# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Anastasios Tasiopoulos'
_publ_contact_author_email       atasio@ucy.ac.cy
_publ_author_name                'Anastasios Tasiopoulos'

data_UCY-3-CHCl3
_database_code_depnum_ccdc_archive 'CCDC 884941'
#TrackingRef 'UCY-3-CHCl3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C41 H34 Cd3 N5 O15, 2(C0.5 H0.5 Cl1.5), 6.5(H2 O)'
_chemical_formula_sum            'C42 H48 Cd3 Cl3 N5 O21.50'
_chemical_formula_weight         1410.40

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   34.628(2)
_cell_length_b                   18.2216(6)
_cell_length_c                   23.1357(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.404(9)
_cell_angle_gamma                90.00
_cell_volume                     12840.7(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7978
_cell_measurement_theta_min      2.9969
_cell_measurement_theta_max      28.7554

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5616
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25299
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11087
_reflns_number_gt                7397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). <i>J. Appl. Cryst.</i> <b>27</b>, 435--436.

Farrugia, L. J. (1997). <i>ORTEP-3 for Windows</i>. <i>J.Appl. Cryst</i>.
<b>30</b>, 565.

Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837--838.

Oxford Diffraction (2008). <i>CrysAlis CCD and CrysAlis RED</i>. Oxford
Diffraction Ltd, Abingdon, Oxford, England.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. University of G\"ottingen, Germany.

Spek, A. L. (2008). <i>PLATON</i>. University of Utrecht, The Netherlands.
;

_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.
We have applied several restraints to limit the disorder of the
CIP ligands and solvent molecules.
;

_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^)+(0.2000P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11087
_refine_ls_number_parameters     739
_refine_ls_number_restraints     734
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.3136
_refine_ls_wR_factor_gt          0.2796
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.170
_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 0.209997(18) 0.39419(3) 0.30913(3) 0.0567(3) Uani 1 1 d U A .
Cd2 Cd 0.32140(2) 0.38197(4) 0.32400(4) 0.0636(3) Uani 1 1 d U A .
Cd3 Cd 0.32262(2) 0.44934(4) 0.46342(4) 0.0653(3) Uani 1 1 d U A .
C1 C 0.1211(6) 0.3909(10) 0.2459(8) 0.112(5) Uani 1 1 d DU . .
C2 C 0.0713(7) 0.3954(12) 0.2178(10) 0.065(5) Uani 0.50 1 d PDU A 1
C2A C 0.0739(8) 0.3680(14) 0.1918(11) 0.060(5) Uani 0.50 1 d PU A 2
C3 C 0.0506(7) 0.3385(13) 0.1811(11) 0.085(8) Uani 0.50 1 d PDU A 1
H3 H 0.0678 0.2995 0.1807 0.102 Uiso 0.50 1 calc PR A 1
C3A C 0.0578(8) 0.3488(16) 0.1186(19) 0.130(13) Uani 0.50 1 d PU A 2
H3A H 0.0765 0.3406 0.1010 0.156 Uiso 0.50 1 calc PR A 2
C4 C 0.0066(8) 0.3316(16) 0.1439(12) 0.092(11) Uani 0.50 1 d PDU A 1
H4 H -0.0063 0.2899 0.1189 0.110 Uiso 0.50 1 calc PR A 1
C4A C 0.0124(6) 0.3451(15) 0.0823(14) 0.097(9) Uani 0.50 1 d PU A 2
H4A H -0.0008 0.3428 0.0367 0.117 Uiso 0.50 1 calc PR A 2
C5 C -0.0190(6) 0.3936(10) 0.1458(9) 0.067(6) Uani 0.50 1 d PDU A 1
C5A C -0.0155(7) 0.3447(12) 0.1152(12) 0.064(6) Uani 0.50 1 d PU A 2
C6 C 0.0014(6) 0.4494(11) 0.1820(9) 0.092(8) Uani 0.50 1 d PDU A 1
H6 H -0.0147 0.4895 0.1836 0.110 Uiso 0.50 1 calc PR A 1
C6A C -0.0003(9) 0.359(2) 0.1747(13) 0.103(12) Uani 0.50 1 d PU A 2
H6A H -0.0195 0.3631 0.1922 0.124 Uiso 0.50 1 calc PR A 2
C7 C 0.0464(6) 0.4509(14) 0.2181(10) 0.081(7) Uani 0.50 1 d PDU A 1
H7 H 0.0599 0.4920 0.2436 0.097 Uiso 0.50 1 calc PR A 1
C7A C 0.0476(8) 0.370(2) 0.2190(13) 0.112(12) Uani 0.50 1 d PU A 2
H7A H 0.0586 0.3774 0.2638 0.135 Uiso 0.50 1 calc PR A 2
C8 C -0.0670(6) 0.3874(10) 0.1116(10) 0.065(5) Uani 0.50 1 d PDU A 1
C8A C -0.0641(7) 0.3311(13) 0.0746(10) 0.075(6) Uani 0.50 1 d PU A 2
C9 C 0.2854(2) 0.2910(4) 0.4104(4) 0.055(2) Uani 1 1 d U A .
C10 C 0.3028(2) 0.2311(4) 0.4610(4) 0.0489(19) Uani 1 1 d U . .
C11 C 0.3478(2) 0.2202(4) 0.4991(4) 0.0502(19) Uani 1 1 d U . .
H11 H 0.3669 0.2493 0.4911 0.060 Uiso 1 1 calc R . .
C12 C -0.1348(3) 0.3312(5) 0.0477(5) 0.061(2) Uani 1 1 d U . .
C13 C -0.1642(3) 0.3724(4) 0.0612(4) 0.052(2) Uani 1 1 d U . .
H13 H -0.1535 0.4058 0.0958 0.062 Uiso 1 1 calc R . .
C14 C 0.2090(3) 0.3627(4) 0.4773(4) 0.0518(19) Uani 1 1 d U . .
C15 C 0.2744(2) 0.1879(4) 0.4734(4) 0.049(2) Uani 1 1 d U . .
H15 H 0.2441 0.1935 0.4482 0.059 Uiso 1 1 calc R . .
C16 C 0.2395(3) 0.4080(5) 0.4607(6) 0.063(2) Uani 1 1 d U A .
C17 C 0.4041(4) 0.4125(9) 0.4362(9) 0.111(5) Uani 1 1 d U A .
C18 C 0.4520(4) 0.4025(6) 0.4850(6) 0.089(4) Uani 1 1 d U . .
C19 C 0.4770(5) 0.3447(10) 0.4754(9) 0.158(8) Uani 1 1 d U . .
H19 H 0.4638 0.3151 0.4383 0.190 Uiso 1 1 calc R . .
C20 C 0.5185(5) 0.3336(10) 0.5191(13) 0.198(12) Uani 1 1 d U . .
H20 H 0.5339 0.2941 0.5146 0.237 Uiso 1 1 calc R . .
C21 C 0.0383(3) 0.1198(5) 0.0702(6) 0.080(3) Uani 1 1 d U . .
C22 C 0.5151(4) 0.4363(8) 0.5784(7) 0.099(4) Uani 1 1 d U . .
H22 H 0.5285 0.4674 0.6144 0.119 Uiso 1 1 calc R . .
C23 C 0.4731(4) 0.4459(7) 0.5343(8) 0.108(5) Uani 1 1 d U . .
H23 H 0.4583 0.4859 0.5393 0.129 Uiso 1 1 calc R . .
C24 C 0.0857(3) 0.1243(6) 0.1131(8) 0.112(6) Uani 1 1 d U . .
C25 C 0.2575(3) 0.5206(4) 0.3140(4) 0.055(2) Uani 1 1 d U A .
C26 C 0.2795(3) 0.5922(5) 0.3142(4) 0.053(2) Uani 1 1 d U . .
C27 C 0.2527(3) 0.6533(4) 0.2842(4) 0.057(2) Uani 1 1 d U . .
H27 H 0.2223 0.6486 0.2622 0.068 Uiso 1 1 calc R . .
C28 C 0.2276(3) 0.2216(4) 0.2121(5) 0.062(2) Uani 1 1 d U . .
C29 C 0.1816(3) 0.2279(5) 0.1807(5) 0.071(3) Uani 1 1 d U . .
H29 H 0.1686 0.2731 0.1792 0.085 Uiso 1 1 calc R . .
C30 C 0.1557(3) 0.1678(5) 0.1521(5) 0.076(3) Uani 1 1 d U . .
C31 C 0.3241(3) 0.5996(5) 0.3442(5) 0.074(3) Uani 1 1 d U . .
H31 H 0.3416 0.5586 0.3627 0.089 Uiso 1 1 calc R . .
C32 C 0.2563(3) 0.2874(4) 0.2444(5) 0.061(2) Uani 1 1 d U A .
C33 C 0.2779(4) 0.4734(11) 0.2031(11) 0.197(11) Uani 1 1 d DU A .
C34 C 0.2128(6) 0.5562(15) 0.1306(10) 0.193(9) Uani 1 1 d DU . .
H34A H 0.2084 0.6038 0.1106 0.289 Uiso 1 1 calc R . .
H34B H 0.2004 0.5553 0.1598 0.289 Uiso 1 1 calc R . .
H34C H 0.1988 0.5197 0.0970 0.289 Uiso 1 1 calc R . .
C35 C 0.2958(7) 0.5838(14) 0.1707(11) 0.194(10) Uani 1 1 d DU . .
H35A H 0.2849 0.6288 0.1469 0.290 Uiso 1 1 calc R . .
H35B H 0.3107 0.5564 0.1518 0.290 Uiso 1 1 calc R . .
H35C H 0.3160 0.5947 0.2159 0.290 Uiso 1 1 calc R . .
C36 C 0.3684(4) 0.3648(7) 0.5916(5) 0.110(4) Uani 1 1 d DU A .
C37 C 0.4466(3) 0.3426(14) 0.6766(9) 0.173(8) Uani 1 1 d DU . .
H37A H 0.4630 0.3154 0.7165 0.260 Uiso 1 1 calc R . .
H37B H 0.4533 0.3939 0.6850 0.260 Uiso 1 1 calc R . .
H37C H 0.4545 0.3262 0.6441 0.260 Uiso 1 1 calc R . .
C38 C 0.3866(5) 0.2815(8) 0.6887(7) 0.127(5) Uani 1 1 d DU . .
H38A H 0.4121 0.2637 0.7269 0.190 Uiso 1 1 calc R . .
H38B H 0.3709 0.2409 0.6611 0.190 Uiso 1 1 calc R . .
H38C H 0.3679 0.3071 0.7020 0.190 Uiso 1 1 calc R . .
C39 C 0.3646(4) 0.5983(7) 0.5181(11) 0.155(7) Uani 1 1 d DU A .
C40 C 0.3243(9) 0.7129(16) 0.4899(18) 0.299(18) Uani 1 1 d DU . .
H40A H 0.3279 0.7650 0.4966 0.448 Uiso 1 1 calc R . .
H40B H 0.3062 0.6947 0.5078 0.448 Uiso 1 1 calc R . .
H40C H 0.3107 0.7024 0.4438 0.448 Uiso 1 1 calc R . .
C41 C 0.4086(10) 0.706(2) 0.5734(19) 0.37(2) Uani 1 1 d DU . .
H41A H 0.4068 0.7587 0.5753 0.551 Uiso 1 1 calc R . .
H41B H 0.4316 0.6933 0.5633 0.551 Uiso 1 1 calc R . .
H41C H 0.4149 0.6856 0.6151 0.551 Uiso 1 1 calc R . .
C42 C 0.4104(5) 0.4092(8) 0.2578(7) 0.154(9) Uani 0.50 1 d PDU . .
H42 H 0.3989 0.4280 0.2862 0.185 Uiso 0.50 1 calc PR . .
C43 C 0.1682(5) 0.5768(7) 0.3575(7) 0.153(8) Uani 0.50 1 d PDU . .
H43 H 0.1720 0.5308 0.3389 0.184 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.3990(5) 0.4680(7) 0.1890(7) 0.184(5) Uani 0.50 1 d PDU . .
Cl2 Cl 0.4688(5) 0.3949(8) 0.3001(7) 0.183(4) Uani 0.50 1 d PDU . .
Cl3 Cl 0.3853(7) 0.3246(8) 0.2173(9) 0.243(8) Uani 0.50 1 d PDU . .
Cl4 Cl 0.2143(5) 0.6356(7) 0.4057(7) 0.203(5) Uani 0.50 1 d PDU . .
Cl5 Cl 0.1527(6) 0.6603(7) 0.3100(10) 0.232(6) Uani 0.50 1 d PDU . .
Cl6 Cl 0.1430(5) 0.5783(4) 0.4099(7) 0.184(5) Uani 0.50 1 d PDU . .
N1 N -0.0894(3) 0.3396(5) 0.0879(4) 0.076(2) Uani 1 1 d U . .
N2 N 0.1111(4) 0.1754(6) 0.1116(7) 0.067(4) Uani 0.70 1 d PU . .
N2A N 0.1049(10) 0.1624(18) 0.1393(14) 0.053(8) Uani 0.30 1 d PU . .
N3 N 0.2595(6) 0.5409(9) 0.1672(10) 0.185(7) Uani 1 1 d DU . .
N4 N 0.4001(3) 0.3312(6) 0.6526(5) 0.117(4) Uani 1 1 d DU . .
N5 N 0.3671(7) 0.6776(7) 0.5228(10) 0.190(8) Uani 1 1 d DU . .
O1 O 0.1461(6) 0.3871(10) 0.2020(10) 0.107(6) Uani 0.50 1 d PU A .
O1A O 0.1416(5) 0.3458(10) 0.2459(9) 0.068(4) Uani 0.50 1 d PU A .
O2 O 0.1352(5) 0.4564(9) 0.2822(8) 0.102(4) Uani 0.60 1 d PU A .
O2A O 0.1426(7) 0.3493(13) 0.2765(11) 0.076(6) Uani 0.40 1 d PU A .
O3 O 0.24502(17) 0.2933(3) 0.3736(3) 0.0611(16) Uani 1 1 d U . .
O4 O 0.31396(19) 0.3358(3) 0.4110(3) 0.0643(17) Uani 1 1 d U . .
O5 O 0.2250(2) 0.4444(3) 0.4085(3) 0.0639(16) Uani 1 1 d U . .
O6 O 0.27931(19) 0.4046(3) 0.5023(4) 0.0702(18) Uani 1 1 d U . .
O7 O 0.3808(2) 0.4559(4) 0.4408(5) 0.092(3) Uani 1 1 d U . .
O8 O 0.3899(3) 0.3749(7) 0.3803(6) 0.127(4) Uani 1 1 d U . .
O9 O 0.21806(17) 0.5122(3) 0.2794(3) 0.0646(17) Uani 1 1 d U . .
O10 O 0.28253(17) 0.4689(3) 0.3499(3) 0.0562(15) Uani 1 1 d U . .
O11 O 0.2393(2) 0.3467(3) 0.2444(3) 0.0663(17) Uani 1 1 d U . .
O12 O 0.2971(2) 0.2776(3) 0.2719(4) 0.0727(19) Uani 1 1 d U . .
O13 O 0.3159(3) 0.4573(5) 0.2463(5) 0.109(3) Uani 1 1 d DU . .
O14 O 0.3791(3) 0.4095(5) 0.5606(5) 0.115(3) Uani 1 1 d DU . .
O15 O 0.3283(3) 0.5668(4) 0.4884(5) 0.100(3) 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 0.0224(4) 0.0390(4) 0.0789(5) 0.0063(3) -0.0002(3) -0.0020(2)
Cd2 0.0400(4) 0.0405(4) 0.0898(6) -0.0079(3) 0.0143(4) -0.0098(3)
Cd3 0.0430(4) 0.0444(4) 0.0836(5) -0.0046(3) 0.0100(4) -0.0124(3)
C1 0.104(6) 0.107(6) 0.121(6) 0.021(4) 0.051(4) -0.009(4)
C2 0.042(12) 0.072(14) 0.070(13) -0.013(11) 0.018(11) -0.019(10)
C2A 0.055(7) 0.059(7) 0.060(7) 0.004(4) 0.022(5) -0.003(5)
C3 0.040(13) 0.070(15) 0.100(19) 0.035(13) -0.002(13) 0.007(11)
C3A 0.045(13) 0.10(2) 0.20(3) -0.09(2) 0.021(17) -0.018(12)
C4 0.031(13) 0.14(3) 0.079(19) 0.020(18) 0.008(13) -0.045(15)
C4A 0.034(10) 0.11(2) 0.13(2) -0.068(17) 0.027(12) -0.020(11)
C5 0.044(11) 0.048(11) 0.079(14) 0.031(10) 0.005(10) 0.020(8)
C5A 0.036(12) 0.057(12) 0.086(15) -0.037(11) 0.017(11) -0.006(9)
C6 0.038(10) 0.064(14) 0.126(18) -0.033(12) 0.001(12) -0.023(9)
C6A 0.057(15) 0.20(4) 0.067(17) 0.009(19) 0.042(14) -0.038(18)
C7 0.023(9) 0.093(17) 0.102(16) 0.014(12) 0.009(10) 0.010(9)
C7A 0.035(13) 0.20(4) 0.064(14) -0.044(19) -0.008(12) -0.027(18)
C8 0.046(11) 0.047(10) 0.086(13) -0.021(9) 0.020(10) -0.007(8)
C8A 0.038(11) 0.087(15) 0.072(12) -0.042(11) 0.003(10) -0.002(10)
C9 0.030(4) 0.032(4) 0.073(5) 0.001(4) 0.001(4) 0.007(3)
C10 0.031(4) 0.039(4) 0.054(4) -0.001(3) 0.002(4) 0.000(3)
C11 0.033(4) 0.043(4) 0.059(5) 0.002(3) 0.009(4) 0.003(3)
C12 0.026(4) 0.046(5) 0.083(6) -0.009(4) 0.004(4) -0.010(3)
C13 0.035(4) 0.034(4) 0.062(5) -0.007(3) 0.003(4) -0.006(3)
C14 0.043(5) 0.032(4) 0.072(5) -0.001(4) 0.021(4) 0.003(3)
C15 0.024(4) 0.031(4) 0.066(5) -0.009(3) 0.000(3) 0.001(3)
C16 0.052(6) 0.033(4) 0.107(8) -0.011(5) 0.040(6) -0.003(4)
C17 0.046(7) 0.092(10) 0.154(13) 0.050(9) 0.014(8) -0.013(7)
C18 0.048(6) 0.060(6) 0.094(7) 0.004(5) -0.019(6) 0.006(5)
C19 0.078(10) 0.117(13) 0.154(13) -0.018(11) -0.046(10) 0.016(9)
C20 0.044(7) 0.109(13) 0.32(3) -0.055(16) -0.007(12) 0.024(8)
C21 0.040(5) 0.036(5) 0.135(9) -0.011(5) 0.017(6) 0.004(4)
C22 0.048(6) 0.111(11) 0.110(9) -0.013(8) 0.015(7) -0.018(7)
C23 0.061(8) 0.075(8) 0.155(12) 0.001(8) 0.025(8) 0.004(6)
C24 0.037(5) 0.054(6) 0.190(14) -0.045(8) 0.009(7) -0.004(5)
C25 0.037(4) 0.031(4) 0.077(5) 0.000(4) 0.012(4) -0.005(3)
C26 0.029(4) 0.039(4) 0.071(5) 0.005(4) 0.007(4) -0.002(3)
C27 0.027(4) 0.035(4) 0.078(5) 0.008(4) 0.000(4) 0.005(3)
C28 0.036(4) 0.026(4) 0.091(6) -0.011(4) 0.003(4) -0.008(3)
C29 0.040(5) 0.033(4) 0.100(7) -0.014(4) 0.001(5) 0.010(3)
C30 0.027(4) 0.045(5) 0.107(7) -0.022(5) -0.007(5) -0.002(4)
C31 0.047(5) 0.032(4) 0.101(7) 0.007(4) 0.000(5) 0.006(4)
C32 0.055(6) 0.030(4) 0.078(6) -0.012(4) 0.014(5) -0.011(4)
C33 0.152(14) 0.183(17) 0.175(17) 0.076(15) 0.011(13) -0.041(12)
C34 0.229(14) 0.22(2) 0.158(16) 0.084(16) 0.118(14) 0.073(16)
C35 0.248(19) 0.18(2) 0.169(16) 0.065(16) 0.115(16) -0.014(16)
C36 0.094(9) 0.073(8) 0.112(8) -0.022(5) 0.007(6) 0.023(7)
C37 0.070(7) 0.26(2) 0.133(12) -0.060(13) 0.001(8) -0.011(10)
C38 0.136(12) 0.086(10) 0.115(10) 0.007(7) 0.025(9) 0.023(8)
C39 0.145(12) 0.085(8) 0.208(18) -0.024(11) 0.064(13) -0.039(9)
C40 0.34(2) 0.135(19) 0.37(3) -0.03(2) 0.13(2) 0.066(18)
C41 0.35(3) 0.21(3) 0.41(4) -0.12(3) 0.07(2) -0.15(2)
C42 0.147(12) 0.16(2) 0.19(2) 0.008(13) 0.115(16) -0.060(17)
C43 0.17(2) 0.20(2) 0.106(16) 0.059(14) 0.083(14) -0.036(15)
Cl1 0.194(11) 0.123(8) 0.235(12) 0.054(8) 0.103(9) 0.001(7)
Cl2 0.176(9) 0.194(12) 0.197(10) 0.014(8) 0.103(8) 0.006(8)
Cl3 0.289(17) 0.147(10) 0.249(14) 0.003(9) 0.092(12) -0.067(11)
Cl4 0.289(12) 0.165(10) 0.260(11) -0.093(9) 0.215(10) -0.089(9)
Cl5 0.290(14) 0.125(9) 0.384(16) 0.086(11) 0.245(12) 0.040(10)
Cl6 0.313(14) 0.058(4) 0.307(13) -0.047(6) 0.251(13) -0.038(6)
N1 0.032(4) 0.086(7) 0.084(6) 0.006(5) 0.006(4) -0.015(4)
N2 0.035(6) 0.033(6) 0.093(9) -0.007(6) -0.001(6) 0.011(4)
N2A 0.053(9) 0.052(9) 0.056(9) -0.001(5) 0.026(6) 0.002(5)
N3 0.199(14) 0.130(13) 0.200(16) 0.036(11) 0.073(13) 0.000(10)
N4 0.080(6) 0.108(9) 0.111(7) -0.004(5) 0.005(6) 0.018(6)
N5 0.222(15) 0.098(8) 0.273(19) -0.096(11) 0.137(14) -0.057(9)
O1 0.080(12) 0.091(13) 0.113(13) -0.039(10) 0.016(10) 0.005(9)
O1A 0.067(6) 0.072(6) 0.068(5) -0.014(4) 0.035(4) -0.010(4)
O2 0.087(6) 0.102(6) 0.112(6) -0.005(4) 0.042(4) 0.002(4)
O2A 0.067(7) 0.081(7) 0.076(7) 0.009(5) 0.029(5) -0.003(4)
O3 0.030(3) 0.044(3) 0.075(4) 0.006(3) -0.003(3) 0.005(2)
O4 0.039(3) 0.034(3) 0.090(4) 0.005(3) 0.007(3) -0.004(2)
O5 0.062(4) 0.047(4) 0.086(4) 0.001(3) 0.038(4) 0.005(3)
O6 0.030(3) 0.048(3) 0.107(5) 0.000(3) 0.012(3) -0.003(2)
O7 0.041(4) 0.062(5) 0.151(7) 0.047(5) 0.027(4) 0.017(3)
O8 0.052(5) 0.158(11) 0.138(8) -0.003(8) 0.018(6) -0.026(6)
O9 0.027(3) 0.035(3) 0.099(4) -0.009(3) 0.004(3) -0.003(2)
O10 0.031(3) 0.034(3) 0.084(4) 0.004(3) 0.011(3) 0.007(2)
O11 0.061(4) 0.031(3) 0.087(4) -0.009(3) 0.019(3) -0.008(3)
O12 0.046(4) 0.046(3) 0.096(5) -0.011(3) 0.009(3) -0.014(3)
O13 0.111(7) 0.083(6) 0.135(7) -0.002(5) 0.060(6) -0.028(5)
O14 0.060(5) 0.069(5) 0.142(7) -0.007(5) -0.012(5) 0.004(4)
O15 0.100(6) 0.051(4) 0.122(6) -0.022(4) 0.032(5) -0.007(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2A 2.24(2) . ?
Cd1 O1A 2.286(15) . ?
Cd1 O5 2.293(7) . ?
Cd1 O3 2.314(6) . ?
Cd1 O9 2.314(6) . ?
Cd1 O11 2.338(7) . ?
Cd1 O1 2.417(17) . ?
Cd1 O10 2.607(6) . ?
Cd1 O2 2.616(16) . ?
Cd1 C1 2.709(17) . ?
Cd2 O8 2.099(10) . ?
Cd2 O12 2.194(6) . ?
Cd2 O13 2.195(10) . ?
Cd2 O4 2.307(7) . ?
Cd2 O10 2.333(6) . ?
Cd2 O11 2.629(6) . ?
Cd2 C32 2.739(8) . ?
Cd2 Cd3 3.4326(11) . ?
Cd3 O15 2.200(8) . ?
Cd3 O6 2.238(7) . ?
Cd3 O14 2.286(8) . ?
Cd3 O7 2.313(8) . ?
Cd3 O10 2.342(6) . ?
Cd3 O4 2.343(6) . ?
C1 O2A 1.06(2) . ?
C1 O1A 1.09(2) . ?
C1 O2 1.41(2) . ?
C1 C2 1.53(2) . ?
C1 C2A 1.57(3) . ?
C1 O1 1.62(3) . ?
C2 C3 1.31(3) . ?
C2 C7 1.33(3) . ?
C2A C7A 1.33(4) . ?
C2A C3A 1.55(4) . ?
C3 C4 1.35(3) . ?
C3 H3 0.9300 . ?
C3A C4A 1.39(3) . ?
C3A H3A 0.9300 . ?
C4 C5 1.45(3) . ?
C4 H4 0.9300 . ?
C4A C5A 1.49(3) . ?
C4A H4A 0.9300 . ?
C5 C6 1.29(3) . ?
C5 C8 1.46(2) . ?
C5A C6A 1.25(3) . ?
C5A C8A 1.51(3) . ?
C6 C7 1.37(2) . ?
C6 H6 0.9300 . ?
C6A C7A 1.49(4) . ?
C6A H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 N1 1.122(18) . ?
C8A N1 1.07(2) . ?
C9 O3 1.244(9) . ?
C9 O4 1.278(10) . ?
C9 C10 1.502(11) . ?
C10 C15 1.393(12) . ?
C10 C11 1.393(11) . ?
C11 C12 1.363(12) 8_556 ?
C11 H11 0.9300 . ?
C12 C11 1.363(12) 8_455 ?
C12 N1 1.406(11) . ?
C12 C13 1.414(13) . ?
C13 C14 1.385(11) 2 ?
C13 H13 0.9300 . ?
C14 C15 1.363(11) 7_556 ?
C14 C13 1.385(11) 2 ?
C14 C16 1.527(13) . ?
C15 C14 1.363(11) 7_556 ?
C15 H15 0.9300 . ?
C16 O6 1.251(11) . ?
C16 O5 1.254(12) . ?
C17 O7 1.172(19) . ?
C17 O8 1.33(2) . ?
C17 C18 1.509(16) . ?
C18 C23 1.291(18) . ?
C18 C19 1.45(2) . ?
C19 C20 1.321(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.35(2) 8_556 ?
C20 H20 0.9300 . ?
C21 C20 1.35(2) 8_455 ?
C21 C22 1.369(18) 8_455 ?
C21 C24 1.462(14) . ?
C22 C23 1.331(17) . ?
C22 C21 1.369(18) 8_556 ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N2A 0.95(3) . ?
C24 N2 1.29(2) . ?
C25 O9 1.222(9) . ?
C25 O10 1.282(10) . ?
C25 C26 1.509(11) . ?
C26 C31 1.367(12) . ?
C26 C27 1.403(11) . ?
C27 C28 1.401(11) 4 ?
C27 H27 0.9300 . ?
C28 C27 1.401(11) 4_545 ?
C28 C29 1.408(12) . ?
C28 C32 1.508(10) . ?
C29 C30 1.369(12) . ?
C29 H29 0.9300 . ?
C30 N2 1.382(13) . ?
C30 C31 1.407(13) 4_545 ?
C30 N2A 1.64(3) . ?
C31 C30 1.407(13) 4 ?
C31 H31 0.9300 . ?
C32 O11 1.230(11) . ?
C32 O12 1.257(11) . ?
C33 O13 1.251(2) . ?
C33 N3 1.451(2) . ?
C34 N3 1.451(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N3 1.450(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O14 1.251(2) . ?
C36 N4 1.448(2) . ?
C37 N4 1.449(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N4 1.450(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O15 1.249(5) . ?
C39 N5 1.449(5) . ?
C40 N5 1.453(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N5 1.452(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Cl2 1.798(5) . ?
C42 Cl3 1.800(5) . ?
C42 Cl1 1.800(5) . ?
C42 H42 0.9800 . ?
C43 Cl4 1.799(5) . ?
C43 Cl6 1.801(5) . ?
C43 Cl5 1.802(5) . ?
C43 H43 0.9800 . ?
Cl4 Cl5 2.27(2) . ?
N2 N2A 0.80(2) . ?
O1 O1A 1.33(3) . ?
O1A O2A 0.70(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Cd1 O1A 17.6(5) . . ?
O2A Cd1 O5 100.8(7) . . ?
O1A Cd1 O5 117.9(5) . . ?
O2A Cd1 O3 94.0(6) . . ?
O1A Cd1 O3 99.9(5) . . ?
O5 Cd1 O3 82.6(2) . . ?
O2A Cd1 O9 119.5(6) . . ?
O1A Cd1 O9 113.7(5) . . ?
O5 Cd1 O9 85.7(2) . . ?
O3 Cd1 O9 146.03(19) . . ?
O2A Cd1 O11 110.4(7) . . ?
O1A Cd1 O11 94.6(5) . . ?
O5 Cd1 O11 146.1(2) . . ?
O3 Cd1 O11 82.2(2) . . ?
O9 Cd1 O11 90.2(2) . . ?
O2A Cd1 O1 48.3(7) . . ?
O1A Cd1 O1 32.7(6) . . ?
O5 Cd1 O1 135.2(5) . . ?
O3 Cd1 O1 124.2(5) . . ?
O9 Cd1 O1 85.8(5) . . ?
O11 Cd1 O1 77.7(5) . . ?
O2A Cd1 O10 169.5(7) . . ?
O1A Cd1 O10 163.5(5) . . ?
O5 Cd1 O10 73.1(2) . . ?
O3 Cd1 O10 93.56(18) . . ?
O9 Cd1 O10 52.48(17) . . ?
O11 Cd1 O10 77.8(2) . . ?
O1 Cd1 O10 130.8(6) . . ?
O2A Cd1 O2 47.4(7) . . ?
O1A Cd1 O2 53.7(5) . . ?
O5 Cd1 O2 78.0(4) . . ?
O3 Cd1 O2 130.8(4) . . ?
O9 Cd1 O2 76.8(4) . . ?
O11 Cd1 O2 133.6(4) . . ?
O1 Cd1 O2 57.3(6) . . ?
O10 Cd1 O2 122.3(4) . . ?
O2A Cd1 C1 22.3(6) . . ?
O1A Cd1 C1 23.2(5) . . ?
O5 Cd1 C1 102.0(4) . . ?
O3 Cd1 C1 116.3(4) . . ?
O9 Cd1 C1 97.3(4) . . ?
O11 Cd1 C1 111.9(4) . . ?
O1 Cd1 C1 36.3(6) . . ?
O10 Cd1 C1 149.2(4) . . ?
O2 Cd1 C1 30.6(5) . . ?
O8 Cd2 O12 108.2(4) . . ?
O8 Cd2 O13 100.3(4) . . ?
O12 Cd2 O13 103.3(3) . . ?
O8 Cd2 O4 89.9(4) . . ?
O12 Cd2 O4 89.5(3) . . ?
O13 Cd2 O4 160.0(3) . . ?
O8 Cd2 O10 120.1(4) . . ?
O12 Cd2 O10 127.7(2) . . ?
O13 Cd2 O10 87.1(3) . . ?
O4 Cd2 O10 72.9(2) . . ?
O8 Cd2 O11 161.3(4) . . ?
O12 Cd2 O11 53.0(2) . . ?
O13 Cd2 O11 86.3(3) . . ?
O4 Cd2 O11 89.4(2) . . ?
O10 Cd2 O11 77.4(2) . . ?
O8 Cd2 C32 134.9(4) . . ?
O12 Cd2 C32 26.7(3) . . ?
O13 Cd2 C32 96.9(3) . . ?
O4 Cd2 C32 87.7(3) . . ?
O10 Cd2 C32 102.0(2) . . ?
O11 Cd2 C32 26.4(2) . . ?
O8 Cd2 Cd3 86.2(4) . . ?
O12 Cd2 Cd3 131.0(2) . . ?
O13 Cd2 Cd3 120.2(3) . . ?
O4 Cd2 Cd3 42.83(15) . . ?
O10 Cd2 Cd3 42.85(14) . . ?
O11 Cd2 Cd3 105.77(16) . . ?
C32 Cd2 Cd3 119.7(2) . . ?
O15 Cd3 O6 104.0(3) . . ?
O15 Cd3 O14 97.0(3) . . ?
O6 Cd3 O14 84.9(3) . . ?
O15 Cd3 O7 91.7(3) . . ?
O6 Cd3 O7 158.8(2) . . ?
O14 Cd3 O7 79.0(4) . . ?
O15 Cd3 O10 94.5(3) . . ?
O6 Cd3 O10 110.7(2) . . ?
O14 Cd3 O10 157.7(3) . . ?
O7 Cd3 O10 81.6(3) . . ?
O15 Cd3 O4 165.3(3) . . ?
O6 Cd3 O4 86.6(2) . . ?
O14 Cd3 O4 93.9(3) . . ?
O7 Cd3 O4 80.8(3) . . ?
O10 Cd3 O4 72.1(2) . . ?
O15 Cd3 Cd2 123.6(3) . . ?
O6 Cd3 Cd2 122.44(18) . . ?
O14 Cd3 Cd2 115.7(3) . . ?
O7 Cd3 Cd2 55.1(2) . . ?
O10 Cd3 Cd2 42.66(14) . . ?
O4 Cd3 Cd2 42.01(17) . . ?
O2A C1 O1A 37.7(13) . . ?
O2A C1 O2 106(2) . . ?
O1A C1 O2 126.8(18) . . ?
O2A C1 C2 127.9(19) . . ?
O1A C1 C2 130.3(19) . . ?
O2 C1 C2 102.2(16) . . ?
O2A C1 C2A 118(2) . . ?
O1A C1 C2A 103.4(19) . . ?
O2 C1 C2A 129.5(17) . . ?
C2 C1 C2A 30.6(10) . . ?
O2A C1 O1 88(2) . . ?
O1A C1 O1 54.7(15) . . ?
O2 C1 O1 105.9(13) . . ?
C2 C1 O1 124.5(15) . . ?
C2A C1 O1 98.8(15) . . ?
O2A C1 Cd1 53.0(14) . . ?
O1A C1 Cd1 56.0(11) . . ?
O2 C1 Cd1 71.1(9) . . ?
C2 C1 Cd1 172.3(14) . . ?
C2A C1 Cd1 157.1(15) . . ?
O1 C1 Cd1 62.0(8) . . ?
C3 C2 C7 116(2) . . ?
C3 C2 C1 113(2) . . ?
C7 C2 C1 129.9(19) . . ?
C7A C2A C3A 123(2) . . ?
C7A C2A C1 108(2) . . ?
C3A C2A C1 129(2) . . ?
C2 C3 C4 126(3) . . ?
C2 C3 H3 117.0 . . ?
C4 C3 H3 117.0 . . ?
C4A C3A C2A 113(3) . . ?
C4A C3A H3A 123.5 . . ?
C2A C3A H3A 123.5 . . ?
C3 C4 C5 115(2) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
C3A C4A C5A 121(3) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C6 C5 C4 119(2) . . ?
C6 C5 C8 122.7(18) . . ?
C4 C5 C8 118.5(19) . . ?
C6A C5A C4A 122(2) . . ?
C6A C5A C8A 119(2) . . ?
C4A C5A C8A 119(2) . . ?
C5 C6 C7 121(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C5A C6A C7A 122(2) . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A H6A 118.9 . . ?
C2 C7 C6 122(2) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C2A C7A C6A 117(2) . . ?
C2A C7A H7A 121.3 . . ?
C6A C7A H7A 121.3 . . ?
N1 C8 C5 131.7(18) . . ?
N1 C8A C5A 128.5(19) . . ?
O3 C9 O4 126.7(8) . . ?
O3 C9 C10 117.5(8) . . ?
O4 C9 C10 115.7(6) . . ?
C15 C10 C11 118.6(7) . . ?
C15 C10 C9 120.7(7) . . ?
C11 C10 C9 120.6(7) . . ?
C12 C11 C10 122.7(8) 8_556 . ?
C12 C11 H11 118.6 8_556 . ?
C10 C11 H11 118.6 . . ?
C11 C12 N1 122.4(9) 8_455 . ?
C11 C12 C13 117.8(7) 8_455 . ?
N1 C12 C13 119.5(8) . . ?
C14 C13 C12 119.6(7) 2 . ?
C14 C13 H13 120.2 2 . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.5(8) 7_556 2 ?
C15 C14 C16 120.5(8) 7_556 . ?
C13 C14 C16 117.9(8) 2 . ?
C14 C15 C10 119.7(7) 7_556 . ?
C14 C15 H15 120.1 7_556 . ?
C10 C15 H15 120.1 . . ?
O6 C16 O5 123.9(9) . . ?
O6 C16 C14 114.9(9) . . ?
O5 C16 C14 121.2(8) . . ?
O7 C17 O8 118.9(13) . . ?
O7 C17 C18 125.0(17) . . ?
O8 C17 C18 115.5(16) . . ?
C23 C18 C19 116.9(11) . . ?
C23 C18 C17 123.1(14) . . ?
C19 C18 C17 119.9(13) . . ?
C20 C19 C18 120.5(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.3(16) . 8_556 ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 8_556 . ?
C20 C21 C22 120.2(11) 8_455 8_455 ?
C20 C21 C24 120.0(12) 8_455 . ?
C22 C21 C24 119.5(11) 8_455 . ?
C23 C22 C21 119.5(13) . 8_556 ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 8_556 . ?
C18 C23 C22 123.3(14) . . ?
C18 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N2A C24 N2 38.2(16) . . ?
N2A C24 C21 134(2) . . ?
N2 C24 C21 125.5(13) . . ?
O9 C25 O10 122.1(7) . . ?
O9 C25 C26 121.0(7) . . ?
O10 C25 C26 116.8(7) . . ?
C31 C26 C27 119.6(8) . . ?
C31 C26 C25 122.2(7) . . ?
C27 C26 C25 118.1(7) . . ?
C28 C27 C26 119.2(7) 4 . ?
C28 C27 H27 120.4 4 . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.1(7) 4_545 . ?
C27 C28 C32 119.3(7) 4_545 . ?
C29 C28 C32 120.5(8) . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 N2 120.7(9) . . ?
C29 C30 C31 119.0(8) . 4_545 ?
N2 C30 C31 119.5(8) . 4_545 ?
C29 C30 N2A 122.3(14) . . ?
N2 C30 N2A 29.1(10) . . ?
C31 C30 N2A 114.6(14) 4_545 . ?
C26 C31 C30 121.8(8) . 4 ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 4 . ?
O11 C32 O12 123.2(8) . . ?
O11 C32 C28 119.8(8) . . ?
O12 C32 C28 117.0(8) . . ?
O11 C32 Cd2 71.8(5) . . ?
O12 C32 Cd2 51.7(4) . . ?
C28 C32 Cd2 166.1(6) . . ?
O13 C33 N3 131.7(16) . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 N4 122.8(11) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 N5 120.6(13) . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl2 C42 Cl3 107.4(12) . . ?
Cl2 C42 Cl1 106.5(10) . . ?
Cl3 C42 Cl1 101.7(9) . . ?
Cl2 C42 H42 113.4 . . ?
Cl3 C42 H42 113.4 . . ?
Cl1 C42 H42 113.4 . . ?
Cl4 C43 Cl6 98.4(8) . . ?
Cl4 C43 Cl5 78.2(10) . . ?
Cl6 C43 Cl5 107.3(10) . . ?
Cl4 C43 H43 121.2 . . ?
Cl6 C43 H43 121.2 . . ?
Cl5 C43 H43 121.2 . . ?
C43 Cl4 Cl5 50.9(5) . . ?
C43 Cl5 Cl4 50.8(5) . . ?
C8A N1 C8 77.4(16) . . ?
C8A N1 C12 127.4(14) . . ?
C8 N1 C12 134.8(14) . . ?
N2A N2 C24 47(3) . . ?
N2A N2 C30 94(3) . . ?
C24 N2 C30 117.7(12) . . ?
N2 N2A C24 94(3) . . ?
N2 N2A C30 57(2) . . ?
C24 N2A C30 122(3) . . ?
C35 N3 C33 107.0(16) . . ?
C35 N3 C34 128.6(18) . . ?
C33 N3 C34 124.1(15) . . ?
C36 N4 C37 120.0(12) . . ?
C36 N4 C38 121.6(10) . . ?
C37 N4 C38 118.3(13) . . ?
C39 N5 C41 114.7(19) . . ?
C39 N5 C40 113.2(17) . . ?
C41 N5 C40 129(2) . . ?
O1A O1 C1 41.8(11) . . ?
O1A O1 Cd1 68.2(10) . . ?
C1 O1 Cd1 81.7(10) . . ?
O2A O1A C1 69(2) . . ?
O2A O1A O1 139(3) . . ?
C1 O1A O1 83.5(18) . . ?
O2A O1A Cd1 77(2) . . ?
C1 O1A Cd1 100.8(14) . . ?
O1 O1A Cd1 79.1(10) . . ?
C1 O2 Cd1 78.4(10) . . ?
O1A O2A C1 73(2) . . ?
O1A O2A Cd1 85(2) . . ?
C1 O2A Cd1 104.7(17) . . ?
C9 O3 Cd1 122.8(5) . . ?
C9 O4 Cd2 129.1(6) . . ?
C9 O4 Cd3 118.5(6) . . ?
Cd2 O4 Cd3 95.2(2) . . ?
C16 O5 Cd1 123.4(6) . . ?
C16 O6 Cd3 112.1(7) . . ?
C17 O7 Cd3 134.2(8) . . ?
C17 O8 Cd2 110.9(10) . . ?
C25 O9 Cd1 100.2(5) . . ?
C25 O10 Cd2 128.8(6) . . ?
C25 O10 Cd3 134.1(6) . . ?
Cd2 O10 Cd3 94.49(18) . . ?
C25 O10 Cd1 85.0(4) . . ?
Cd2 O10 Cd1 97.3(2) . . ?
Cd3 O10 Cd1 106.4(2) . . ?
C32 O11 Cd1 132.7(7) . . ?
C32 O11 Cd2 81.8(5) . . ?
Cd1 O11 Cd2 96.6(2) . . ?
C32 O12 Cd2 101.6(5) . . ?
C33 O13 Cd2 116.9(11) . . ?
C36 O14 Cd3 115.0(7) . . ?
C39 O15 Cd3 122.2(9) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.719
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.185

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 0.500 0.000 0.571 1493 260 ' '
2 0.000 0.025 0.250 12 1 ' '
3 0.038 0.065 0.214 6 0 ' '
4 0.962 0.065 0.286 6 0 ' '
5 0.078 0.100 0.227 6 0 ' '
6 0.922 0.100 0.273 5 0 ' '
7 0.000 0.500 0.758 1493 260 ' '
8 0.429 0.406 0.775 7 0 ' '
9 0.571 0.406 0.725 7 0 ' '
10 0.471 0.443 0.785 5 0 ' '
11 0.529 0.443 0.715 5 0 ' '
12 0.500 0.479 0.750 11 1 ' '
13 0.500 0.525 0.250 12 1 ' '
14 0.462 0.565 0.286 6 0 ' '
15 0.538 0.565 0.214 6 0 ' '
16 0.422 0.600 0.273 5 0 ' '
17 0.578 0.600 0.227 6 0 ' '
18 0.071 0.906 0.725 7 0 ' '
19 0.929 0.906 0.775 7 0 ' '
20 0.029 0.943 0.715 5 0 ' '
21 0.971 0.943 0.785 5 0 ' '
22 0.000 0.979 0.750 11 1 ' '

# start Validation Reply Form
_vrf_PLAT222_UCY-3-CHCl3         
;
RESPONSE: This is caused by the disordered structure
of the compound. We have applied several restraints
to limit this disorder.
Although the disorder has been reduced significantly,
it cannot be
completely eliminated.
;
_vrf_PLAT220_UCY-3-CHCl3         
;
RESPONSE: This is due to the disorder of the atoms. We had applied
several restraints to limit it and we have managed to
reduce it significantly. However, the disorder could
not be eliminated completely.
;
_vrf_PLAT241_UCY-3-CHCl3         
;
RESPONSE: This is due to the disorder of the atom. We had
applied several restraints to limit it and we have managed
to reduce it significantly. However, the disorder could not
be eliminated completely.
;
_vrf_PLAT213_UCY-3-CHCl3         
;
RESPONSE:This is due to the disorder of the atoms. We had applied
several restraints to limit it and we have managed to
reduce it significantly. However, the disorder could
not be eliminated completely.
;
_vrf_CHEMW03_shelxl              
;
RESPONSE: The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT043_UCY-3-CHCl3         
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT042_UCY-3-CHCl3         
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT068_UCY-3-CHCl3         
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT041_UCY-3-CHCl3         
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;
_vrf_FORMU01_UCY-3-CHCl3         
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;
_vrf_CELLZ01_UCY-3-CHCl3         
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (6.5 H2O),
which were removed by SQUEEZE.
;

# end Validation Reply Form

# Attachment 'UCY-3-benzene.cif'

data_UCY-3-benzene
_database_code_depnum_ccdc_archive 'CCDC 884942'
#TrackingRef 'UCY-3-benzene.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H33 Cd3 N5 O15, 4.5(C6 H6)'
_chemical_formula_sum            'C68 H60 Cd3 N5 O15'
_chemical_formula_weight         1524.41

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   'C 2/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                   35.319(3)
_cell_length_b                   18.2332(10)
_cell_length_c                   23.452(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.172(10)
_cell_angle_gamma                90.00
_cell_volume                     13057(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9049
_cell_measurement_theta_min      2.9532
_cell_measurement_theta_max      29.0063

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6136
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31147
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11471
_reflns_number_gt                9476
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). <i>J. Appl. Cryst.</i> <b>27</b>, 435--436.

Farrugia, L. J. (1997). <i>ORTEP-3 for Windows</i>. <i>J.Appl. Cryst</i>.
<b>30</b>, 565.

Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837--838.

Oxford Diffraction (2008). <i>CrysAlis CCD and CrysAlis RED</i>. Oxford
Diffraction Ltd, Abingdon, Oxford, England.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. University of G\"ottingen, Germany.

Spek, A. L. (2008). <i>PLATON</i>. University of Utrecht, The Netherlands.
;

_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.
We have applied several restraints to limit the disorder of the
CIP ligands and solvent molecules as well as to fix the position
of imine H atoms.
;

_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^)+(0.0926P)^2^+156.9655P] 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         11471
_refine_ls_number_parameters     841
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4088(2) 0.8505(6) 0.5900(4) 0.061(2) Uani 1 1 d . . .
N2 N 0.6104(2) 0.6659(3) 0.6218(3) 0.0491(18) Uani 1 1 d . . .
N3 N 0.3781(5) 0.3297(8) 0.5432(8) 0.153(7) Uani 1 1 d . . .
N4 N 0.3989(3) 0.6724(5) 0.6549(4) 0.081(3) Uani 1 1 d . . .
N5 N 0.2596(3) 0.4710(5) 0.1645(4) 0.066(2) Uani 1 1 d . . .
O1 O 0.3554(3) 0.8450(5) 0.7563(5) 0.0440(19) Uani 0.70 1 d PU . .
O1A O 0.3549(7) 0.8743(15) 0.7933(14) 0.073(7) Uani 0.30 1 d PU . .
O2 O 0.3648(3) 0.9451(6) 0.7141(5) 0.059(2) Uani 0.75 1 d PU . .
O2A O 0.6405(9) 0.881(2) 0.7911(16) 0.080(10) Uani 0.25 1 d PU . .
O3 O 0.21884(17) 0.9107(3) 0.4905(3) 0.0431(12) Uani 1 1 d . . .
O4 O 0.27376(19) 0.9504(3) 0.5868(3) 0.0458(13) Uani 1 1 d . . .
O5 O 0.31287(15) 0.6610(3) 0.4207(2) 0.0375(12) Uani 1 1 d . A .
O6 O 0.24436(15) 0.7024(3) 0.3800(2) 0.0364(11) Uani 1 1 d . . .
O7 O 0.38167(17) 0.5356(3) 0.4537(3) 0.0495(15) Uani 1 1 d . . .
O8 O 0.38817(17) 0.6216(3) 0.3924(3) 0.0509(15) Uani 1 1 d . . .
O9 O 0.21847(16) 0.9694(3) 0.6452(2) 0.0367(11) Uani 1 1 d . . .
O10 O 0.28268(16) 1.0093(3) 0.7227(3) 0.0404(12) Uani 1 1 d . . .
O11 O 0.29669(16) 0.7315(3) 0.2897(3) 0.0517(15) Uani 1 1 d . . .
O12 O 0.26098(15) 0.8413(3) 0.7469(2) 0.0356(11) Uani 1 1 d . . .
O13 O 0.3320(3) 0.4301(3) 0.5014(4) 0.0670(18) Uani 1 1 d . . .
O14 O 0.3785(2) 0.5946(4) 0.5690(3) 0.0617(18) Uani 1 1 d . . .
O15 O 0.3079(2) 0.5490(3) 0.2446(3) 0.0504(14) Uani 1 1 d . . .
C1 C 0.6211(3) 0.8888(6) 0.7453(6) 0.064(3) Uani 1 1 d . . .
C2 C 0.5723(3) 0.8771(5) 0.7024(5) 0.069(3) Uani 1 1 d D A .
C3 C 0.5553(4) 0.8168(8) 0.6613(7) 0.121(5) Uani 1 1 d DU . .
H3 H 0.5758 0.7828 0.6641 0.145 Uiso 1 1 calc R . .
C4 C 0.5119(4) 0.8002(11) 0.6165(9) 0.156(7) Uani 1 1 d DU A .
H4 H 0.5036 0.7621 0.5861 0.187 Uiso 1 1 calc R . .
C5 C 0.4824(4) 0.8458(7) 0.6215(6) 0.090(4) Uani 1 1 d D . .
C6 C 0.4961(3) 0.8996(7) 0.6693(5) 0.091(4) Uani 1 1 d D A 1
H6 H 0.4757 0.9248 0.6758 0.110 Uiso 1 1 calc R A 1
C8A C 0.4329(10) 0.8861(15) 0.6173(15) 0.031(6) Uani 0.25 1 d PU A 2
C7 C 0.5407(3) 0.9161(8) 0.7081(6) 0.109(5) Uani 1 1 d DU . .
H7 H 0.5493 0.9542 0.7384 0.131 Uiso 1 1 calc R A 1
C8 C 0.4342(5) 0.8320(9) 0.5792(7) 0.082(5) Uani 0.75 1 d PU A .
C9 C 0.2588(2) 0.9130(4) 0.5342(4) 0.0367(16) Uani 1 1 d . . .
C10 C 0.2897(2) 0.8669(4) 0.5232(3) 0.0322(15) Uani 1 1 d . A .
C11 C 0.2734(2) 0.8127(4) 0.4750(3) 0.0303(15) Uani 1 1 d . . .
H11 H 0.2434 0.8057 0.4491 0.036 Uiso 1 1 calc R . .
C12 C 0.3017(2) 0.7692(4) 0.4655(3) 0.0332(15) Uani 1 1 d . A .
C13 C 0.3467(2) 0.7809(4) 0.5025(4) 0.0375(16) Uani 1 1 d . . .
H13 H 0.3658 0.7521 0.4956 0.045 Uiso 1 1 calc R A .
C14 C 0.3630(2) 0.8367(4) 0.5503(4) 0.0406(18) Uani 1 1 d . A .
C15 C 0.3350(2) 0.8778(4) 0.5615(4) 0.0374(17) Uani 1 1 d . . .
H15 H 0.3460 0.9131 0.5946 0.045 Uiso 1 1 calc R A .
C16 C 0.2845(2) 0.7070(4) 0.4176(3) 0.0320(15) Uani 1 1 d . . .
C17 C 0.4033(2) 0.5813(5) 0.4428(4) 0.0433(19) Uani 1 1 d . . .
C18 C 0.4514(2) 0.5906(4) 0.4931(4) 0.0419(19) Uani 1 1 d . . .
C19 C 0.4722(3) 0.5446(5) 0.5451(4) 0.048(2) Uani 1 1 d . . .
H19 H 0.4565 0.5080 0.5518 0.057 Uiso 1 1 calc R . .
C20 C 0.5169(3) 0.5520(5) 0.5885(4) 0.048(2) Uani 1 1 d . . .
H20 H 0.5311 0.5188 0.6230 0.058 Uiso 1 1 calc R . .
C21 C 0.5403(3) 0.6075(4) 0.5811(4) 0.047(2) Uani 1 1 d . . .
C22 C 0.5183(3) 0.6546(6) 0.5297(6) 0.090(4) Uani 1 1 d . . .
H22 H 0.5331 0.6944 0.5254 0.108 Uiso 1 1 calc R . .
C23 C 0.4748(3) 0.6449(6) 0.4842(6) 0.082(4) Uani 1 1 d . . .
H23 H 0.4611 0.6752 0.4473 0.099 Uiso 1 1 calc R . .
C24 C 0.5880(3) 0.6125(4) 0.6246(4) 0.046(2) Uani 1 1 d D . .
C25 C 0.2431(2) 1.0199(4) 0.6856(4) 0.0356(16) Uani 1 1 d . . .
C26 C 0.2217(2) 1.0892(4) 0.6878(4) 0.0361(17) Uani 1 1 d . . .
C27 C 0.1763(2) 1.0947(4) 0.6552(4) 0.0393(18) Uani 1 1 d . . .
H27 H 0.1592 1.0545 0.6323 0.047 Uiso 1 1 calc R . .
C28 C 0.1563(2) 1.1596(4) 0.6567(4) 0.0396(18) Uani 1 1 d . . .
C29 C 0.1822(2) 1.2209(4) 0.6887(4) 0.0425(18) Uani 1 1 d . . .
H29 H 0.1691 1.2655 0.6878 0.051 Uiso 1 1 calc R . .
C30 C 0.2276(2) 1.2149(4) 0.7219(3) 0.0356(16) Uani 1 1 d . . .
C31 C 0.2475(2) 1.1495(4) 0.7213(3) 0.0338(15) Uani 1 1 d . . .
H31 H 0.2779 1.1460 0.7431 0.041 Uiso 1 1 calc R . .
C32 C 0.2564(2) 0.7214(4) 0.2578(4) 0.0372(17) Uani 1 1 d . . .
C33 C 0.3667(6) 0.3908(8) 0.5107(7) 0.104(5) Uani 1 1 d . . .
C34 C 0.3565(10) 0.3020(13) 0.5807(15) 0.245(18) Uani 1 1 d . . .
H34A H 0.3684 0.2549 0.5994 0.367 Uiso 1 1 calc R . .
H34B H 0.3255 0.2977 0.5512 0.367 Uiso 1 1 calc R . .
H34C H 0.3620 0.3359 0.6154 0.367 Uiso 1 1 calc R . .
C35 C 0.4134(9) 0.2832(13) 0.5475(13) 0.214(14) Uani 1 1 d . . .
H35A H 0.4159 0.2398 0.5722 0.321 Uiso 1 1 calc R . .
H35B H 0.4405 0.3098 0.5691 0.321 Uiso 1 1 calc R . .
H35C H 0.4068 0.2698 0.5039 0.321 Uiso 1 1 calc R . .
C36 C 0.3696(3) 0.6395(5) 0.6001(4) 0.055(2) Uani 1 1 d . . .
C37 C 0.4459(4) 0.6590(9) 0.6814(7) 0.132(7) Uani 1 1 d . . .
H37A H 0.4625 0.6867 0.7212 0.197 Uiso 1 1 calc R . .
H37B H 0.4538 0.6738 0.6496 0.197 Uiso 1 1 calc R . .
H37C H 0.4519 0.6077 0.6907 0.197 Uiso 1 1 calc R . .
C38 C 0.3850(5) 0.7233(7) 0.6889(6) 0.100(5) Uani 1 1 d . . .
H38A H 0.4103 0.7417 0.7278 0.150 Uiso 1 1 calc R . .
H38B H 0.3663 0.6982 0.7012 0.150 Uiso 1 1 calc R . .
H38C H 0.3693 0.7634 0.6601 0.150 Uiso 1 1 calc R . .
C39 C 0.2697(3) 0.5316(5) 0.2018(4) 0.061(3) Uani 1 1 d . . .
C40 C 0.2927(3) 0.4242(6) 0.1676(5) 0.069(3) Uani 1 1 d . . .
H40A H 0.2793 0.3844 0.1371 0.103 Uiso 1 1 calc R . .
H40B H 0.3098 0.4050 0.2115 0.103 Uiso 1 1 calc R . .
H40C H 0.3113 0.4514 0.1563 0.103 Uiso 1 1 calc R . .
C41 C 0.2140(4) 0.4498(9) 0.1212(6) 0.101(5) Uani 1 1 d . . .
H41A H 0.2129 0.4058 0.0979 0.152 Uiso 1 1 calc R . .
H41B H 0.1989 0.4884 0.0901 0.152 Uiso 1 1 calc R . .
H41C H 0.2003 0.4413 0.1470 0.152 Uiso 1 1 calc R . .
C42 C 0.3288(6) 0.1406(10) 0.4314(8) 0.171(9) Uani 1 1 d DU . .
H42 H 0.3081 0.1715 0.3994 0.205 Uiso 1 1 calc R . .
C43 C 0.3228(7) 0.1194(10) 0.4834(8) 0.181(9) Uani 1 1 d DU . .
H43 H 0.2989 0.1352 0.4865 0.217 Uiso 1 1 calc R . .
C44 C 0.3545(7) 0.0732(9) 0.5304(9) 0.186(10) Uani 1 1 d DU . .
H44 H 0.3517 0.0578 0.5659 0.223 Uiso 1 1 calc R . .
C45 C 0.3902(7) 0.0495(9) 0.5255(10) 0.167(8) Uani 1 1 d DU . .
H45 H 0.4109 0.0185 0.5574 0.201 Uiso 1 1 calc R . .
C46 C 0.3947(6) 0.0725(9) 0.4729(9) 0.174(8) Uani 1 1 d DU . .
H46 H 0.4188 0.0569 0.4700 0.209 Uiso 1 1 calc R . .
C47 C 0.3640(6) 0.1183(9) 0.4246(10) 0.169(9) Uani 1 1 d DU . .
H47 H 0.3668 0.1335 0.3891 0.202 Uiso 1 1 calc R . .
C48 C 0.2848(7) 0.2623(10) 0.6289(9) 0.155(7) Uani 1 1 d DU . .
H48 H 0.2759 0.3108 0.6255 0.186 Uiso 1 1 calc R . .
C49 C 0.3260(7) 0.2436(13) 0.6809(10) 0.197(10) Uani 1 1 d DU . .
H49 H 0.3438 0.2790 0.7110 0.237 Uiso 1 1 calc R . .
C50 C 0.3404(7) 0.1714(12) 0.6875(9) 0.159(7) Uani 1 1 d DU . .
H50 H 0.3678 0.1578 0.7220 0.191 Uiso 1 1 calc R . .
C51 C 0.3131(5) 0.1200(11) 0.6417(7) 0.139(6) Uani 1 1 d DU . .
H51 H 0.3221 0.0715 0.6448 0.167 Uiso 1 1 calc R . .
C52 C 0.2722(5) 0.1415(8) 0.5909(7) 0.108(4) Uani 1 1 d DU . .
H52 H 0.2543 0.1059 0.5611 0.130 Uiso 1 1 calc R . .
C53 C 0.2563(6) 0.2128(8) 0.5818(8) 0.142(6) Uani 1 1 d DU . .
H53 H 0.2289 0.2262 0.5472 0.170 Uiso 1 1 calc R . .
C54 C 0.4111(5) 0.1876(10) 0.9041(9) 0.184(10) Uani 1 1 d DU . .
H54 H 0.4034 0.2355 0.9077 0.221 Uiso 1 1 calc R . .
C55 C 0.4533(6) 0.1609(10) 0.9417(10) 0.299(19) Uani 1 1 d DU . .
H55 H 0.4736 0.1942 0.9712 0.358 Uiso 1 1 calc R . .
C56 C 0.4696(6) 0.0917(9) 0.9419(10) 0.199(12) Uani 1 1 d DU . .
H56 H 0.4987 0.0777 0.9689 0.239 Uiso 1 1 calc R . .
C57 C 0.4370(6) 0.0466(9) 0.8965(8) 0.135(6) Uani 1 1 d DU . .
H57 H 0.4447 -0.0011 0.8927 0.163 Uiso 1 1 calc R . .
C58 C 0.3937(6) 0.0666(9) 0.8561(8) 0.166(9) Uani 1 1 d DU . .
H58 H 0.3734 0.0333 0.8264 0.199 Uiso 1 1 calc R . .
C59 C 0.3813(5) 0.1372(9) 0.8608(8) 0.137(6) Uani 1 1 d DU . .
H59 H 0.3522 0.1511 0.8342 0.164 Uiso 1 1 calc R . .
C60 C 0.0149(12) 0.361(2) 0.3158(18) 0.236(14) Uani 1 1 d DU . .
H60 H 0.0256 0.3629 0.3610 0.283 Uiso 1 1 calc R . .
C61 C 0.0451(9) 0.3607(15) 0.2943(14) 0.187(10) Uani 1 1 d DU . .
H61 H 0.0749 0.3615 0.3255 0.224 Uiso 1 1 calc R . .
C62 C 0.0323(11) 0.359(2) 0.2277(15) 0.221(12) Uani 1 1 d DU . .
H62 H 0.0520 0.3569 0.2125 0.265 Uiso 1 1 calc R . .
C63 C 0.4240(7) 0.4613(13) 0.6815(11) 0.223(13) Uani 1 1 d DU . .
H63 H 0.4142 0.4938 0.6463 0.267 Uiso 1 1 calc R . .
C64 C 0.4634(8) 0.4242(16) 0.7042(17) 0.31(2) Uani 1 1 d DU . .
H64 H 0.4824 0.4279 0.6878 0.377 Uiso 1 1 calc R . .
C65 C 0.4688(15) 0.381(2) 0.7564(18) 0.36(2) Uani 1 1 d DU . .
H65 H 0.4949 0.3545 0.7734 0.426 Uiso 1 1 calc R . .
C66 C 0.4478(11) 0.3633(18) 0.7913(17) 0.48(3) Uani 1 1 d DU . .
H66 H 0.4578 0.3307 0.8265 0.581 Uiso 1 1 calc R . .
C67 C 0.4091(11) 0.4032(10) 0.7646(6) 0.290(15) Uani 1 1 d DU . .
H67 H 0.3904 0.3992 0.7814 0.348 Uiso 1 1 calc R . .
C68 C 0.399428(9) 0.449460(16) 0.711972(15) 0.201(11) Uani 1 1 d DU . .
H68 H 0.3734 0.4756 0.6951 0.242 Uiso 1 1 calc R . .
Cd1 Cd 0.291496(9) 0.896893(16) 0.686282(15) 0.03435(16) Uani 1 1 d R . .
Cd2 Cd 0.323243(9) 0.546608(16) 0.471055(15) 0.03699(17) Uani 1 1 d R . .
Cd3 Cd 0.317343(9) 0.619594(16) 0.329819(15) 0.03455(16) Uani 1 1 d R . .
H24 H 0.602(2) 0.567(3) 0.650(3) 0.041 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.026(4) 0.095(7) 0.045(4) -0.011(4) 0.004(3) -0.022(5)
N2 0.027(3) 0.024(3) 0.061(4) -0.008(3) -0.004(3) -0.001(3)
N3 0.176(14) 0.137(12) 0.212(15) 0.115(12) 0.147(13) 0.117(11)
N4 0.083(7) 0.065(6) 0.052(5) -0.009(4) 0.001(4) -0.014(5)
N5 0.060(5) 0.065(5) 0.054(5) -0.010(4) 0.013(4) 0.009(4)
O1 0.023(4) 0.041(5) 0.050(5) 0.001(4) 0.005(4) 0.001(4)
O1A 0.035(12) 0.069(16) 0.074(16) 0.013(13) -0.004(11) 0.013(11)
O2 0.042(5) 0.067(6) 0.063(5) -0.004(5) 0.023(4) -0.004(5)
O2A 0.034(14) 0.13(3) 0.053(17) 0.022(19) 0.004(13) -0.014(16)
O3 0.035(3) 0.036(3) 0.051(3) -0.003(2) 0.016(3) 0.003(2)
O4 0.055(3) 0.032(3) 0.043(3) -0.004(2) 0.019(3) 0.003(2)
O5 0.024(2) 0.026(3) 0.044(3) -0.009(2) 0.003(2) 0.001(2)
O6 0.023(2) 0.026(2) 0.043(3) -0.009(2) 0.004(2) -0.004(2)
O7 0.025(3) 0.037(3) 0.069(4) -0.013(3) 0.010(3) -0.002(2)
O8 0.024(3) 0.056(4) 0.053(3) -0.002(3) 0.005(3) 0.005(3)
O9 0.032(3) 0.023(2) 0.041(3) -0.004(2) 0.007(2) -0.003(2)
O10 0.026(3) 0.028(3) 0.048(3) -0.009(2) 0.005(2) 0.003(2)
O11 0.024(3) 0.030(3) 0.067(4) 0.015(3) -0.002(3) 0.001(2)
O12 0.027(2) 0.021(2) 0.046(3) 0.002(2) 0.009(2) 0.003(2)
O13 0.093(5) 0.033(3) 0.084(5) 0.010(3) 0.051(4) 0.016(3)
O14 0.039(3) 0.064(4) 0.047(3) -0.014(3) -0.005(3) 0.005(3)
O15 0.049(3) 0.039(3) 0.053(3) -0.007(3) 0.018(3) 0.001(3)
C1 0.031(5) 0.068(7) 0.074(7) 0.040(6) 0.014(5) 0.000(5)
C2 0.029(5) 0.075(7) 0.079(7) 0.035(6) 0.009(5) 0.007(5)
C3 0.072(7) 0.117(9) 0.131(9) 0.004(7) 0.019(6) -0.023(7)
C4 0.115(10) 0.162(11) 0.163(11) -0.033(8) 0.050(8) 0.009(8)
C5 0.091(9) 0.071(8) 0.107(9) -0.052(7) 0.049(8) -0.023(7)
C6 0.066(8) 0.138(13) 0.093(9) 0.015(8) 0.057(7) 0.009(8)
C8A 0.022(14) 0.022(13) 0.042(15) -0.002(12) 0.011(12) 0.009(11)
C7 0.084(7) 0.151(10) 0.097(8) 0.008(7) 0.048(6) 0.010(7)
C8 0.039(7) 0.092(11) 0.080(10) -0.053(9) 0.004(7) 0.008(7)
C9 0.038(4) 0.031(4) 0.035(4) -0.003(3) 0.013(3) -0.007(3)
C10 0.032(4) 0.023(3) 0.033(4) 0.002(3) 0.010(3) -0.002(3)
C11 0.023(3) 0.024(3) 0.030(3) 0.005(3) 0.003(3) -0.003(3)
C12 0.024(3) 0.023(3) 0.039(4) 0.000(3) 0.006(3) -0.003(3)
C13 0.025(3) 0.037(4) 0.045(4) -0.009(3) 0.013(3) -0.002(3)
C14 0.026(4) 0.042(4) 0.044(4) -0.010(3) 0.009(3) -0.012(3)
C15 0.035(4) 0.031(4) 0.036(4) -0.006(3) 0.010(3) -0.011(3)
C16 0.026(4) 0.021(3) 0.037(4) -0.002(3) 0.007(3) 0.000(3)
C17 0.023(4) 0.037(4) 0.049(5) -0.013(4) 0.003(3) 0.004(3)
C18 0.022(4) 0.031(4) 0.051(5) -0.011(3) 0.002(3) 0.003(3)
C19 0.031(4) 0.040(5) 0.059(5) -0.001(4) 0.013(4) -0.001(3)
C20 0.029(4) 0.051(5) 0.045(5) -0.003(4) 0.004(3) -0.002(4)
C21 0.027(4) 0.031(4) 0.054(5) -0.008(3) -0.002(4) 0.000(3)
C22 0.033(5) 0.057(6) 0.113(9) 0.035(6) -0.013(5) -0.010(5)
C23 0.037(5) 0.057(6) 0.092(8) 0.034(6) -0.013(5) -0.003(5)
C24 0.028(4) 0.031(4) 0.051(5) -0.009(3) -0.001(4) 0.001(3)
C25 0.028(4) 0.027(4) 0.040(4) -0.004(3) 0.008(3) 0.000(3)
C26 0.024(3) 0.023(3) 0.040(4) 0.001(3) 0.000(3) -0.001(3)
C27 0.027(4) 0.027(4) 0.041(4) -0.007(3) 0.000(3) -0.004(3)
C28 0.025(4) 0.027(4) 0.043(4) 0.002(3) -0.001(3) 0.001(3)
C29 0.027(4) 0.024(4) 0.053(5) -0.004(3) 0.002(3) 0.000(3)
C30 0.025(3) 0.023(3) 0.037(4) -0.004(3) -0.001(3) -0.003(3)
C31 0.024(3) 0.024(4) 0.040(4) 0.000(3) 0.006(3) -0.003(3)
C32 0.029(4) 0.025(4) 0.041(4) 0.010(3) 0.005(3) 0.006(3)
C33 0.137(13) 0.072(9) 0.080(9) 0.015(7) 0.036(9) 0.017(9)
C34 0.33(4) 0.19(2) 0.39(4) 0.20(3) 0.30(4) 0.17(2)
C35 0.29(3) 0.17(2) 0.28(3) 0.13(2) 0.21(3) 0.16(2)
C36 0.057(6) 0.047(5) 0.038(4) -0.005(4) 0.005(4) -0.016(4)
C37 0.083(10) 0.096(11) 0.103(10) -0.012(9) -0.036(8) -0.014(8)
C38 0.154(14) 0.082(9) 0.062(7) -0.027(6) 0.053(8) -0.035(9)
C39 0.064(6) 0.054(6) 0.041(5) -0.010(4) 0.010(4) 0.006(5)
C40 0.062(6) 0.067(7) 0.068(6) -0.017(5) 0.026(5) 0.007(5)
C41 0.076(8) 0.125(12) 0.080(8) -0.042(8) 0.022(7) 0.001(8)
C42 0.21(2) 0.18(2) 0.137(14) 0.068(13) 0.100(15) 0.093(17)
C43 0.24(2) 0.18(2) 0.151(17) 0.057(14) 0.115(16) 0.067(17)
C44 0.30(3) 0.124(16) 0.131(14) 0.043(12) 0.108(17) 0.060(17)
C45 0.213(19) 0.081(12) 0.138(14) 0.016(10) 0.037(14) 0.038(13)
C46 0.149(16) 0.137(17) 0.21(2) 0.036(15) 0.070(15) 0.036(13)
C47 0.23(2) 0.118(15) 0.200(18) 0.058(13) 0.140(17) 0.075(15)
C48 0.228(19) 0.078(9) 0.23(2) -0.009(10) 0.168(15) -0.023(11)
C49 0.22(2) 0.196(17) 0.21(2) -0.051(19) 0.126(14) -0.067(17)
C50 0.115(12) 0.219(18) 0.141(14) 0.020(13) 0.063(10) -0.041(12)
C51 0.138(13) 0.169(15) 0.133(14) 0.007(10) 0.084(10) 0.005(10)
C52 0.139(11) 0.096(8) 0.105(10) -0.010(8) 0.074(8) -0.021(9)
C53 0.205(17) 0.108(10) 0.137(13) 0.027(9) 0.105(11) 0.005(10)
C54 0.129(13) 0.122(14) 0.24(2) -0.046(14) 0.048(13) 0.038(10)
C55 0.149(15) 0.138(17) 0.35(3) -0.09(2) -0.064(18) 0.035(13)
C56 0.114(13) 0.120(14) 0.28(3) 0.027(15) 0.039(13) 0.033(10)
C57 0.213(16) 0.080(9) 0.147(15) 0.001(8) 0.115(12) 0.022(9)
C58 0.199(16) 0.111(11) 0.105(12) -0.005(10) 0.016(12) -0.059(11)
C59 0.083(9) 0.145(12) 0.149(14) 0.055(11) 0.033(9) -0.007(8)
C60 0.21(3) 0.25(3) 0.25(2) -0.03(3) 0.12(2) 0.00(3)
C61 0.15(2) 0.17(2) 0.205(18) 0.04(2) 0.065(17) 0.019(17)
C62 0.16(2) 0.27(3) 0.20(2) 0.03(3) 0.064(18) 0.01(2)
C63 0.27(3) 0.20(2) 0.19(2) 0.040(18) 0.10(2) 0.10(2)
C64 0.33(4) 0.32(4) 0.35(4) 0.11(3) 0.21(3) 0.06(3)
C65 0.35(2) 0.36(2) 0.36(2) 0.001(5) 0.182(12) 0.003(5)
C66 0.56(4) 0.52(5) 0.40(4) 0.26(4) 0.26(3) 0.07(3)
C67 0.33(3) 0.39(4) 0.19(2) -0.18(2) 0.16(2) -0.18(2)
C68 0.094(13) 0.18(2) 0.29(3) -0.121(17) 0.071(15) -0.015(12)
Cd1 0.0192(3) 0.0256(3) 0.0414(3) -0.0064(2) 0.0027(2) 0.00082(19)
Cd2 0.0255(3) 0.0283(3) 0.0412(3) -0.0026(2) 0.0049(2) 0.0042(2)
Cd3 0.0221(3) 0.0245(3) 0.0384(3) 0.0003(2) 0.0014(2) 0.00268(19)

_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
N1 C8A 1.00(3) . ?
N1 C8 1.102(16) . ?
N1 C14 1.425(10) . ?
N2 C24 1.277(11) . ?
N2 C28 1.406(9) 3_545 ?
N3 C33 1.296(17) . ?
N3 C35 1.47(2) . ?
N3 C34 1.51(2) . ?
N4 C36 1.321(11) . ?
N4 C37 1.470(18) . ?
N4 C38 1.461(16) . ?
N5 C39 1.342(12) . ?
N5 C40 1.419(12) . ?
N5 C41 1.459(15) . ?
O1 O1A 1.03(3) . ?
O1 C1 1.165(14) 2_656 ?
O1 O2A 1.36(4) 2_656 ?
O1 Cd1 2.227(8) . ?
O1A C1 1.54(3) 2_656 ?
O1A Cd1 2.42(2) . ?
O2 O2A 1.19(4) 2_656 ?
O2 C1 1.317(16) 2_656 ?
O2 Cd1 2.492(9) . ?
O2A C1 0.95(3) . ?
O2A O2 1.19(4) 2_656 ?
O2A O1 1.36(4) 2_656 ?
O2A Cd1 2.20(3) 2_656 ?
O3 C9 1.261(9) . ?
O3 Cd2 2.231(5) 7_566 ?
O4 C9 1.271(9) . ?
O4 Cd1 2.306(5) . ?
O5 C16 1.281(8) . ?
O5 Cd2 2.334(5) . ?
O5 Cd3 2.340(5) . ?
O6 C16 1.239(8) . ?
O6 Cd1 2.305(5) 7_566 ?
O7 C17 1.241(10) . ?
O7 Cd2 2.304(6) . ?
O8 C17 1.260(10) . ?
O8 Cd3 2.173(5) . ?
O9 C25 1.294(9) . ?
O9 Cd3 2.307(5) 7_566 ?
O9 Cd2 2.377(5) 7_566 ?
O9 Cd1 2.613(5) . ?
O10 C25 1.237(8) . ?
O10 Cd1 2.301(5) . ?
O11 C32 1.245(9) . ?
O11 Cd3 2.211(5) . ?
O12 C32 1.276(9) 7_566 ?
O12 Cd1 2.398(5) . ?
O12 Cd3 2.529(5) 7_566 ?
O13 C33 1.339(18) . ?
O13 Cd2 2.212(6) . ?
O14 C36 1.240(12) . ?
O14 Cd2 2.312(6) . ?
O15 C39 1.253(11) . ?
O15 Cd3 2.256(6) . ?
C1 O1 1.165(14) 2_656 ?
C1 O2 1.317(16) 2_656 ?
C1 C2 1.511(13) . ?
C1 O1A 1.54(3) 2_656 ?
C1 Cd1 2.674(10) 2_656 ?
C2 C3 1.384(5) . ?
C2 C7 1.386(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 C8 1.497(18) . ?
C5 C8A 1.85(3) . ?
C6 C7 1.397(5) . ?
C6 H6 0.9300 . ?
C8A C8 1.35(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.498(11) . ?
C10 C11 1.389(10) . ?
C10 C15 1.401(10) . ?
C11 C12 1.377(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(10) . ?
C12 C16 1.494(9) . ?
C13 C14 1.405(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(11) . ?
C15 H15 0.9300 . ?
C17 C18 1.514(10) . ?
C18 C19 1.352(12) . ?
C18 C23 1.372(13) . ?
C19 C20 1.391(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(13) . ?
C21 C24 1.469(11) . ?
C22 C23 1.372(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 1.00(2) . ?
C25 C26 1.484(10) . ?
C26 C31 1.392(10) . ?
C26 C27 1.391(10) . ?
C27 C28 1.387(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(10) . ?
C28 N2 1.406(9) 3_455 ?
C29 C30 1.390(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(10) . ?
C30 C32 1.492(9) 6_576 ?
C31 H31 0.9300 . ?
C32 O12 1.275(9) 7_566 ?
C32 C30 1.492(9) 6_575 ?
C32 Cd3 2.699(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C47 1.390(5) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.390(5) . ?
C48 C49 1.392(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(5) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C59 1.382(5) . ?
C54 C55 1.384(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.385(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.381(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.383(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.381(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.390(5) . ?
C60 C62 1.45(4) 2 ?
C60 H60 0.9300 . ?
C61 C62 1.391(5) . ?
C61 H61 0.9300 . ?
C62 C60 1.45(4) 2 ?
C62 H62 0.9300 . ?
C63 C68 1.389(5) . ?
C63 C64 1.390(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.390(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.387(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.387(5) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
Cd1 O2A 2.20(3) 2_656 ?
Cd1 O6 2.305(5) 7_566 ?
Cd1 C1 2.674(10) 2_656 ?
Cd2 O3 2.231(5) 7_566 ?
Cd2 O9 2.377(5) 7_566 ?
Cd2 Cd3 3.4774 . ?
Cd3 O9 2.307(5) 7_566 ?
Cd3 O12 2.529(5) 7_566 ?

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
C8A N1 C8 79.4(18) . . ?
C8A N1 C14 148.4(18) . . ?
C8 N1 C14 125.8(10) . . ?
C24 N2 C28 118.2(7) . 3_545 ?
C33 N3 C35 122.5(15) . . ?
C33 N3 C34 122.2(14) . . ?
C35 N3 C34 115.3(14) . . ?
C36 N4 C37 120.2(11) . . ?
C36 N4 C38 120.4(11) . . ?
C37 N4 C38 119.5(10) . . ?
C39 N5 C40 121.3(9) . . ?
C39 N5 C41 120.7(9) . . ?
C40 N5 C41 117.9(9) . . ?
O1A O1 C1 89.2(18) . 2_656 ?
O1A O1 O2A 120(2) . 2_656 ?
C1 O1 O2A 43.5(14) 2_656 2_656 ?
O1A O1 Cd1 87.8(13) . . ?
C1 O1 Cd1 99.2(8) 2_656 . ?
O2A O1 Cd1 71.3(12) 2_656 . ?
O1 O1A C1 49.1(15) . 2_656 ?
O1 O1A Cd1 67.1(13) . . ?
C1 O1A Cd1 81.8(12) 2_656 . ?
O2A O2 C1 44.3(15) 2_656 2_656 ?
O2A O2 Cd1 62.2(15) 2_656 . ?
C1 O2 Cd1 83.0(6) 2_656 . ?
C1 O2A O2 75(3) . 2_656 ?
C1 O2A O1 57(2) . 2_656 ?
O2 O2A O1 118(3) 2_656 2_656 ?
C1 O2A Cd1 109(2) . 2_656 ?
O2 O2A Cd1 89.3(17) 2_656 2_656 ?
O1 O2A Cd1 73.1(14) 2_656 2_656 ?
C9 O3 Cd2 111.1(5) . 7_566 ?
C9 O4 Cd1 121.6(5) . . ?
C16 O5 Cd2 122.2(5) . . ?
C16 O5 Cd3 124.7(4) . . ?
Cd2 O5 Cd3 96.15(17) . . ?
C16 O6 Cd1 125.3(4) . 7_566 ?
C17 O7 Cd2 132.6(5) . . ?
C17 O8 Cd3 115.1(5) . . ?
C25 O9 Cd3 124.5(5) . 7_566 ?
C25 O9 Cd2 136.8(5) . 7_566 ?
Cd3 O9 Cd2 95.86(17) 7_566 7_566 ?
C25 O9 Cd1 85.2(4) . . ?
Cd3 O9 Cd1 96.66(17) 7_566 . ?
Cd2 O9 Cd1 106.79(19) 7_566 . ?
C25 O10 Cd1 101.3(4) . . ?
C32 O11 Cd3 98.8(4) . . ?
C32 O12 Cd1 131.9(5) 7_566 . ?
C32 O12 Cd3 83.4(4) 7_566 7_566 ?
Cd1 O12 Cd3 96.65(17) . 7_566 ?
C33 O13 Cd2 122.3(8) . . ?
C36 O14 Cd2 119.8(6) . . ?
C39 O15 Cd3 118.4(6) . . ?
O2A C1 O1 79(3) . 2_656 ?
O2A C1 O2 61(3) . 2_656 ?
O1 C1 O2 122.8(10) 2_656 2_656 ?
O2A C1 C2 131(2) . . ?
O1 C1 C2 118.4(12) 2_656 . ?
O2 C1 C2 118.7(10) 2_656 . ?
O2A C1 O1A 110(3) . 2_656 ?
O1 C1 O1A 41.7(11) 2_656 2_656 ?
O2 C1 O1A 116.1(11) 2_656 2_656 ?
C2 C1 O1A 111.4(12) . 2_656 ?
O2A C1 Cd1 51.1(19) . 2_656 ?
O1 C1 Cd1 55.3(6) 2_656 2_656 ?
O2 C1 Cd1 67.7(6) 2_656 2_656 ?
C2 C1 Cd1 173.6(9) . 2_656 ?
O1A C1 Cd1 63.4(9) 2_656 2_656 ?
C3 C2 C7 112.7(11) . . ?
C3 C2 C1 121.7(10) . . ?
C7 C2 C1 124.7(10) . . ?
C2 C3 C4 129.0(14) . . ?
C2 C3 H3 115.5 . . ?
C4 C3 H3 115.5 . . ?
C5 C4 C3 113.4(14) . . ?
C5 C4 H4 123.3 . . ?
C3 C4 H4 123.3 . . ?
C6 C5 C4 121.4(13) . . ?
C6 C5 C8 118.4(11) . . ?
C4 C5 C8 119.8(10) . . ?
C6 C5 C8A 72.5(11) . . ?
C4 C5 C8A 164.8(14) . . ?
C8 C5 C8A 46.0(11) . . ?
C5 C6 C7 120.2(11) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N1 C8A C8 53.5(15) . . ?
N1 C8A C5 105(2) . . ?
C8 C8A C5 53.0(11) . . ?
C2 C7 C6 121.7(11) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N1 C8 C8A 47.1(14) . . ?
N1 C8 C5 125.6(12) . . ?
C8A C8 C5 81.0(15) . . ?
O3 C9 O4 123.8(7) . . ?
O3 C9 C10 117.1(6) . . ?
O4 C9 C10 119.1(7) . . ?
C11 C10 C15 119.6(7) . . ?
C11 C10 C9 120.0(6) . . ?
C15 C10 C9 120.4(6) . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 C16 120.3(6) . . ?
C13 C12 C16 119.3(6) . . ?
C12 C13 C14 119.3(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 N1 118.1(7) . . ?
C13 C14 N1 121.6(8) . . ?
C14 C15 C10 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O6 C16 O5 125.3(6) . . ?
O6 C16 C12 118.3(6) . . ?
O5 C16 C12 116.3(6) . . ?
O7 C17 O8 124.9(7) . . ?
O7 C17 C18 118.7(8) . . ?
O8 C17 C18 116.5(8) . . ?
C19 C18 C23 119.3(7) . . ?
C19 C18 C17 121.4(8) . . ?
C23 C18 C17 119.2(8) . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.9(8) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 117.7(8) . . ?
C22 C21 C24 121.4(8) . . ?
C20 C21 C24 120.8(8) . . ?
C21 C22 C23 121.8(10) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 119.9(9) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
N2 C24 C21 122.5(8) . . ?
N2 C24 H24 122(5) . . ?
C21 C24 H24 115(5) . . ?
O10 C25 O9 120.6(6) . . ?
O10 C25 C26 121.6(6) . . ?
O9 C25 C26 117.8(6) . . ?
C31 C26 C27 120.0(7) . . ?
C31 C26 C25 119.5(6) . . ?
C27 C26 C25 120.5(6) . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 N2 119.9(7) . 3_455 ?
C27 C28 N2 120.5(6) . 3_455 ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 C32 121.4(7) . 6_576 ?
C31 C30 C32 118.0(6) . 6_576 ?
C26 C31 C30 119.6(6) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
O11 C32 O12 122.5(6) . 7_566 ?
O11 C32 C30 118.3(6) . 6_575 ?
O12 C32 C30 119.2(6) 7_566 6_575 ?
O11 C32 Cd3 54.0(3) . . ?
O12 C32 Cd3 68.6(4) 7_566 . ?
C30 C32 Cd3 172.2(5) 6_575 . ?
N3 C33 O13 123.0(15) . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 N4 124.4(10) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 N5 124.0(9) . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 123.8(19) . . ?
C47 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 116.5(19) . . ?
C44 C43 H43 121.8 . . ?
C42 C43 H43 121.8 . . ?
C45 C44 C43 122(2) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 121(2) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C42 117.4(19) . . ?
C46 C47 H47 121.3 . . ?
C42 C47 H47 121.3 . . ?
C53 C48 C49 124(2) . . ?
C53 C48 H48 118.0 . . ?
C49 C48 H48 118.0 . . ?
C50 C49 C48 119(2) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 119(2) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C50 C51 C52 119.4(19) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C52 C53 124.3(17) . . ?
C51 C52 H52 117.9 . . ?
C53 C52 H52 117.9 . . ?
C52 C53 C48 114.1(17) . . ?
C52 C53 H53 122.9 . . ?
C48 C53 H53 122.9 . . ?
C59 C54 C55 114.4(16) . . ?
C59 C54 H54 122.8 . . ?
C55 C54 H54 122.8 . . ?
C54 C55 C56 129.5(19) . . ?
C54 C55 H55 115.2 . . ?
C56 C55 H55 115.2 . . ?
C57 C56 C55 110.7(17) . . ?
C57 C56 H56 124.6 . . ?
C55 C56 H56 124.6 . . ?
C56 C57 C58 125.4(16) . . ?
C56 C57 H57 117.3 . . ?
C58 C57 H57 117.3 . . ?
C59 C58 C57 118.5(16) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C58 C59 C54 121.5(16) . . ?
C58 C59 H59 119.2 . . ?
C54 C59 H59 119.2 . . ?
C61 C60 C62 124(3) . 2 ?
C61 C60 H60 117.8 . . ?
C62 C60 H60 117.8 2 . ?
C60 C61 C62 122(3) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C61 C62 C60 113(3) . 2 ?
C61 C62 H62 123.3 . . ?
C60 C62 H62 123.3 2 . ?
C68 C63 C64 119(2) . . ?
C68 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 106(4) . . ?
C65 C64 H64 126.8 . . ?
C63 C64 H64 126.8 . . ?
C66 C65 C64 140(4) . . ?
C66 C65 H65 109.8 . . ?
C64 C65 H65 109.8 . . ?
C67 C66 C65 108(4) . . ?
C67 C66 H66 126.0 . . ?
C65 C66 H66 126.0 . . ?
C66 C67 C68 118(3) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 H67 121.0 . . ?
C67 C68 C63 127.8(19) . . ?
C67 C68 H68 116.1 . . ?
C63 C68 H68 116.1 . . ?
O2A Cd1 O1 35.6(11) 2_656 . ?
O2A Cd1 O10 111.4(11) 2_656 . ?
O1 Cd1 O10 112.4(3) . . ?
O2A Cd1 O6 102.7(10) 2_656 7_566 ?
O1 Cd1 O6 100.0(3) . 7_566 ?
O10 Cd1 O6 144.92(17) . 7_566 ?
O2A Cd1 O4 90.6(10) 2_656 . ?
O1 Cd1 O4 125.8(3) . . ?
O10 Cd1 O4 88.84(19) . . ?
O6 Cd1 O4 82.69(19) 7_566 . ?
O2A Cd1 O12 124.1(11) 2_656 . ?
O1 Cd1 O12 88.5(3) . . ?
O10 Cd1 O12 88.37(18) . . ?
O6 Cd1 O12 79.00(18) 7_566 . ?
O4 Cd1 O12 143.52(19) . . ?
O2A Cd1 O1A 53.0(11) 2_656 . ?
O1 Cd1 O1A 25.1(7) . . ?
O10 Cd1 O1A 89.7(8) . . ?
O6 Cd1 O1A 118.3(7) 7_566 . ?
O4 Cd1 O1A 139.6(7) . . ?
O12 Cd1 O1A 76.7(7) . . ?
O2A Cd1 O2 28.5(11) 2_656 . ?
O1 Cd1 O2 54.7(3) . . ?
O10 Cd1 O2 84.6(3) . . ?
O6 Cd1 O2 126.9(3) 7_566 . ?
O4 Cd1 O2 80.4(3) . . ?
O12 Cd1 O2 135.4(2) . . ?
O1A Cd1 O2 59.3(7) . . ?
O2A Cd1 O9 155.7(12) 2_656 . ?
O1 Cd1 O9 159.0(3) . . ?
O10 Cd1 O9 52.68(16) . . ?
O6 Cd1 O9 92.43(16) 7_566 . ?
O4 Cd1 O9 72.34(19) . . ?
O12 Cd1 O9 77.19(16) . . ?
O1A Cd1 O9 134.2(8) . . ?
O2 Cd1 O9 128.4(3) . . ?
O2A Cd1 C1 19.6(8) 2_656 2_656 ?
O1 Cd1 C1 25.5(4) . 2_656 ?
O10 Cd1 C1 99.1(2) . 2_656 ?
O6 Cd1 C1 116.0(2) 7_566 2_656 ?
O4 Cd1 C1 106.0(3) . 2_656 ?
O12 Cd1 C1 110.4(3) . 2_656 ?
O1A Cd1 C1 34.8(8) . 2_656 ?
O2 Cd1 C1 29.3(4) . 2_656 ?
O9 Cd1 C1 151.3(2) . 2_656 ?
O13 Cd2 O3 102.6(2) . 7_566 ?
O13 Cd2 O7 88.9(2) . . ?
O3 Cd2 O7 160.01(19) 7_566 . ?
O13 Cd2 O14 97.6(3) . . ?
O3 Cd2 O14 82.4(2) 7_566 . ?
O7 Cd2 O14 79.8(2) . . ?
O13 Cd2 O5 169.2(2) . . ?
O3 Cd2 O5 85.74(19) 7_566 . ?
O7 Cd2 O5 85.16(19) . . ?
O14 Cd2 O5 90.2(2) . . ?
O13 Cd2 O9 99.0(2) . 7_566 ?
O3 Cd2 O9 110.59(19) 7_566 7_566 ?
O7 Cd2 O9 83.17(19) . 7_566 ?
O14 Cd2 O9 155.9(2) . 7_566 ?
O5 Cd2 O9 71.35(16) . 7_566 ?
O13 Cd2 Cd3 127.27(18) . . ?
O3 Cd2 Cd3 121.23(14) 7_566 . ?
O7 Cd2 Cd3 59.72(15) . . ?
O14 Cd2 Cd3 114.67(19) . . ?
O5 Cd2 Cd3 41.99(12) . . ?
O9 Cd2 Cd3 41.30(12) 7_566 . ?
O8 Cd3 O11 107.1(2) . . ?
O8 Cd3 O15 102.4(2) . . ?
O11 Cd3 O15 106.2(2) . . ?
O8 Cd3 O9 115.6(2) . 7_566 ?
O11 Cd3 O9 130.65(19) . 7_566 ?
O15 Cd3 O9 88.2(2) . 7_566 ?
O8 Cd3 O5 87.8(2) . . ?
O11 Cd3 O5 86.1(2) . . ?
O15 Cd3 O5 160.6(2) . . ?
O9 Cd3 O5 72.47(17) 7_566 . ?
O8 Cd3 O12 162.2(2) . 7_566 ?
O11 Cd3 O12 55.10(17) . 7_566 ?
O15 Cd3 O12 84.79(19) . 7_566 ?
O9 Cd3 O12 80.55(16) 7_566 7_566 ?
O5 Cd3 O12 90.37(16) . 7_566 ?
O8 Cd3 C32 134.2(2) . . ?
O11 Cd3 C32 27.1(2) . . ?
O15 Cd3 C32 97.0(2) . . ?
O9 Cd3 C32 106.0(2) 7_566 . ?
O5 Cd3 C32 87.2(2) . . ?
O12 Cd3 C32 28.00(19) 7_566 . ?
O8 Cd3 Cd2 82.28(17) . . ?
O11 Cd3 Cd2 127.43(18) . . ?
O15 Cd3 Cd2 122.48(15) . . ?
O9 Cd3 Cd2 42.84(12) 7_566 . ?
O5 Cd3 Cd2 41.85(12) . . ?
O12 Cd3 Cd2 107.83(12) 7_566 . ?
C32 Cd3 Cd2 120.44(17) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.341
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.151

# start Validation Reply Form
_vrf_PLAT222_UCY-3-benzene       
;
RESPONSE: This is caused by the disordered structure
of the compound. We have applied several restraints including
DFIX to fix the positions of the imine H atoms.
Although the disorder has been limited, it cannot be
completely eliminated.
;
_vrf_PLAT411_UCY-3-benzene       
;
RESPONSE: These H atoms belong to a disordered
benzene molecule and probably this causes these unusually
short H-H distances.
;
_vrf_PLAT220_UCY-3-benzene       
;
RESPONSE: This is due to the disorder of the atoms. We had applied
several restraints to limit it and we have managed to
reduce it significantly. However, the disorder could
not be eliminated completely.
;
_vrf_PLAT241_UCY-3-benzene       
;
RESPONSE: This is due to the disorder of the atom. We had
applied several restraints to limit it and we have managed
to reduce it significantly. However, the disorder could not
be eliminated completely.
;

# end Validation Reply Form

# Attachment 'UCY-3-toluene.cif'

data_UCY-3-toluene
_database_code_depnum_ccdc_archive 'CCDC 884943'
#TrackingRef 'UCY-3-toluene.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H34 Cd3 N5 O15, C7 H8, 8(H2 O)'
_chemical_formula_sum            'C48 H58 Cd3 N5 O23'
_chemical_formula_weight         1410.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   34.799(2)
_cell_length_b                   18.4666(11)
_cell_length_c                   23.031(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 118.787(10)
_cell_angle_gamma                90.0
_cell_volume                     12971(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7267
_cell_measurement_theta_min      3.9571
_cell_measurement_theta_max      66.9973

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5672
_exptl_absorpt_coefficient_mu    8.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24341
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.96
_diffrn_reflns_theta_max         66.99
_reflns_number_total             11504
_reflns_number_gt                9591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). <i>J. Appl. Cryst.</i> <b>27</b>, 435--436.

Farrugia, L. J. (1997). <i>ORTEP-3 for Windows</i>. <i>J.Appl. Cryst</i>.
<b>30</b>, 565.

Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837--838.

Oxford Diffraction (2008). <i>CrysAlis CCD and CrysAlis RED</i>. Oxford
Diffraction Ltd, Abingdon, Oxford, England.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. University of G\"ottingen, Germany.

Spek, A. L. (2008). <i>PLATON</i>. University of Utrecht, The Netherlands.
;

_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.
We have applied several restraints to limit the disorder of the
CIP ligands and solvent molecules.
;
_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^)+(0.1712P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11504
_refine_ls_number_parameters     658
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2207
_refine_ls_wR_factor_gt          0.2118
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_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 0.789832(11) 0.11058(2) 0.69427(2) 0.04269(17) Uani 1 1 d . . .
Cd2 Cd 0.676409(12) 0.05463(2) 0.53547(2) 0.04704(17) Uani 1 1 d . . .
Cd3 Cd 0.679179(12) 0.12196(2) 0.67781(2) 0.04670(17) Uani 1 1 d . . .
O1A O 0.85405(18) 0.1165(3) 0.8082(3) 0.0529(13) Uani 0.80 1 d PU . .
O1B O 0.8544(13) 0.158(2) 0.7599(18) 0.088(9) Uani 0.20 1 d PU . .
O2A O 0.86042(19) 0.1280(4) 0.7190(3) 0.0605(15) Uani 0.80 1 d PU . .
O2B O 0.8634(14) 0.064(2) 0.7156(19) 0.091(10) Uani 0.20 1 d PU . .
O3 O 0.71991(14) 0.0972(3) 0.4978(2) 0.0513(10) Uani 1 1 d . . .
O4 O 0.77523(15) 0.0591(2) 0.5943(2) 0.0516(10) Uani 1 1 d . . .
O5 O 0.68647(13) 0.1667(2) 0.5894(2) 0.0490(10) Uani 1 1 d . . .
O6 O 0.75518(13) 0.2088(2) 0.6281(2) 0.0470(9) Uani 1 1 d . . .
O7 O 0.60887(17) 0.1305(4) 0.6137(3) 0.0716(15) Uani 1 1 d . . .
O8 O 0.61825(14) 0.0439(3) 0.5565(3) 0.0618(13) Uani 1 1 d . . .
O9 O 0.71723(12) 0.0351(2) 0.6517(2) 0.0450(9) Uani 1 1 d . . .
O10 O 0.78295(14) -0.0075(2) 0.7211(2) 0.0544(11) Uani 1 1 d . . .
O11 O 0.69959(14) 0.2330(2) 0.7242(3) 0.0584(12) Uani 1 1 d . . .
O12 O 0.75667(14) 0.1607(2) 0.7524(2) 0.0489(10) Uani 1 1 d . . .
O13 O 0.62089(15) 0.0983(3) 0.4379(2) 0.0615(12) Uani 1 1 d DU . .
O14 O 0.6719(2) -0.0619(3) 0.5097(3) 0.0758(15) Uani 1 1 d DU . .
O15 O 0.68525(17) 0.0464(3) 0.7575(3) 0.0686(13) Uani 1 1 d DU . .
N1 N 1.08977(16) 0.1538(3) 0.9108(3) 0.0523(13) Uani 1 1 d . . .
N2 N 0.61227(16) -0.1700(3) 0.6196(3) 0.0562(14) Uani 1 1 d . . .
N3 N 0.5990(2) 0.1745(4) 0.3474(3) 0.0762(18) Uani 1 1 d DU . .
N4 N 0.6393(4) -0.1769(6) 0.4879(6) 0.120(3) Uani 1 1 d DU . .
N5 N 0.7341(2) -0.0391(4) 0.8330(4) 0.0777(18) Uani 1 1 d DU . .
C1 C 0.8768(2) 0.1234(4) 0.7786(5) 0.067(2) Uani 1 1 d . . .
C2 C 0.9260(2) 0.1313(4) 0.8218(4) 0.0612(18) Uani 1 1 d . . .
C3 C 0.9448(3) 0.1444(5) 0.8885(5) 0.073(2) Uani 1 1 d . . .
H3 H 0.9271 0.1484 0.9084 0.087 Uiso 1 1 calc R . .
C4 C 0.9904(3) 0.1520(5) 0.9273(4) 0.071(2) Uani 1 1 d . . .
H4 H 1.0031 0.1594 0.9729 0.085 Uiso 1 1 calc R . .
C5 C 1.0164(2) 0.1481(4) 0.8962(4) 0.0589(16) Uani 1 1 d . . .
C6 C 0.9971(2) 0.1308(5) 0.8290(4) 0.0633(18) Uani 1 1 d . . .
H6 H 1.0146 0.1236 0.8091 0.076 Uiso 1 1 calc R . .
C7 C 0.9523(2) 0.1244(5) 0.7921(4) 0.0632(18) Uani 1 1 d . . .
H7 H 0.9395 0.1153 0.7467 0.076 Uiso 1 1 calc R . .
C8 C 1.0642(2) 0.1567(4) 0.9370(4) 0.0590(17) Uani 1 1 d . . .
C9 C 0.76076(19) 0.0945(3) 0.5412(3) 0.0477(14) Uani 1 1 d . . .
C10 C 0.79099(18) 0.1375(3) 0.5257(3) 0.0412(12) Uani 1 1 d . . .
C11 C 0.77470(16) 0.1886(3) 0.4751(3) 0.0409(12) Uani 1 1 d . . .
H11 H 0.7446 0.1956 0.4501 0.049 Uiso 1 1 calc R . .
C12 C 0.80301(17) 0.2295(3) 0.4617(3) 0.0420(12) Uani 1 1 d . . .
C13 C 0.84831(19) 0.2182(3) 0.4983(3) 0.0448(12) Uani 1 1 d . . .
H13 H 0.8673 0.2453 0.4893 0.054 Uiso 1 1 calc R . .
C14 C 0.86470(18) 0.1668(3) 0.5479(3) 0.0466(13) Uani 1 1 d . . .
C15 C 0.83647(19) 0.1277(3) 0.5634(3) 0.0447(12) Uani 1 1 d . . .
H15 H 0.8478 0.0952 0.5987 0.054 Uiso 1 1 calc R . .
C16 C 0.71469(17) 0.2114(3) 0.5897(3) 0.0425(12) Uani 1 1 d . . .
C17 C 0.5946(2) 0.0912(4) 0.5631(4) 0.0594(17) Uani 1 1 d . . .
C18 C 0.5480(2) 0.1006(4) 0.5110(4) 0.0540(16) Uani 1 1 d . . .
C19 C 0.5278(3) 0.0512(5) 0.4621(5) 0.069(2) Uani 1 1 d . . .
H19 H 0.5436 0.0121 0.4589 0.083 Uiso 1 1 calc R . .
C20 C 0.4835(2) 0.0586(5) 0.4167(4) 0.067(2) Uani 1 1 d . . .
H20 H 0.4699 0.0245 0.3831 0.080 Uiso 1 1 calc R . .
C21 C 0.4596(2) 0.1158(4) 0.4209(4) 0.0590(18) Uani 1 1 d . . .
C22 C 0.4806(3) 0.1666(4) 0.4694(6) 0.084(3) Uani 1 1 d . . .
H22 H 0.4653 0.2064 0.4722 0.101 Uiso 1 1 calc R . .
C23 C 0.5241(3) 0.1588(5) 0.5136(6) 0.090(3) Uani 1 1 d . . .
H23 H 0.5379 0.1937 0.5463 0.108 Uiso 1 1 calc R . .
C24 C 0.5885(2) -0.1183(4) 0.6237(4) 0.0574(17) Uani 1 1 d . . .
C25 C 0.74322(19) -0.0169(3) 0.6862(3) 0.0479(14) Uani 1 1 d . . .
C26 C 0.72245(19) -0.0877(3) 0.6858(3) 0.0458(13) Uani 1 1 d . . .
C27 C 0.74938(17) -0.1478(3) 0.7164(3) 0.0434(12) Uani 1 1 d . . .
H27 H 0.7797 -0.1432 0.7371 0.052 Uiso 1 1 calc R . .
C28 C 0.73005(18) -0.2148(3) 0.7154(3) 0.0436(12) Uani 1 1 d . . .
C29 C 0.68462(19) -0.2226(3) 0.6839(3) 0.0466(13) Uani 1 1 d . . .
H29 H 0.6719 -0.2673 0.6827 0.056 Uiso 1 1 calc R . .
C30 C 0.65820(19) -0.1613(3) 0.6539(3) 0.0491(14) Uani 1 1 d . . .
C31 C 0.67749(19) -0.0951(3) 0.6551(3) 0.0486(14) Uani 1 1 d . . .
H31 H 0.6598 -0.0551 0.6349 0.058 Uiso 1 1 calc R . .
C32 C 0.74017(18) 0.2220(3) 0.7514(3) 0.0441(12) Uani 1 1 d . . .
C33 C 0.6311(2) 0.1404(4) 0.4057(3) 0.0645(17) Uani 1 1 d DU . .
C34 C 0.5527(3) 0.1653(7) 0.3250(6) 0.104(3) Uani 1 1 d DU . .
H34A H 0.5361 0.1929 0.2851 0.157 Uiso 1 1 calc R . .
H34B H 0.5461 0.1819 0.3587 0.157 Uiso 1 1 calc R . .
H34C H 0.5452 0.1150 0.3161 0.157 Uiso 1 1 calc R . .
C35 C 0.6129(4) 0.2250(6) 0.3131(5) 0.092(3) Uani 1 1 d DU . .
H35A H 0.5876 0.2443 0.2752 0.139 Uiso 1 1 calc R . .
H35B H 0.6312 0.2005 0.2987 0.139 Uiso 1 1 calc R . .
H35C H 0.6291 0.2638 0.3425 0.139 Uiso 1 1 calc R . .
C36 C 0.6379(3) -0.0989(6) 0.4927(7) 0.113(3) Uani 1 1 d DU . .
C37 C 0.5986(5) -0.2147(11) 0.4695(10) 0.154(5) Uani 1 1 d DU . .
H37A H 0.6029 -0.2658 0.4673 0.231 Uiso 1 1 calc R . .
H37B H 0.5764 -0.1979 0.4270 0.231 Uiso 1 1 calc R . .
H37C H 0.5894 -0.2056 0.5022 0.231 Uiso 1 1 calc R . .
C38 C 0.6828(5) -0.2080(12) 0.5132(10) 0.165(5) Uani 1 1 d DU . .
H38A H 0.7034 -0.1704 0.5190 0.248 Uiso 1 1 calc R . .
H38B H 0.6825 -0.2432 0.4823 0.248 Uiso 1 1 calc R . .
H38C H 0.6912 -0.2310 0.5551 0.248 Uiso 1 1 calc R . .
C39 C 0.7236(2) 0.0260(4) 0.7945(4) 0.075(2) Uani 1 1 d DU . .
C40 C 0.6990(3) -0.0817(6) 0.8317(6) 0.095(3) Uani 1 1 d DU . .
H40A H 0.7110 -0.1228 0.8604 0.143 Uiso 1 1 calc R . .
H40B H 0.6801 -0.0980 0.7872 0.143 Uiso 1 1 calc R . .
H40C H 0.6824 -0.0527 0.8465 0.143 Uiso 1 1 calc R . .
C41 C 0.7802(3) -0.0581(6) 0.8708(5) 0.088(3) Uani 1 1 d DU . .
H41A H 0.7833 -0.1019 0.8952 0.132 Uiso 1 1 calc R . .
H41B H 0.7959 -0.0197 0.9012 0.132 Uiso 1 1 calc R . .
H41C H 0.7920 -0.0653 0.8411 0.132 Uiso 1 1 calc R . .
C42 C 0.9513(5) 0.9410(8) 0.9052(6) 0.131(4) Uani 1 1 d DU . .
H42 H 0.9412 0.9851 0.9124 0.157 Uiso 1 1 calc R . .
C43 C 0.9948(5) 0.9369(9) 0.9193(6) 0.143(4) Uani 1 1 d DU . .
H43 H 1.0133 0.9769 0.9353 0.171 Uiso 1 1 calc R . .
C44 C 1.0101(6) 0.8712(8) 0.9087(6) 0.139(4) Uani 1 1 d DU . .
H44 H 1.0389 0.8652 0.9173 0.167 Uiso 1 1 calc R . .
C45 C 0.9797(5) 0.8151(10) 0.8846(6) 0.144(4) Uani 1 1 d DU . .
H45 H 0.9897 0.7711 0.8773 0.173 Uiso 1 1 calc R . .
C46 C 0.9361(5) 0.8178(8) 0.8703(6) 0.127(4) Uani 1 1 d DU . .
H46 H 0.9176 0.7779 0.8543 0.152 Uiso 1 1 calc R . .
C47 C 0.9218(5) 0.8839(7) 0.8812(6) 0.124(4) Uani 1 1 d DU . .
C48 C 0.8752(5) 0.8897(11) 0.8672(9) 0.144(5) Uani 1 1 d DU . .
H48A H 0.8696 0.9380 0.8767 0.217 Uiso 1 1 calc R . .
H48B H 0.8701 0.8560 0.8946 0.217 Uiso 1 1 calc R . .
H48C H 0.8559 0.8789 0.8213 0.217 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0157(2) 0.0286(2) 0.0625(3) 0.00391(15) 0.00175(18) -0.00157(12)
Cd2 0.0222(2) 0.0329(3) 0.0657(3) 0.00248(16) 0.00490(19) -0.00449(14)
Cd3 0.0216(2) 0.0315(2) 0.0672(3) -0.00120(16) 0.00561(19) -0.00485(13)
O1A 0.028(2) 0.051(3) 0.074(3) -0.011(2) 0.020(2) -0.006(2)
O1B 0.082(10) 0.086(10) 0.088(10) -0.003(5) 0.037(6) 0.000(5)
O2A 0.030(2) 0.069(3) 0.069(3) 0.005(3) 0.013(2) -0.008(2)
O2B 0.089(11) 0.093(11) 0.092(10) -0.002(5) 0.043(6) 0.001(5)
O3 0.023(2) 0.047(2) 0.069(3) 0.001(2) 0.0095(18) -0.0063(17)
O4 0.041(2) 0.036(2) 0.068(3) 0.0065(19) 0.018(2) -0.0011(17)
O5 0.0215(18) 0.0325(19) 0.066(2) 0.0071(18) -0.0002(16) -0.0014(15)
O6 0.0221(18) 0.034(2) 0.063(2) 0.0053(17) 0.0029(16) -0.0004(15)
O7 0.031(2) 0.082(4) 0.083(3) 0.000(3) 0.013(2) -0.001(2)
O8 0.024(2) 0.055(3) 0.092(3) 0.023(3) 0.017(2) 0.0067(19)
O9 0.0211(17) 0.0266(18) 0.070(2) 0.0033(17) 0.0080(16) 0.0017(14)
O10 0.024(2) 0.032(2) 0.079(3) 0.0083(19) 0.0028(18) -0.0047(16)
O11 0.028(2) 0.036(2) 0.087(3) -0.011(2) 0.008(2) -0.0044(17)
O12 0.031(2) 0.032(2) 0.063(2) -0.0027(17) 0.0058(17) -0.0026(16)
O13 0.033(2) 0.058(3) 0.069(2) 0.005(2) 0.0054(18) -0.0008(19)
O14 0.079(3) 0.051(3) 0.083(3) -0.007(2) 0.028(3) -0.006(2)
O15 0.061(3) 0.061(3) 0.077(3) 0.005(2) 0.028(2) -0.006(2)
N1 0.021(2) 0.049(3) 0.067(3) -0.005(2) 0.006(2) -0.005(2)
N2 0.019(2) 0.032(3) 0.087(4) 0.010(2) 0.002(2) -0.0040(19)
N3 0.066(3) 0.065(3) 0.071(3) 0.012(3) 0.012(3) 0.009(3)
N4 0.127(5) 0.110(5) 0.123(5) -0.006(4) 0.058(4) -0.019(4)
N5 0.077(4) 0.069(3) 0.082(3) 0.008(3) 0.034(3) -0.003(3)
C1 0.032(4) 0.036(3) 0.099(6) 0.003(3) 0.002(4) -0.003(3)
C2 0.029(3) 0.044(3) 0.093(5) -0.005(3) 0.015(3) -0.003(3)
C3 0.036(4) 0.075(5) 0.094(5) -0.022(4) 0.021(4) -0.012(4)
C4 0.045(4) 0.084(6) 0.075(4) -0.014(4) 0.022(3) -0.015(4)
C5 0.031(3) 0.053(4) 0.074(4) -0.013(3) 0.011(3) -0.004(3)
C6 0.029(3) 0.078(5) 0.071(4) -0.005(4) 0.015(3) -0.009(3)
C7 0.028(3) 0.074(5) 0.066(4) -0.001(3) 0.006(3) -0.011(3)
C8 0.029(3) 0.057(4) 0.073(4) -0.014(3) 0.009(3) -0.004(3)
C9 0.023(3) 0.033(3) 0.070(4) -0.002(3) 0.009(2) 0.000(2)
C10 0.024(3) 0.029(3) 0.056(3) 0.000(2) 0.008(2) 0.002(2)
C11 0.015(2) 0.026(2) 0.059(3) -0.005(2) 0.000(2) -0.0006(19)
C12 0.021(2) 0.025(2) 0.060(3) -0.003(2) 0.003(2) -0.0027(19)
C13 0.026(3) 0.035(3) 0.062(3) -0.001(2) 0.012(2) -0.001(2)
C14 0.018(3) 0.037(3) 0.064(3) 0.003(3) 0.003(2) 0.004(2)
C15 0.026(3) 0.035(3) 0.057(3) 0.003(2) 0.007(2) 0.003(2)
C16 0.018(2) 0.030(3) 0.062(3) 0.000(2) 0.006(2) 0.003(2)
C17 0.025(3) 0.058(4) 0.075(4) 0.014(4) 0.007(3) -0.001(3)
C18 0.020(3) 0.047(3) 0.076(4) 0.012(3) 0.009(3) 0.001(2)
C19 0.037(4) 0.068(5) 0.090(5) 0.011(4) 0.021(4) 0.014(3)
C20 0.028(3) 0.077(5) 0.077(4) -0.011(4) 0.010(3) 0.004(3)
C21 0.021(3) 0.041(3) 0.090(5) 0.010(3) 0.006(3) -0.002(2)
C22 0.034(4) 0.042(4) 0.139(8) -0.014(4) 0.010(4) 0.007(3)
C23 0.035(4) 0.062(5) 0.123(7) -0.031(5) -0.002(4) -0.009(4)
C24 0.024(3) 0.047(4) 0.081(4) 0.012(3) 0.009(3) 0.000(2)
C25 0.024(3) 0.033(3) 0.065(3) 0.006(2) 0.003(2) -0.003(2)
C26 0.022(3) 0.030(3) 0.064(3) 0.003(2) 0.003(2) 0.000(2)
C27 0.016(2) 0.032(3) 0.062(3) 0.004(2) 0.002(2) 0.000(2)
C28 0.022(3) 0.029(3) 0.060(3) 0.003(2) 0.004(2) 0.003(2)
C29 0.024(3) 0.032(3) 0.065(3) 0.000(2) 0.007(2) 0.000(2)
C30 0.025(3) 0.035(3) 0.065(3) 0.008(3) 0.004(2) -0.002(2)
C31 0.021(3) 0.034(3) 0.065(3) 0.004(3) 0.000(2) 0.002(2)
C32 0.025(3) 0.032(3) 0.062(3) -0.003(2) 0.011(2) -0.002(2)
C33 0.055(3) 0.055(3) 0.069(3) -0.002(3) 0.018(3) 0.003(3)
C34 0.084(4) 0.098(5) 0.107(5) 0.008(4) 0.026(4) 0.001(4)
C35 0.097(5) 0.086(5) 0.085(4) 0.007(3) 0.036(4) 0.006(4)
C36 0.108(5) 0.112(5) 0.118(5) -0.007(4) 0.054(4) -0.015(4)
C37 0.155(6) 0.145(7) 0.156(7) 0.000(5) 0.071(5) -0.025(5)
C38 0.165(6) 0.156(7) 0.171(7) 0.001(5) 0.078(5) 0.011(5)
C39 0.071(4) 0.069(4) 0.076(4) 0.005(3) 0.029(3) -0.003(3)
C40 0.093(4) 0.087(5) 0.097(4) 0.012(4) 0.039(4) -0.012(4)
C41 0.087(4) 0.083(5) 0.086(4) 0.010(3) 0.035(3) 0.004(3)
C42 0.136(5) 0.123(6) 0.129(6) 0.001(4) 0.059(4) -0.002(4)
C43 0.143(6) 0.141(6) 0.146(6) 0.004(4) 0.071(5) 0.000(4)
C44 0.142(6) 0.136(6) 0.142(6) 0.001(4) 0.070(5) -0.003(4)
C45 0.142(6) 0.143(6) 0.147(6) -0.001(5) 0.070(5) 0.000(4)
C46 0.129(5) 0.120(5) 0.125(6) 0.002(4) 0.055(4) 0.002(4)
C47 0.129(5) 0.122(6) 0.118(6) 0.005(4) 0.056(4) 0.000(4)
C48 0.136(6) 0.151(7) 0.146(7) 0.000(5) 0.068(5) 0.006(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1B 2.19(4) . ?
Cd1 O2A 2.261(6) . ?
Cd1 O6 2.300(4) . ?
Cd1 O4 2.306(5) . ?
Cd1 O10 2.309(4) . ?
Cd1 O12 2.334(5) . ?
Cd1 O1A 2.495(6) . ?
Cd1 O2B 2.52(4) . ?
Cd1 O9 2.627(4) . ?
Cd1 C1 2.706(7) . ?
Cd2 O3 2.217(5) . ?
Cd2 O14 2.218(6) . ?
Cd2 O13 2.288(5) . ?
Cd2 O8 2.303(5) . ?
Cd2 O5 2.350(5) . ?
Cd2 O9 2.373(4) . ?
Cd2 Cd3 3.4568(10) . ?
Cd3 O7 2.170(5) . ?
Cd3 O15 2.231(6) . ?
Cd3 O11 2.262(5) . ?
Cd3 O5 2.318(5) . ?
Cd3 O9 2.334(4) . ?
Cd3 O12 2.503(4) . ?
Cd3 C32 2.706(6) . ?
O1A C1 1.273(12) . ?
O1A O1B 1.35(4) . ?
O1B C1 0.93(4) . ?
O1B O2A 1.19(4) . ?
O2A O2B 1.20(4) . ?
O2A C1 1.207(12) . ?
O2B C1 1.70(4) . ?
O3 C9 1.285(8) . ?
O4 C9 1.257(8) . ?
O5 C16 1.280(7) . ?
O6 C16 1.252(7) . ?
O7 C17 1.254(10) . ?
O8 C17 1.256(10) . ?
O9 C25 1.295(7) . ?
O10 C25 1.231(7) . ?
O11 C32 1.254(7) . ?
O12 C32 1.266(8) . ?
O13 C33 1.237(5) . ?
O14 C36 1.255(5) . ?
O15 C39 1.246(5) . ?
N1 C8 1.295(10) . ?
N1 C14 1.421(7) 2_756 ?
N2 C24 1.294(10) . ?
N2 C30 1.410(8) . ?
N3 C33 1.414(5) . ?
N3 C34 1.445(5) . ?
N3 C35 1.445(5) . ?
N4 C37 1.447(5) . ?
N4 C36 1.449(5) . ?
N4 C38 1.453(5) . ?
N5 C39 1.431(5) . ?
N5 C40 1.442(5) . ?
N5 C41 1.452(5) . ?
C1 C2 1.515(9) . ?
C2 C3 1.366(13) . ?
C2 C7 1.387(12) . ?
C3 C4 1.404(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(11) . ?
C5 C8 1.471(9) . ?
C6 C7 1.377(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.490(9) . ?
C10 C11 1.389(8) . ?
C10 C15 1.402(8) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(8) . ?
C12 C16 1.505(8) 7_656 ?
C13 C14 1.378(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(9) . ?
C14 N1 1.421(7) 2_756 ?
C15 H15 0.9300 . ?
C16 C12 1.506(8) 7_656 ?
C17 C18 1.491(8) . ?
C18 C19 1.353(12) . ?
C18 C23 1.377(12) . ?
C19 C20 1.391(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(12) . ?
C21 C24 1.484(8) 5_656 ?
C22 C23 1.363(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C21 1.485(8) 5_656 ?
C25 C26 1.492(8) . ?
C26 C31 1.378(8) . ?
C26 C27 1.403(8) . ?
C27 C28 1.404(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(8) . ?
C28 C32 1.502(8) 4_646 ?
C29 C30 1.412(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(9) . ?
C31 H31 0.9300 . ?
C32 C28 1.502(8) 4_656 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C47 1.388(5) . ?
C42 C43 1.391(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.496(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O1B Cd1 O2A 30.9(10) . . ?
O1B Cd1 O6 100.4(11) . . ?
O2A Cd1 O6 102.3(2) . . ?
O1B Cd1 O4 120.7(10) . . ?
O2A Cd1 O4 90.1(2) . . ?
O6 Cd1 O4 82.66(16) . . ?
O1B Cd1 O10 113.1(11) . . ?
O2A Cd1 O10 107.9(2) . . ?
O6 Cd1 O10 146.33(14) . . ?
O4 Cd1 O10 82.82(17) . . ?
O1B Cd1 O12 94.2(10) . . ?
O2A Cd1 O12 125.1(2) . . ?
O6 Cd1 O12 79.63(16) . . ?
O4 Cd1 O12 143.18(15) . . ?
O10 Cd1 O12 94.49(18) . . ?
O1B Cd1 O1A 32.6(10) . . ?
O2A Cd1 O1A 54.1(2) . . ?
O6 Cd1 O1A 125.39(17) . . ?
O4 Cd1 O1A 136.05(17) . . ?
O10 Cd1 O1A 85.21(18) . . ?
O12 Cd1 O1A 79.75(17) . . ?
O1B Cd1 O2B 52.7(14) . . ?
O2A Cd1 O2B 28.5(9) . . ?
O6 Cd1 O2B 124.1(9) . . ?
O4 Cd1 O2B 76.6(9) . . ?
O10 Cd1 O2B 81.3(10) . . ?
O12 Cd1 O2B 139.5(9) . . ?
O1A Cd1 O2B 59.8(9) . . ?
O1B Cd1 O9 161.5(10) . . ?
O2A Cd1 O9 154.5(2) . . ?
O6 Cd1 O9 93.93(13) . . ?
O4 Cd1 O9 72.46(15) . . ?
O10 Cd1 O9 52.67(13) . . ?
O12 Cd1 O9 76.84(14) . . ?
O1A Cd1 O9 128.95(17) . . ?
O2B Cd1 O9 126.5(10) . . ?
O1B Cd1 C1 18.4(11) . . ?
O2A Cd1 C1 26.2(3) . . ?
O6 Cd1 C1 117.00(19) . . ?
O4 Cd1 C1 112.6(3) . . ?
O10 Cd1 C1 96.62(19) . . ?
O12 Cd1 C1 104.2(2) . . ?
O1A Cd1 C1 28.0(3) . . ?
O2B Cd1 C1 37.7(9) . . ?
O9 Cd1 C1 148.90(19) . . ?
O3 Cd2 O14 102.3(2) . . ?
O3 Cd2 O13 84.58(17) . . ?
O14 Cd2 O13 99.4(2) . . ?
O3 Cd2 O8 161.00(17) . . ?
O14 Cd2 O8 90.9(2) . . ?
O13 Cd2 O8 79.83(18) . . ?
O3 Cd2 O5 86.38(17) . . ?
O14 Cd2 O5 165.7(2) . . ?
O13 Cd2 O5 92.71(17) . . ?
O8 Cd2 O5 83.58(18) . . ?
O3 Cd2 O9 110.02(15) . . ?
O14 Cd2 O9 94.6(2) . . ?
O13 Cd2 O9 157.19(18) . . ?
O8 Cd2 O9 81.99(17) . . ?
O5 Cd2 O9 71.59(14) . . ?
O3 Cd2 Cd3 121.88(12) . . ?
O14 Cd2 Cd3 124.60(18) . . ?
O13 Cd2 Cd3 115.22(15) . . ?
O8 Cd2 Cd3 57.30(15) . . ?
O5 Cd2 Cd3 41.87(12) . . ?
O9 Cd2 Cd3 42.31(10) . . ?
O7 Cd3 O15 103.5(2) . . ?
O7 Cd3 O11 104.5(2) . . ?
O15 Cd3 O11 107.2(2) . . ?
O7 Cd3 O5 86.6(2) . . ?
O15 Cd3 O5 159.38(19) . . ?
O11 Cd3 O5 87.04(18) . . ?
O7 Cd3 O9 117.9(2) . . ?
O15 Cd3 O9 86.51(19) . . ?
O11 Cd3 O9 131.01(15) . . ?
O5 Cd3 O9 72.87(15) . . ?
O7 Cd3 O12 159.1(2) . . ?
O15 Cd3 O12 88.35(18) . . ?
O11 Cd3 O12 55.12(15) . . ?
O5 Cd3 O12 87.85(15) . . ?
O9 Cd3 O12 79.37(14) . . ?
O7 Cd3 C32 131.5(2) . . ?
O15 Cd3 C32 100.2(2) . . ?
O11 Cd3 C32 27.43(17) . . ?
O5 Cd3 C32 85.48(17) . . ?
O9 Cd3 C32 105.04(16) . . ?
O12 Cd3 C32 27.78(17) . . ?
O7 Cd3 Cd2 82.79(18) . . ?
O15 Cd3 Cd2 120.02(16) . . ?
O11 Cd3 Cd2 129.18(15) . . ?
O5 Cd3 Cd2 42.58(11) . . ?
O9 Cd3 Cd2 43.20(11) . . ?
O12 Cd3 Cd2 106.33(11) . . ?
C32 Cd3 Cd2 119.60(14) . . ?
C1 O1A O1B 41.5(18) . . ?
C1 O1A Cd1 85.3(5) . . ?
O1B O1A Cd1 61.3(17) . . ?
C1 O1B O2A 68(3) . . ?
C1 O1B O1A 65(3) . . ?
O2A O1B O1A 118(3) . . ?
C1 O1B Cd1 114(3) . . ?
O2A O1B Cd1 77.7(19) . . ?
O1A O1B Cd1 86(2) . . ?
O2B O2A O1B 124(3) . . ?
O2B O2A C1 89.7(19) . . ?
O1B O2A C1 46(2) . . ?
O2B O2A Cd1 88(2) . . ?
O1B O2A Cd1 71(2) . . ?
C1 O2A Cd1 98.0(5) . . ?
O2A O2B C1 45.3(14) . . ?
O2A O2B Cd1 63.8(18) . . ?
C1 O2B Cd1 77.2(15) . . ?
C9 O3 Cd2 113.0(4) . . ?
C9 O4 Cd1 123.1(4) . . ?
C16 O5 Cd3 129.1(4) . . ?
C16 O5 Cd2 119.4(4) . . ?
Cd3 O5 Cd2 95.55(15) . . ?
C16 O6 Cd1 123.4(4) . . ?
C17 O7 Cd3 113.6(5) . . ?
C17 O8 Cd2 131.0(5) . . ?
C25 O9 Cd3 131.9(4) . . ?
C25 O9 Cd2 131.7(4) . . ?
Cd3 O9 Cd2 94.49(14) . . ?
C25 O9 Cd1 84.4(3) . . ?
Cd3 O9 Cd1 95.82(14) . . ?
Cd2 O9 Cd1 106.58(16) . . ?
C25 O10 Cd1 100.8(4) . . ?
C32 O11 Cd3 96.4(4) . . ?
C32 O12 Cd1 133.6(4) . . ?
C32 O12 Cd3 85.1(3) . . ?
Cd1 O12 Cd3 99.25(16) . . ?
C33 O13 Cd2 117.2(4) . . ?
C36 O14 Cd2 123.1(7) . . ?
C39 O15 Cd3 113.4(5) . . ?
C8 N1 C14 118.4(6) . 2_756 ?
C24 N2 C30 117.8(6) . . ?
C33 N3 C34 121.4(7) . . ?
C33 N3 C35 119.2(7) . . ?
C34 N3 C35 119.2(8) . . ?
C37 N4 C36 116.0(12) . . ?
C37 N4 C38 127.6(15) . . ?
C36 N4 C38 115.4(13) . . ?
C39 N5 C40 118.9(8) . . ?
C39 N5 C41 117.0(7) . . ?
C40 N5 C41 124.1(8) . . ?
O1B C1 O2A 66(2) . . ?
O1B C1 O1A 73(3) . . ?
O2A C1 O1A 122.4(7) . . ?
O1B C1 C2 132(3) . . ?
O2A C1 C2 120.4(9) . . ?
O1A C1 C2 117.0(8) . . ?
O1B C1 O2B 103(3) . . ?
O2A C1 O2B 45.0(14) . . ?
O1A C1 O2B 113.7(15) . . ?
C2 C1 O2B 112.5(15) . . ?
O1B C1 Cd1 48(3) . . ?
O2A C1 Cd1 55.8(4) . . ?
O1A C1 Cd1 66.7(4) . . ?
C2 C1 Cd1 176.2(7) . . ?
O2B C1 Cd1 65.1(14) . . ?
C3 C2 C7 119.6(7) . . ?
C3 C2 C1 122.3(8) . . ?
C7 C2 C1 118.1(8) . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 C8 121.7(7) . . ?
C4 C5 C8 118.5(7) . . ?
C7 C6 C5 120.1(8) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.6(8) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N1 C8 C5 121.1(7) . . ?
O4 C9 O3 123.3(6) . . ?
O4 C9 C10 120.7(5) . . ?
O3 C9 C10 116.0(6) . . ?
C11 C10 C15 119.3(5) . . ?
C11 C10 C9 120.7(5) . . ?
C15 C10 C9 119.9(5) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 C16 120.2(5) . 7_656 ?
C13 C12 C16 119.8(5) . 7_656 ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 N1 123.6(6) . 2_756 ?
C15 C14 N1 115.9(6) . 2_756 ?
C14 C15 C10 119.9(6) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
O6 C16 O5 125.3(5) . . ?
O6 C16 C12 118.5(5) . 7_656 ?
O5 C16 C12 116.1(5) . 7_656 ?
O7 C17 O8 121.6(6) . . ?
O7 C17 C18 117.9(7) . . ?
O8 C17 C18 120.4(7) . . ?
C19 C18 C23 118.7(6) . . ?
C19 C18 C17 121.1(7) . . ?
C23 C18 C17 120.2(7) . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 C24 121.5(7) . 5_656 ?
C20 C21 C24 119.7(7) . 5_656 ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 121.7(8) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
N2 C24 C21 121.4(7) . 5_656 ?
O10 C25 O9 121.8(6) . . ?
O10 C25 C26 121.1(5) . . ?
O9 C25 C26 116.9(5) . . ?
C31 C26 C27 119.8(5) . . ?
C31 C26 C25 121.1(5) . . ?
C27 C26 C25 119.1(5) . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 C32 121.1(5) . 4_646 ?
C27 C28 C32 118.0(5) . 4_646 ?
C28 C29 C30 118.7(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 N2 121.3(5) . . ?
C31 C30 C29 120.2(5) . . ?
N2 C30 C29 118.5(5) . . ?
C26 C31 C30 121.0(6) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
O11 C32 O12 123.0(5) . . ?
O11 C32 C28 117.6(5) . 4_656 ?
O12 C32 C28 119.4(5) . 4_656 ?
O11 C32 Cd3 56.2(3) . . ?
O12 C32 Cd3 67.2(3) . . ?
C28 C32 Cd3 171.7(4) 4_656 . ?
O13 C33 N3 121.7(6) . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 N4 120.2(10) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 N5 123.2(7) . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 124.4(17) . . ?
C47 C42 H42 117.8 . . ?
C43 C42 H42 117.8 . . ?
C42 C43 C44 118.1(18) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C45 C44 C43 116.1(19) . . ?
C45 C44 H44 121.9 . . ?
C43 C44 H44 121.9 . . ?
C44 C45 C46 126.8(19) . . ?
C44 C45 H45 116.6 . . ?
C46 C45 H45 116.6 . . ?
C47 C46 C45 115.8(16) . . ?
C47 C46 H46 122.1 . . ?
C45 C46 H46 122.1 . . ?
C46 C47 C42 118.7(15) . . ?
C46 C47 C48 118.0(13) . . ?
C42 C47 C48 123.2(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.742
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.180

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 -0.007 0.250 0.243 1939 332 ' '
2 -0.004 -0.250 0.746 1939 332 ' '

# start Validation Reply Form

_vrf_CHEMW03_UCY-3-toluene       
;
RESPONSE: The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT043_UCY-3-toluene       
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT094_UCY-3-toluene       
;
RESPONSE:We have measured several crystals with either Mo
or Cu X-ray source.
In all cases the structure had similar residual electron density.
We had also tried twinning refinement, but we were unable to resolve
this problem.
;
_vrf_DIFMX01_UCY-3-toluene       
;
RESPONSE:We have measured several crystals with either Mo
or Cu X-ray source.
In all cases the structure had similar residual electron density.
We had also tried twinning refinement, but we were unable to resolve
this problem.
;
_vrf_DIFMX02_UCY-3-toluene       
;
RESPONSE:We have measured several crystals with either Mo
or Cu X-ray source.
In all cases the structure had similar residual electron density.
We had also tried twinning refinement, but we were unable to resolve
this problem.
;
_vrf_PLAT042_UCY-3-toluene       
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT068_shelxl              
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT041_UCY-3-toluene       
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;
_vrf_FORMU01_UCY-3-toluene       
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;
_vrf_CELLZ01_UCY-3-toluene       
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the imine H atoms that could not be located
and the contribution of disordered solvents (8 H2O),
which were removed by SQUEEZE.
;

# end Validation Reply Form

# Attachment 'UCY-3.cif'

data_UCY-3
_database_code_depnum_ccdc_archive 'CCDC 884944'
#TrackingRef 'UCY-3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H34 Cd3 N5 O15, C3 H6 N O, 10(H2 O)'
_chemical_formula_sum            'C44 H60 Cd3 N6 O26'
_chemical_formula_weight         1426.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'C 2/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                   34.0339(10)
_cell_length_b                   18.7606(4)
_cell_length_c                   22.3666(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.429(4)
_cell_angle_gamma                90.00
_cell_volume                     12788.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6470
_cell_measurement_theta_min      3.0450
_cell_measurement_theta_max      24.9982

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5744
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28140
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11248
_reflns_number_gt                7084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). <i>J. Appl. Cryst.</i> <b>27</b>, 435--436.

Farrugia, L. J. (1997). <i>ORTEP-3 for Windows</i>. <i>J.Appl. Cryst</i>.
<b>30</b>, 565.

Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837--838.

Oxford Diffraction (2008). <i>CrysAlis CCD and CrysAlis RED</i>. Oxford
Diffraction Ltd, Abingdon, Oxford, England.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. University of G\"ottingen, Germany.

Spek, A. L. (2008). <i>PLATON</i>. University of Utrecht, The Netherlands.
;

_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.
We have applied several restraints to limit the disorder of the
CIP ligands and solvent molecules as well as to fix the position
of imine H atoms.
;

_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^)+(0.0916P)^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         11248
_refine_ls_number_parameters     682
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.971
_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 0.287696(15) 0.12421(3) 0.70115(3) 0.03657(17) Uani 1 1 d . . .
Cd2 Cd 0.175216(17) 0.06246(3) 0.54820(3) 0.04184(18) Uani 1 1 d . . .
Cd3 Cd 0.175462(16) 0.14297(3) 0.68842(3) 0.04036(18) Uani 1 1 d . . .
O1 O 0.3570(3) 0.1433(6) 0.7207(5) 0.073(3) Uani 0.70 1 d P . .
O1A O 0.3650(6) 0.0703(10) 0.7371(10) 0.061(5) Uani 0.30 1 d P . .
O2 O 0.3503(2) 0.1321(4) 0.8122(4) 0.057(2) Uani 0.70 1 d P . .
O2A O 0.3540(6) 0.1756(10) 0.7595(11) 0.044(5) Uani 0.30 1 d PU . .
O3 O 0.22049(15) 0.0979(3) 0.5063(2) 0.0472(13) Uani 1 1 d . . .
O4 O 0.27521(16) 0.0638(2) 0.6032(3) 0.0446(13) Uani 1 1 d . . .
O5 O 0.18497(14) 0.1768(2) 0.5949(2) 0.0381(11) Uani 1 1 d . . .
O6 O 0.25387(14) 0.2167(2) 0.6290(2) 0.0374(11) Uani 1 1 d . . .
O7 O 0.1186(2) 0.0609(4) 0.5760(4) 0.105(3) Uani 1 1 d . . .
O8 O 0.1052(2) 0.1583(5) 0.6254(4) 0.101(3) Uani 1 1 d . . .
O9 O 0.21515(14) 0.0511(2) 0.6649(2) 0.0375(12) Uani 1 1 d . . .
O10 O 0.27985(14) 0.0134(2) 0.7396(2) 0.0436(13) Uani 1 1 d . . .
O11 O 0.19772(16) 0.2543(3) 0.7251(3) 0.0503(14) Uani 1 1 d . . .
O12 O 0.25361(15) 0.1803(2) 0.7586(2) 0.0404(12) Uani 1 1 d . . .
O13 O 0.12101(17) 0.1007(3) 0.4483(3) 0.0592(15) Uani 1 1 d . . .
O14 O 0.1697(3) -0.0523(3) 0.5203(4) 0.095(2) Uani 1 1 d D . .
O15 O 0.1819(2) 0.0716(4) 0.7709(3) 0.090(2) Uani 1 1 d . . .
O16 O 0.4529(7) 0.8310(11) 0.8792(12) 0.284(10) Uani 1 1 d DU . .
N1 N 0.4111(2) 0.1556(4) 0.5905(3) 0.0565(19) Uani 1 1 d . . .
N2 N 0.11289(18) -0.1585(3) 0.6215(3) 0.0512(18) Uani 1 1 d . . .
N3 N 0.1009(3) 0.1642(4) 0.3516(3) 0.073(2) Uani 1 1 d U . .
N4 N 0.1885(7) -0.1771(12) 0.5297(11) 0.252(7) Uani 1 1 d DU . .
N5 N 0.2268(5) 0.0081(7) 0.8598(7) 0.144(4) Uani 1 1 d U . .
N6 N 0.4040(5) 0.9002(8) 0.8854(8) 0.171(5) Uani 1 1 d DU . .
C1 C 0.3745(3) 0.1348(5) 0.7755(7) 0.080(4) Uani 1 1 d . A .
C3 C 0.4491(4) 0.1377(6) 0.7895(6) 0.053(3) Uani 0.70 1 d PU A 1
H3 H 0.4373 0.1301 0.7437 0.064 Uiso 0.70 1 calc PR A 1
C3A C 0.4568(8) 0.0824(14) 0.8023(11) 0.038(6) Uani 0.30 1 d PU A 2
H3A H 0.4469 0.0414 0.7765 0.045 Uiso 0.30 1 calc PR A 2
C2 C 0.4239(3) 0.1406(5) 0.8156(5) 0.072(3) Uani 1 1 d . . .
C4 C 0.4946(4) 0.1453(7) 0.8257(7) 0.040(3) Uani 0.60 1 d PU A 1
H4 H 0.5116 0.1412 0.8028 0.047 Uiso 0.60 1 calc PR A 1
C4A C 0.5042(8) 0.1048(14) 0.8374(12) 0.069(7) Uani 0.40 1 d PU A 2
H4A H 0.5255 0.0861 0.8264 0.083 Uiso 0.40 1 calc PR A 2
C5 C 0.5144(3) 0.1577(5) 0.8894(6) 0.080(3) Uani 1 1 d . . .
C6 C 0.4867(3) 0.1595(6) 0.9257(6) 0.051(3) Uani 0.70 1 d P A 1
H6 H 0.4997 0.1638 0.9720 0.061 Uiso 0.70 1 calc PR A 1
C6A C 0.4889(9) 0.2152(18) 0.8730(16) 0.080(11) Uani 0.30 1 d P A 2
H6A H 0.4996 0.2612 0.8851 0.097 Uiso 0.30 1 calc PR A 2
C8 C 0.4378(3) 0.1680(7) 0.5726(7) 0.109(5) Uani 1 1 d D . .
C7 C 0.4416(4) 0.1547(6) 0.8903(6) 0.054(3) Uani 0.70 1 d P A 1
H7 H 0.4232 0.1598 0.9107 0.064 Uiso 0.70 1 calc PR A 1
C7A C 0.4436(9) 0.1991(16) 0.8352(14) 0.057(7) Uani 0.30 1 d PU A 2
H7A H 0.4253 0.2388 0.8229 0.069 Uiso 0.30 1 calc PR A 2
C9 C 0.2605(2) 0.0970(4) 0.5479(4) 0.0407(18) Uani 1 1 d . . .
C10 C 0.2913(2) 0.1371(4) 0.5297(3) 0.0367(17) Uani 1 1 d . . .
C11 C 0.2749(2) 0.1848(3) 0.4768(3) 0.0333(16) Uani 1 1 d . . .
H11 H 0.2448 0.1899 0.4515 0.040 Uiso 1 1 calc R . .
C12 C 0.3038(2) 0.2253(3) 0.4614(3) 0.0348(17) Uani 1 1 d . . .
C13 C 0.3493(2) 0.2158(4) 0.4982(3) 0.0422(18) Uani 1 1 d . . .
H13 H 0.3685 0.2418 0.4874 0.051 Uiso 1 1 calc R . .
C14 C 0.3659(2) 0.1665(4) 0.5519(3) 0.0370(17) Uani 1 1 d . . .
C15 C 0.3369(2) 0.1294(4) 0.5675(4) 0.0402(18) Uani 1 1 d . . .
H15 H 0.3477 0.0985 0.6039 0.048 Uiso 1 1 calc R . .
C16 C 0.2135(2) 0.2194(4) 0.5918(3) 0.0369(17) Uani 1 1 d . . .
C17 C 0.0945(3) 0.1106(7) 0.5811(6) 0.077(3) Uani 1 1 d . . .
C18 C 0.0475(3) 0.1125(6) 0.5267(5) 0.075(3) Uani 1 1 d . . .
C19 C 0.0329(3) 0.0650(6) 0.4759(6) 0.080(3) Uani 1 1 d . . .
H19 H 0.0524 0.0311 0.4745 0.096 Uiso 1 1 calc R . .
C20 C -0.0109(3) 0.0644(5) 0.4244(5) 0.072(3) Uani 1 1 d . . .
H20 H -0.0200 0.0312 0.3900 0.086 Uiso 1 1 calc R . .
C21 C -0.0394(2) 0.1151(4) 0.4275(4) 0.054(2) Uani 1 1 d . . .
C22 C -0.0241(3) 0.1628(5) 0.4790(5) 0.084(3) Uani 1 1 d . . .
H22 H -0.0433 0.1964 0.4818 0.101 Uiso 1 1 calc R . .
C23 C 0.0194(3) 0.1626(6) 0.5276(5) 0.089(3) Uani 1 1 d . . .
H23 H 0.0291 0.1973 0.5607 0.106 Uiso 1 1 calc R . .
C24 C 0.0861(2) -0.1132(4) 0.6230(5) 0.057(2) Uani 1 1 d D . .
C25 C 0.2403(2) 0.0020(4) 0.7032(3) 0.0416(18) Uani 1 1 d . . .
C26 C 0.2213(2) -0.0691(3) 0.7016(3) 0.0378(18) Uani 1 1 d . . .
C27 C 0.2478(2) -0.1270(4) 0.7278(3) 0.0356(17) Uani 1 1 d . . .
H27 H 0.2779 -0.1203 0.7507 0.043 Uiso 1 1 calc R . .
C28 C 0.2311(2) -0.1952(4) 0.7214(3) 0.0369(17) Uani 1 1 d . . .
C29 C 0.1862(2) -0.2055(4) 0.6876(3) 0.0423(19) Uani 1 1 d . . .
H29 H 0.1746 -0.2513 0.6822 0.051 Uiso 1 1 calc R . .
C30 C 0.1584(2) -0.1469(4) 0.6618(4) 0.0437(19) Uani 1 1 d . . .
C31 C 0.1766(2) -0.0788(4) 0.6689(4) 0.0410(19) Uani 1 1 d . . .
H31 H 0.1582 -0.0396 0.6513 0.049 Uiso 1 1 calc R . .
C32 C 0.2379(2) 0.2433(4) 0.7529(3) 0.0389(18) Uani 1 1 d . . .
C33 C 0.1301(3) 0.1378(5) 0.4098(4) 0.060(2) Uani 1 1 d U . .
C34 C 0.0534(4) 0.1527(7) 0.3256(6) 0.116(4) Uani 1 1 d U . .
H34A H 0.0384 0.1763 0.2833 0.174 Uiso 1 1 calc R . .
H34B H 0.0437 0.1718 0.3565 0.174 Uiso 1 1 calc R . .
H34C H 0.0473 0.1025 0.3200 0.174 Uiso 1 1 calc R . .
C35 C 0.1140(4) 0.2083(6) 0.3094(5) 0.095(3) Uani 1 1 d U . .
H35A H 0.0884 0.2225 0.2701 0.143 Uiso 1 1 calc R . .
H35B H 0.1331 0.1814 0.2967 0.143 Uiso 1 1 calc R . .
H35C H 0.1291 0.2499 0.3338 0.143 Uiso 1 1 calc R . .
C36 C 0.1969(7) -0.1014(10) 0.5436(12) 0.246(8) Uani 1 1 d DU . .
C37 C 0.1422(7) -0.1958(12) 0.5002(11) 0.238(7) Uani 1 1 d DU . .
H37A H 0.1391 -0.2467 0.4955 0.357 Uiso 1 1 calc R . .
H37B H 0.1273 -0.1740 0.4570 0.357 Uiso 1 1 calc R . .
H37C H 0.1296 -0.1793 0.5285 0.357 Uiso 1 1 calc R . .
C38 C 0.2292(8) -0.2180(12) 0.5589(12) 0.263(8) Uani 1 1 d DU . .
H38A H 0.2536 -0.1861 0.5795 0.394 Uiso 1 1 calc R . .
H38B H 0.2322 -0.2447 0.5245 0.394 Uiso 1 1 calc R . .
H38C H 0.2286 -0.2502 0.5918 0.394 Uiso 1 1 calc R . .
C39 C 0.2149(5) 0.0673(8) 0.8191(8) 0.116(4) Uani 1 1 d U . .
C40 C 0.1949(6) -0.0546(8) 0.8450(8) 0.154(5) Uani 1 1 d U . .
H40A H 0.2086 -0.0916 0.8773 0.231 Uiso 1 1 calc R . .
H40B H 0.1874 -0.0727 0.8011 0.231 Uiso 1 1 calc R . .
H40C H 0.1688 -0.0387 0.8473 0.231 Uiso 1 1 calc R . .
C41 C 0.2709(6) -0.0176(9) 0.8985(9) 0.170(5) Uani 1 1 d U . .
H41A H 0.2701 -0.0608 0.9209 0.255 Uiso 1 1 calc R . .
H41B H 0.2877 0.0176 0.9309 0.255 Uiso 1 1 calc R . .
H41C H 0.2842 -0.0268 0.8694 0.255 Uiso 1 1 calc R . .
C42 C 0.4176(7) 0.8276(9) 0.8836(10) 0.211(9) Uani 1 1 d DU . .
C43 C 0.3616(5) 0.9132(10) 0.8835(8) 0.177(6) Uani 1 1 d DU . .
H43A H 0.3567 0.9636 0.8832 0.265 Uiso 1 1 calc R . .
H43B H 0.3608 0.8923 0.9221 0.265 Uiso 1 1 calc R . .
H43C H 0.3391 0.8922 0.8439 0.265 Uiso 1 1 calc R . .
C44 C 0.4341(8) 0.9602(11) 0.9100(13) 0.353(18) Uani 1 1 d DU . .
H44A H 0.4178 1.0028 0.9077 0.529 Uiso 1 1 calc R . .
H44B H 0.4493 0.9659 0.8830 0.529 Uiso 1 1 calc R . .
H44C H 0.4549 0.9516 0.9555 0.529 Uiso 1 1 calc R . .
H8 H 0.430(9) 0.178(15) 0.527(4) 0.423 Uiso 1 1 d D . .
H24 H 0.060(5) -0.117(15) 0.628(15) 0.423 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0188(3) 0.0342(3) 0.0413(3) 0.0052(2) -0.0005(2) -0.0034(2)
Cd2 0.0290(3) 0.0369(3) 0.0410(3) 0.0020(2) -0.0013(2) -0.0074(2)
Cd3 0.0247(3) 0.0380(3) 0.0442(3) 0.0019(2) 0.0025(2) -0.0076(2)
O1 0.017(4) 0.106(9) 0.063(6) 0.029(6) -0.011(4) -0.001(4)
O1A 0.046(12) 0.056(13) 0.081(14) 0.003(11) 0.028(11) 0.020(10)
O2 0.020(4) 0.058(5) 0.074(6) -0.002(4) 0.005(4) -0.002(3)
O2A 0.038(6) 0.042(6) 0.046(6) -0.001(5) 0.015(4) -0.007(4)
O3 0.029(3) 0.052(3) 0.046(3) 0.002(3) 0.004(3) -0.002(2)
O4 0.043(3) 0.038(3) 0.047(3) 0.004(2) 0.015(3) 0.001(2)
O5 0.024(3) 0.036(3) 0.042(3) 0.002(2) 0.004(2) -0.003(2)
O6 0.025(3) 0.036(3) 0.037(3) 0.004(2) 0.001(2) 0.004(2)
O7 0.026(3) 0.121(6) 0.152(7) 0.101(6) 0.024(4) 0.012(4)
O8 0.030(4) 0.145(8) 0.098(6) 0.033(5) 0.001(4) -0.022(4)
O9 0.026(3) 0.027(3) 0.045(3) 0.012(2) 0.003(2) 0.000(2)
O10 0.023(3) 0.038(3) 0.050(3) 0.015(2) -0.001(2) -0.003(2)
O11 0.027(3) 0.041(3) 0.059(3) -0.006(3) -0.002(3) -0.006(2)
O12 0.033(3) 0.035(3) 0.043(3) -0.007(2) 0.007(2) -0.009(2)
O13 0.037(3) 0.070(4) 0.048(3) 0.008(3) -0.003(3) -0.009(3)
O14 0.096(6) 0.059(4) 0.096(5) -0.008(4) 0.013(4) 0.004(4)
O15 0.071(5) 0.100(5) 0.060(4) 0.027(4) -0.006(4) -0.039(4)
O16 0.283(11) 0.283(10) 0.285(11) 0.003(5) 0.126(6) 0.002(5)
N1 0.026(4) 0.089(6) 0.049(4) 0.015(4) 0.011(3) 0.010(4)
N2 0.016(3) 0.037(4) 0.073(5) 0.010(3) -0.006(3) -0.005(3)
N3 0.062(5) 0.079(5) 0.047(4) 0.011(4) -0.003(4) -0.001(4)
N4 0.256(8) 0.251(8) 0.254(8) 0.007(5) 0.117(5) -0.003(5)
N5 0.135(5) 0.152(5) 0.142(6) 0.035(4) 0.058(4) -0.019(4)
N6 0.169(7) 0.167(7) 0.171(7) 0.013(5) 0.069(5) -0.008(5)
C1 0.040(6) 0.036(6) 0.117(10) 0.022(6) -0.006(7) -0.017(4)
C3 0.046(4) 0.058(5) 0.054(5) 0.004(4) 0.020(4) -0.003(4)
C3A 0.034(7) 0.042(7) 0.036(7) -0.001(5) 0.014(5) 0.004(5)
C2 0.025(4) 0.060(6) 0.092(7) 0.019(5) -0.009(5) -0.006(4)
C4 0.035(4) 0.039(4) 0.042(4) 0.000(3) 0.016(3) -0.001(3)
C4A 0.067(8) 0.070(8) 0.070(8) 0.004(5) 0.031(5) -0.001(5)
C5 0.033(5) 0.067(6) 0.107(8) -0.028(6) 0.002(5) 0.005(5)
C6 0.032(6) 0.047(7) 0.057(7) -0.012(6) 0.005(6) -0.016(5)
C6A 0.027(16) 0.08(2) 0.10(3) 0.03(2) -0.002(16) -0.018(15)
C8 0.028(5) 0.103(9) 0.136(11) 0.067(8) -0.017(6) -0.002(5)
C7 0.040(7) 0.074(9) 0.048(7) -0.005(6) 0.020(6) -0.005(6)
C7A 0.056(8) 0.057(9) 0.058(8) 0.007(5) 0.023(5) -0.005(5)
C9 0.042(5) 0.032(4) 0.043(4) -0.004(4) 0.015(4) 0.000(3)
C10 0.032(4) 0.034(4) 0.040(4) 0.002(3) 0.013(3) 0.004(3)
C11 0.023(4) 0.026(4) 0.035(4) 0.002(3) -0.001(3) -0.001(3)
C12 0.023(4) 0.032(4) 0.035(4) 0.001(3) 0.001(3) 0.006(3)
C13 0.025(4) 0.048(5) 0.040(4) 0.000(4) 0.002(3) 0.008(3)
C14 0.033(4) 0.031(4) 0.042(4) 0.013(3) 0.012(3) 0.010(3)
C15 0.031(4) 0.043(5) 0.037(4) 0.009(3) 0.006(3) 0.010(3)
C16 0.026(4) 0.036(4) 0.033(4) -0.002(3) -0.001(3) 0.002(3)
C17 0.028(5) 0.095(8) 0.095(8) 0.056(7) 0.016(6) -0.004(5)
C18 0.034(5) 0.078(7) 0.081(7) 0.036(6) -0.004(5) -0.016(5)
C19 0.026(5) 0.095(8) 0.108(9) 0.053(7) 0.022(6) 0.027(5)
C20 0.042(5) 0.069(6) 0.100(8) 0.014(5) 0.027(5) 0.013(5)
C21 0.020(4) 0.047(5) 0.072(6) 0.020(4) 0.000(4) 0.003(3)
C22 0.035(5) 0.066(6) 0.113(8) -0.025(6) -0.001(5) 0.000(4)
C23 0.036(5) 0.089(8) 0.092(8) 0.001(6) -0.015(5) 0.005(5)
C24 0.022(4) 0.045(5) 0.086(6) 0.026(5) 0.008(4) -0.003(4)
C25 0.031(4) 0.040(4) 0.039(4) 0.007(3) 0.002(4) 0.000(3)
C26 0.021(4) 0.029(4) 0.042(4) 0.007(3) -0.006(3) 0.000(3)
C27 0.019(3) 0.041(4) 0.036(4) 0.011(3) 0.002(3) -0.007(3)
C28 0.022(4) 0.031(4) 0.043(4) 0.011(3) 0.002(3) 0.003(3)
C29 0.033(4) 0.033(4) 0.047(4) 0.009(3) 0.005(4) -0.001(3)
C30 0.021(4) 0.041(5) 0.057(5) 0.006(4) 0.007(4) -0.004(3)
C31 0.022(4) 0.026(4) 0.056(5) 0.008(3) 0.000(3) 0.003(3)
C32 0.033(4) 0.038(5) 0.038(4) -0.006(3) 0.008(3) -0.006(3)
C33 0.066(6) 0.053(5) 0.042(4) -0.003(4) 0.006(4) 0.015(4)
C34 0.097(5) 0.116(6) 0.113(6) 0.014(4) 0.029(4) -0.002(4)
C35 0.103(5) 0.092(5) 0.083(5) 0.014(4) 0.034(4) 0.007(4)
C36 0.252(9) 0.251(8) 0.242(9) -0.002(5) 0.116(5) -0.003(5)
C37 0.246(8) 0.240(9) 0.229(9) -0.005(5) 0.107(5) 0.008(5)
C38 0.263(8) 0.265(9) 0.263(9) -0.001(5) 0.119(5) 0.005(5)
C39 0.115(6) 0.116(5) 0.113(6) 0.011(4) 0.047(4) -0.013(4)
C40 0.160(6) 0.144(6) 0.152(7) 0.014(5) 0.065(5) -0.022(4)
C41 0.162(6) 0.167(7) 0.172(7) 0.022(5) 0.065(4) 0.002(4)
C42 0.26(2) 0.209(13) 0.148(16) -0.089(14) 0.071(18) 0.010(15)
C43 0.194(14) 0.213(18) 0.112(12) 0.055(12) 0.058(13) 0.045(12)
C44 0.37(3) 0.181(16) 0.46(4) 0.10(2) 0.14(3) -0.141(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.227(8) . ?
Cd1 O2A 2.259(18) . ?
Cd1 O6 2.299(4) . ?
Cd1 O10 2.309(4) . ?
Cd1 O4 2.331(5) . ?
Cd1 O12 2.331(5) . ?
Cd1 O2 2.454(8) . ?
Cd1 O1A 2.590(17) . ?
Cd1 O9 2.618(4) . ?
Cd1 C1 2.675(10) . ?
Cd2 O14 2.226(6) . ?
Cd2 O3 2.232(5) . ?
Cd2 O7 2.273(7) . ?
Cd2 O13 2.289(5) . ?
Cd2 O5 2.343(5) . ?
Cd2 O9 2.356(5) . ?
Cd2 Cd3 3.4776(8) . ?
Cd3 O8 2.187(7) . ?
Cd3 O15 2.210(6) . ?
Cd3 O11 2.248(5) . ?
Cd3 O5 2.342(5) . ?
Cd3 O9 2.389(5) . ?
Cd3 O12 2.512(4) . ?
Cd3 C32 2.724(7) . ?
O1 O2A 1.098(19) . ?
O1 C1 1.110(14) . ?
O1 O1A 1.41(2) . ?
O1A C1 1.44(2) . ?
O2 C1 1.400(15) . ?
O2 O2A 1.49(2) . ?
O2A C1 0.989(19) . ?
O3 C9 1.263(8) . ?
O4 C9 1.272(8) . ?
O5 C16 1.285(8) . ?
O6 C16 1.250(8) . ?
O7 C17 1.280(13) . ?
O8 C17 1.263(14) . ?
O9 C25 1.290(8) . ?
O10 C25 1.242(8) . ?
O11 C32 1.243(8) . ?
O12 C32 1.280(8) . ?
O13 C33 1.249(10) . ?
O14 C36 1.244(5) . ?
O15 C39 1.164(15) . ?
O16 C42 1.252(5) . ?
N1 C8 1.166(14) . ?
N1 C14 1.404(9) . ?
N2 C24 1.256(10) . ?
N2 C30 1.419(9) . ?
N3 C33 1.332(10) . ?
N3 C35 1.464(12) . ?
N3 C34 1.470(14) . ?
N4 C37 1.454(5) . ?
N4 C36 1.457(5) . ?
N4 C38 1.461(5) . ?
N5 C39 1.377(16) . ?
N5 C41 1.440(18) . ?
N5 C40 1.534(17) . ?
N6 C42 1.443(5) . ?
N6 C43 1.448(5) . ?
N6 C44 1.454(5) . ?
C1 C2 1.517(12) . ?
C3 C2 1.235(15) . ?
C3 C4 1.399(17) . ?
C3 H3 0.9300 . ?
C3A C4A 1.51(3) . ?
C3A C2 1.68(3) . ?
C3A H3A 0.9300 . ?
C2 C7A 1.26(3) . ?
C2 C7 1.526(15) . ?
C4 C5 1.298(16) . ?
C4 H4 0.9300 . ?
C4A C5 1.45(3) . ?
C4A H4A 0.9300 . ?
C5 C6A 1.33(3) . ?
C5 C8 1.475(13) 2_656 ?
C5 C6 1.496(15) . ?
C6 C7 1.380(15) . ?
C6 H6 0.9300 . ?
C6A C7A 1.42(4) . ?
C6A H6A 0.9300 . ?
C8 C5 1.475(13) 2_656 ?
C8 H8 0.95(2) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C9 C10 1.486(10) . ?
C10 C11 1.389(9) . ?
C10 C15 1.406(9) . ?
C11 C12 1.401(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(9) . ?
C12 C16 1.488(9) 7_556 ?
C13 C14 1.419(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(10) . ?
C15 H15 0.9300 . ?
C16 C12 1.488(9) 7_556 ?
C17 C18 1.518(13) . ?
C18 C23 1.348(14) . ?
C18 C19 1.353(14) . ?
C19 C20 1.421(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(12) . ?
C21 C24 1.488(10) 5_556 ?
C22 C23 1.392(12) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C21 1.488(10) 5_556 ?
C24 H24 0.95(2) . ?
C25 C26 1.477(9) . ?
C26 C27 1.365(9) . ?
C26 C31 1.376(9) . ?
C27 C28 1.381(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(9) . ?
C28 C32 1.495(9) 4_546 ?
C29 C30 1.397(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(9) . ?
C31 H31 0.9300 . ?
C32 C28 1.495(9) 4_556 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
O1 Cd1 O2A 28.3(5) . . ?
O1 Cd1 O6 99.9(3) . . ?
O2A Cd1 O6 98.2(5) . . ?
O1 Cd1 O10 111.1(3) . . ?
O2A Cd1 O10 114.8(5) . . ?
O6 Cd1 O10 146.67(16) . . ?
O1 Cd1 O4 89.8(3) . . ?
O2A Cd1 O4 117.9(5) . . ?
O6 Cd1 O4 83.26(16) . . ?
O10 Cd1 O4 84.78(17) . . ?
O1 Cd1 O12 124.2(3) . . ?
O2A Cd1 O12 95.9(5) . . ?
O6 Cd1 O12 80.20(17) . . ?
O10 Cd1 O12 91.87(17) . . ?
O4 Cd1 O12 144.14(16) . . ?
O1 Cd1 O2 54.9(3) . . ?
O2A Cd1 O2 36.4(6) . . ?
O6 Cd1 O2 127.1(2) . . ?
O10 Cd1 O2 82.5(2) . . ?
O4 Cd1 O2 133.9(2) . . ?
O12 Cd1 O2 80.5(2) . . ?
O1 Cd1 O1A 33.1(5) . . ?
O2A Cd1 O1A 51.1(6) . . ?
O6 Cd1 O1A 129.4(5) . . ?
O10 Cd1 O1A 78.6(5) . . ?
O4 Cd1 O1A 80.6(5) . . ?
O12 Cd1 O1A 133.7(5) . . ?
O2 Cd1 O1A 53.5(5) . . ?
O1 Cd1 O9 156.2(3) . . ?
O2A Cd1 O9 164.7(5) . . ?
O6 Cd1 O9 93.99(14) . . ?
O10 Cd1 O9 52.71(14) . . ?
O4 Cd1 O9 72.65(16) . . ?
O12 Cd1 O9 77.00(15) . . ?
O2 Cd1 O9 128.2(2) . . ?
O1A Cd1 O9 125.4(5) . . ?
O1 Cd1 C1 24.0(4) . . ?
O2A Cd1 C1 21.0(5) . . ?
O6 Cd1 C1 116.7(2) . . ?
O10 Cd1 C1 96.6(2) . . ?
O4 Cd1 C1 108.0(3) . . ?
O12 Cd1 C1 107.9(3) . . ?
O2 Cd1 C1 31.3(3) . . ?
O1A Cd1 C1 31.6(5) . . ?
O9 Cd1 C1 149.3(2) . . ?
O14 Cd2 O3 99.1(3) . . ?
O14 Cd2 O7 95.1(3) . . ?
O3 Cd2 O7 161.2(2) . . ?
O14 Cd2 O13 95.7(2) . . ?
O3 Cd2 O13 84.48(19) . . ?
O7 Cd2 O13 81.8(2) . . ?
O14 Cd2 O5 170.9(2) . . ?
O3 Cd2 O5 85.82(18) . . ?
O7 Cd2 O5 81.9(3) . . ?
O13 Cd2 O5 92.34(18) . . ?
O14 Cd2 O9 99.1(2) . . ?
O3 Cd2 O9 109.08(16) . . ?
O7 Cd2 O9 80.6(2) . . ?
O13 Cd2 O9 157.93(19) . . ?
O5 Cd2 O9 72.04(15) . . ?
O14 Cd2 Cd3 129.7(2) . . ?
O3 Cd2 Cd3 121.62(13) . . ?
O7 Cd2 Cd3 54.6(2) . . ?
O13 Cd2 Cd3 114.91(15) . . ?
O5 Cd2 Cd3 42.06(12) . . ?
O9 Cd2 Cd3 43.23(11) . . ?
O8 Cd3 O15 106.9(3) . . ?
O8 Cd3 O11 102.0(3) . . ?
O15 Cd3 O11 111.5(2) . . ?
O8 Cd3 O5 86.3(2) . . ?
O15 Cd3 O5 155.2(2) . . ?
O11 Cd3 O5 85.21(18) . . ?
O8 Cd3 O9 121.1(3) . . ?
O15 Cd3 O9 83.8(2) . . ?
O11 Cd3 O9 128.25(17) . . ?
O5 Cd3 O9 71.48(15) . . ?
O8 Cd3 O12 156.3(3) . . ?
O15 Cd3 O12 87.9(2) . . ?
O11 Cd3 O12 54.68(16) . . ?
O5 Cd3 O12 87.38(15) . . ?
O9 Cd3 O12 78.11(15) . . ?
O8 Cd3 C32 128.5(3) . . ?
O15 Cd3 C32 102.3(2) . . ?
O11 Cd3 C32 26.84(19) . . ?
O5 Cd3 C32 84.28(19) . . ?
O9 Cd3 C32 103.35(19) . . ?
O12 Cd3 C32 27.92(18) . . ?
O8 Cd3 Cd2 85.0(3) . . ?
O15 Cd3 Cd2 116.7(2) . . ?
O11 Cd3 Cd2 126.71(14) . . ?
O5 Cd3 Cd2 42.09(11) . . ?
O9 Cd3 Cd2 42.49(11) . . ?
O12 Cd3 Cd2 105.18(11) . . ?
C32 Cd3 Cd2 117.77(15) . . ?
O2A O1 C1 53.2(12) . . ?
O2A O1 O1A 113.8(16) . . ?
C1 O1 O1A 68.1(11) . . ?
O2A O1 Cd1 77.4(11) . . ?
C1 O1 Cd1 101.3(9) . . ?
O1A O1 Cd1 87.7(8) . . ?
O1 O1A C1 45.8(8) . . ?
O1 O1A Cd1 59.2(7) . . ?
C1 O1A Cd1 77.5(8) . . ?
C1 O2 O2A 39.9(8) . . ?
C1 O2 Cd1 83.1(6) . . ?
O2A O2 Cd1 64.6(8) . . ?
C1 O2A O1 64.0(15) . . ?
C1 O2A O2 65.4(15) . . ?
O1 O2A O2 113.3(16) . . ?
C1 O2A Cd1 104.0(14) . . ?
O1 O2A Cd1 74.2(11) . . ?
O2 O2A Cd1 79.0(8) . . ?
C9 O3 Cd2 114.0(5) . . ?
C9 O4 Cd1 120.2(4) . . ?
C16 O5 Cd2 120.4(4) . . ?
C16 O5 Cd3 128.7(4) . . ?
Cd2 O5 Cd3 95.85(17) . . ?
C16 O6 Cd1 123.9(4) . . ?
C17 O7 Cd2 132.1(6) . . ?
C17 O8 Cd3 105.4(7) . . ?
C25 O9 Cd2 133.3(5) . . ?
C25 O9 Cd3 130.0(5) . . ?
Cd2 O9 Cd3 94.27(15) . . ?
C25 O9 Cd1 85.0(4) . . ?
Cd2 O9 Cd1 107.15(17) . . ?
Cd3 O9 Cd1 95.81(15) . . ?
C25 O10 Cd1 100.5(4) . . ?
C32 O11 Cd3 98.4(4) . . ?
C32 O12 Cd1 130.5(5) . . ?
C32 O12 Cd3 85.3(4) . . ?
Cd1 O12 Cd3 100.23(16) . . ?
C33 O13 Cd2 120.6(5) . . ?
C36 O14 Cd2 130.0(14) . . ?
C39 O15 Cd3 120.7(8) . . ?
C8 N1 C14 124.5(8) . . ?
C24 N2 C30 118.6(7) . . ?
C33 N3 C35 122.2(9) . . ?
C33 N3 C34 122.7(9) . . ?
C35 N3 C34 115.1(8) . . ?
C37 N4 C36 114(2) . . ?
C37 N4 C38 134(2) . . ?
C36 N4 C38 111.0(16) . . ?
C39 N5 C41 126.1(13) . . ?
C39 N5 C40 120.2(13) . . ?
C41 N5 C40 108.6(13) . . ?
C42 N6 C43 119.0(15) . . ?
C42 N6 C44 124.2(19) . . ?
C43 N6 C44 113.9(19) . . ?
O2A C1 O1 62.8(13) . . ?
O2A C1 O2 74.6(16) . . ?
O1 C1 O2 119.1(10) . . ?
O2A C1 O1A 120.1(18) . . ?
O1 C1 O1A 66.1(12) . . ?
O2 C1 O1A 106.6(10) . . ?
O2A C1 C2 125.2(14) . . ?
O1 C1 C2 123.5(13) . . ?
O2 C1 C2 116.3(11) . . ?
O1A C1 C2 108.0(11) . . ?
O2A C1 Cd1 55.0(12) . . ?
O1 C1 Cd1 54.7(6) . . ?
O2 C1 Cd1 65.6(5) . . ?
O1A C1 Cd1 70.9(8) . . ?
C2 C1 Cd1 178.1(10) . . ?
C2 C3 C4 122.9(12) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C4A C3A C2 111.6(19) . . ?
C4A C3A H3A 124.2 . . ?
C2 C3A H3A 124.2 . . ?
C3 C2 C7A 80.2(15) . . ?
C3 C2 C1 122.5(12) . . ?
C7A C2 C1 123.2(16) . . ?
C3 C2 C7 120.4(10) . . ?
C7A C2 C7 65.0(14) . . ?
C1 C2 C7 117.0(11) . . ?
C3 C2 C3A 39.7(10) . . ?
C7A C2 C3A 109.6(18) . . ?
C1 C2 C3A 119.9(12) . . ?
C7 C2 C3A 109.6(10) . . ?
C5 C4 C3 123.7(13) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C5 C4A C3A 115(2) . . ?
C5 C4A H4A 122.3 . . ?
C3A C4A H4A 122.3 . . ?
C4 C5 C6A 83.5(18) . . ?
C4 C5 C4A 34.3(10) . . ?
C6A C5 C4A 116(2) . . ?
C4 C5 C8 123.9(12) . 2_656 ?
C6A C5 C8 118.0(15) . 2_656 ?
C4A C5 C8 111.2(13) . 2_656 ?
C4 C5 C6 117.0(10) . . ?
C6A C5 C6 68.8(16) . . ?
C4A C5 C6 117.9(13) . . ?
C8 C5 C6 119.0(10) 2_656 . ?
C7 C6 C5 119.7(10) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6A C7A 113(3) . . ?
C5 C6A H6A 123.4 . . ?
C7A C6A H6A 123.4 . . ?
N1 C8 C5 127.0(11) . 2_656 ?
N1 C8 H8 121(10) . . ?
C5 C8 H8 111(10) 2_656 . ?
C6 C7 C2 115.9(10) . . ?
C6 C7 H7 122.0 . . ?
C2 C7 H7 122.0 . . ?
C2 C7A C6A 131(3) . . ?
C2 C7A H7A 114.3 . . ?
C6A C7A H7A 114.3 . . ?
O3 C9 O4 123.5(7) . . ?
O3 C9 C10 116.9(6) . . ?
O4 C9 C10 119.7(7) . . ?
C11 C10 C15 119.8(7) . . ?
C11 C10 C9 119.7(6) . . ?
C15 C10 C9 120.5(6) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 C16 120.1(6) . 7_556 ?
C13 C12 C16 119.9(6) . 7_556 ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 N1 119.0(6) . . ?
C15 C14 C13 119.0(6) . . ?
N1 C14 C13 122.0(7) . . ?
C14 C15 C10 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
O6 C16 O5 124.8(6) . . ?
O6 C16 C12 119.3(6) . 7_556 ?
O5 C16 C12 115.9(6) . 7_556 ?
O8 C17 O7 127.7(10) . . ?
O8 C17 C18 116.5(11) . . ?
O7 C17 C18 115.8(12) . . ?
C23 C18 C19 118.3(9) . . ?
C23 C18 C17 120.4(11) . . ?
C19 C18 C17 121.3(11) . . ?
C18 C19 C20 123.1(9) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 117.4(10) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C22 C21 C20 118.7(8) . . ?
C22 C21 C24 122.3(8) . 5_556 ?
C20 C21 C24 118.9(9) . 5_556 ?
C21 C22 C23 122.0(9) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C22 120.4(10) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N2 C24 C21 120.4(8) . 5_556 ?
N2 C24 H24 133(10) . . ?
C21 C24 H24 49(10) 5_556 . ?
O10 C25 O9 121.1(6) . . ?
O10 C25 C26 120.6(6) . . ?
O9 C25 C26 118.3(6) . . ?
C27 C26 C31 119.1(6) . . ?
C27 C26 C25 120.6(6) . . ?
C31 C26 C25 120.1(6) . . ?
C26 C27 C28 122.0(6) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 C32 119.2(6) . 4_546 ?
C29 C28 C32 121.3(6) . 4_546 ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 119.2(6) . . ?
C29 C30 N2 119.3(6) . . ?
C31 C30 N2 121.0(6) . . ?
C26 C31 C30 120.7(6) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O11 C32 O12 121.3(6) . . ?
O11 C32 C28 119.8(7) . 4_556 ?
O12 C32 C28 118.9(6) . 4_556 ?
O11 C32 Cd3 54.7(3) . . ?
O12 C32 Cd3 66.8(3) . . ?
C28 C32 Cd3 171.2(5) 4_556 . ?
O13 C33 N3 125.3(9) . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 N4 126(2) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 N5 123.2(13) . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O16 C42 N6 106.5(19) . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.125

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 -0.006 -0.250 0.244 2138 391 ' '
2 -0.006 0.250 0.744 2138 391 ' '
3 0.033 0.208 0.176 8 2 ' '
4 0.967 0.208 0.324 8 1 ' '
5 0.467 0.292 0.824 8 1 ' '
6 0.533 0.292 0.676 8 2 ' '
7 0.467 0.708 0.324 8 1 ' '
8 0.533 0.708 0.176 8 2 ' '
9 0.033 0.792 0.676 8 2 ' '
10 0.967 0.792 0.824 8 1 ' '

# start Validation Reply Form
_vrf_PLAT222_UCY-3               
;
RESPONSE: This is caused by the disordered structure
of UCY-3. We have applied several restraints including
DFIX to fix the positions of the imine H atoms.
Although the disorder has been limited, it cannot be
completely eliminated.
;
_vrf_CHEMW03_UCY-3               
;
RESPONSE: The reported formula, molecular weight, F000, density etc include
the contribution of disordered solvents (10 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT043_UCY-3               
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the contribution of disordered solvents (10 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT041_UCY-3               
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the contribution of disordered solvents(10 H2O),
which were removed by SQUEEZE.
;
_vrf_FORMU01_UCY-3               
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the contribution of disordered solvents(10 H2O),
which were removed by SQUEEZE.
;
_vrf_CELLZ01_UCY-3               
;
RESPONSE:The reported formula, molecular weight, F000, density etc include
the contribution of disordered solvents(10 H2O),
which were removed by SQUEEZE.
;
_vrf_PLAT220_UCY-3               
;
RESPONSE: This is due to the disorder of the atoms. We had applied
several restraints to limit it and we have managed to
reduce it significantly. However, the disorder could
not be eliminated completely.
;
_vrf_PLAT241_UCY-3               
;
RESPONSE: This is due to the disorder of the atom. We had
applied several restraints to limit it and we have managed
to reduce it significantly. However, the disorder could not
be eliminated completely.
;
_vrf_PLAT213_UCY-3               
;
RESPONSE:This is due to the disorder of the atoms. We had applied
several restraints to limit it and we have managed to
reduce it significantly. However, the disorder could
not be eliminated completely.
;
_vrf_PLAT303_UCY-3               
;
RESPONSE: This is a highly disordered imine H atom.
We had applied DFIX to fix its position.
However, the disorder could
not be eliminated completely and thus, it appears erroneously
to be connected to 2 C atoms.
;

# end Validation Reply Form


# Attachment '- UCY-3-Dry.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 892625'
#TrackingRef '- UCY-3-Dry.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H34 Cd3 N5 O15, 11(H2 O)'
_chemical_formula_sum            'C41 H56 Cd3 N5 O26'
_chemical_formula_weight         1372.11

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   'C 2/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                   33.943(2)
_cell_length_b                   18.5224(11)
_cell_length_c                   21.2174(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.291(9)
_cell_angle_gamma                90.00
_cell_volume                     11959.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9193
_cell_measurement_theta_min      3.0018
_cell_measurement_theta_max      25.0329

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5512
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25176
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10505
_reflns_number_gt                5999
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). <i>J. Appl. Cryst.</i> <b>27</b>, 435--436.

Farrugia, L. J. (1997). <i>ORTEP-3 for Windows</i>. <i>J.Appl. Cryst</i>.
<b>30</b>, 565.

Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837--838.

Oxford Diffraction (2008). <i>CrysAlis CCD and CrysAlis RED</i>. Oxford
Diffraction Ltd, Abingdon, Oxford, England.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. University of G\"ottingen, Germany.

Spek, A. L. (2008). <i>PLATON</i>. University of Utrecht, The Netherlands.
;

_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.
We have applied several restraints to limit the disorder of the
CIP ligands and DMF molecules.
;

_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^)+(0.2000P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10505
_refine_ls_number_parameters     667
_refine_ls_number_restraints     926
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1416
_refine_ls_wR_factor_ref         0.3967
_refine_ls_wR_factor_gt          0.3656
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.20985(3) 0.40124(5) 0.30078(6) 0.0759(4) Uani 1 1 d U A .
Cd2 Cd 0.32245(4) 0.38881(6) 0.30651(8) 0.0931(5) Uani 1 1 d U A .
Cd3 Cd 0.32203(3) 0.44911(6) 0.46072(5) 0.0812(4) Uani 1 1 d U A .
C1 C 0.1223(5) 0.3947(9) 0.2340(8) 0.080(2) Uani 1 1 d DU . .
C2 C 0.0718(9) 0.397(2) 0.2096(15) 0.109(9) Uani 0.50 1 d PDU A 1
C2A C 0.0737(11) 0.3640(18) 0.1826(17) 0.068(4) Uani 0.50 1 d PU A 2
C3 C 0.0550(11) 0.332(2) 0.1744(14) 0.092(8) Uani 0.50 1 d PDU A 1
H3 H 0.0720 0.2938 0.1717 0.111 Uiso 0.50 1 calc PR A 1
C3A C 0.0569(12) 0.345(3) 0.1258(18) 0.118(11) Uani 0.50 1 d PU A 2
H3A H 0.0782 0.3362 0.1105 0.141 Uiso 0.50 1 calc PR A 2
C4 C 0.0001(12) 0.3330(19) 0.1377(15) 0.107(12) Uani 0.50 1 d PDU A 1
H4 H -0.0161 0.2935 0.1122 0.128 Uiso 0.50 1 calc PR A 1
C4A C 0.0147(12) 0.330(3) 0.070(2) 0.137(14) Uani 0.50 1 d PU A 2
H4A H 0.0073 0.3178 0.0232 0.165 Uiso 0.50 1 calc PR A 2
C5 C -0.0196(10) 0.3904(18) 0.1457(13) 0.107(12) Uani 0.50 1 d PDU A 1
C5A C -0.0210(11) 0.3414(18) 0.113(2) 0.096(8) Uani 0.50 1 d PU A 2
C6 C -0.0018(10) 0.4536(19) 0.1811(15) 0.127(15) Uani 0.50 1 d PDU A 1
H6 H -0.0181 0.4924 0.1846 0.152 Uiso 0.50 1 calc PR A 1
C6A C -0.0021(14) 0.364(5) 0.175(3) 0.22(3) Uani 0.50 1 d PU A 2
H6A H -0.0143 0.3659 0.2066 0.261 Uiso 0.50 1 calc PR A 2
C7 C 0.0436(9) 0.451(2) 0.2109(17) 0.146(17) Uani 0.50 1 d PDU A 1
H7 H 0.0576 0.4927 0.2356 0.176 Uiso 0.50 1 calc PR A 1
C7A C 0.0430(13) 0.388(4) 0.190(3) 0.19(3) Uani 0.50 1 d PU A 2
H7A H 0.0492 0.4333 0.2099 0.234 Uiso 0.50 1 calc PR A 2
C8 C -0.0620(11) 0.373(3) 0.115(2) 0.135(16) Uani 0.50 1 d PDU A 1
C8A C -0.0605(10) 0.323(2) 0.0794(19) 0.119(13) Uani 0.50 1 d PU A 2
C9 C 0.2847(4) 0.2940(7) 0.4021(7) 0.075(3) Uani 1 1 d U A .
C10 C 0.3017(4) 0.2318(7) 0.4472(7) 0.075(3) Uani 1 1 d U . .
C11 C 0.3485(4) 0.2209(7) 0.4851(7) 0.072(3) Uani 1 1 d U . .
H11 H 0.3681 0.2503 0.4774 0.087 Uiso 1 1 calc R . .
C12 C -0.1365(4) 0.3362(7) 0.0345(7) 0.066(3) Uani 1 1 d U . .
C13 C -0.1655(4) 0.3772(7) 0.0498(8) 0.075(4) Uani 1 1 d U . .
H13 H -0.1547 0.4144 0.0825 0.090 Uiso 1 1 calc R . .
C14 C 0.2111(4) 0.3632(7) 0.4832(7) 0.076(3) Uani 1 1 d U . .
C15 C 0.2738(4) 0.1913(7) 0.4647(7) 0.072(3) Uani 1 1 d U . .
H15 H 0.2438 0.2003 0.4412 0.086 Uiso 1 1 calc R . .
C16 C 0.2406(5) 0.4052(7) 0.4663(9) 0.077(3) Uani 1 1 d U A .
C17 C 0.4043(9) 0.4158(19) 0.4208(15) 0.162(9) Uani 1 1 d U A .
C18 C 0.4559(7) 0.4081(10) 0.4703(14) 0.174(11) Uani 1 1 d U . .
C19 C 0.4757(8) 0.3499(19) 0.4514(19) 0.226(17) Uani 1 1 d U . .
H19 H 0.4618 0.3126 0.4200 0.271 Uiso 1 1 calc R . .
C20 C 0.5167(7) 0.360(2) 0.4868(13) 0.216(15) Uani 1 1 d U . .
H20 H 0.5334 0.3585 0.4619 0.259 Uiso 1 1 calc R . .
C21 C 0.0381(4) 0.1268(7) 0.0539(8) 0.077(4) Uani 1 1 d U . .
C22 C 0.5150(7) 0.4231(17) 0.5773(12) 0.147(9) Uani 1 1 d U . .
H22 H 0.5295 0.4439 0.6217 0.177 Uiso 1 1 calc R . .
C23 C 0.4723(8) 0.4407(12) 0.5358(14) 0.150(8) Uani 1 1 d U . .
H23 H 0.4559 0.4712 0.5499 0.180 Uiso 1 1 calc R . .
C24 C 0.0855(5) 0.1355(10) 0.0895(12) 0.120(7) Uani 1 1 d U . .
C25 C 0.2578(4) 0.5308(7) 0.3084(6) 0.064(3) Uani 1 1 d U A .
C26 C 0.2786(4) 0.5996(6) 0.3178(6) 0.056(3) Uani 1 1 d U . .
C27 C 0.2537(4) 0.6615(7) 0.2891(7) 0.074(3) Uani 1 1 d U . .
H27 H 0.2235 0.6576 0.2624 0.088 Uiso 1 1 calc R . .
C28 C 0.2263(4) 0.2296(7) 0.1999(6) 0.066(3) Uani 1 1 d U . .
C29 C 0.1811(4) 0.2324(7) 0.1677(8) 0.092(5) Uani 1 1 d U . .
H29 H 0.1673 0.2771 0.1611 0.111 Uiso 1 1 calc R . .
C30 C 0.1557(4) 0.1711(7) 0.1448(7) 0.086(4) Uani 1 1 d U . .
C31 C 0.3245(4) 0.6047(7) 0.3505(6) 0.064(3) Uani 1 1 d U . .
H31 H 0.3416 0.5636 0.3690 0.076 Uiso 1 1 calc R . .
C32 C 0.2545(5) 0.2942(7) 0.2258(8) 0.078(3) Uani 1 1 d U A .
C33 C 0.2789(7) 0.4656(15) 0.1897(11) 0.165(7) Uani 1 1 d DU A .
C34 C 0.2067(10) 0.524(2) 0.1214(14) 0.233(13) Uani 1 1 d DU . .
H34A H 0.1972 0.5696 0.0989 0.349 Uiso 1 1 calc R . .
H34B H 0.2070 0.5246 0.1668 0.349 Uiso 1 1 calc R . .
H34C H 0.1870 0.4867 0.0931 0.349 Uiso 1 1 calc R . .
C35 C 0.2882(13) 0.557(2) 0.152(2) 0.30(2) Uani 1 1 d DU . .
H35A H 0.2793 0.6014 0.1263 0.449 Uiso 1 1 calc R . .
H35B H 0.3106 0.5346 0.1423 0.449 Uiso 1 1 calc R . .
H35C H 0.2995 0.5659 0.2011 0.449 Uiso 1 1 calc R . .
C36 C 0.3744(7) 0.3769(14) 0.5957(9) 0.190(10) Uani 1 1 d DU A .
C37 C 0.4427(8) 0.3373(19) 0.6741(17) 0.218(13) Uani 1 1 d DU . .
H37A H 0.4598 0.3113 0.7167 0.327 Uiso 1 1 calc R . .
H37B H 0.4513 0.3872 0.6804 0.327 Uiso 1 1 calc R . .
H37C H 0.4476 0.3173 0.6365 0.327 Uiso 1 1 calc R . .
C38 C 0.4022(19) 0.2587(18) 0.638(3) 0.31(2) Uani 1 1 d DU . .
H38A H 0.4258 0.2356 0.6766 0.472 Uiso 1 1 calc R . .
H38B H 0.4090 0.2604 0.5982 0.472 Uiso 1 1 calc R . .
H38C H 0.3756 0.2318 0.6249 0.472 Uiso 1 1 calc R . .
C39 C 0.3233(14) 0.6319(7) 0.497(2) 0.233(13) Uani 1 1 d DU A .
C40 C 0.3108(15) 0.6560(18) 0.5483(17) 0.233(13) Uani 1 1 d DU . .
C41 C 0.3648(12) 0.6837(19) 0.529(3) 0.263(15) Uani 1 1 d DU . .
N1 N -0.0900(4) 0.3466(9) 0.0745(7) 0.101(4) Uani 1 1 d U . .
N2 N 0.1092(4) 0.1756(8) 0.1028(8) 0.061(3) Uani 0.70 1 d PU . .
N2A N 0.1096(16) 0.165(3) 0.141(3) 0.083(6) Uani 0.30 1 d PU . .
N3 N 0.2507(9) 0.5086(19) 0.1294(15) 0.257(14) Uani 1 1 d DU . .
N4 N 0.3965(7) 0.3315(16) 0.6572(12) 0.218(11) Uani 1 1 d DU . .
N5 N 0.3200(14) 0.7089(8) 0.506(2) 0.248(14) Uani 1 1 d DU . .
O1 O 0.1427(6) 0.3925(12) 0.1931(10) 0.082(4) Uani 0.50 1 d PU A .
O1A O 0.1431(6) 0.3579(11) 0.2305(11) 0.070(3) Uani 0.50 1 d PU A .
O2 O 0.1361(6) 0.4534(9) 0.2827(9) 0.090(3) Uani 0.60 1 d PU A .
O2A O 0.1428(7) 0.3383(13) 0.2657(12) 0.071(3) Uani 0.40 1 d PU A .
O3 O 0.2442(3) 0.2992(5) 0.3631(5) 0.088(3) Uani 1 1 d U . .
O4 O 0.3132(3) 0.3381(5) 0.3981(5) 0.085(2) Uani 1 1 d U . .
O5 O 0.2282(3) 0.4443(5) 0.4133(6) 0.087(2) Uani 1 1 d U . .
O6 O 0.2823(4) 0.4020(5) 0.5102(7) 0.098(3) Uani 1 1 d U . .
O7 O 0.3795(3) 0.4517(5) 0.4250(6) 0.098(2) Uani 1 1 d U . .
O8 O 0.3895(4) 0.3808(11) 0.3608(10) 0.162(5) Uani 1 1 d U . .
O9 O 0.2172(3) 0.5215(5) 0.2748(5) 0.082(2) Uani 1 1 d U . .
O10 O 0.2822(3) 0.4734(4) 0.3402(4) 0.0716(16) Uani 1 1 d U . .
O11 O 0.2371(3) 0.3554(5) 0.2242(5) 0.081(2) Uani 1 1 d U . .
O12 O 0.2943(3) 0.2861(6) 0.2504(5) 0.092(3) Uani 1 1 d U . .
O13 O 0.3197(7) 0.4614(8) 0.2235(10) 0.151(5) Uani 1 1 d DU . .
O14 O 0.3810(4) 0.4033(8) 0.5469(7) 0.137(4) Uani 1 1 d DU . .
O15 O 0.3265(5) 0.5646(6) 0.4997(7) 0.121(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 0.0219(5) 0.0590(7) 0.1187(8) 0.0234(5) 0.0056(4) -0.0002(4)
Cd2 0.0613(8) 0.0542(7) 0.1671(12) -0.0183(6) 0.0535(7) -0.0163(5)
Cd3 0.0468(6) 0.0675(7) 0.0963(8) 0.0109(4) 0.0018(5) -0.0220(5)
C1 0.049(3) 0.090(5) 0.095(5) 0.008(3) 0.025(3) -0.003(3)
C2 0.037(6) 0.15(2) 0.12(2) -0.012(18) 0.018(10) -0.015(7)
C2A 0.060(4) 0.071(6) 0.074(6) 0.005(5) 0.030(4) -0.003(4)
C3 0.053(10) 0.16(2) 0.059(17) -0.008(16) 0.022(12) -0.021(11)
C3A 0.063(11) 0.18(4) 0.068(13) 0.011(15) -0.004(10) 0.007(19)
C4 0.063(11) 0.14(3) 0.08(2) -0.06(2) 0.001(17) -0.014(14)
C4A 0.054(14) 0.19(4) 0.119(19) 0.00(2) -0.006(10) 0.00(2)
C5 0.052(10) 0.14(2) 0.079(19) -0.05(2) -0.016(14) -0.004(11)
C5A 0.042(8) 0.055(17) 0.137(19) -0.007(16) -0.009(10) -0.002(13)
C6 0.044(9) 0.15(3) 0.16(3) -0.08(3) 0.014(17) -0.014(13)
C6A 0.034(14) 0.38(8) 0.20(4) -0.15(5) 0.016(19) -0.05(3)
C7 0.038(9) 0.22(3) 0.18(4) -0.09(3) 0.051(19) -0.032(13)
C7A 0.034(10) 0.27(6) 0.25(4) -0.16(4) 0.028(19) -0.02(2)
C8 0.060(11) 0.19(4) 0.15(3) -0.11(3) 0.047(17) -0.051(16)
C8A 0.029(8) 0.14(3) 0.13(2) -0.03(2) -0.022(11) 0.010(12)
C9 0.034(5) 0.056(6) 0.098(8) -0.001(5) -0.005(5) 0.002(4)
C10 0.024(5) 0.050(7) 0.123(10) 0.002(5) 0.007(5) -0.004(5)
C11 0.027(5) 0.079(9) 0.093(8) 0.021(6) 0.011(5) 0.012(6)
C12 0.028(5) 0.066(8) 0.097(8) -0.005(6) 0.020(5) -0.007(5)
C13 0.039(6) 0.047(7) 0.118(10) -0.019(6) 0.015(6) -0.006(5)
C14 0.037(6) 0.063(8) 0.105(9) 0.010(6) 0.011(6) -0.001(6)
C15 0.024(5) 0.063(8) 0.103(9) -0.004(6) 0.003(5) -0.004(5)
C16 0.057(6) 0.038(7) 0.135(7) 0.006(6) 0.042(6) 0.007(6)
C17 0.076(8) 0.20(3) 0.176(17) -0.002(14) 0.026(7) 0.041(13)
C18 0.085(9) 0.053(10) 0.241(17) -0.002(10) -0.058(11) 0.040(9)
C19 0.051(9) 0.21(3) 0.32(3) -0.11(3) -0.007(17) 0.003(13)
C20 0.041(8) 0.43(5) 0.152(19) -0.08(2) 0.024(11) -0.031(14)
C21 0.028(5) 0.055(8) 0.131(11) -0.008(7) 0.019(6) 0.008(5)
C22 0.063(9) 0.25(3) 0.128(13) -0.019(16) 0.043(8) -0.033(14)
C23 0.086(12) 0.093(15) 0.224(18) 0.004(12) 0.027(11) -0.015(11)
C24 0.034(6) 0.066(10) 0.216(16) -0.054(11) 0.015(9) -0.013(6)
C25 0.030(5) 0.064(5) 0.082(7) 0.004(5) 0.009(5) -0.005(4)
C26 0.033(5) 0.055(5) 0.065(6) 0.012(5) 0.008(4) 0.001(4)
C27 0.018(5) 0.061(7) 0.117(9) 0.006(6) 0.007(5) -0.003(5)
C28 0.041(5) 0.052(6) 0.083(7) -0.012(5) 0.007(5) -0.004(5)
C29 0.045(6) 0.036(7) 0.141(11) -0.022(6) -0.010(7) -0.001(5)
C30 0.034(5) 0.050(7) 0.118(10) -0.022(6) -0.019(5) -0.006(5)
C31 0.031(5) 0.052(7) 0.088(8) 0.005(5) 0.010(5) -0.003(5)
C32 0.057(6) 0.040(6) 0.113(9) 0.008(5) 0.017(6) -0.016(5)
C33 0.218(15) 0.135(12) 0.137(9) 0.009(10) 0.074(13) 0.018(16)
C34 0.274(19) 0.31(3) 0.152(19) 0.11(2) 0.124(19) 0.10(2)
C35 0.29(2) 0.24(3) 0.31(3) 0.14(2) 0.07(3) 0.009(19)
C36 0.168(19) 0.25(2) 0.082(11) -0.003(10) -0.010(10) 0.080(18)
C37 0.143(15) 0.20(2) 0.22(3) 0.04(2) -0.001(17) 0.038(18)
C38 0.32(4) 0.173(17) 0.36(4) 0.04(2) 0.08(3) -0.03(2)
C39 0.27(3) 0.113(8) 0.36(3) -0.105(18) 0.18(3) -0.046(18)
C40 0.31(3) 0.15(2) 0.22(3) -0.084(18) 0.10(2) -0.02(2)
C41 0.25(2) 0.107(17) 0.37(4) -0.06(2) 0.09(3) -0.036(16)
N1 0.036(5) 0.113(11) 0.121(9) -0.022(7) 0.005(6) -0.019(6)
N2 0.027(5) 0.043(8) 0.087(8) -0.006(6) 0.003(6) 0.005(5)
N2A 0.074(6) 0.077(8) 0.089(7) 0.000(5) 0.029(5) -0.003(5)
N3 0.239(17) 0.30(3) 0.27(2) 0.18(2) 0.143(14) 0.032(16)
N4 0.133(15) 0.22(2) 0.202(18) 0.069(14) -0.018(13) 0.049(18)
N5 0.31(3) 0.110(9) 0.34(3) -0.046(17) 0.16(3) 0.02(2)
O1 0.053(5) 0.102(12) 0.081(6) 0.014(5) 0.020(4) -0.020(7)
O1A 0.058(3) 0.070(5) 0.075(5) 0.005(3) 0.023(3) -0.011(3)
O2 0.071(4) 0.088(5) 0.107(5) -0.001(4) 0.036(4) 0.000(3)
O2A 0.056(4) 0.077(4) 0.074(5) 0.005(4) 0.025(4) -0.013(3)
O3 0.048(4) 0.048(4) 0.124(6) 0.014(4) -0.003(4) -0.012(3)
O4 0.042(4) 0.043(4) 0.124(5) 0.003(3) -0.004(4) -0.010(3)
O5 0.061(5) 0.057(5) 0.132(5) 0.004(4) 0.033(4) -0.003(4)
O6 0.061(5) 0.063(6) 0.161(7) 0.017(5) 0.041(5) -0.003(5)
O7 0.037(4) 0.060(6) 0.166(7) 0.027(4) 0.017(4) -0.002(4)
O8 0.047(5) 0.205(16) 0.209(11) -0.043(8) 0.033(5) -0.012(6)
O9 0.035(4) 0.055(4) 0.116(6) 0.014(4) -0.004(4) 0.002(3)
O10 0.041(3) 0.039(4) 0.106(4) 0.005(3) 0.007(3) -0.003(3)
O11 0.047(4) 0.054(5) 0.124(5) 0.003(4) 0.019(4) -0.011(4)
O12 0.049(5) 0.074(5) 0.127(6) -0.014(4) 0.015(5) -0.006(4)
O13 0.202(14) 0.094(8) 0.186(10) 0.006(7) 0.112(10) 0.000(10)
O14 0.048(5) 0.144(10) 0.142(6) -0.014(6) -0.027(5) 0.016(6)
O15 0.106(10) 0.089(5) 0.150(8) -0.029(6) 0.039(7) -0.029(6)

_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 O1A 2.238(18) . ?
Cd1 O3 2.306(9) . ?
Cd1 O5 2.324(11) . ?
Cd1 O9 2.335(9) . ?
Cd1 O11 2.355(11) . ?
Cd1 O2A 2.37(2) . ?
Cd1 O1 2.414(18) . ?
Cd1 O2 2.549(18) . ?
Cd1 O10 2.590(8) . ?
Cd1 C1 2.669(15) . ?
Cd2 O8 2.052(14) . ?
Cd2 O13 2.185(16) . ?
Cd2 O12 2.222(10) . ?
Cd2 O4 2.301(11) . ?
Cd2 O10 2.386(9) . ?
Cd2 C33 2.666(19) . ?
Cd2 Cd3 3.4635(18) . ?
Cd3 O14 2.197(11) . ?
Cd3 O6 2.222(11) . ?
Cd3 O15 2.274(12) . ?
Cd3 O10 2.347(8) . ?
Cd3 O7 2.385(12) . ?
Cd3 O4 2.395(9) . ?
C1 O1A 1.01(2) . ?
C1 O2A 1.27(3) . ?
C1 O1 1.33(3) . ?
C1 O2 1.43(2) . ?
C1 C2 1.56(3) . ?
C1 C2A 1.63(4) . ?
C2 C7 1.41(4) . ?
C2 C3 1.39(4) . ?
C2A C3A 1.14(4) . ?
C2A C7A 1.20(5) . ?
C3 C4 1.67(5) . ?
C3 H3 0.9300 . ?
C3A C4A 1.43(4) . ?
C3A C7A 1.80(7) . ?
C3A H3A 0.9300 . ?
C4 C5 1.31(4) . ?
C4 H4 0.9300 . ?
C4A C5A 1.82(7) . ?
C4A H4A 0.9300 . ?
C5 C8 1.33(4) . ?
C5 C6 1.38(3) . ?
C5A C8A 1.26(4) . ?
C5A C6A 1.26(6) . ?
C6 C7 1.38(3) . ?
C6 H6 0.9300 . ?
C6A C7A 1.49(6) . ?
C6A H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 N1 1.08(3) . ?
C8A N1 1.06(4) . ?
C9 O3 1.255(14) . ?
C9 O4 1.297(16) . ?
C9 C10 1.445(18) . ?
C10 C15 1.382(18) . ?
C10 C11 1.440(16) . ?
C11 C12 1.417(17) 8_556 ?
C11 H11 0.9300 . ?
C12 C13 1.392(18) . ?
C12 C11 1.417(17) 8_455 ?
C12 N1 1.436(16) . ?
C13 C14 1.411(18) 2 ?
C13 H13 0.9300 . ?
C14 C15 1.414(18) 7_556 ?
C14 C13 1.411(18) 2 ?
C14 C16 1.43(2) . ?
C15 C14 1.414(18) 7_556 ?
C15 H15 0.9300 . ?
C16 O5 1.243(17) . ?
C16 O6 1.305(18) . ?
C17 O7 1.11(3) . ?
C17 O8 1.31(3) . ?
C17 C18 1.60(3) . ?
C18 C23 1.39(3) . ?
C18 C19 1.42(4) . ?
C19 C20 1.27(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.30(3) 8_556 ?
C20 H20 0.9300 . ?
C21 C20 1.30(3) 8_455 ?
C21 C22 1.44(3) 8_455 ?
C21 C24 1.450(19) . ?
C22 C23 1.36(3) . ?
C22 C21 1.44(3) 8_556 ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N2 1.04(2) . ?
C24 N2A 1.17(5) . ?
C25 O9 1.253(14) . ?
C25 O10 1.333(14) . ?
C25 C26 1.427(17) . ?
C26 C27 1.393(16) . ?
C26 C31 1.401(16) . ?
C27 C28 1.403(17) 4 ?
C27 H27 0.9300 . ?
C28 C29 1.376(18) . ?
C28 C27 1.403(17) 4_545 ?
C28 C32 1.477(17) . ?
C29 C30 1.379(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(17) 4_545 ?
C30 N2 1.429(17) . ?
C30 N2A 1.53(5) . ?
C31 C30 1.385(17) 4 ?
C31 H31 0.9300 . ?
C32 O12 1.224(17) . ?
C32 O11 1.272(17) . ?
C33 O13 1.250(2) . ?
C33 N3 1.450(2) . ?
C33 C35 1.95(4) . ?
C34 N3 1.450(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N3 1.450(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O14 1.251(2) . ?
C36 N4 1.450(2) . ?
C37 N4 1.450(2) . ?
C37 C38 1.92(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N4 1.450(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O15 1.251(5) . ?
C39 C40 1.41(4) . ?
C39 N5 1.452(5) . ?
C39 C41 1.59(5) . ?
C40 N5 1.451(5) . ?
C41 N5 1.452(5) . ?
N2 N2A 0.83(4) . ?
O1 O1A 1.02(2) . ?
O1A O2A 0.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Cd1 O3 101.1(6) . . ?
O1A Cd1 O5 122.6(6) . . ?
O3 Cd1 O5 81.7(4) . . ?
O1A Cd1 O9 111.6(6) . . ?
O3 Cd1 O9 146.9(3) . . ?
O5 Cd1 O9 84.6(4) . . ?
O1A Cd1 O11 90.1(6) . . ?
O3 Cd1 O11 81.2(4) . . ?
O5 Cd1 O11 145.4(3) . . ?
O9 Cd1 O11 93.8(4) . . ?
O1A Cd1 O2A 20.6(5) . . ?
O3 Cd1 O2A 87.0(6) . . ?
O5 Cd1 O2A 106.0(6) . . ?
O9 Cd1 O2A 125.8(6) . . ?
O11 Cd1 O2A 102.9(6) . . ?
O1A Cd1 O1 24.9(6) . . ?
O3 Cd1 O1 120.9(5) . . ?
O5 Cd1 O1 134.9(6) . . ?
O9 Cd1 O1 89.7(5) . . ?
O11 Cd1 O1 79.5(6) . . ?
O2A Cd1 O1 45.2(7) . . ?
O1A Cd1 O2 53.0(7) . . ?
O3 Cd1 O2 127.7(5) . . ?
O5 Cd1 O2 79.9(5) . . ?
O9 Cd1 O2 78.6(5) . . ?
O11 Cd1 O2 133.8(4) . . ?
O2A Cd1 O2 52.8(7) . . ?
O1 Cd1 O2 55.2(7) . . ?
O1A Cd1 O10 159.4(6) . . ?
O3 Cd1 O10 94.1(3) . . ?
O5 Cd1 O10 73.0(3) . . ?
O9 Cd1 O10 53.0(3) . . ?
O11 Cd1 O10 78.6(3) . . ?
O2A Cd1 O10 178.3(6) . . ?
O1 Cd1 O10 134.7(5) . . ?
O2 Cd1 O10 125.5(4) . . ?
O1A Cd1 C1 21.5(6) . . ?
O3 Cd1 C1 115.4(4) . . ?
O5 Cd1 C1 106.8(4) . . ?
O9 Cd1 C1 97.3(4) . . ?
O11 Cd1 C1 107.6(4) . . ?
O2A Cd1 C1 28.4(6) . . ?
O1 Cd1 C1 29.8(6) . . ?
O2 Cd1 C1 31.6(5) . . ?
O10 Cd1 C1 150.3(4) . . ?
O8 Cd2 O13 97.9(8) . . ?
O8 Cd2 O12 110.2(6) . . ?
O13 Cd2 O12 103.9(5) . . ?
O8 Cd2 O4 91.6(6) . . ?
O13 Cd2 O4 163.5(5) . . ?
O12 Cd2 O4 85.2(4) . . ?
O8 Cd2 O10 121.3(5) . . ?
O13 Cd2 O10 90.6(5) . . ?
O12 Cd2 O10 123.8(3) . . ?
O4 Cd2 O10 72.9(3) . . ?
O8 Cd2 C33 125.5(8) . . ?
O13 Cd2 C33 27.7(3) . . ?
O12 Cd2 C33 91.7(7) . . ?
O4 Cd2 C33 140.9(6) . . ?
O10 Cd2 C33 76.8(6) . . ?
O8 Cd2 Cd3 87.8(5) . . ?
O13 Cd2 Cd3 123.1(4) . . ?
O12 Cd2 Cd3 127.0(3) . . ?
O4 Cd2 Cd3 43.5(2) . . ?
O10 Cd2 Cd3 42.5(2) . . ?
C33 Cd2 Cd3 118.3(6) . . ?
O14 Cd3 O6 88.5(5) . . ?
O14 Cd3 O15 99.8(5) . . ?
O6 Cd3 O15 98.9(5) . . ?
O14 Cd3 O10 148.6(5) . . ?
O6 Cd3 O10 114.4(4) . . ?
O15 Cd3 O10 97.4(4) . . ?
O14 Cd3 O7 72.6(5) . . ?
O6 Cd3 O7 155.6(4) . . ?
O15 Cd3 O7 99.5(5) . . ?
O10 Cd3 O7 78.8(3) . . ?
O14 Cd3 O4 88.5(4) . . ?
O6 Cd3 O4 88.4(4) . . ?
O15 Cd3 O4 169.0(4) . . ?
O10 Cd3 O4 71.9(3) . . ?
O7 Cd3 O4 76.1(4) . . ?
O14 Cd3 Cd2 106.2(4) . . ?
O6 Cd3 Cd2 125.2(3) . . ?
O15 Cd3 Cd2 128.3(4) . . ?
O10 Cd3 Cd2 43.4(2) . . ?
O7 Cd3 Cd2 50.2(3) . . ?
O4 Cd3 Cd2 41.4(2) . . ?
O1A C1 O2A 40.9(14) . . ?
O1A C1 O1 49.2(16) . . ?
O2A C1 O1 90.0(18) . . ?
O1A C1 O2 123.6(18) . . ?
O2A C1 O2 108.5(16) . . ?
O1 C1 O2 113.4(15) . . ?
O1A C1 C2 134(2) . . ?
O2A C1 C2 117(2) . . ?
O1 C1 C2 126.8(17) . . ?
O2 C1 C2 100.6(18) . . ?
O1A C1 C2A 104(2) . . ?
O2A C1 C2A 102.8(18) . . ?
O1 C1 C2A 102.6(16) . . ?
O2 C1 C2A 131.5(18) . . ?
C2 C1 C2A 31.0(14) . . ?
O1A C1 Cd1 54.4(13) . . ?
O2A C1 Cd1 62.4(12) . . ?
O1 C1 Cd1 64.4(10) . . ?
O2 C1 Cd1 69.5(9) . . ?
C2 C1 Cd1 168.3(15) . . ?
C2A C1 Cd1 158.8(15) . . ?
C7 C2 C3 121(3) . . ?
C7 C2 C1 132(3) . . ?
C3 C2 C1 107(3) . . ?
C3A C2A C7A 101(4) . . ?
C3A C2A C1 135(3) . . ?
C7A C2A C1 118(3) . . ?
C2 C3 C4 110(3) . . ?
C2 C3 H3 124.8 . . ?
C4 C3 H3 124.8 . . ?
C2A C3A C4A 142(5) . . ?
C2A C3A C7A 41(3) . . ?
C4A C3A C7A 102(4) . . ?
C2A C3A H3A 108.8 . . ?
C4A C3A H3A 108.8 . . ?
C7A C3A H3A 147.5 . . ?
C5 C4 C3 118(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3A C4A C5A 102(3) . . ?
C3A C4A H4A 129.2 . . ?
C5A C4A H4A 129.2 . . ?
C4 C5 C8 104(3) . . ?
C4 C5 C6 129(3) . . ?
C8 C5 C6 126(3) . . ?
C8A C5A C6A 127(5) . . ?
C8A C5A C4A 118(4) . . ?
C6A C5A C4A 115(3) . . ?
C7 C6 C5 111(3) . . ?
C7 C6 H6 124.6 . . ?
C5 C6 H6 124.6 . . ?
C5A C6A C7A 108(5) . . ?
C5A C6A H6A 125.9 . . ?
C7A C6A H6A 125.9 . . ?
C6 C7 C2 130(4) . . ?
C6 C7 H7 115.0 . . ?
C2 C7 H7 115.0 . . ?
C2A C7A C6A 138(6) . . ?
C2A C7A C3A 38(2) . . ?
C6A C7A C3A 108(4) . . ?
C2A C7A H7A 111.2 . . ?
C6A C7A H7A 111.2 . . ?
C3A C7A H7A 131.7 . . ?
N1 C8 C5 152(4) . . ?
N1 C8A C5A 132(4) . . ?
O3 C9 O4 122.7(12) . . ?
O3 C9 C10 119.8(12) . . ?
O4 C9 C10 117.0(11) . . ?
C15 C10 C11 119.4(12) . . ?
C15 C10 C9 119.4(11) . . ?
C11 C10 C9 120.0(12) . . ?
C12 C11 C10 117.7(12) 8_556 . ?
C12 C11 H11 121.1 8_556 . ?
C10 C11 H11 121.1 . . ?
C13 C12 C11 121.3(11) . 8_455 ?
C13 C12 N1 119.8(12) . . ?
C11 C12 N1 118.6(12) 8_455 . ?
C12 C13 C14 121.2(12) . 2 ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 2 . ?
C15 C14 C13 117.2(12) 7_556 2 ?
C15 C14 C16 122.2(12) 7_556 . ?
C13 C14 C16 120.6(12) 2 . ?
C10 C15 C14 122.9(11) . 7_556 ?
C10 C15 H15 118.5 . . ?
C14 C15 H15 118.5 7_556 . ?
O5 C16 O6 119.8(13) . . ?
O5 C16 C14 123.3(14) . . ?
O6 C16 C14 116.9(13) . . ?
O7 C17 O8 113(2) . . ?
O7 C17 C18 131(3) . . ?
O8 C17 C18 115(2) . . ?
C23 C18 C19 126(2) . . ?
C23 C18 C17 117(3) . . ?
C19 C18 C17 114(2) . . ?
C20 C19 C18 104(3) . . ?
C20 C19 H19 127.8 . . ?
C18 C19 H19 127.8 . . ?
C19 C20 C21 128(3) . 8_556 ?
C19 C20 H20 116.2 . . ?
C21 C20 H20 116.2 8_556 . ?
C20 C21 C22 112(2) 8_455 8_455 ?
C20 C21 C24 120.1(19) 8_455 . ?
C22 C21 C24 122.7(17) 8_455 . ?
C23 C22 C21 121(2) . 8_556 ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 8_556 . ?
C18 C23 C22 113(3) . . ?
C18 C23 H23 123.7 . . ?
C22 C23 H23 123.7 . . ?
N2 C24 N2A 43(2) . . ?
N2 C24 C21 140(2) . . ?
N2A C24 C21 134(3) . . ?
O9 C25 O10 117.4(11) . . ?
O9 C25 C26 123.6(11) . . ?
O10 C25 C26 118.9(10) . . ?
C27 C26 C31 119.2(11) . . ?
C27 C26 C25 120.5(11) . . ?
C31 C26 C25 120.1(10) . . ?
C28 C27 C26 120.9(10) 4 . ?
C28 C27 H27 119.6 4 . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 117.8(11) . 4_545 ?
C29 C28 C32 123.4(12) . . ?
C27 C28 C32 118.7(11) 4_545 . ?
C30 C29 C28 122.1(12) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C31 C30 C29 119.9(12) 4_545 . ?
C31 C30 N2 117.6(11) 4_545 . ?
C29 C30 N2 121.2(12) . . ?
C31 C30 N2A 113(2) 4_545 . ?
C29 C30 N2A 123(2) . . ?
N2 C30 N2A 32.2(15) . . ?
C30 C31 C26 119.6(11) 4 . ?
C30 C31 H31 120.2 4 . ?
C26 C31 H31 120.2 . . ?
O12 C32 O11 122.2(12) . . ?
O12 C32 C28 118.1(13) . . ?
O11 C32 C28 119.7(12) . . ?
O13 C33 N3 132(3) . . ?
O13 C33 C35 87(2) . . ?
N3 C33 C35 47.6(12) . . ?
O13 C33 Cd2 54.2(11) . . ?
N3 C33 Cd2 172.3(19) . . ?
C35 C33 Cd2 136.0(14) . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C33 47.6(12) . . ?
N3 C35 H35A 109.5 . . ?
C33 C35 H35A 155.1 . . ?
N3 C35 H35B 109.5 . . ?
C33 C35 H35B 90.3 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
C33 C35 H35C 76.2 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 N4 140(2) . . ?
N4 C37 C38 48.7(14) . . ?
N4 C37 H37A 109.5 . . ?
C38 C37 H37A 91.5 . . ?
N4 C37 H37B 109.5 . . ?
C38 C37 H37B 155.1 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
C38 C37 H37C 74.2 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C37 48.7(14) . . ?
N4 C38 H38A 109.5 . . ?
C37 C38 H38A 79.3 . . ?
N4 C38 H38B 109.5 . . ?
C37 C38 H38B 85.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
C37 C38 H38C 157.7 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 C40 109(3) . . ?
O15 C39 N5 169(4) . . ?
C40 C39 N5 60.8(10) . . ?
O15 C39 C41 123(3) . . ?
C40 C39 C41 89(3) . . ?
N5 C39 C41 56.9(11) . . ?
C39 C40 N5 60.9(10) . . ?
N5 C41 C39 56.9(11) . . ?
C8A N1 C8 70(3) . . ?
C8A N1 C12 138(2) . . ?
C8 N1 C12 152(3) . . ?
N2A N2 C24 77(4) . . ?
N2A N2 C30 81(4) . . ?
C24 N2 C30 129.5(17) . . ?
N2 N2A C24 60(3) . . ?
N2 N2A C30 67(3) . . ?
C24 N2A C30 111(4) . . ?
C33 N3 C34 117(2) . . ?
C33 N3 C35 85(2) . . ?
C34 N3 C35 129(4) . . ?
C38 N4 C37 83(3) . . ?
C38 N4 C36 111(3) . . ?
C37 N4 C36 105(2) . . ?
C39 N5 C40 58(2) . . ?
C39 N5 C41 66(2) . . ?
C40 N5 C41 93(3) . . ?
O1A O1 C1 48.7(14) . . ?
O1A O1 Cd1 67.8(14) . . ?
C1 O1 Cd1 85.8(11) . . ?
O2A O1A C1 87(3) . . ?
O2A O1A O1 167(4) . . ?
C1 O1A O1 82(2) . . ?
O2A O1A Cd1 88(2) . . ?
C1 O1A Cd1 104.1(16) . . ?
O1 O1A Cd1 87.3(16) . . ?
C1 O2 Cd1 78.8(10) . . ?
O1A O2A C1 52(2) . . ?
O1A O2A Cd1 71(2) . . ?
C1 O2A Cd1 89.2(13) . . ?
C9 O3 Cd1 124.6(9) . . ?
C9 O4 Cd2 134.2(8) . . ?
C9 O4 Cd3 114.6(9) . . ?
Cd2 O4 Cd3 95.0(3) . . ?
C16 O5 Cd1 124.0(9) . . ?
C16 O6 Cd3 109.7(10) . . ?
C17 O7 Cd3 140(2) . . ?
C17 O8 Cd2 111.1(15) . . ?
C25 O9 Cd1 101.7(8) . . ?
C25 O10 Cd3 129.2(8) . . ?
C25 O10 Cd2 133.1(8) . . ?
Cd3 O10 Cd2 94.1(3) . . ?
C25 O10 Cd1 87.7(7) . . ?
Cd3 O10 Cd1 105.0(3) . . ?
Cd2 O10 Cd1 98.7(3) . . ?
C32 O11 Cd1 128.5(9) . . ?
C32 O12 Cd2 104.8(9) . . ?
C33 O13 Cd2 98.1(14) . . ?
C36 O14 Cd3 114.2(11) . . ?
C39 O15 Cd3 158(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.638
_refine_diff_density_min         -2.756
_refine_diff_density_rms         0.255

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 0.000 -0.500 0.189 2037 424 ' '
2 0.500 0.000 0.039 2033 423 ' '
3 0.161 0.198 0.296 7 1 ' '
4 0.839 0.198 0.204 7 2 ' '
5 0.339 0.302 0.704 7 2 ' '
6 0.661 0.302 0.796 7 1 ' '
7 0.339 0.698 0.204 7 2 ' '
8 0.661 0.698 0.296 7 1 ' '
9 0.161 0.802 0.796 7 1 ' '
10 0.839 0.802 0.704 7 2 ' '