,
 H03B,H03C), C032(H03D,H03E,H03F), C033(H03G,H03H,H03I), C034(H03J,H03K,H03L),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1A(H1AB,H1AC,H1AD),
 C3A(H3AB,H3AC,H3AD)
6.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O00A(H00A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.7500 0.45599(3) 0.5000 0.03359(16) Uani 1 2 d DS T P . .
Cd02 Cd 0.7500 0.80077(3) 0.5000 0.04055(17) Uani 1 2 d DS T P . .
O004 O 0.76553(9) 0.5669(2) 0.53811(7) 0.0350(7) Uani 1 1 d D . . . .
H004 H 0.7529(6) 0.611(2) 0.5435(12) 0.053 Uiso 1 1 d D U . . .
O005 O 0.72351(10) 0.7065(2) 0.52890(8) 0.0387(7) Uani 1 1 d . . . . .
O006 O 0.65114(11) 0.7798(2) 0.38391(8) 0.0452(8) Uani 1 1 d . . . . .
H006 H 0.6665 0.7435 0.3785 0.068 Uiso 1 1 calc R U . . .
O007 O 0.69522(10) 0.6356(2) 0.37047(8) 0.0428(8) Uani 1 1 d . . . . .
O008 O 0.76828(11) 0.3800(2) 0.46171(8) 0.0424(8) Uani 1 1 d . . . . .
O009 O 0.58185(10) 0.7247(3) 0.42027(8) 0.0458(8) Uani 1 1 d . . . . .
O00A O 0.61370(11) 0.5916(2) 0.39154(8) 0.0459(8) Uani 1 1 d . . . . .
H00A H 0.6023 0.6205 0.4035 0.069 Uiso 1 1 calc R U . . .
O00B O 0.81777(13) 0.8679(2) 0.50046(10) 0.0494(9) Uani 1 1 d D . . . .
H00B H 0.8291(12) 0.899(3) 0.4880(5) 0.074 Uiso 1 1 d D U . . .
N00C N 0.81823(12) 0.4523(3) 0.51980(10) 0.0388(9) Uani 1 1 d . . . . .
N00F N 0.62903(12) 0.6272(2) 0.51440(10) 0.0370(9) Uani 1 1 d . . . . .
C00H C 0.84176(17) 0.3718(3) 0.47927(13) 0.0418(12) Uani 1 1 d . . . . .
N00I N 0.57290(15) 0.6123(3) 0.48058(12) 0.0519(11) Uani 1 1 d . . . . .
C00K C 0.62489(15) 0.6969(3) 0.49741(11) 0.0366(10) Uani 1 1 d . . . . .
H00K H 0.6426 0.7438 0.5000 0.044 Uiso 1 1 calc R U . . .
N00L N 0.59706(15) 0.5748(3) 0.50338(12) 0.0538(12) Uani 1 1 d . . . . .
N00M N 0.75917(15) 0.4000(3) 0.38541(11) 0.0516(11) Uani 1 1 d . . . . .
N00N N 0.77274(15) 0.8615(3) 0.54800(12) 0.0502(11) Uani 1 1 d . . . . .
C00O C 0.70909(14) 0.7263(3) 0.55359(11) 0.0378(10) Uani 1 1 d . . . . .
N00Q N 0.75016(17) 0.4852(4) 0.34661(11) 0.0637(15) Uani 1 1 d . . . . .
C00R C 0.72336(16) 0.7926(3) 0.57485(13) 0.0444(11) Uani 1 1 d . . . . .
C00S C 0.80358(17) 0.3597(3) 0.45700(12) 0.0413(11) Uani 1 1 d . . . . .
N00T N 0.75649(19) 0.4052(4) 0.35412(12) 0.0688(16) Uani 1 1 d . . . . .
C00U C 0.67736(14) 0.6757(3) 0.56165(12) 0.0403(11) Uani 1 1 d . . . . .
C00V C 0.67146(15) 0.6965(4) 0.31938(11) 0.0438(12) Uani 1 1 d . . . . .
C00W C 0.67196(15) 0.6276(3) 0.33979(11) 0.0389(11) Uani 1 1 d . . . . .
C00X C 0.82990(15) 0.4962(4) 0.55043(12) 0.0473(13) Uani 1 1 d . . . . .
H00C H 0.8599 0.5039 0.5559 0.057 Uiso 1 1 calc R U . . .
H00D H 0.8216 0.4630 0.5674 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.70603(16) 0.8063(4) 0.60160(13) 0.0477(13) Uani 1 1 d . . . . .
H00Y H 0.7166 0.8504 0.6156 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.84601(15) 0.4152(3) 0.50852(12) 0.0428(11) Uani 1 1 d . . . . .
H00Z H 0.8728 0.4169 0.5213 0.051 Uiso 1 1 calc R U . . .
C010 C 0.60398(17) 0.4742(4) 0.35777(12) 0.0461(12) Uani 1 1 d . . . . .
C011 C 0.66123(16) 0.6030(3) 0.54089(12) 0.0427(11) Uani 1 1 d . . . . .
H01A H 0.6839 0.5774 0.5327 0.051 Uiso 1 1 calc R U . . .
H01B H 0.6505 0.5606 0.5537 0.051 Uiso 1 1 calc R U . . .
C012 C 0.49618(17) 0.6927(4) 0.35370(14) 0.0559(15) Uani 1 1 d . . . . .
H012 H 0.4768 0.6508 0.3456 0.067 Uiso 1 1 calc R U . . .
C013 C 0.75357(16) 0.4728(4) 0.39845(12) 0.0472(12) Uani 1 1 d . . . . .
H013 H 0.7536 0.4843 0.4201 0.057 Uiso 1 1 calc R U . . .
C014 C 0.69209(17) 0.7778(4) 0.32973(13) 0.0486(13) Uani 1 1 d . . . . .
H01C H 0.7067 0.7979 0.3134 0.058 Uiso 1 1 calc R U . . .
H01D H 0.7123 0.7698 0.3498 0.058 Uiso 1 1 calc R U . . .
C015 C 0.5789(2) 0.4123(4) 0.34169(13) 0.0573(15) Uani 1 1 d . . . . .
H015 H 0.5899 0.3733 0.3292 0.069 Uiso 1 1 calc R U . . .
C016 C 0.58939(15) 0.6864(3) 0.47520(12) 0.0405(11) Uani 1 1 d . . . . .
C017 C 0.64721(17) 0.6897(4) 0.28819(12) 0.0461(12) Uani 1 1 d . . . . .
H017 H 0.6460 0.7353 0.2739 0.055 Uiso 1 1 calc R U . . .
C018 C 0.64980(16) 0.5574(4) 0.33111(11) 0.0465(13) Uani 1 1 d . . . . .
C019 C 0.62544(18) 0.6182(4) 0.27829(12) 0.0507(14) Uani 1 1 d . . . . .
C01A C 0.74770(16) 0.5282(4) 0.37327(12) 0.0473(13) Uani 1 1 d . . . . .
C01B C 0.58647(16) 0.5333(4) 0.37596(12) 0.0471(13) Uani 1 1 d . . . . .
C01C C 0.55279(15) 0.8169(4) 0.37747(12) 0.0461(12) Uani 1 1 d . . . . .
C01D C 0.64202(16) 0.8389(4) 0.36050(12) 0.0466(12) Uani 1 1 d . . . . .
C01E C 0.64694(16) 0.4853(4) 0.35326(11) 0.0454(12) Uani 1 1 d . . . . .
H01E H 0.6561 0.4335 0.3444 0.054 Uiso 1 1 calc R U . . .
H01F H 0.6652 0.4958 0.3741 0.054 Uiso 1 1 calc R U . . .
C01F C 0.73859(15) 0.6185(4) 0.37303(13) 0.0464(13) Uani 1 1 d . . . . .
H01G H 0.7542 0.6440 0.3928 0.056 Uiso 1 1 calc R U . . .
H01H H 0.7478 0.6449 0.3549 0.056 Uiso 1 1 calc R U . . .
C01G C 0.80844(15) 0.5813(4) 0.54757(12) 0.0433(11) Uani 1 1 d D . . . .
H01I H 0.8146 0.6107 0.5682 0.052 Uiso 1 1 calc R U . . .
H01J H 0.8181 0.6161 0.5316 0.052 Uiso 1 1 calc R U . . .
C01H C 0.80695(19) 0.3224(3) 0.42772(13) 0.0499(14) Uani 1 1 d . . . . .
C01I C 0.54566(17) 0.5285(4) 0.37802(12) 0.0515(14) Uani 1 1 d . . . . .
C01J C 0.5374(2) 0.4060(4) 0.34348(13) 0.0559(15) Uani 1 1 d . U . . .
C01K C 0.6480(2) 0.9050(4) 0.31150(15) 0.0574(15) Uani 1 1 d . . . . .
H01K H 0.6603 0.9069 0.2935 0.069 Uiso 1 1 calc R U . . .
C01L C 0.52454(16) 0.6766(4) 0.38140(12) 0.0460(12) Uani 1 1 d . . . . .
C01M C 0.58490(17) 0.8819(3) 0.38851(13) 0.0457(12) Uani 1 1 d . . . . .
H01L H 0.6028 0.8638 0.4086 0.055 Uiso 1 1 calc R U . . .
H01M H 0.5717 0.9349 0.3925 0.055 Uiso 1 1 calc R U . . .
C01N C 0.62621(17) 0.5514(4) 0.29995(11) 0.0473(13) Uani 1 1 d . . . . .
H01N H 0.6108 0.5024 0.2935 0.057 Uiso 1 1 calc R U . . .
C01O C 0.87872(18) 0.3409(4) 0.47209(13) 0.0524(14) Uani 1 1 d . . . . .
H01O H 0.9034 0.3481 0.4873 0.063 Uiso 1 1 calc R U . . .
C01P C 0.4949(2) 0.7695(5) 0.33694(16) 0.0659(16) Uani 1 1 d . U . . .
C01Q C 0.55241(15) 0.7415(4) 0.39319(12) 0.0500(14) Uani 1 1 d . . . . .
C01R C 0.66052(17) 0.8421(4) 0.33462(13) 0.0481(12) Uani 1 1 d . . . . .
C01S C 0.7690(2) 0.3149(4) 0.40256(13) 0.0560(15) Uani 1 1 d . . . . .
H01P H 0.7459 0.2978 0.4122 0.067 Uiso 1 1 calc R U . . .
H01Q H 0.7728 0.2717 0.3870 0.067 Uiso 1 1 calc R U . . .
C01T C 0.61036(18) 0.8949(4) 0.36338(14) 0.0506(13) Uani 1 1 d . . . . .
C01U C 0.8802(2) 0.3007(4) 0.44390(13) 0.0602(17) Uani 1 1 d . . . . .
C01V C 0.60077(19) 0.9561(4) 0.34076(15) 0.0595(16) Uani 1 1 d . . . . .
H01V H 0.5807 0.9960 0.3433 0.071 Uiso 1 1 calc R U . . .
C01W C 0.75673(18) 0.8494(4) 0.57192(14) 0.0503(13) Uani 1 1 d . . . . .
H01W H 0.7678 0.8813 0.5903 0.060 Uiso 1 1 calc R U . . .
C01X C 0.56905(16) 0.7441(4) 0.44961(12) 0.0465(12) Uani 1 1 d . . . . .
H01R H 0.5390 0.7384 0.4465 0.056 Uiso 1 1 calc R U . . .
H01S H 0.5764 0.8024 0.4558 0.056 Uiso 1 1 calc R U . . .
C01Y C 0.6186(2) 0.9635(4) 0.31411(15) 0.0588(16) Uani 1 1 d . . . . .
C01Z C 0.67433(15) 0.7587(4) 0.60840(12) 0.0521(14) Uani 1 1 d D U . . .
C020 C 0.52708(18) 0.5918(5) 0.39621(14) 0.0584(16) Uani 1 1 d . . . . .
H02A H 0.5436 0.5952 0.4181 0.070 Uiso 1 1 calc R U . . .
H02B H 0.4993 0.5733 0.3976 0.070 Uiso 1 1 calc R U . . .
C022 C 0.52410(19) 0.8284(4) 0.34953(14) 0.0563(15) Uani 1 1 d . . . . .
H022 H 0.5245 0.8794 0.3384 0.068 Uiso 1 1 calc R U . . .
C023 C 0.66135(17) 0.6930(4) 0.58852(13) 0.0477(12) Uani 1 1 d . . . . .
H023 H 0.6406 0.6577 0.5932 0.057 Uiso 1 1 calc R U . . .
C024 C 0.5214(2) 0.4649(4) 0.36152(14) 0.0579(16) Uani 1 1 d . . . . .
H024 H 0.4934 0.4618 0.3626 0.070 Uiso 1 1 calc R U . . .
C025 C 0.8439(2) 0.2949(4) 0.42187(15) 0.0624(18) Uani 1 1 d . . . . .
H025 H 0.8443 0.2710 0.4018 0.075 Uiso 1 1 calc R U . . .
C026 C 0.5994(2) 0.6086(5) 0.24463(13) 0.0623(17) Uani 1 1 d . . . . .
C027 C 0.80589(19) 0.9212(4) 0.55041(16) 0.0564(14) Uani 1 1 d . . . . .
H02C H 0.8183 0.9315 0.5730 0.068 Uiso 1 1 calc R U . . .
H02D H 0.7952 0.9748 0.5407 0.068 Uiso 1 1 calc R U . . .
C028 C 0.83735(18) 0.8874(4) 0.53373(15) 0.0518(13) Uani 1 1 d D . . . .
H02E H 0.8593 0.9289 0.5342 0.062 Uiso 1 1 calc R U . . .
H02F H 0.8497 0.8363 0.5446 0.062 Uiso 1 1 calc R U . . .
C029 C 0.4621(3) 0.7834(6) 0.3076(2) 0.0862(13) Uani 1 1 d . U . . .
C02A C 0.65719(13) 0.7753(3) 0.63857(10) 0.0632(17) Uani 1 1 d D U . . .
C02D C 0.6028(3) 0.6857(5) 0.22498(15) 0.080(2) Uani 1 1 d . . . . .
H02G H 0.5905 0.7333 0.2338 0.120 Uiso 1 1 calc R U . . .
H02H H 0.5885 0.6762 0.2030 0.120 Uiso 1 1 calc R U . . .
H02I H 0.6317 0.6974 0.2254 0.120 Uiso 1 1 calc R U . . .
C02F C 0.5099(2) 0.3391(5) 0.32480(17) 0.0703(18) Uani 1 1 d . U . . .
C02H C 0.6045(3) 1.0313(5) 0.28932(19) 0.0774(19) Uani 1 1 d . U . . .
C02I C 0.6149(3) 0.5348(5) 0.22828(15) 0.084(2) Uani 1 1 d . . . . .
H02J H 0.6444 0.5404 0.2297 0.125 Uiso 1 1 calc R U . . .
H02K H 0.6009 0.5335 0.2059 0.125 Uiso 1 1 calc R U . . .
H02L H 0.6093 0.4831 0.2387 0.125 Uiso 1 1 calc R U . . .
C02L C 0.9218(3) 0.2716(7) 0.43750(17) 0.103(3) Uani 1 1 d . U . . .
C02M C 0.9201(3) 0.2424(7) 0.4051(2) 0.115(4) Uani 1 1 d . U . . .
H02M H 0.9036 0.1915 0.4014 0.172 Uiso 1 1 calc R U . . .
H02N H 0.9478 0.2307 0.4021 0.172 Uiso 1 1 calc R U . . .
H02O H 0.9076 0.2855 0.3901 0.172 Uiso 1 1 calc R U . . .
C02O C 0.5562(3) 0.5933(7) 0.24660(19) 0.094(3) Uani 1 1 d . . . . .
H02P H 0.5548 0.5466 0.2610 0.140 Uiso 1 1 calc R U . . .
H02Q H 0.5402 0.5799 0.2255 0.140 Uiso 1 1 calc R U . . .
H02R H 0.5449 0.6434 0.2546 0.140 Uiso 1 1 calc R U . . .
C02P C 0.4795(4) 0.3873(8) 0.2971(3) 0.127(4) Uani 1 1 d . U . . .
H02S H 0.4764 0.4451 0.3036 0.191 Uiso 1 1 calc R U . . .
H02T H 0.4528 0.3598 0.2930 0.191 Uiso 1 1 calc R U . . .
H02U H 0.4906 0.3866 0.2778 0.191 Uiso 1 1 calc R U . . .
C02S C 0.9527(3) 0.3543(10) 0.4421(3) 0.135(4) Uani 1 1 d . U . . .
H02V H 0.9450 0.3915 0.4238 0.202 Uiso 1 1 calc R U . . .
H02W H 0.9810 0.3359 0.4437 0.202 Uiso 1 1 calc R U . . .
H02X H 0.9504 0.3842 0.4615 0.202 Uiso 1 1 calc R U . . .
C02U C 0.4725(3) 0.8654(6) 0.2885(2) 0.0936(18) Uani 1 1 d . U . . .
H02Y H 0.4711 0.9153 0.3013 0.140 Uiso 1 1 calc R U . . .
H02Z H 0.4527 0.8701 0.2684 0.140 Uiso 1 1 calc R U . . .
H02{ H 0.5001 0.8603 0.2843 0.140 Uiso 1 1 calc R U . . .
C02V C 0.6146(4) 1.1205(5) 0.3063(3) 0.111(4) Uani 1 1 d . U . . .
H02 H 0.6008 1.1249 0.3242 0.167 Uiso 1 1 calc R U . . .
H02| H 0.6049 1.1650 0.2910 0.167 Uiso 1 1 calc R U . . .
H02} H 0.6441 1.1259 0.3139 0.167 Uiso 1 1 calc R U . . .
C02W C 0.6268(4) 1.0275(8) 0.2628(3) 0.140(5) Uani 1 1 d . . . . .
H0AA H 0.6563 1.0267 0.2714 0.210 Uiso 1 1 calc R U . . .
H1AA H 0.6199 1.0764 0.2491 0.210 Uiso 1 1 calc R U . . .
H02~ H 0.6190 0.9767 0.2503 0.210 Uiso 1 1 calc R U . . .
C02Y C 0.9403(4) 0.2103(9) 0.4639(3) 0.156(6) Uani 1 1 d . U . . .
H2AA H 0.9392 0.2346 0.4846 0.234 Uiso 1 1 calc R U . . .
H3AA H 0.9688 0.1989 0.4629 0.234 Uiso 1 1 calc R U . . .
H4AA H 0.9247 0.1581 0.4611 0.234 Uiso 1 1 calc R U . . .
C02Z C 0.4854(4) 0.2972(8) 0.3446(3) 0.136(5) Uani 1 1 d . U . . .
H5AA H 0.4758 0.2431 0.3355 0.204 Uiso 1 1 d R U . . .
H6AA H 0.4618 0.3324 0.3458 0.204 Uiso 1 1 d R U . . .
H7AA H 0.5020 0.2890 0.3659 0.204 Uiso 1 1 d R U . . .
C031 C 0.4625(3) 0.7164(6) 0.2834(2) 0.0937(18) Uani 1 1 d . U . . .
H03A H 0.4907 0.7049 0.2817 0.141 Uiso 1 1 calc R U . . .
H03B H 0.4468 0.7348 0.2628 0.141 Uiso 1 1 calc R U . . .
H03C H 0.4502 0.6656 0.2900 0.141 Uiso 1 1 calc R U . . .
C032 C 0.5590(4) 1.0250(9) 0.2782(3) 0.142(5) Uani 1 1 d . . . . .
H03D H 0.5521 0.9712 0.2677 0.214 Uiso 1 1 calc R U . . .
H03E H 0.5494 1.0702 0.2632 0.214 Uiso 1 1 calc R U . . .
H03F H 0.5458 1.0294 0.2964 0.214 Uiso 1 1 calc R U . . .
C033 C 0.5330(3) 0.2789(7) 0.3088(3) 0.127(4) Uani 1 1 d . U . . .
H03G H 0.5511 0.3094 0.2977 0.190 Uiso 1 1 calc R U . . .
H03H H 0.5137 0.2456 0.2935 0.190 Uiso 1 1 calc R U . . .
H03I H 0.5492 0.2420 0.3247 0.190 Uiso 1 1 calc R U . . .
C034 C 0.4232(3) 0.8046(6) 0.3162(2) 0.0948(18) Uani 1 1 d . U . . .
H03J H 0.4124 0.7556 0.3252 0.142 Uiso 1 1 calc R U . . .
H03K H 0.4037 0.8228 0.2972 0.142 Uiso 1 1 calc R U . . .
H03L H 0.4276 0.8497 0.3318 0.142 Uiso 1 1 calc R U . . .
C1 C 0.6645(4) 0.8676(5) 0.6485(3) 0.126(8) Uani 0.637(17) 1 d D U P A 1
H1A H 0.6937 0.8765 0.6572 0.188 Uiso 0.637(17) 1 calc R U P A 1
H1B H 0.6489 0.8812 0.6648 0.188 Uiso 0.637(17) 1 calc R U P A 1
H1C H 0.6556 0.9036 0.6300 0.188 Uiso 0.637(17) 1 calc R U P A 1
C2 C 0.6792(4) 0.7182(8) 0.66576(17) 0.139(9) Uani 0.637(17) 1 d D U P A 1
H2A H 0.6668 0.6626 0.6633 0.209 Uiso 0.637(17) 1 calc R U P A 1
H2B H 0.6765 0.7418 0.6862 0.209 Uiso 0.637(17) 1 calc R U P A 1
H2C H 0.7082 0.7140 0.6650 0.209 Uiso 0.637(17) 1 calc R U P A 1
C3 C 0.6108(2) 0.7567(9) 0.6316(2) 0.100(6) Uani 0.637(17) 1 d D U P A 1
H3A H 0.5965 0.7966 0.6159 0.150 Uiso 0.637(17) 1 calc R U P A 1
H3B H 0.6005 0.7618 0.6512 0.150 Uiso 0.637(17) 1 calc R U P A 1
H3C H 0.6059 0.7000 0.6232 0.150 Uiso 0.637(17) 1 calc R U P A 1
C1A C 0.6889(4) 0.8226(9) 0.6636(3) 0.062(6) Uani 0.363(17) 1 d D U P A 2
H1AB H 0.7159 0.7970 0.6653 0.093 Uiso 0.363(17) 1 calc R U P A 2
H1AC H 0.6809 0.8199 0.6842 0.093 Uiso 0.363(17) 1 calc R U P A 2
H1AD H 0.6900 0.8810 0.6572 0.093 Uiso 0.363(17) 1 calc R U P A 2
C2A C 0.6479(5) 0.6907(7) 0.6529(4) 0.077(6) Uani 0.363(17) 1 d D U P A 2
H2AB H 0.6196 0.6912 0.6558 0.115 Uiso 0.363(17) 1 d R U P A 2
H2AC H 0.6665 0.6829 0.6734 0.115 Uiso 0.363(17) 1 d R U P A 2
H2AD H 0.6515 0.6450 0.6386 0.115 Uiso 0.363(17) 1 d R U P A 2
C3A C 0.6173(3) 0.8270(9) 0.6312(5) 0.131(13) Uani 0.363(17) 1 d D U P A 2
H3AB H 0.6237 0.8846 0.6264 0.196 Uiso 0.363(17) 1 calc R U P A 2
H3AC H 0.6043 0.8263 0.6496 0.196 Uiso 0.363(17) 1 calc R U P A 2
H3AD H 0.5986 0.8029 0.6128 0.196 Uiso 0.363(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O004 2.405(5) 2_656 ?
Cd01 O004 2.406(5) . ?
Cd01 O008 2.236(4) 2_656 ?
Cd01 O008 2.236(4) . ?
Cd01 N00C 2.266(7) 2_656 ?
Cd01 N00C 2.266(7) . ?
Cd02 O005 2.253(4) 2_656 ?
Cd02 O005 2.253(4) . ?
Cd02 O00B 2.506(7) 2_656 ?
Cd02 O00B 2.506(7) . ?
Cd02 N00N 2.271(5) 2_656 ?
Cd02 N00N 2.271(5) . ?
O004 H004 0.874(9) . ?
O004 C01G 1.427(7) . ?
O005 C00O 1.295(6) . ?
O006 H006 0.8400 . ?
O006 C01D 1.373(7) . ?
O007 C00W 1.395(6) . ?
O007 C01F 1.458(7) . ?
O008 C00S 1.280(7) . ?
O009 C01Q 1.389(6) . ?
O009 C01X 1.450(6) . ?
O00A H00A 0.8400 . ?
O00A C01B 1.379(7) . ?
O00B H00B 0.879(10) . ?
O00B C028 1.482(7) . ?
N00C C00X 1.476(7) . ?
N00C C00Z 1.281(7) . ?
N00F C00K 1.328(7) . ?
N00F N00L 1.367(6) . ?
N00F C011 1.451(7) . ?
C00H C00S 1.443(8) . ?
C00H C00Z 1.421(8) . ?
C00H C01O 1.424(8) . ?
N00I N00L 1.286(7) . ?
N00I C016 1.350(8) . ?
C00K H00K 0.9500 . ?
C00K C016 1.373(7) . ?
N00M N00T 1.336(6) . ?
N00M C013 1.326(8) . ?
N00M C01S 1.555(9) . ?
N00N C01W 1.270(8) . ?
N00N C027 1.453(8) . ?
C00O C00R 1.421(8) . ?
C00O C00U 1.434(7) . ?
N00Q N00T 1.330(9) . ?
N00Q C01A 1.358(7) . ?
C00R C00Y 1.410(7) . ?
C00R C01W 1.467(8) . ?
C00S C01H 1.422(7) . ?
C00U C011 1.501(8) . ?
C00U C023 1.400(7) . ?
C00V C00W 1.411(7) . ?
C00V C014 1.501(9) . ?
C00V C017 1.424(7) . ?
C00W C018 1.357(8) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00X C01G 1.536(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C01Z 1.386(8) . ?
C00Z H00Z 0.9500 . ?
C010 C015 1.390(9) . ?
C010 C01B 1.431(8) . ?
C010 C01E 1.500(9) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 H012 0.9500 . ?
C012 C01L 1.387(8) . ?
C012 C01P 1.425(11) . ?
C013 H013 0.9500 . ?
C013 C01A 1.386(8) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C014 C01R 1.521(8) . ?
C015 H015 0.9500 . ?
C015 C01J 1.407(10) . ?
C016 C01X 1.493(8) . ?
C017 H017 0.9500 . ?
C017 C019 1.379(9) . ?
C018 C01E 1.516(8) . ?
C018 C01N 1.413(7) . ?
C019 C01N 1.419(8) . ?
C019 C026 1.538(8) . ?
C01A C01F 1.481(9) . ?
C01B C01I 1.388(8) . ?
C01C C01M 1.502(8) . ?
C01C C01Q 1.388(9) . ?
C01C C022 1.389(8) . ?
C01D C01R 1.383(7) . ?
C01D C01T 1.414(9) . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01F H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01G H01I 0.9900 . ?
C01G H01J 0.9900 . ?
C01H C01S 1.495(9) . ?
C01H C025 1.382(9) . ?
C01I C020 1.494(9) . ?
C01I C024 1.402(9) . ?
C01J C024 1.399(10) . ?
C01J C02F 1.529(9) . ?
C01K H01K 0.9500 . ?
C01K C01R 1.419(8) . ?
C01K C01Y 1.381(9) . ?
C01L C01Q 1.419(8) . ?
C01L C020 1.499(10) . ?
C01M H01L 0.9900 . ?
C01M H01M 0.9900 . ?
C01M C01T 1.524(8) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01U 1.386(8) . ?
C01P C022 1.386(10) . ?
C01P C029 1.509(11) . ?
C01S H01P 0.9900 . ?
C01S H01Q 0.9900 . ?
C01T C01V 1.374(9) . ?
C01U C025 1.383(10) . ?
C01U C02L 1.545(10) . ?
C01V H01V 0.9500 . ?
C01V C01Y 1.403(9) . ?
C01W H01W 0.9500 . ?
C01X H01R 0.9900 . ?
C01X H01S 0.9900 . ?
C01Y C02H 1.529(9) . ?
C01Z C023 1.371(8) . ?
C01Z C02A 1.548(4) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 C02D 1.517(10) . ?
C026 C02I 1.522(10) . ?
C026 C02O 1.485(12) . ?
C027 H02C 0.9900 . ?
C027 H02D 0.9900 . ?
C027 C028 1.493(9) . ?
C028 H02E 0.9900 . ?
C028 H02F 0.9900 . ?
C029 C02U 1.628(13) . ?
C029 C031 1.499(13) . ?
C029 C034 1.463(13) . ?
C02A C1 1.548(5) . ?
C02A C2 1.548(4) . ?
C02A C3 1.548(6) . ?
C02A C1A 1.548(5) . ?
C02A C2A 1.548(5) . ?
C02A C3A 1.548(5) . ?
C02D H02G 0.9800 . ?
C02D H02H 0.9800 . ?
C02D H02I 0.9800 . ?
C02F C02P 1.599(15) . ?
C02F C02Z 1.463(13) . ?
C02F C033 1.490(13) . ?
C02H C02V 1.610(14) . ?
C02H C02W 1.490(12) . ?
C02H C032 1.502(14) . ?
C02I H02J 0.9800 . ?
C02I H02K 0.9800 . ?
C02I H02L 0.9800 . ?
C02L C02M 1.462(12) . ?
C02L C02S 1.669(18) . ?
C02L C02Y 1.536(11) . ?
C02M H02M 0.9800 . ?
C02M H02N 0.9800 . ?
C02M H02O 0.9800 . ?
C02O H02P 0.9800 . ?
C02O H02Q 0.9800 . ?
C02O H02R 0.9800 . ?
C02P H02S 0.9800 . ?
C02P H02T 0.9800 . ?
C02P H02U 0.9800 . ?
C02S H02V 0.9800 . ?
C02S H02W 0.9800 . ?
C02S H02X 0.9800 . ?
C02U H02Y 0.9800 . ?
C02U H02Z 0.9800 . ?
C02U H02{ 0.9800 . ?
C02V H02 0.9800 . ?
C02V H02| 0.9800 . ?
C02V H02} 0.9800 . ?
C02W H0AA 0.9800 . ?
C02W H1AA 0.9800 . ?
C02W H02~ 0.9800 . ?
C02Y H2AA 0.9800 . ?
C02Y H3AA 0.9800 . ?
C02Y H4AA 0.9800 . ?
C02Z H5AA 0.9795 . ?
C02Z H6AA 0.9798 . ?
C02Z H7AA 0.9809 . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03G 0.9800 . ?
C033 H03H 0.9800 . ?
C033 H03I 0.9800 . ?
C034 H03J 0.9800 . ?
C034 H03K 0.9800 . ?
C034 H03L 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C2A H2AB 0.9802 . ?
C2A H2AC 0.9798 . ?
C2A H2AD 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A H3AD 0.9800 . ?

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
O004 Cd01 O004 84.5(2) 2_656 . ?
O008 Cd01 O004 87.34(17) . 2_656 ?
O008 Cd01 O004 148.67(14) 2_656 2_656 ?
O008 Cd01 O004 148.68(14) . . ?
O008 Cd01 O004 87.33(17) 2_656 . ?
O008 Cd01 O008 113.9(2) . 2_656 ?
O008 Cd01 N00C 96.61(17) . 2_656 ?
O008 Cd01 N00C 81.74(17) 2_656 2_656 ?
O008 Cd01 N00C 81.74(17) . . ?
O008 Cd01 N00C 96.60(17) 2_656 . ?
N00C Cd01 O004 109.60(13) 2_656 . ?
N00C Cd01 O004 72.74(14) . . ?
N00C Cd01 O004 72.74(14) 2_656 2_656 ?
N00C Cd01 O004 109.60(13) . 2_656 ?
N00C Cd01 N00C 177.0(2) 2_656 . ?
O005 Cd02 O005 95.7(2) . 2_656 ?
O005 Cd02 O00B 80.52(19) . 2_656 ?
O005 Cd02 O00B 137.92(13) 2_656 2_656 ?
O005 Cd02 O00B 137.92(13) . . ?
O005 Cd02 O00B 80.52(19) 2_656 . ?
O005 Cd02 N00N 83.15(18) 2_656 2_656 ?
O005 Cd02 N00N 134.05(18) . 2_656 ?
O005 Cd02 N00N 83.14(18) . . ?
O005 Cd02 N00N 134.05(18) 2_656 . ?
O00B Cd02 O00B 129.0(2) 2_656 . ?
N00N Cd02 O00B 87.43(18) 2_656 . ?
N00N Cd02 O00B 71.08(17) . . ?
N00N Cd02 O00B 87.43(18) . 2_656 ?
N00N Cd02 O00B 71.08(17) 2_656 2_656 ?
N00N Cd02 N00N 129.2(3) 2_656 . ?
Cd01 O004 H004 136.5(18) . . ?
C01G O004 Cd01 112.2(3) . . ?
C01G O004 H004 108.0(16) . . ?
C00O O005 Cd02 123.0(3) . . ?
C01D O006 H006 109.5 . . ?
C00W O007 C01F 113.9(4) . . ?
C00S O008 Cd01 131.0(3) . . ?
C01Q O009 C01X 113.9(4) . . ?
C01B O00A H00A 109.5 . . ?
Cd02 O00B H00B 138(2) . . ?
C028 O00B Cd02 108.5(3) . . ?
C028 O00B H00B 108.1(17) . . ?
C00X N00C Cd01 112.6(3) . . ?
C00Z N00C Cd01 128.5(4) . . ?
C00Z N00C C00X 118.9(4) . . ?
C00K N00F N00L 110.0(4) . . ?
C00K N00F C011 129.4(4) . . ?
N00L N00F C011 120.6(4) . . ?
C00Z C00H C00S 124.6(4) . . ?
C00Z C00H C01O 115.5(5) . . ?
C01O C00H C00S 119.8(5) . . ?
N00L N00I C016 109.2(5) . . ?
N00F C00K H00K 127.5 . . ?
N00F C00K C016 104.9(4) . . ?
C016 C00K H00K 127.5 . . ?
N00I N00L N00F 107.5(5) . . ?
N00T N00M C01S 119.9(5) . . ?
C013 N00M N00T 112.7(5) . . ?
C013 N00M C01S 127.3(5) . . ?
C01W N00N Cd02 123.8(4) . . ?
C01W N00N C027 119.0(5) . . ?
C027 N00N Cd02 117.1(4) . . ?
O005 C00O C00R 125.5(5) . . ?
O005 C00O C00U 118.7(5) . . ?
C00R C00O C00U 115.7(4) . . ?
N00T N00Q C01A 108.6(5) . . ?
C00O C00R C01W 124.8(5) . . ?
C00Y C00R C00O 120.3(5) . . ?
C00Y C00R C01W 114.9(5) . . ?
O008 C00S C00H 125.4(5) . . ?
O008 C00S C01H 119.5(5) . . ?
C01H C00S C00H 115.2(5) . . ?
N00Q N00T N00M 106.3(5) . . ?
C00O C00U C011 119.2(4) . . ?
C023 C00U C00O 121.1(5) . . ?
C023 C00U C011 119.7(5) . . ?
C00W C00V C014 123.4(5) . . ?
C00W C00V C017 117.4(5) . . ?
C017 C00V C014 119.0(5) . . ?
O007 C00W C00V 116.8(5) . . ?
C018 C00W O007 120.3(4) . . ?
C018 C00W C00V 122.9(5) . . ?
N00C C00X H00C 110.0 . . ?
N00C C00X H00D 110.0 . . ?
N00C C00X C01G 108.6(4) . . ?
H00C C00X H00D 108.3 . . ?
C01G C00X H00C 110.0 . . ?
C01G C00X H00D 110.0 . . ?
C00R C00Y H00Y 118.4 . . ?
C01Z C00Y C00R 123.2(5) . . ?
C01Z C00Y H00Y 118.4 . . ?
N00C C00Z C00H 128.1(5) . . ?
N00C C00Z H00Z 116.0 . . ?
C00H C00Z H00Z 116.0 . . ?
C015 C010 C01B 118.3(6) . . ?
C015 C010 C01E 121.1(5) . . ?
C01B C010 C01E 120.2(5) . . ?
N00F C011 C00U 112.2(4) . . ?
N00F C011 H01A 109.2 . . ?
N00F C011 H01B 109.2 . . ?
C00U C011 H01A 109.2 . . ?
C00U C011 H01B 109.2 . . ?
H01A C011 H01B 107.9 . . ?
C01L C012 H012 118.6 . . ?
C01L C012 C01P 122.7(6) . . ?
C01P C012 H012 118.6 . . ?
N00M C013 H013 128.0 . . ?
N00M C013 C01A 104.1(5) . . ?
C01A C013 H013 128.0 . . ?
C00V C014 H01C 109.7 . . ?
C00V C014 H01D 109.7 . . ?
C00V C014 C01R 110.0(5) . . ?
H01C C014 H01D 108.2 . . ?
C01R C014 H01C 109.7 . . ?
C01R C014 H01D 109.7 . . ?
C010 C015 H015 119.2 . . ?
C010 C015 C01J 121.7(6) . . ?
C01J C015 H015 119.2 . . ?
N00I C016 C00K 108.3(5) . . ?
N00I C016 C01X 122.2(5) . . ?
C00K C016 C01X 129.4(5) . . ?
C00V C017 H017 119.4 . . ?
C019 C017 C00V 121.1(5) . . ?
C019 C017 H017 119.4 . . ?
C00W C018 C01E 124.2(5) . . ?
C00W C018 C01N 119.0(5) . . ?
C01N C018 C01E 116.8(5) . . ?
C017 C019 C01N 119.3(5) . . ?
C017 C019 C026 122.4(5) . . ?
C01N C019 C026 118.3(6) . . ?
N00Q C01A C013 108.2(6) . . ?
N00Q C01A C01F 122.7(5) . . ?
C013 C01A C01F 129.0(5) . . ?
O00A C01B C010 114.4(5) . . ?
O00A C01B C01I 124.5(5) . . ?
C01I C01B C010 121.1(5) . . ?
C01Q C01C C01M 121.9(5) . . ?
C01Q C01C C022 117.7(5) . . ?
C022 C01C C01M 120.2(6) . . ?
O006 C01D C01R 123.3(5) . . ?
O006 C01D C01T 115.6(5) . . ?
C01R C01D C01T 120.9(5) . . ?
C010 C01E C018 111.0(4) . . ?
C010 C01E H01E 109.4 . . ?
C010 C01E H01F 109.4 . . ?
C018 C01E H01E 109.4 . . ?
C018 C01E H01F 109.4 . . ?
H01E C01E H01F 108.0 . . ?
O007 C01F C01A 112.6(4) . . ?
O007 C01F H01G 109.1 . . ?
O007 C01F H01H 109.1 . . ?
C01A C01F H01G 109.1 . . ?
C01A C01F H01H 109.1 . . ?
H01G C01F H01H 107.8 . . ?
O004 C01G C00X 107.8(4) . . ?
O004 C01G H01I 110.2 . . ?
O004 C01G H01J 110.2 . . ?
C00X C01G H01I 110.2 . . ?
C00X C01G H01J 110.2 . . ?
H01I C01G H01J 108.5 . . ?
C00S C01H C01S 117.8(5) . . ?
C025 C01H C00S 122.2(6) . . ?
C025 C01H C01S 120.0(5) . . ?
C01B C01I C020 121.0(5) . . ?
C01B C01I C024 118.8(6) . . ?
C024 C01I C020 120.1(6) . . ?
C015 C01J C02F 120.9(6) . . ?
C024 C01J C015 118.4(6) . . ?
C024 C01J C02F 120.6(6) . . ?
C01R C01K H01K 118.7 . . ?
C01Y C01K H01K 118.7 . . ?
C01Y C01K C01R 122.6(6) . . ?
C012 C01L C01Q 117.0(6) . . ?
C012 C01L C020 120.3(5) . . ?
C01Q C01L C020 122.6(5) . . ?
C01C C01M H01L 109.7 . . ?
C01C C01M H01M 109.7 . . ?
C01C C01M C01T 109.8(5) . . ?
H01L C01M H01M 108.2 . . ?
C01T C01M H01L 109.7 . . ?
C01T C01M H01M 109.7 . . ?
C018 C01N C019 120.3(6) . . ?
C018 C01N H01N 119.9 . . ?
C019 C01N H01N 119.9 . . ?
C00H C01O H01O 118.6 . . ?
C01U C01O C00H 122.9(6) . . ?
C01U C01O H01O 118.6 . . ?
C012 C01P C029 119.5(6) . . ?
C022 C01P C012 116.5(6) . . ?
C022 C01P C029 124.0(7) . . ?
O009 C01Q C01L 117.2(5) . . ?
C01C C01Q O009 120.2(5) . . ?
C01C C01Q C01L 122.4(5) . . ?
C01D C01R C014 121.6(5) . . ?
C01D C01R C01K 118.4(5) . . ?
C01K C01R C014 119.9(5) . . ?
N00M C01S H01P 109.7 . . ?
N00M C01S H01Q 109.7 . . ?
C01H C01S N00M 109.8(5) . . ?
C01H C01S H01P 109.7 . . ?
C01H C01S H01Q 109.7 . . ?
H01P C01S H01Q 108.2 . . ?
C01D C01T C01M 120.8(5) . . ?
C01V C01T C01D 117.5(6) . . ?
C01V C01T C01M 121.3(5) . . ?
C01O C01U C02L 119.6(6) . . ?
C025 C01U C01O 116.6(5) . . ?
C025 C01U C02L 123.6(6) . . ?
C01T C01V H01V 117.8 . . ?
C01T C01V C01Y 124.4(6) . . ?
C01Y C01V H01V 117.8 . . ?
N00N C01W C00R 128.3(5) . . ?
N00N C01W H01W 115.9 . . ?
C00R C01W H01W 115.9 . . ?
O009 C01X C016 109.8(4) . . ?
O009 C01X H01R 109.7 . . ?
O009 C01X H01S 109.7 . . ?
C016 C01X H01R 109.7 . . ?
C016 C01X H01S 109.7 . . ?
H01R C01X H01S 108.2 . . ?
C01K C01Y C01V 116.0(5) . . ?
C01K C01Y C02H 123.3(6) . . ?
C01V C01Y C02H 120.7(6) . . ?
C00Y C01Z C02A 120.9(4) . . ?
C023 C01Z C00Y 116.7(5) . . ?
C023 C01Z C02A 122.2(4) . . ?
C01I C020 C01L 112.8(5) . . ?
C01I C020 H02A 109.0 . . ?
C01I C020 H02B 109.0 . . ?
C01L C020 H02A 109.0 . . ?
C01L C020 H02B 109.0 . . ?
H02A C020 H02B 107.8 . . ?
C01C C022 H022 118.2 . . ?
C01P C022 C01C 123.6(7) . . ?
C01P C022 H022 118.2 . . ?
C00U C023 H023 118.5 . . ?
C01Z C023 C00U 122.9(5) . . ?
C01Z C023 H023 118.5 . . ?
C01I C024 H024 119.1 . . ?
C01J C024 C01I 121.8(6) . . ?
C01J C024 H024 119.1 . . ?
C01H C025 C01U 123.1(6) . . ?
C01H C025 H025 118.5 . . ?
C01U C025 H025 118.5 . . ?
C02D C026 C019 110.6(6) . . ?
C02D C026 C02I 107.7(6) . . ?
C02I C026 C019 109.5(5) . . ?
C02O C026 C019 109.4(5) . . ?
C02O C026 C02D 110.7(7) . . ?
C02O C026 C02I 109.0(8) . . ?
N00N C027 H02C 109.8 . . ?
N00N C027 H02D 109.8 . . ?
N00N C027 C028 109.2(5) . . ?
H02C C027 H02D 108.3 . . ?
C028 C027 H02C 109.8 . . ?
C028 C027 H02D 109.8 . . ?
O00B C028 C027 109.1(5) . . ?
O00B C028 H02E 109.9 . . ?
O00B C028 H02F 109.9 . . ?
C027 C028 H02E 109.9 . . ?
C027 C028 H02F 109.9 . . ?
H02E C028 H02F 108.3 . . ?
C01P C029 C02U 110.4(7) . . ?
C031 C029 C01P 111.6(7) . . ?
C031 C029 C02U 101.3(8) . . ?
C034 C029 C01P 110.7(8) . . ?
C034 C029 C02U 103.5(8) . . ?
C034 C029 C031 118.5(8) . . ?
C01Z C02A C1 109.45(10) . . ?
C01Z C02A C2 109.48(13) . . ?
C01Z C02A C1A 110.6(7) . . ?
C01Z C02A C2A 108.8(8) . . ?
C01Z C02A C3A 111.8(9) . . ?
C2 C02A C1 109.45(15) . . ?
C3 C02A C01Z 109.52(13) . . ?
C3 C02A C1 109.44(9) . . ?
C3 C02A C2 109.48(13) . . ?
C1A C02A C2A 108.5(5) . . ?
C3A C02A C1A 108.5(5) . . ?
C3A C02A C2A 108.5(5) . . ?
C026 C02D H02G 109.5 . . ?
C026 C02D H02H 109.5 . . ?
C026 C02D H02I 109.5 . . ?
H02G C02D H02H 109.5 . . ?
H02G C02D H02I 109.5 . . ?
H02H C02D H02I 109.5 . . ?
C01J C02F C02P 105.9(7) . . ?
C02Z C02F C01J 111.4(6) . . ?
C02Z C02F C02P 108.0(9) . . ?
C02Z C02F C033 112.1(9) . . ?
C033 C02F C01J 112.8(7) . . ?
C033 C02F C02P 106.2(9) . . ?
C01Y C02H C02V 108.1(7) . . ?
C02W C02H C01Y 112.1(6) . . ?
C02W C02H C02V 107.1(9) . . ?
C02W C02H C032 112.7(9) . . ?
C032 C02H C01Y 108.7(7) . . ?
C032 C02H C02V 107.9(9) . . ?
C026 C02I H02J 109.5 . . ?
C026 C02I H02K 109.5 . . ?
C026 C02I H02L 109.5 . . ?
H02J C02I H02K 109.5 . . ?
H02J C02I H02L 109.5 . . ?
H02K C02I H02L 109.5 . . ?
C01U C02L C02S 107.3(8) . . ?
C02M C02L C01U 114.0(8) . . ?
C02M C02L C02S 105.7(9) . . ?
C02M C02L C02Y 115.6(8) . . ?
C02Y C02L C01U 107.6(7) . . ?
C02Y C02L C02S 106.1(10) . . ?
C02L C02M H02M 109.5 . . ?
C02L C02M H02N 109.5 . . ?
C02L C02M H02O 109.5 . . ?
H02M C02M H02N 109.5 . . ?
H02M C02M H02O 109.5 . . ?
H02N C02M H02O 109.5 . . ?
C026 C02O H02P 109.5 . . ?
C026 C02O H02Q 109.5 . . ?
C026 C02O H02R 109.5 . . ?
H02P C02O H02Q 109.5 . . ?
H02P C02O H02R 109.5 . . ?
H02Q C02O H02R 109.5 . . ?
C02F C02P H02S 109.5 . . ?
C02F C02P H02T 109.5 . . ?
C02F C02P H02U 109.5 . . ?
H02S C02P H02T 109.5 . . ?
H02S C02P H02U 109.5 . . ?
H02T C02P H02U 109.5 . . ?
C02L C02S H02V 109.5 . . ?
C02L C02S H02W 109.5 . . ?
C02L C02S H02X 109.5 . . ?
H02V C02S H02W 109.5 . . ?
H02V C02S H02X 109.5 . . ?
H02W C02S H02X 109.5 . . ?
C029 C02U H02Y 109.5 . . ?
C029 C02U H02Z 109.5 . . ?
C029 C02U H02{ 109.5 . . ?
H02Y C02U H02Z 109.5 . . ?
H02Y C02U H02{ 109.5 . . ?
H02Z C02U H02{ 109.5 . . ?
C02H C02V H02 109.5 . . ?
C02H C02V H02| 109.5 . . ?
C02H C02V H02} 109.5 . . ?
H02 C02V H02| 109.5 . . ?
H02 C02V H02} 109.5 . . ?
H02| C02V H02} 109.5 . . ?
C02H C02W H0AA 109.5 . . ?
C02H C02W H1AA 109.5 . . ?
C02H C02W H02~ 109.5 . . ?
H0AA C02W H1AA 109.5 . . ?
H0AA C02W H02~ 109.5 . . ?
H1AA C02W H02~ 109.5 . . ?
C02L C02Y H2AA 109.5 . . ?
C02L C02Y H3AA 109.5 . . ?
C02L C02Y H4AA 109.5 . . ?
H2AA C02Y H3AA 109.5 . . ?
H2AA C02Y H4AA 109.5 . . ?
H3AA C02Y H4AA 109.5 . . ?
C02F C02Z H5AA 110.6 . . ?
C02F C02Z H6AA 108.6 . . ?
C02F C02Z H7AA 109.3 . . ?
H5AA C02Z H6AA 109.5 . . ?
H5AA C02Z H7AA 109.4 . . ?
H6AA C02Z H7AA 109.4 . . ?
C029 C031 H03A 109.5 . . ?
C029 C031 H03B 109.5 . . ?
C029 C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02H C032 H03D 109.5 . . ?
C02H C032 H03E 109.5 . . ?
C02H C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02F C033 H03G 109.5 . . ?
C02F C033 H03H 109.5 . . ?
C02F C033 H03I 109.5 . . ?
H03G C033 H03H 109.5 . . ?
H03G C033 H03I 109.5 . . ?
H03H C033 H03I 109.5 . . ?
C029 C034 H03J 109.5 . . ?
C029 C034 H03K 109.5 . . ?
C029 C034 H03L 109.5 . . ?
H03J C034 H03K 109.5 . . ?
H03J C034 H03L 109.5 . . ?
H03K C034 H03L 109.5 . . ?
C02A C1 H1A 109.5 . . ?
C02A C1 H1B 109.5 . . ?
C02A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C02A C2 H2A 109.5 . . ?
C02A C2 H2B 109.5 . . ?
C02A C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02A C3 H3A 109.5 . . ?
C02A C3 H3B 109.5 . . ?
C02A C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C02A C1A H1AB 109.5 . . ?
C02A C1A H1AC 109.5 . . ?
C02A C1A H1AD 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H1AB C1A H1AD 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
C02A C2A H2AB 108.8 . . ?
C02A C2A H2AC 109.3 . . ?
C02A C2A H2AD 110.3 . . ?
H2AB C2A H2AC 109.5 . . ?
H2AB C2A H2AD 109.4 . . ?
H2AC C2A H2AD 109.5 . . ?
C02A C3A H3AB 109.5 . . ?
C02A C3A H3AC 109.5 . . ?
C02A C3A H3AD 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
H3AB C3A H3AD 109.5 . . ?
H3AC C3A H3AD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd01 O004 C01G C00X -38.8(5) . . . . ?
Cd01 O008 C00S C00H 10.4(7) . . . . ?
Cd01 O008 C00S C01H -169.3(4) . . . . ?
Cd01 N00C C00X C01G -47.2(5) . . . . ?
Cd01 N00C C00Z C00H 5.3(8) . . . . ?
Cd02 O005 C00O C00R -31.7(7) . . . . ?
Cd02 O005 C00O C00U 151.5(4) . . . . ?
Cd02 O00B C028 C027 -41.7(5) . . . . ?
Cd02 N00N C01W C00R 4.2(9) . . . . ?
Cd02 N00N C027 C028 -43.8(6) . . . . ?
O005 C00O C00R C00Y -177.9(5) . . . . ?
O005 C00O C00R C01W 0.3(9) . . . . ?
O005 C00O C00U C011 -1.4(7) . . . . ?
O005 C00O C00U C023 178.4(5) . . . . ?
O006 C01D C01R C014 1.6(9) . . . . ?
O006 C01D C01R C01K 178.6(6) . . . . ?
O006 C01D C01T C01M -7.7(8) . . . . ?
O006 C01D C01T C01V 178.8(5) . . . . ?
O007 C00W C018 C01E 2.3(8) . . . . ?
O007 C00W C018 C01N 179.4(5) . . . . ?
O008 C00S C01H C01S 5.0(8) . . . . ?
O008 C00S C01H C025 -176.3(5) . . . . ?
O00A C01B C01I C020 4.3(9) . . . . ?
O00A C01B C01I C024 -178.5(5) . . . . ?
N00C C00X C01G O004 56.7(5) . . . . ?
N00F C00K C016 N00I 2.4(6) . . . . ?
N00F C00K C016 C01X 179.9(5) . . . . ?
C00H C00S C01H C01S -174.8(5) . . . . ?
C00H C00S C01H C025 3.9(8) . . . . ?
C00H C01O C01U C025 2.9(10) . . . . ?
C00H C01O C01U C02L 178.0(7) . . . . ?
N00I C016 C01X O009 -88.9(6) . . . . ?
C00K N00F N00L N00I -1.9(6) . . . . ?
C00K N00F C011 C00U 35.6(7) . . . . ?
C00K C016 C01X O009 94.0(6) . . . . ?
N00L N00F C00K C016 -0.3(5) . . . . ?
N00L N00F C011 C00U -145.0(5) . . . . ?
N00L N00I C016 C00K -3.7(6) . . . . ?
N00L N00I C016 C01X 178.6(5) . . . . ?
N00M C013 C01A N00Q 0.0(6) . . . . ?
N00M C013 C01A C01F 177.7(5) . . . . ?
N00N C027 C028 O00B 56.4(6) . . . . ?
C00O C00R C00Y C01Z -1.3(9) . . . . ?
C00O C00R C01W N00N 15.5(10) . . . . ?
C00O C00U C011 N00F -85.7(6) . . . . ?
C00O C00U C023 C01Z 0.7(8) . . . . ?
N00Q C01A C01F O007 94.2(6) . . . . ?
C00R C00O C00U C011 -178.5(5) . . . . ?
C00R C00O C00U C023 1.3(7) . . . . ?
C00R C00Y C01Z C023 3.3(9) . . . . ?
C00R C00Y C01Z C02A 178.5(5) . . . . ?
C00S C00H C00Z N00C -2.0(9) . . . . ?
C00S C00H C01O C01U 1.6(8) . . . . ?
C00S C01H C01S N00M 79.3(6) . . . . ?
C00S C01H C025 C01U 0.6(10) . . . . ?
N00T N00M C013 C01A -1.2(7) . . . . ?
N00T N00M C01S C01H 121.7(6) . . . . ?
N00T N00Q C01A C013 1.2(7) . . . . ?
N00T N00Q C01A C01F -176.7(5) . . . . ?
C00U C00O C00R C00Y -1.0(7) . . . . ?
C00U C00O C00R C01W 177.2(5) . . . . ?
C00V C00W C018 C01E -174.8(5) . . . . ?
C00V C00W C018 C01N 2.3(8) . . . . ?
C00V C014 C01R C01D 73.6(7) . . . . ?
C00V C014 C01R C01K -103.4(6) . . . . ?
C00V C017 C019 C01N 2.1(8) . . . . ?
C00V C017 C019 C026 -179.3(5) . . . . ?
C00W O007 C01F C01A -78.6(5) . . . . ?
C00W C00V C014 C01R -103.0(6) . . . . ?
C00W C00V C017 C019 -0.7(7) . . . . ?
C00W C018 C01E C010 116.5(6) . . . . ?
C00W C018 C01N C019 -0.7(8) . . . . ?
C00X N00C C00Z C00H -177.9(5) . . . . ?
C00Y C00R C01W N00N -166.2(6) . . . . ?
C00Y C01Z C023 C00U -3.0(9) . . . . ?
C00Y C01Z C02A C1 26.4(7) . . . . ?
C00Y C01Z C02A C2 -93.6(8) . . . . ?
C00Y C01Z C02A C3 146.4(7) . . . . ?
C00Y C01Z C02A C1A -21.4(8) . . . . ?
C00Y C01Z C02A C2A -140.5(8) . . . . ?
C00Y C01Z C02A C3A 99.7(8) . . . . ?
C00Z N00C C00X C01G 135.5(5) . . . . ?
C00Z C00H C00S O008 -6.3(8) . . . . ?
C00Z C00H C00S C01H 173.5(5) . . . . ?
C00Z C00H C01O C01U -176.8(6) . . . . ?
C010 C015 C01J C024 1.2(9) . . . . ?
C010 C015 C01J C02F 178.1(6) . . . . ?
C010 C01B C01I C020 -178.1(5) . . . . ?
C010 C01B C01I C024 -0.9(9) . . . . ?
C011 N00F C00K C016 179.1(5) . . . . ?
C011 N00F N00L N00I 178.6(5) . . . . ?
C011 C00U C023 C01Z -179.4(5) . . . . ?
C012 C01L C01Q O009 -177.7(5) . . . . ?
C012 C01L C01Q C01C -2.4(8) . . . . ?
C012 C01L C020 C01I 72.8(7) . . . . ?
C012 C01P C022 C01C -2.0(9) . . . . ?
C012 C01P C029 C02U -167.7(6) . . . . ?
C012 C01P C029 C031 -55.9(10) . . . . ?
C012 C01P C029 C034 78.3(9) . . . . ?
C013 N00M N00T N00Q 2.0(7) . . . . ?
C013 N00M C01S C01H -56.8(7) . . . . ?
C013 C01A C01F O007 -83.3(7) . . . . ?
C014 C00V C00W O007 -4.1(7) . . . . ?
C014 C00V C00W C018 173.1(5) . . . . ?
C014 C00V C017 C019 -175.6(5) . . . . ?
C015 C010 C01B O00A 179.0(5) . . . . ?
C015 C010 C01B C01I 1.1(8) . . . . ?
C015 C010 C01E C018 101.3(6) . . . . ?
C015 C01J C024 C01I -1.0(9) . . . . ?
C015 C01J C02F C02P -108.8(9) . . . . ?
C015 C01J C02F C02Z 134.0(9) . . . . ?
C015 C01J C02F C033 7.0(11) . . . . ?
C016 N00I N00L N00F 3.4(6) . . . . ?
C017 C00V C00W O007 -178.8(4) . . . . ?
C017 C00V C00W C018 -1.6(8) . . . . ?
C017 C00V C014 C01R 71.6(6) . . . . ?
C017 C019 C01N C018 -1.4(8) . . . . ?
C017 C019 C026 C02D 2.0(9) . . . . ?
C017 C019 C026 C02I 120.5(7) . . . . ?
C017 C019 C026 C02O -120.1(8) . . . . ?
C01A N00Q N00T N00M -1.9(7) . . . . ?
C01B C010 C015 C01J -1.3(9) . . . . ?
C01B C010 C01E C018 -71.4(6) . . . . ?
C01B C01I C020 C01L 67.0(7) . . . . ?
C01B C01I C024 C01J 0.9(9) . . . . ?
C01C C01M C01T C01D -79.8(7) . . . . ?
C01C C01M C01T C01V 93.4(7) . . . . ?
C01D C01T C01V C01Y 3.9(10) . . . . ?
C01E C010 C015 C01J -174.1(5) . . . . ?
C01E C010 C01B O00A -8.1(7) . . . . ?
C01E C010 C01B C01I 174.1(5) . . . . ?
C01E C018 C01N C019 176.6(5) . . . . ?
C01F O007 C00W C00V -82.6(5) . . . . ?
C01F O007 C00W C018 100.1(6) . . . . ?
C01K C01Y C02H C02V -119.0(9) . . . . ?
C01K C01Y C02H C02W -1.2(13) . . . . ?
C01K C01Y C02H C032 124.1(10) . . . . ?
C01L C012 C01P C022 0.7(9) . . . . ?
C01L C012 C01P C029 -177.8(6) . . . . ?
C01M C01C C01Q O009 1.1(8) . . . . ?
C01M C01C C01Q C01L -174.1(5) . . . . ?
C01M C01C C022 C01P 176.5(6) . . . . ?
C01M C01T C01V C01Y -169.5(6) . . . . ?
C01N C018 C01E C010 -60.6(7) . . . . ?
C01N C019 C026 C02D -179.4(6) . . . . ?
C01N C019 C026 C02I -60.9(8) . . . . ?
C01N C019 C026 C02O 58.5(8) . . . . ?
C01O C00H C00S O008 175.3(5) . . . . ?
C01O C00H C00S C01H -4.9(7) . . . . ?
C01O C00H C00Z N00C 176.4(5) . . . . ?
C01O C01U C025 C01H -4.1(10) . . . . ?
C01O C01U C02L C02M -170.7(8) . . . . ?
C01O C01U C02L C02S -54.0(8) . . . . ?
C01O C01U C02L C02Y 59.7(12) . . . . ?
C01P C012 C01L C01Q 1.4(8) . . . . ?
C01P C012 C01L C020 -173.9(5) . . . . ?
C01Q O009 C01X C016 149.3(5) . . . . ?
C01Q C01C C01M C01T 116.0(6) . . . . ?
C01Q C01C C022 C01P 1.2(9) . . . . ?
C01Q C01L C020 C01I -102.2(6) . . . . ?
C01R C01D C01T C01M 169.0(5) . . . . ?
C01R C01D C01T C01V -4.5(9) . . . . ?
C01R C01K C01Y C01V -1.6(10) . . . . ?
C01R C01K C01Y C02H -179.6(7) . . . . ?
C01S N00M N00T N00Q -176.7(5) . . . . ?
C01S N00M C013 C01A 177.3(5) . . . . ?
C01S C01H C025 C01U 179.3(6) . . . . ?
C01T C01D C01R C014 -174.8(6) . . . . ?
C01T C01D C01R C01K 2.2(9) . . . . ?
C01T C01V C01Y C01K -0.9(11) . . . . ?
C01T C01V C01Y C02H 177.1(7) . . . . ?
C01V C01Y C02H C02V 63.0(10) . . . . ?
C01V C01Y C02H C02W -179.1(9) . . . . ?
C01V C01Y C02H C032 -53.8(11) . . . . ?
C01W N00N C027 C028 140.0(6) . . . . ?
C01W C00R C00Y C01Z -179.7(5) . . . . ?
C01X O009 C01Q C01C 95.0(6) . . . . ?
C01X O009 C01Q C01L -89.6(6) . . . . ?
C01Y C01K C01R C014 178.0(6) . . . . ?
C01Y C01K C01R C01D 1.0(10) . . . . ?
C020 C01I C024 C01J 178.1(6) . . . . ?
C020 C01L C01Q O009 -2.5(8) . . . . ?
C020 C01L C01Q C01C 172.8(5) . . . . ?
C022 C01C C01M C01T -59.1(7) . . . . ?
C022 C01C C01Q O009 176.4(5) . . . . ?
C022 C01C C01Q C01L 1.2(8) . . . . ?
C022 C01P C029 C02U 13.9(10) . . . . ?
C022 C01P C029 C031 125.7(8) . . . . ?
C022 C01P C029 C034 -100.1(9) . . . . ?
C023 C00U C011 N00F 94.4(6) . . . . ?
C023 C01Z C02A C1 -158.7(7) . . . . ?
C023 C01Z C02A C2 81.3(7) . . . . ?
C023 C01Z C02A C3 -38.7(7) . . . . ?
C023 C01Z C02A C1A 153.5(8) . . . . ?
C023 C01Z C02A C2A 34.4(8) . . . . ?
C023 C01Z C02A C3A -85.4(8) . . . . ?
C024 C01I C020 C01L -110.1(6) . . . . ?
C024 C01J C02F C02P 68.0(9) . . . . ?
C024 C01J C02F C02Z -49.2(11) . . . . ?
C024 C01J C02F C033 -176.2(8) . . . . ?
C025 C01H C01S N00M -99.4(6) . . . . ?
C025 C01U C02L C02M 4.0(13) . . . . ?
C025 C01U C02L C02S 120.7(8) . . . . ?
C025 C01U C02L C02Y -125.6(10) . . . . ?
C026 C019 C01N C018 179.9(5) . . . . ?
C027 N00N C01W C00R -179.8(6) . . . . ?
C029 C01P C022 C01C 176.4(7) . . . . ?
C02A C01Z C023 C00U -178.1(5) . . . . ?
C02F C01J C024 C01I -177.9(6) . . . . ?
C02L C01U C025 C01H -179.0(7) . . . . ?

_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.955
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9


_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.892 -0.432 -0.706 10498.7 859.5 ?
2 -0.060 -0.209 0.198 50.4 16.5 ?
3 0.060 0.209 0.802 50.4 16.4 ?
4 0.060 0.291 0.302 50.4 16.5 ?
5 -0.060 0.709 0.698 50.4 16.4 ?
6 0.440 0.209 0.198 50.4 16.4 ?
7 0.440 0.291 0.698 50.4 16.5 ?
8 0.560 0.709 0.302 50.4 16.4 ?
9 0.560 0.791 0.802 50.4 16.5 ?

_database_code_depnum_ccdc_archive 'CCDC 1031377'
