# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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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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data_Compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H78 Cd3 N4 O18'
_chemical_formula_sum            'C58 H78 Cd3 N4 O18'
_chemical_formula_weight         1456.44

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8523(7)
_cell_length_b                   19.5244(15)
_cell_length_c                   19.6699(15)
_cell_angle_alpha                89.715(2)
_cell_angle_beta                 83.058(2)
_cell_angle_gamma                87.776(2)
_cell_volume                     3753.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_process_details   'multi-scan absorption'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13119
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13119
_reflns_number_gt                9372
_reflns_threshold_expression     >2sigma(I)

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1928P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13119
_refine_ls_number_parameters     751
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.3074
_refine_ls_wR_factor_gt          0.2920
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.013
_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 0.99924(7) 0.15416(4) 0.07684(4) 0.0293(2) Uani 1 1 d U . .
Cd2 Cd 1.06366(7) 0.57392(4) 0.34431(4) 0.0298(2) Uani 1 1 d U . .
Cd3 Cd 1.0000 0.0000 0.0000 0.0273(3) Uani 1 2 d S . .
Cd4 Cd 1.0000 0.5000 0.5000 0.0289(3) Uani 1 2 d S . .
C1 C 0.9839(12) 0.2223(6) 0.1960(6) 0.037(3) Uani 1 1 d . . .
C2 C 0.9857(11) 0.2587(5) 0.2638(5) 0.036(2) Uani 1 1 d . . .
C3 C 1.0055(11) 0.3293(5) 0.2663(5) 0.032(2) Uani 1 1 d . . .
H3 H 1.0159 0.3553 0.2263 0.038 Uiso 1 1 calc R . .
C4 C 1.0094(10) 0.3599(5) 0.3299(5) 0.030(2) Uani 1 1 d . . .
C5 C 0.9971(11) 0.3201(5) 0.3902(5) 0.035(2) Uani 1 1 d . . .
H5 H 1.0001 0.3411 0.4324 0.042 Uiso 1 1 calc R . .
C6 C 0.9807(13) 0.2508(6) 0.3874(6) 0.043(3) Uani 1 1 d . . .
C7 C 0.9707(13) 0.2204(6) 0.3237(6) 0.047(3) Uani 1 1 d . . .
H7 H 0.9538 0.1740 0.3216 0.056 Uiso 1 1 calc R . .
C8 C 1.0334(10) 0.4344(5) 0.3326(6) 0.033(2) Uani 1 1 d . . .
C9 C 0.9744(18) 0.2076(6) 0.4524(6) 0.079(4) Uani 1 1 d DU . .
C10 C 0.984(2) 0.1321(7) 0.4426(10) 0.122(7) Uani 1 1 d DU . .
H10A H 1.0664 0.1197 0.4134 0.183 Uiso 1 1 calc R . .
H10B H 0.9063 0.1179 0.4218 0.183 Uiso 1 1 calc R . .
H10C H 0.9851 0.1099 0.4862 0.183 Uiso 1 1 calc R . .
C11 C 1.092(2) 0.2221(14) 0.4916(13) 0.146(8) Uani 1 1 d DU . .
H11A H 1.0918 0.2703 0.5012 0.219 Uiso 1 1 calc R . .
H11B H 1.1766 0.2084 0.4648 0.219 Uiso 1 1 calc R . .
H11C H 1.0829 0.1970 0.5339 0.219 Uiso 1 1 calc R . .
C12 C 0.846(2) 0.2274(13) 0.4970(13) 0.169(11) Uani 1 1 d DU . .
H12A H 0.8407 0.2763 0.5030 0.253 Uiso 1 1 calc R . .
H12B H 0.8467 0.2055 0.5408 0.253 Uiso 1 1 calc R . .
H12C H 0.7689 0.2133 0.4760 0.253 Uiso 1 1 calc R . .
C13 C 0.7524(10) 0.0847(6) 0.0837(5) 0.032(2) Uani 1 1 d . . .
C14 C 0.6261(9) 0.0448(6) 0.0894(5) 0.033(2) Uani 1 1 d . . .
C15 C 0.5000(11) 0.0733(5) 0.0789(5) 0.034(2) Uani 1 1 d . . .
H15 H 0.4921 0.1195 0.0676 0.040 Uiso 1 1 calc R . .
C16 C 0.3872(10) 0.0348(6) 0.0849(5) 0.032(2) Uani 1 1 d . . .
C17 C 0.4013(12) -0.0341(6) 0.1035(6) 0.042(3) Uani 1 1 d . . .
H17 H 0.3241 -0.0605 0.1062 0.050 Uiso 1 1 calc R . .
C18 C 0.5207(10) -0.0651(6) 0.1179(6) 0.039(3) Uani 1 1 d . . .
C19 C 0.6375(10) -0.0251(6) 0.1082(5) 0.037(2) Uani 1 1 d . . .
H19 H 0.7227 -0.0448 0.1141 0.044 Uiso 1 1 calc R . .
C20 C 1.2488(12) 0.0628(6) 0.0736(5) 0.037(3) Uani 1 1 d . . .
C21 C 0.407(2) -0.1679(13) 0.1703(12) 0.135(5) Uani 1 1 d DU . .
H21A H 0.3353 -0.1560 0.1428 0.202 Uiso 1 1 calc R . .
H21B H 0.3839 -0.1489 0.2154 0.202 Uiso 1 1 calc R . .
H21C H 0.4170 -0.2168 0.1734 0.202 Uiso 1 1 calc R . .
C23 C 0.558(3) -0.1809(12) 0.0719(10) 0.174(8) Uani 1 1 d DU . .
H23A H 0.6416 -0.1673 0.0460 0.261 Uiso 1 1 calc R . .
H23B H 0.4831 -0.1717 0.0458 0.261 Uiso 1 1 calc R . .
H23C H 0.5645 -0.2290 0.0818 0.261 Uiso 1 1 calc R . .
C24 C 0.668(2) -0.1667(13) 0.1583(13) 0.135(6) Uani 1 1 d DU . .
H24A H 0.7411 -0.1492 0.1268 0.202 Uiso 1 1 calc R . .
H24B H 0.6725 -0.2159 0.1565 0.202 Uiso 1 1 calc R . .
H24C H 0.6783 -0.1520 0.2038 0.202 Uiso 1 1 calc R . .
C25 C 0.7948(11) 0.5827(5) 0.4120(6) 0.039(3) Uani 1 1 d . . .
C26 C 0.6571(11) 0.5891(5) 0.4534(6) 0.038(3) Uani 1 1 d . . .
C27 C 0.5405(10) 0.5777(5) 0.4240(6) 0.032(2) Uani 1 1 d . . .
H27 H 0.5470 0.5658 0.3780 0.038 Uiso 1 1 calc R . .
C28 C 0.4121(11) 0.5838(5) 0.4628(6) 0.035(2) Uani 1 1 d . . .
C29 C 0.4048(12) 0.6040(6) 0.5324(6) 0.045(3) Uani 1 1 d . . .
H29 H 0.3197 0.6074 0.5586 0.054 Uiso 1 1 calc R . .
C30 C 0.5186(11) 0.6185(6) 0.5621(6) 0.040(3) Uani 1 1 d . . .
C31 C 0.6511(12) 0.6080(6) 0.5214(6) 0.044(3) Uani 1 1 d . . .
H31 H 0.7312 0.6141 0.5409 0.053 Uiso 1 1 calc R . .
C32 C 1.2802(12) 0.5712(6) 0.4355(6) 0.040(3) Uani 1 1 d . . .
C33 C 0.502(2) 0.6414(9) 0.6379(9) 0.119(5) Uani 1 1 d DU . .
C34 C 0.633(2) 0.6446(14) 0.6684(14) 0.154(6) Uani 1 1 d DU . .
H34A H 0.6932 0.6071 0.6515 0.230 Uiso 1 1 calc R . .
H34B H 0.6145 0.6416 0.7174 0.230 Uiso 1 1 calc R . .
H34C H 0.6749 0.6871 0.6560 0.230 Uiso 1 1 calc R . .
C35 C 0.422(2) 0.5864(12) 0.6773(14) 0.159(6) Uani 1 1 d DU . .
H35A H 0.3415 0.5781 0.6563 0.238 Uiso 1 1 calc R . .
H35B H 0.3968 0.6012 0.7237 0.238 Uiso 1 1 calc R . .
H35C H 0.4781 0.5449 0.6770 0.238 Uiso 1 1 calc R . .
C36 C 0.400(2) 0.6994(12) 0.6513(15) 0.155(6) Uani 1 1 d DU . .
H36A H 0.3146 0.6869 0.6374 0.232 Uiso 1 1 calc R . .
H36B H 0.4325 0.7389 0.6258 0.232 Uiso 1 1 calc R . .
H36C H 0.3882 0.7100 0.6993 0.232 Uiso 1 1 calc R . .
C37 C 1.0668(11) 0.6934(6) 0.2740(5) 0.039(3) Uani 1 1 d . . .
C38 C 1.0486(11) 0.7595(5) 0.2381(5) 0.036(2) Uani 1 1 d . . .
C39 C 1.0341(14) 0.8196(6) 0.2757(6) 0.050(3) Uani 1 1 d . . .
H39 H 1.0308 0.8165 0.3230 0.061 Uiso 1 1 calc R . .
C40 C 1.0242(11) 0.8851(5) 0.2464(5) 0.036(2) Uani 1 1 d . . .
C41 C 0.9575(10) 0.2358(5) -0.1680(5) 0.030(2) Uani 1 1 d . . .
H41 H 0.9492 0.2752 -0.1411 0.036 Uiso 1 1 calc R . .
C42 C 0.9759(10) 0.1730(5) -0.1388(5) 0.029(2) Uani 1 1 d . . .
C43 C 0.9839(11) 0.1141(5) -0.1750(5) 0.037(2) Uani 1 1 d . . .
H43 H 0.9948 0.0725 -0.1527 0.044 Uiso 1 1 calc R . .
C44 C 0.9924(10) 0.1677(5) -0.0625(5) 0.032(2) Uani 1 1 d . . .
C45 C 1.0111(15) 0.9501(6) 0.2884(7) 0.054(3) Uani 1 1 d . . .
C46 C 1.119(2) 1.0002(11) 0.2593(12) 0.126(8) Uani 1 1 d U . .
H46A H 1.1160 1.0050 0.2109 0.189 Uiso 1 1 calc R . .
H46B H 1.2077 0.9829 0.2676 0.189 Uiso 1 1 calc R . .
H46C H 1.0998 1.0440 0.2810 0.189 Uiso 1 1 calc R . .
C47 C 0.889(3) 0.9935(14) 0.2779(15) 0.188(17) Uani 1 1 d . . .
H47A H 0.8849 0.9995 0.2297 0.282 Uiso 1 1 calc R . .
H47B H 0.8949 1.0374 0.2989 0.282 Uiso 1 1 calc R . .
H47C H 0.8083 0.9718 0.2982 0.282 Uiso 1 1 calc R . .
C48 C 1.012(3) 0.9443(10) 0.3601(9) 0.117(7) Uani 1 1 d U . .
H48A H 1.0919 0.9182 0.3695 0.175 Uiso 1 1 calc R . .
H48B H 0.9315 0.9216 0.3796 0.175 Uiso 1 1 calc R . .
H48C H 1.0121 0.9892 0.3797 0.175 Uiso 1 1 calc R . .
C49 C 0.803(3) 0.6222(18) 0.1316(14) 0.208(17) Uani 1 1 d D . .
H49A H 0.8188 0.6704 0.1322 0.312 Uiso 1 1 calc R . .
H49B H 0.7129 0.6154 0.1193 0.312 Uiso 1 1 calc R . .
H49C H 0.8698 0.5999 0.0986 0.312 Uiso 1 1 calc R . .
C51 C 0.681(4) 0.2998(18) 0.0138(19) 0.210(17) Uani 1 1 d D . .
H51A H 0.6797 0.2537 -0.0029 0.315 Uiso 1 1 calc R . .
H51B H 0.7319 0.3274 -0.0202 0.315 Uiso 1 1 calc R . .
H51C H 0.5895 0.3184 0.0233 0.315 Uiso 1 1 calc R . .
C52 C 0.731(5) 0.3702(16) 0.106(3) 0.38(4) Uani 1 1 d D . .
H52A H 0.7672 0.3712 0.1489 0.565 Uiso 1 1 calc R . .
H52B H 0.6358 0.3837 0.1122 0.565 Uiso 1 1 calc R . .
H52C H 0.7797 0.4012 0.0744 0.565 Uiso 1 1 calc R . .
C53 C 0.498(3) 0.6923(12) 0.2971(13) 0.45(6) Uani 1 1 d DU . .
H53 H 0.4056 0.6834 0.3007 0.539 Uiso 1 1 calc R . .
C54 C 0.702(3) 0.7535(19) 0.342(2) 0.28(3) Uani 1 1 d D . .
H54A H 0.7062 0.7816 0.3818 0.421 Uiso 1 1 calc R . .
H54B H 0.7315 0.7789 0.3016 0.421 Uiso 1 1 calc R . .
H54C H 0.7608 0.7134 0.3447 0.421 Uiso 1 1 calc R . .
C55 C 0.475(5) 0.7650(18) 0.3980(16) 0.44(6) Uani 1 1 d D . .
H55A H 0.5299 0.7912 0.4245 0.659 Uiso 1 1 calc R . .
H55B H 0.4309 0.7301 0.4263 0.659 Uiso 1 1 calc R . .
H55C H 0.4065 0.7947 0.3810 0.659 Uiso 1 1 calc R . .
C56 C 0.531(5) 0.104(2) 0.267(2) 0.38(4) Uani 1 1 d DU . .
H56A H 0.4550 0.0789 0.2881 0.567 Uiso 1 1 calc R . .
H56B H 0.5838 0.1191 0.3017 0.567 Uiso 1 1 calc R . .
H56C H 0.5880 0.0742 0.2356 0.567 Uiso 1 1 calc R . .
C57 C 0.332(3) 0.168(2) 0.2341(19) 0.32(4) Uani 1 1 d D . .
H57A H 0.2930 0.1299 0.2595 0.484 Uiso 1 1 calc R . .
H57B H 0.3055 0.1679 0.1887 0.484 Uiso 1 1 calc R . .
H57C H 0.2987 0.2101 0.2567 0.484 Uiso 1 1 calc R . .
C58 C 0.556(3) 0.2117(13) 0.1935(11) 0.25(2) Uani 1 1 d DU . .
H58 H 0.6506 0.2087 0.1909 0.295 Uiso 1 1 calc R . .
N1 N 0.814(2) 0.5927(13) 0.2006(10) 0.147(8) Uani 1 1 d D . .
H1A H 0.8977 0.5997 0.2124 0.176 Uiso 1 1 calc R . .
H1B H 0.7519 0.6140 0.2316 0.176 Uiso 1 1 calc R . .
N2 N 0.748(4) 0.2994(17) 0.077(2) 0.29(2) Uani 1 1 d D . .
H2A H 0.8374 0.2873 0.0680 0.342 Uiso 1 1 calc R . .
H2B H 0.7084 0.2694 0.1076 0.342 Uiso 1 1 calc R . .
N3 N 0.561(2) 0.7330(9) 0.3404(11) 0.164(11) Uani 1 1 d D . .
N4 N 0.482(3) 0.1627(14) 0.2303(10) 0.217(16) Uani 1 1 d DU . .
O1 O 0.9721(13) 0.1602(4) 0.1965(4) 0.072(3) Uani 1 1 d . . .
O2 O 0.9970(9) 0.2564(4) 0.1411(4) 0.047(2) Uani 1 1 d . . .
O3 O 1.0480(9) 0.4584(4) 0.3923(4) 0.045(2) Uani 1 1 d . . .
O4 O 1.0455(8) 0.4713(4) 0.2812(4) 0.0371(17) Uani 1 1 d . . .
O5 O 0.7391(8) 0.1494(4) 0.0747(4) 0.0408(17) Uani 1 1 d U . .
O6 O 0.8691(7) 0.0544(4) 0.0885(4) 0.0365(17) Uani 1 1 d . . .
O7 O 1.1616(8) 0.0194(5) 0.0649(4) 0.054(2) Uani 1 1 d . . .
O8 O 1.2247(9) 0.1272(5) 0.0728(4) 0.053(2) Uani 1 1 d . . .
O9 O 0.7985(7) 0.5773(4) 0.3498(4) 0.0407(17) Uani 1 1 d U . .
O10 O 0.9007(7) 0.5864(4) 0.4436(4) 0.0334(16) Uani 1 1 d . . .
O11 O 1.1798(7) 0.5655(4) 0.4785(5) 0.052(2) Uani 1 1 d . . .
O12 O 1.2761(8) 0.5696(4) 0.3704(5) 0.052(2) Uani 1 1 d . . .
O13 O 1.0599(8) 0.6370(4) 0.2409(4) 0.0435(19) Uani 1 1 d . . .
O14 O 1.0739(11) 0.6935(4) 0.3368(4) 0.061(3) Uani 1 1 d . . .
O15 O 0.9783(8) 0.2210(4) -0.0257(4) 0.0385(18) Uani 1 1 d . . .
O16 O 1.0174(8) 0.1093(4) -0.0377(4) 0.0391(18) Uani 1 1 d . . .
O17 O 0.586(3) 0.6707(13) 0.2540(14) 0.225(13) Uani 1 1 d D . .
O18 O 0.504(3) 0.2580(15) 0.1648(16) 0.247(16) Uani 1 1 d DU . .
C50 C 0.790(3) 0.5182(12) 0.2014(11) 0.136(10) Uani 1 1 d D . .
H50A H 0.7958 0.5003 0.2466 0.204 Uiso 1 1 calc R . .
H50B H 0.8578 0.4952 0.1694 0.204 Uiso 1 1 calc R . .
H50C H 0.7006 0.5107 0.1887 0.204 Uiso 1 1 calc R . .
C22 C 0.5342(19) -0.1404(7) 0.1391(8) 0.092(4) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0412(4) 0.0241(4) 0.0237(4) -0.0056(3) -0.0084(3) -0.0018(3)
Cd2 0.0431(4) 0.0231(4) 0.0245(4) 0.0035(3) -0.0094(3) -0.0013(3)
Cd3 0.0365(6) 0.0206(5) 0.0257(6) -0.0024(4) -0.0083(4) 0.0018(4)
Cd4 0.0399(6) 0.0264(6) 0.0216(5) -0.0021(4) -0.0083(4) -0.0026(4)
C1 0.052(6) 0.030(6) 0.032(6) -0.009(5) -0.013(5) -0.003(5)
C2 0.048(6) 0.026(6) 0.034(6) -0.009(5) -0.008(5) 0.001(5)
C3 0.049(6) 0.030(6) 0.017(5) -0.004(4) -0.007(4) 0.000(5)
C4 0.033(5) 0.026(5) 0.031(6) -0.002(4) -0.006(4) -0.003(4)
C5 0.054(6) 0.033(6) 0.017(5) -0.010(4) -0.007(4) 0.005(5)
C6 0.063(7) 0.030(6) 0.034(6) -0.002(5) -0.005(5) -0.001(5)
C7 0.082(9) 0.030(6) 0.030(6) -0.002(5) -0.010(6) -0.013(6)
C8 0.036(5) 0.021(5) 0.041(6) -0.013(5) -0.003(5) 0.002(4)
C9 0.168(13) 0.039(8) 0.024(7) -0.001(6) 0.013(7) -0.008(9)
C10 0.199(17) 0.089(12) 0.076(11) 0.017(10) -0.014(12) 0.007(12)
C11 0.146(8) 0.146(8) 0.146(8) 0.0000(10) -0.0184(14) -0.0059(11)
C12 0.190(18) 0.147(17) 0.154(17) 0.062(14) 0.031(15) 0.024(14)
C13 0.029(5) 0.043(7) 0.026(5) -0.002(5) -0.014(4) 0.000(5)
C14 0.022(5) 0.052(7) 0.024(5) -0.007(5) 0.000(4) -0.002(5)
C15 0.049(6) 0.029(6) 0.023(5) -0.005(4) -0.003(4) 0.000(5)
C16 0.035(5) 0.041(6) 0.023(5) -0.003(5) -0.011(4) -0.004(5)
C17 0.046(6) 0.040(7) 0.041(7) -0.008(5) -0.011(5) -0.006(5)
C18 0.033(5) 0.044(7) 0.038(6) 0.011(5) 0.002(5) -0.009(5)
C19 0.032(5) 0.045(7) 0.035(6) -0.002(5) -0.005(4) -0.003(5)
C20 0.054(7) 0.032(6) 0.028(6) -0.009(5) -0.017(5) -0.007(5)
C21 0.135(5) 0.134(6) 0.135(6) 0.0004(10) -0.0159(12) -0.0052(11)
C23 0.310(19) 0.073(12) 0.130(14) -0.034(10) 0.005(16) 0.016(14)
C24 0.135(6) 0.135(6) 0.135(6) 0.0004(10) -0.0167(12) -0.0050(11)
C25 0.049(6) 0.023(6) 0.045(7) -0.006(5) -0.012(5) 0.006(5)
C26 0.048(6) 0.026(6) 0.039(7) 0.002(5) -0.009(5) 0.000(5)
C27 0.042(6) 0.018(5) 0.037(6) 0.006(4) -0.013(5) -0.006(4)
C28 0.049(6) 0.018(5) 0.040(6) 0.006(5) -0.007(5) -0.002(4)
C29 0.047(7) 0.041(7) 0.045(7) 0.005(6) -0.001(5) 0.003(5)
C30 0.047(6) 0.031(6) 0.043(7) -0.004(5) -0.012(5) 0.002(5)
C31 0.044(6) 0.040(7) 0.049(7) 0.005(6) -0.010(5) -0.001(5)
C32 0.050(7) 0.028(6) 0.042(7) 0.003(5) -0.008(5) 0.002(5)
C33 0.231(14) 0.068(10) 0.072(11) -0.032(7) -0.071(10) -0.012(5)
C34 0.153(6) 0.154(6) 0.153(6) -0.0003(10) -0.0190(13) -0.0058(10)
C35 0.159(6) 0.158(6) 0.159(6) 0.0003(10) -0.0188(12) -0.0066(11)
C36 0.154(6) 0.155(6) 0.155(6) -0.0005(10) -0.0187(12) -0.0053(10)
C37 0.050(6) 0.041(7) 0.028(6) 0.005(5) -0.017(5) 0.002(5)
C38 0.047(6) 0.029(6) 0.034(6) 0.008(5) -0.012(5) -0.004(5)
C39 0.097(10) 0.029(6) 0.021(6) -0.002(5) 0.002(6) 0.022(6)
C40 0.050(6) 0.031(6) 0.027(6) 0.004(5) -0.009(5) 0.006(5)
C41 0.043(6) 0.023(5) 0.025(5) 0.008(4) -0.007(4) -0.010(4)
C42 0.035(5) 0.029(6) 0.026(5) 0.005(4) -0.014(4) -0.003(4)
C43 0.056(7) 0.021(5) 0.033(6) 0.004(5) -0.005(5) -0.006(5)
C44 0.040(6) 0.034(6) 0.023(5) 0.013(5) -0.002(4) -0.005(5)
C45 0.088(10) 0.035(7) 0.040(7) 0.000(6) -0.011(7) -0.003(7)
C46 0.146(15) 0.103(13) 0.126(14) -0.055(12) 0.016(12) -0.060(12)
C47 0.24(3) 0.16(2) 0.18(3) -0.13(2) -0.13(2) 0.13(2)
C48 0.217(17) 0.069(11) 0.063(10) -0.010(9) -0.009(11) -0.010(12)
C49 0.19(3) 0.31(5) 0.14(3) 0.05(3) -0.08(2) -0.05(3)
C51 0.20(4) 0.19(4) 0.24(5) 0.04(3) -0.02(3) 0.02(3)
C52 0.34(6) 0.06(2) 0.72(14) -0.10(4) -0.02(7) -0.06(3)
C53 0.45(6) 0.45(6) 0.44(6) 0.01(2) -0.06(2) -0.02(2)
C54 0.17(3) 0.30(5) 0.41(6) 0.26(5) -0.19(4) -0.15(3)
C55 0.59(11) 0.32(7) 0.30(6) 0.18(5) 0.28(7) 0.30(7)
C56 0.39(4) 0.38(4) 0.37(5) 0.00(2) -0.04(2) 0.02(2)
C57 0.11(2) 0.61(10) 0.25(5) -0.29(6) -0.04(3) 0.02(4)
C58 0.15(3) 0.40(6) 0.18(3) -0.22(4) 0.02(2) 0.00(4)
N1 0.132(16) 0.18(2) 0.138(19) -0.030(17) -0.063(14) -0.031(16)
N2 0.26(4) 0.27(5) 0.32(5) 0.07(4) -0.02(4) 0.13(4)
N3 0.32(4) 0.060(11) 0.125(17) 0.062(12) -0.06(2) -0.020(16)
N4 0.33(4) 0.22(3) 0.082(16) -0.10(2) 0.07(2) -0.07(3)
O1 0.163(11) 0.024(5) 0.033(5) -0.005(4) -0.017(5) -0.019(5)
O2 0.086(6) 0.034(4) 0.022(4) -0.005(3) -0.008(4) -0.005(4)
O3 0.076(6) 0.032(4) 0.028(4) -0.010(3) -0.009(4) -0.006(4)
O4 0.058(5) 0.023(4) 0.031(4) 0.002(3) -0.005(3) -0.002(3)
O5 0.047(2) 0.035(4) 0.041(4) -0.006(4) -0.006(3) -0.013(3)
O6 0.041(4) 0.041(4) 0.028(4) -0.011(3) -0.004(3) 0.002(3)
O7 0.043(4) 0.069(6) 0.054(5) 0.018(5) -0.021(4) -0.015(4)
O8 0.059(5) 0.067(6) 0.038(5) -0.016(4) -0.019(4) -0.021(4)
O9 0.0435(12) 0.048(5) 0.029(4) -0.002(3) 0.003(3) -0.004(3)
O10 0.039(4) 0.029(4) 0.034(4) 0.008(3) -0.008(3) -0.004(3)
O11 0.029(4) 0.052(5) 0.075(6) -0.026(5) -0.001(4) -0.005(4)
O12 0.053(5) 0.043(5) 0.060(6) -0.003(4) 0.000(4) -0.014(4)
O13 0.069(5) 0.030(4) 0.031(4) 0.003(3) -0.009(4) 0.003(4)
O14 0.123(8) 0.035(5) 0.027(5) 0.005(4) -0.024(5) -0.009(5)
O15 0.063(5) 0.021(4) 0.033(4) -0.006(3) -0.013(4) -0.001(3)
O16 0.064(5) 0.030(4) 0.025(4) -0.002(3) -0.016(3) 0.009(4)
O17 0.23(2) 0.22(2) 0.23(2) 0.15(2) -0.04(2) 0.051(19)
O18 0.19(2) 0.20(2) 0.34(4) -0.14(3) 0.00(2) 0.076(19)
C50 0.18(3) 0.14(2) 0.091(17) -0.006(16) -0.040(16) 0.05(2)
C22 0.152(8) 0.040(8) 0.085(10) 0.010(7) -0.020(7) 0.006(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.255(9) . ?
Cd1 O1 2.339(9) . ?
Cd1 O2 2.366(8) . ?
Cd1 O6 2.369(8) . ?
Cd1 O16 2.405(7) . ?
Cd1 O15 2.422(7) . ?
Cd1 O5 2.573(7) . ?
Cd1 C1 2.687(11) . ?
Cd1 Cd3 3.3742(7) . ?
Cd2 O12 2.213(8) . ?
Cd2 O14 2.344(8) . ?
Cd2 O13 2.376(7) . ?
Cd2 O10 2.381(7) . ?
Cd2 O4 2.387(7) . ?
Cd2 O3 2.444(8) . ?
Cd2 O9 2.600(7) . ?
Cd2 C37 2.704(11) . ?
Cd2 Cd4 3.3788(7) . ?
Cd3 O7 2.203(8) . ?
Cd3 O7 2.203(8) 2_755 ?
Cd3 O16 2.262(7) 2_755 ?
Cd3 O16 2.262(7) . ?
Cd3 O6 2.277(7) . ?
Cd3 O6 2.277(7) 2_755 ?
Cd3 Cd1 3.3743(7) 2_755 ?
Cd4 O11 2.223(8) . ?
Cd4 O11 2.223(8) 2_766 ?
Cd4 O3 2.261(7) . ?
Cd4 O3 2.261(7) 2_766 ?
Cd4 O10 2.268(6) 2_766 ?
Cd4 O10 2.268(6) . ?
Cd4 Cd2 3.3788(7) 2_766 ?
C1 O1 1.222(14) . ?
C1 O2 1.262(13) . ?
C1 C2 1.515(14) . ?
C2 C7 1.388(15) . ?
C2 C3 1.402(15) . ?
C3 C4 1.394(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(15) . ?
C4 C8 1.486(14) . ?
C5 C6 1.372(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(15) . ?
C6 C9 1.524(17) . ?
C7 H7 0.9300 . ?
C8 O4 1.235(13) . ?
C8 O3 1.292(13) . ?
C9 C10 1.486(9) . ?
C9 C12 1.487(10) . ?
C9 C11 1.505(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O5 1.278(13) . ?
C13 O6 1.286(11) . ?
C13 C14 1.487(14) . ?
C14 C15 1.380(14) . ?
C14 C19 1.416(16) . ?
C15 C16 1.359(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(16) . ?
C16 C20 1.491(14) 1_455 ?
C17 C18 1.362(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(15) . ?
C18 C22 1.532(18) . ?
C19 H19 0.9300 . ?
C20 O7 1.257(13) . ?
C20 O8 1.271(14) . ?
C20 C16 1.491(14) 1_655 ?
C21 C22 1.449(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C22 1.532(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C22 1.490(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O9 1.224(13) . ?
C25 O10 1.283(12) . ?
C25 C26 1.497(16) . ?
C26 C27 1.373(14) . ?
C26 C31 1.383(16) . ?
C27 C28 1.398(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.418(16) . ?
C28 C32 1.493(15) 1_455 ?
C29 C30 1.366(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.454(16) . ?
C30 C33 1.546(19) . ?
C31 H31 0.9300 . ?
C32 O11 1.229(14) . ?
C32 O12 1.288(14) . ?
C32 C28 1.493(15) 1_655 ?
C33 C34 1.486(10) . ?
C33 C36 1.487(10) . ?
C33 C35 1.512(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O14 1.246(13) . ?
C37 O13 1.289(13) . ?
C37 C38 1.484(14) . ?
C38 C39 1.384(15) . ?
C38 C41 1.390(14) 2_765 ?
C39 C40 1.404(15) . ?
C39 H39 0.9300 . ?
C40 C43 1.417(15) 2_765 ?
C40 C45 1.510(16) . ?
C41 C42 1.368(13) . ?
C41 C38 1.390(14) 2_765 ?
C41 H41 0.9300 . ?
C42 C43 1.350(15) . ?
C42 C44 1.530(13) . ?
C43 C40 1.418(15) 2_765 ?
C43 H43 0.9300 . ?
C44 O15 1.263(13) . ?
C44 O16 1.265(12) . ?
C45 C48 1.41(2) . ?
C45 C47 1.48(2) . ?
C45 C46 1.53(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N1 1.486(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 N2 1.479(19) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N2 1.488(19) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 O17 1.199(10) . ?
C53 N3 1.385(10) . ?
C53 H53 0.9300 . ?
C54 N3 1.461(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N3 1.462(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N4 1.457(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 N4 1.469(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 O18 1.194(10) . ?
C58 N4 1.376(10) . ?
C58 H58 0.9300 . ?
N1 C50 1.483(17) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cd1 O1 92.2(4) . . ?
O8 Cd1 O2 97.4(3) . . ?
O1 Cd1 O2 55.0(3) . . ?
O8 Cd1 O6 110.9(3) . . ?
O1 Cd1 O6 87.2(3) . . ?
O2 Cd1 O6 133.8(3) . . ?
O8 Cd1 O16 86.2(3) . . ?
O1 Cd1 O16 161.4(3) . . ?
O2 Cd1 O16 143.6(3) . . ?
O6 Cd1 O16 76.1(3) . . ?
O8 Cd1 O15 104.9(3) . . ?
O1 Cd1 O15 143.1(3) . . ?
O2 Cd1 O15 90.0(2) . . ?
O6 Cd1 O15 115.4(2) . . ?
O16 Cd1 O15 54.4(2) . . ?
O8 Cd1 O5 164.2(3) . . ?
O1 Cd1 O5 91.6(3) . . ?
O2 Cd1 O5 97.3(3) . . ?
O6 Cd1 O5 53.9(2) . . ?
O16 Cd1 O5 85.3(3) . . ?
O15 Cd1 O5 80.9(3) . . ?
O8 Cd1 C1 94.5(3) . . ?
O1 Cd1 C1 27.0(3) . . ?
O2 Cd1 C1 28.0(3) . . ?
O6 Cd1 C1 111.3(3) . . ?
O16 Cd1 C1 171.6(3) . . ?
O15 Cd1 C1 117.5(3) . . ?
O5 Cd1 C1 95.8(3) . . ?
O8 Cd1 Cd3 82.0(2) . . ?
O1 Cd1 Cd3 119.4(2) . . ?
O2 Cd1 Cd3 174.35(18) . . ?
O6 Cd1 Cd3 42.37(16) . . ?
O16 Cd1 Cd3 42.05(18) . . ?
O15 Cd1 Cd3 95.59(16) . . ?
O5 Cd1 Cd3 82.77(17) . . ?
C1 Cd1 Cd3 146.4(2) . . ?
O12 Cd2 O14 88.9(3) . . ?
O12 Cd2 O13 108.1(3) . . ?
O14 Cd2 O13 55.9(3) . . ?
O12 Cd2 O10 111.8(3) . . ?
O14 Cd2 O10 89.5(3) . . ?
O13 Cd2 O10 125.6(2) . . ?
O12 Cd2 O4 104.6(3) . . ?
O14 Cd2 O4 144.7(3) . . ?
O13 Cd2 O4 88.8(3) . . ?
O10 Cd2 O4 114.1(3) . . ?
O12 Cd2 O3 85.8(3) . . ?
O14 Cd2 O3 161.0(3) . . ?
O13 Cd2 O3 143.0(3) . . ?
O10 Cd2 O3 75.6(3) . . ?
O4 Cd2 O3 54.2(2) . . ?
O12 Cd2 O9 164.3(3) . . ?
O14 Cd2 O9 92.9(3) . . ?
O13 Cd2 O9 85.6(3) . . ?
O10 Cd2 O9 52.7(2) . . ?
O4 Cd2 O9 82.7(2) . . ?
O3 Cd2 O9 87.4(3) . . ?
O12 Cd2 C37 99.5(3) . . ?
O14 Cd2 C37 27.4(3) . . ?
O13 Cd2 C37 28.5(3) . . ?
O10 Cd2 C37 108.4(3) . . ?
O4 Cd2 C37 117.3(3) . . ?
O3 Cd2 C37 171.2(3) . . ?
O9 Cd2 C37 89.0(3) . . ?
O12 Cd2 Cd4 82.4(2) . . ?
O14 Cd2 Cd4 119.2(2) . . ?
O13 Cd2 Cd4 167.49(19) . . ?
O10 Cd2 Cd4 42.08(15) . . ?
O4 Cd2 Cd4 95.20(17) . . ?
O3 Cd2 Cd4 41.99(18) . . ?
O9 Cd2 Cd4 83.18(17) . . ?
C37 Cd2 Cd4 145.3(2) . . ?
O7 Cd3 O7 180.0(3) . 2_755 ?
O7 Cd3 O16 91.9(3) . 2_755 ?
O7 Cd3 O16 88.1(3) 2_755 2_755 ?
O7 Cd3 O16 88.1(3) . . ?
O7 Cd3 O16 91.9(3) 2_755 . ?
O16 Cd3 O16 180.0 2_755 . ?
O7 Cd3 O6 81.2(3) . . ?
O7 Cd3 O6 98.8(3) 2_755 . ?
O16 Cd3 O6 99.2(3) 2_755 . ?
O16 Cd3 O6 80.8(3) . . ?
O7 Cd3 O6 98.8(3) . 2_755 ?
O7 Cd3 O6 81.2(3) 2_755 2_755 ?
O16 Cd3 O6 80.8(3) 2_755 2_755 ?
O16 Cd3 O6 99.2(3) . 2_755 ?
O6 Cd3 O6 179.999(1) . 2_755 ?
O7 Cd3 Cd1 61.4(2) . . ?
O7 Cd3 Cd1 118.6(2) 2_755 . ?
O16 Cd3 Cd1 134.59(18) 2_755 . ?
O16 Cd3 Cd1 45.41(18) . . ?
O6 Cd3 Cd1 44.5(2) . . ?
O6 Cd3 Cd1 135.5(2) 2_755 . ?
O7 Cd3 Cd1 118.6(2) . 2_755 ?
O7 Cd3 Cd1 61.4(2) 2_755 2_755 ?
O16 Cd3 Cd1 45.41(18) 2_755 2_755 ?
O16 Cd3 Cd1 134.59(18) . 2_755 ?
O6 Cd3 Cd1 135.5(2) . 2_755 ?
O6 Cd3 Cd1 44.5(2) 2_755 2_755 ?
Cd1 Cd3 Cd1 180.0 . 2_755 ?
O11 Cd4 O11 179.999(1) . 2_766 ?
O11 Cd4 O3 88.0(3) . . ?
O11 Cd4 O3 92.0(3) 2_766 . ?
O11 Cd4 O3 92.0(3) . 2_766 ?
O11 Cd4 O3 88.0(3) 2_766 2_766 ?
O3 Cd4 O3 180.00(16) . 2_766 ?
O11 Cd4 O10 98.7(3) . 2_766 ?
O11 Cd4 O10 81.3(3) 2_766 2_766 ?
O3 Cd4 O10 98.4(3) . 2_766 ?
O3 Cd4 O10 81.6(3) 2_766 2_766 ?
O11 Cd4 O10 81.3(3) . . ?
O11 Cd4 O10 98.7(3) 2_766 . ?
O3 Cd4 O10 81.6(3) . . ?
O3 Cd4 O10 98.4(3) 2_766 . ?
O10 Cd4 O10 179.999(2) 2_766 . ?
O11 Cd4 Cd2 119.3(2) . 2_766 ?
O11 Cd4 Cd2 60.7(2) 2_766 2_766 ?
O3 Cd4 Cd2 133.7(2) . 2_766 ?
O3 Cd4 Cd2 46.3(2) 2_766 2_766 ?
O10 Cd4 Cd2 44.72(18) 2_766 2_766 ?
O10 Cd4 Cd2 135.29(18) . 2_766 ?
O11 Cd4 Cd2 60.7(2) . . ?
O11 Cd4 Cd2 119.3(2) 2_766 . ?
O3 Cd4 Cd2 46.3(2) . . ?
O3 Cd4 Cd2 133.7(2) 2_766 . ?
O10 Cd4 Cd2 135.28(18) 2_766 . ?
O10 Cd4 Cd2 44.71(18) . . ?
Cd2 Cd4 Cd2 180.0 2_766 . ?
O1 C1 O2 122.0(10) . . ?
O1 C1 C2 118.5(10) . . ?
O2 C1 C2 119.5(10) . . ?
O1 C1 Cd1 60.4(6) . . ?
O2 C1 Cd1 61.7(5) . . ?
C2 C1 Cd1 175.8(7) . . ?
C7 C2 C3 120.3(10) . . ?
C7 C2 C1 118.6(10) . . ?
C3 C2 C1 121.1(10) . . ?
C4 C3 C2 118.6(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 C8 118.8(10) . . ?
C5 C4 C8 120.6(9) . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.9(10) . . ?
C5 C6 C9 120.3(10) . . ?
C7 C6 C9 120.8(10) . . ?
C2 C7 C6 120.9(11) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O4 C8 O3 121.2(10) . . ?
O4 C8 C4 123.0(9) . . ?
O3 C8 C4 115.7(10) . . ?
C10 C9 C12 109.9(15) . . ?
C10 C9 C11 104.2(15) . . ?
C12 C9 C11 107.3(16) . . ?
C10 C9 C6 116.2(12) . . ?
C12 C9 C6 108.3(14) . . ?
C11 C9 C6 110.7(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 O6 122.4(10) . . ?
O5 C13 C14 117.3(9) . . ?
O6 C13 C14 120.2(10) . . ?
C15 C14 C19 119.5(10) . . ?
C15 C14 C13 122.9(10) . . ?
C19 C14 C13 117.5(9) . . ?
C16 C15 C14 120.8(10) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.5(10) . . ?
C15 C16 C20 123.1(10) . 1_455 ?
C17 C16 C20 118.5(10) . 1_455 ?
C18 C17 C16 124.2(11) . . ?
C18 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C17 C18 C19 116.3(11) . . ?
C17 C18 C22 123.6(12) . . ?
C19 C18 C22 120.0(11) . . ?
C18 C19 C14 120.5(10) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O7 C20 O8 123.8(10) . . ?
O7 C20 C16 116.1(10) . 1_655 ?
O8 C20 C16 120.1(10) . 1_655 ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 O10 124.4(11) . . ?
O9 C25 C26 117.6(10) . . ?
O10 C25 C26 117.9(10) . . ?
C27 C26 C31 121.3(11) . . ?
C27 C26 C25 120.6(10) . . ?
C31 C26 C25 118.1(10) . . ?
C26 C27 C28 120.4(11) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 118.6(10) . . ?
C27 C28 C32 124.1(10) . 1_455 ?
C29 C28 C32 117.3(10) . 1_455 ?
C30 C29 C28 122.2(11) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 117.7(11) . . ?
C29 C30 C33 119.2(12) . . ?
C31 C30 C33 123.1(11) . . ?
C26 C31 C30 119.6(10) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
O11 C32 O12 124.1(11) . . ?
O11 C32 C28 116.0(10) . 1_655 ?
O12 C32 C28 119.8(11) . 1_655 ?
C34 C33 C36 118.0(17) . . ?
C34 C33 C35 105.7(16) . . ?
C36 C33 C35 98.5(17) . . ?
C34 C33 C30 114.6(18) . . ?
C36 C33 C30 112.0(16) . . ?
C35 C33 C30 105.7(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O14 C37 O13 121.5(10) . . ?
O14 C37 C38 119.3(10) . . ?
O13 C37 C38 118.8(9) . . ?
O14 C37 Cd2 60.0(6) . . ?
O13 C37 Cd2 61.5(5) . . ?
C38 C37 Cd2 172.4(8) . . ?
C39 C38 C41 117.7(9) . 2_765 ?
C39 C38 C37 119.2(10) . . ?
C41 C38 C37 123.1(10) 2_765 . ?
C38 C39 C40 123.9(10) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C43 115.0(10) . 2_765 ?
C39 C40 C45 122.9(10) . . ?
C43 C40 C45 121.9(9) 2_765 . ?
C42 C41 C38 119.6(10) . 2_765 ?
C42 C41 H41 120.2 . . ?
C38 C41 H41 120.2 2_765 . ?
C43 C42 C41 122.6(9) . . ?
C43 C42 C44 117.5(9) . . ?
C41 C42 C44 119.9(9) . . ?
C42 C43 C40 120.9(9) . 2_765 ?
C42 C43 H43 119.5 . . ?
C40 C43 H43 119.5 2_765 . ?
O15 C44 O16 121.6(9) . . ?
O15 C44 C42 119.8(9) . . ?
O16 C44 C42 118.6(9) . . ?
C48 C45 C47 106.3(17) . . ?
C48 C45 C40 118.1(12) . . ?
C47 C45 C40 113.3(13) . . ?
C48 C45 C46 109.7(16) . . ?
C47 C45 C46 97(2) . . ?
C40 C45 C46 110.1(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O17 C53 N3 107(3) . . ?
O17 C53 H53 126.5 . . ?
N3 C53 H53 126.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O18 C58 N4 123(4) . . ?
O18 C58 H58 118.5 . . ?
N4 C58 H58 118.5 . . ?
C50 N1 C49 110.9(19) . . ?
C50 N1 H1A 109.5 . . ?
C49 N1 H1A 109.5 . . ?
C50 N1 H1B 109.5 . . ?
C49 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C51 N2 C52 107(2) . . ?
C51 N2 H2A 110.3 . . ?
C52 N2 H2A 110.3 . . ?
C51 N2 H2B 110.3 . . ?
C52 N2 H2B 110.3 . . ?
H2A N2 H2B 108.6 . . ?
C53 N3 C54 134(2) . . ?
C53 N3 C55 117(2) . . ?
C54 N3 C55 109(2) . . ?
C58 N4 C56 129(2) . . ?
C58 N4 C57 118(2) . . ?
C56 N4 C57 113(2) . . ?
C1 O1 Cd1 92.6(7) . . ?
C1 O2 Cd1 90.3(6) . . ?
C8 O3 Cd4 161.7(8) . . ?
C8 O3 Cd2 90.0(6) . . ?
Cd4 O3 Cd2 91.7(3) . . ?
C8 O4 Cd2 94.1(6) . . ?
C13 O5 Cd1 87.3(6) . . ?
C13 O6 Cd3 124.2(6) . . ?
C13 O6 Cd1 96.4(6) . . ?
Cd3 O6 Cd1 93.1(3) . . ?
C20 O7 Cd3 140.7(7) . . ?
C20 O8 Cd1 112.1(7) . . ?
C25 O9 Cd2 87.1(7) . . ?
C25 O10 Cd4 126.5(6) . . ?
C25 O10 Cd2 95.8(7) . . ?
Cd4 O10 Cd2 93.2(2) . . ?
C32 O11 Cd4 139.4(8) . . ?
C32 O12 Cd2 112.0(7) . . ?
C37 O13 Cd2 90.0(6) . . ?
C37 O14 Cd2 92.6(7) . . ?
C44 O15 Cd1 91.5(6) . . ?
C44 O16 Cd3 163.5(7) . . ?
C44 O16 Cd1 92.3(6) . . ?
Cd3 O16 Cd1 92.5(3) . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C21 C22 C24 121.2(17) . . ?
C21 C22 C23 101.2(16) . . ?
C24 C22 C23 90.6(15) . . ?
C21 C22 C18 113.5(16) . . ?
C24 C22 C18 118.2(16) . . ?
C23 C22 C18 105.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         5.116
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.274
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.018 0.500 0.000 557 180 ' '
2 0.499 0.000 0.500 439 94 ' '
_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 1025.8Ang^3^[27.3% of cell volume],

and a void electron population of 274 per cell.

Refinement after the SQUEEZE routine gave significantly improved R values.

[R values before SQUEEZE]

R1 = 0.1170, wR2 = 0.3264 for >2sigma(I) data

R1 = 0.1865, wR2 = 0.3671, GooF = S = 1.077 for all data

( 22543 data and 42 restraint / 671 parameters)

;
_database_code_depnum_ccdc_archive 'CCDC 917908'