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


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 911823'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H55 Cd2 N5 O19'
_chemical_formula_weight         1098.66
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   P21
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a                   9.6120(10)
_cell_length_b                   16.4062(17)
_cell_length_c                   14.7042(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0780(10)
_cell_angle_gamma                90.00
_cell_volume                     2249.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16452
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6532
_reflns_number_gt                6461
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.9404P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         6532
_refine_ls_number_parameters     562
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.078
_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
C1 C 0.1360(6) 0.0877(4) 0.1822(4) 0.0280(12) Uani 1 1 d . . .
C2 C 0.2759(6) 0.0830(4) 0.2541(3) 0.0272(11) Uani 1 1 d . . .
C3 C 0.2870(6) 0.1113(4) 0.3455(4) 0.0290(12) Uani 1 1 d . . .
H3 H 0.2066 0.1335 0.3608 0.035 Uiso 1 1 calc R . .
C4 C 0.4123(6) 0.1071(4) 0.4122(4) 0.0330(14) Uani 1 1 d . . .
H4 H 0.4178 0.1283 0.4717 0.040 Uiso 1 1 calc R . .
C5 C 0.5337(6) 0.0708(5) 0.3918(4) 0.0304(13) Uani 1 1 d . . .
C6 C 0.5226(6) 0.0442(5) 0.3000(4) 0.0343(14) Uani 1 1 d . . .
H6 H 0.6024 0.0217 0.2842 0.041 Uiso 1 1 calc R . .
C7 C 0.3973(7) 0.0506(4) 0.2336(4) 0.0333(14) Uani 1 1 d . . .
H7 H 0.3931 0.0328 0.1729 0.040 Uiso 1 1 calc R . .
C8 C 0.6933(6) 0.0621(4) 0.5550(4) 0.0274(13) Uani 1 1 d . . .
C9 C 0.5906(6) 0.0454(5) 0.6044(4) 0.0322(14) Uani 1 1 d . . .
H9 H 0.4971 0.0340 0.5716 0.039 Uiso 1 1 calc R . .
C10 C 0.6242(6) 0.0453(4) 0.7018(4) 0.0282(12) Uani 1 1 d . . .
H10 H 0.5540 0.0331 0.7334 0.034 Uiso 1 1 calc R . .
C11 C 0.7624(6) 0.0635(4) 0.7516(3) 0.0237(12) Uani 1 1 d . . .
C12 C 0.8665(6) 0.0792(5) 0.7039(4) 0.0303(12) Uani 1 1 d . . .
H12 H 0.9603 0.0893 0.7372 0.036 Uiso 1 1 calc R . .
C13 C 0.8323(6) 0.0802(5) 0.6060(4) 0.0307(13) Uani 1 1 d . . .
H13 H 0.9025 0.0930 0.5746 0.037 Uiso 1 1 calc R . .
C14 C 0.7992(6) 0.0675(4) 0.8554(4) 0.0246(11) Uani 1 1 d . . .
C15 C 0.4843(6) 0.8595(4) 0.0688(4) 0.0268(12) Uani 1 1 d . . .
C16 C 0.5692(6) 0.8240(4) 0.1586(4) 0.0232(11) Uani 1 1 d . . .
C17 C 0.5400(6) 0.7464(4) 0.1852(4) 0.0273(12) Uani 1 1 d . . .
H17 H 0.4660 0.7163 0.1475 0.033 Uiso 1 1 calc R . .
C18 C 0.6215(7) 0.7132(4) 0.2687(4) 0.0304(13) Uani 1 1 d . . .
H18 H 0.6004 0.6612 0.2867 0.037 Uiso 1 1 calc R . .
C19 C 0.7335(6) 0.7567(4) 0.3253(4) 0.0270(12) Uani 1 1 d . . .
C20 C 0.7688(6) 0.8330(4) 0.2949(4) 0.0289(13) Uani 1 1 d . . .
H20 H 0.8472 0.8616 0.3299 0.035 Uiso 1 1 calc R . .
C21 C 0.6867(6) 0.8656(4) 0.2128(4) 0.0257(12) Uani 1 1 d . . .
H21 H 0.7104 0.9165 0.1931 0.031 Uiso 1 1 calc R . .
C22 C 0.8884(6) 0.7576(4) 0.4893(3) 0.0230(11) Uani 1 1 d . . .
C23 C 0.9787(6) 0.7071(4) 0.5562(4) 0.0267(12) Uani 1 1 d . . .
H23 H 0.9833 0.6514 0.5451 0.032 Uiso 1 1 calc R . .
C24 C 1.0610(6) 0.7408(4) 0.6388(4) 0.0259(12) Uani 1 1 d . . .
H24 H 1.1189 0.7071 0.6831 0.031 Uiso 1 1 calc R . .
C25 C 1.0582(6) 0.8232(4) 0.6560(3) 0.0220(11) Uani 1 1 d . . .
C26 C 0.9672(6) 0.8730(4) 0.5904(4) 0.0257(12) Uani 1 1 d . . .
H26 H 0.9651 0.9289 0.6009 0.031 Uiso 1 1 calc R . .
C27 C 0.8800(6) 0.8397(4) 0.5099(4) 0.0254(12) Uani 1 1 d . . .
H27 H 0.8149 0.8728 0.4690 0.030 Uiso 1 1 calc R . .
C28 C 1.1523(6) 0.8594(4) 0.7427(4) 0.0239(12) Uani 1 1 d . . .
C29 C 0.0000(7) -0.0987(4) 0.1190(5) 0.0399(16) Uani 1 1 d . . .
H29 H 0.0755 -0.0656 0.1496 0.048 Uiso 1 1 calc R . .
C30 C -0.0995(8) -0.2350(5) 0.0901(6) 0.0470(17) Uani 1 1 d . . .
H30A H -0.1773 -0.2050 0.0511 0.071 Uiso 1 1 calc R . .
H30B H -0.1334 -0.2639 0.1372 0.071 Uiso 1 1 calc R . .
H30C H -0.0625 -0.2731 0.0524 0.071 Uiso 1 1 calc R . .
C31 C 0.1430(13) -0.2130(6) 0.1938(7) 0.084(4) Uani 1 1 d . . .
H31A H 0.2192 -0.1738 0.2029 0.126 Uiso 1 1 calc R . .
H31B H 0.1693 -0.2607 0.1641 0.126 Uiso 1 1 calc R . .
H31C H 0.1261 -0.2276 0.2534 0.126 Uiso 1 1 calc R . .
C32 C 0.6363(7) 0.8764(4) -0.1423(5) 0.0334(13) Uani 1 1 d . . .
H32 H 0.6724 0.8897 -0.0795 0.040 Uiso 1 1 calc R . .
C33 C 0.6790(9) 0.8264(6) -0.2871(5) 0.054(2) Uani 1 1 d . . .
H33A H 0.5763 0.8229 -0.3038 0.082 Uiso 1 1 calc R . .
H33B H 0.7191 0.7741 -0.2949 0.082 Uiso 1 1 calc R . .
H33C H 0.7096 0.8655 -0.3269 0.082 Uiso 1 1 calc R . .
C34 C 0.8810(8) 0.8499(7) -0.1518(6) 0.063(3) Uani 1 1 d . . .
H34A H 0.8994 0.8646 -0.0868 0.095 Uiso 1 1 calc R . .
H34B H 0.9275 0.8881 -0.1841 0.095 Uiso 1 1 calc R . .
H34C H 0.9175 0.7962 -0.1574 0.095 Uiso 1 1 calc R . .
C35 C 0.4548(12) 0.8229(7) 0.4064(7) 0.074 Uani 1 1 d . . .
H35A H 0.4347 0.7715 0.3747 0.111 Uiso 1 1 calc R . .
H35B H 0.5392 0.8179 0.4568 0.111 Uiso 1 1 calc R . .
H35C H 0.4704 0.8636 0.3631 0.111 Uiso 1 1 calc R . .
C36 C 0.3148(13) 0.8077(7) 0.5282(7) 0.075 Uani 1 1 d . . .
H36A H 0.2738 0.7546 0.5134 0.112 Uiso 1 1 calc R . .
H36B H 0.2507 0.8408 0.5533 0.112 Uiso 1 1 calc R . .
H36C H 0.4049 0.8029 0.5736 0.112 Uiso 1 1 calc R . .
C37 C 0.2653(13) 0.9131(7) 0.4101(7) 0.076(3) Uani 1 1 d . . .
H37 H 0.2946 0.9420 0.3636 0.091 Uiso 1 1 calc R . .
Cd1 Cd -0.12168(4) 0.07619(2) 0.04861(2) 0.02073(12) Uani 1 1 d . . .
Cd2 Cd 0.33843(4) 0.92334(2) -0.10194(2) 0.02114(12) Uani 1 1 d . . .
N1 N 0.0145(7) -0.1783(4) 0.1353(5) 0.0496(15) Uani 1 1 d . . .
N2 N 0.7259(5) 0.8512(4) -0.1933(4) 0.0360(12) Uani 1 1 d . . .
N3 N 0.8121(6) 0.7211(3) 0.4078(3) 0.0323(11) Uani 1 1 d . . .
H3A H 0.8132 0.6687 0.4080 0.039 Uiso 1 1 calc RD . .
N4 N 0.6605(5) 0.0668(5) 0.4563(3) 0.0405(15) Uani 1 1 d . . .
H4A H 0.7343 0.0672 0.4330 0.049 Uiso 1 1 calc RD . .
N5 N 0.3377(6) 0.8459(5) 0.4427(4) 0.0452(15) Uani 1 1 d . . .
O1 O 0.0201(4) 0.0975(3) 0.2067(3) 0.0332(12) Uani 1 1 d . . .
O2 O 0.1363(4) 0.0801(4) 0.0973(2) 0.0354(10) Uani 1 1 d . . .
O3 O 0.9282(4) 0.0740(3) 0.9003(2) 0.0303(9) Uani 1 1 d . . .
O4 O 0.7021(4) 0.0659(4) 0.8997(3) 0.0327(11) Uani 1 1 d . . .
O5 O 0.3875(5) 0.8171(3) 0.0151(3) 0.0444(13) Uani 1 1 d . . .
O6 O 0.5072(4) 0.9316(4) 0.0454(3) 0.0309(10) Uani 1 1 d . . .
O7 O 1.2104(4) 0.8128(3) 0.8097(2) 0.0265(9) Uani 1 1 d . . .
O8 O 1.1733(5) 0.9360(3) 0.7480(3) 0.0312(10) Uani 1 1 d . . .
O9 O -0.1612(5) 0.2142(3) 0.0485(3) 0.0308(9) Uani 1 1 d . . .
H9A H -0.2146 0.2282 -0.0041 0.046 Uiso 1 1 d R . .
H9B H -0.2023 0.2261 0.0919 0.046 Uiso 1 1 d R . .
O10 O -0.3101(5) 0.0574(3) 0.1144(3) 0.0298(9) Uani 1 1 d . . .
H10A H -0.3951 0.0465 0.0661 0.045 Uiso 1 1 d R . .
H10B H -0.3241 0.1058 0.1478 0.045 Uiso 1 1 d R . .
O11 O 0.1593(5) 0.9727(3) -0.0422(3) 0.0360(10) Uani 1 1 d . . .
H11A H 0.1216 1.0138 -0.0740 0.054 Uiso 1 1 d R . .
H11C H 0.1932 0.9868 0.0145 0.054 Uiso 1 1 d R . .
O12 O 0.4112(5) 1.0542(3) -0.1214(3) 0.0334(10) Uani 1 1 d . . .
H12B H 0.3928 1.0844 -0.0789 0.050 Uiso 1 1 d R . .
H12C H 0.5009 1.0545 -0.1174 0.050 Uiso 1 1 d R . .
O13 O -0.1027(5) -0.0649(3) 0.0680(3) 0.0333(10) Uani 1 1 d . . .
O14 O 0.5058(5) 0.8822(3) -0.1775(3) 0.0393(11) Uani 1 1 d . . .
O15 O 0.1637(6) 0.9396(4) 0.4366(4) 0.0617(17) Uani 1 1 d . . .
O16 O 0.0909(5) 0.5234(3) 0.6417(3) 0.0416(11) Uani 1 1 d . . .
H16B H 0.0628 0.5197 0.5824 0.062 Uiso 1 1 d R . .
H16C H 0.0207 0.5148 0.6660 0.062 Uiso 1 1 d R . .
O17 O 0.2101(6) 0.0420(3) 0.6021(4) 0.0500(12) Uani 1 1 d . . .
H17A H 0.2130 0.0481 0.5452 0.075 Uiso 1 1 d R . .
H17B H 0.1755 -0.0046 0.6092 0.075 Uiso 1 1 d R . .
O18 O 0.4248(8) 0.6968(4) 0.8240(6) 0.080(2) Uani 1 1 d . . .
H18D H 0.5100 0.7094 0.8224 0.096 Uiso 1 1 d RD . .
H18B H 0.3809 0.7393 0.8349 0.120 Uiso 1 1 d R . .
O19 O 0.3491(9) 0.1573(5) 0.0149(5) 0.0738(18) Uani 1 1 d . . .
H19D H 0.2861 0.1349 0.0384 0.089 Uiso 1 1 d R . .
H19A H 0.4321 0.1472 0.0491 0.111 Uiso 1 1 d 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
C1 0.029(3) 0.027(3) 0.023(2) -0.003(2) -0.003(2) 0.003(2)
C2 0.029(3) 0.033(3) 0.016(2) 0.003(2) -0.001(2) 0.003(3)
C3 0.027(3) 0.035(3) 0.026(3) -0.002(2) 0.008(2) 0.003(2)
C4 0.032(3) 0.046(4) 0.020(2) -0.004(3) 0.005(2) 0.006(3)
C5 0.025(3) 0.047(4) 0.018(2) 0.006(3) 0.003(2) 0.004(3)
C6 0.024(3) 0.048(4) 0.033(3) -0.004(3) 0.011(2) 0.007(3)
C7 0.042(3) 0.043(4) 0.014(2) 0.002(2) 0.003(2) 0.004(3)
C8 0.030(3) 0.037(4) 0.012(2) 0.001(2) -0.003(2) 0.005(3)
C9 0.022(3) 0.048(4) 0.022(3) -0.001(3) -0.004(2) -0.002(3)
C10 0.021(2) 0.034(3) 0.032(3) 0.000(3) 0.010(2) -0.004(2)
C11 0.030(3) 0.024(3) 0.014(2) 0.000(2) -0.002(2) 0.004(2)
C12 0.022(2) 0.039(3) 0.026(2) 0.009(3) -0.002(2) 0.001(3)
C13 0.024(3) 0.046(4) 0.023(2) 0.006(3) 0.006(2) 0.005(3)
C14 0.035(3) 0.015(3) 0.023(2) 0.003(2) 0.005(2) 0.003(2)
C15 0.026(3) 0.025(3) 0.029(3) -0.001(2) 0.006(2) 0.000(2)
C16 0.029(3) 0.025(3) 0.014(2) -0.001(2) 0.001(2) 0.000(2)
C17 0.027(3) 0.027(3) 0.023(2) -0.004(2) -0.004(2) -0.008(2)
C18 0.038(3) 0.025(3) 0.024(3) 0.003(2) -0.001(2) -0.004(3)
C19 0.036(3) 0.022(3) 0.018(2) -0.001(2) -0.003(2) -0.001(2)
C20 0.029(3) 0.031(3) 0.022(3) -0.002(2) -0.002(2) -0.005(2)
C21 0.030(3) 0.024(3) 0.023(3) 0.002(2) 0.005(2) -0.003(2)
C22 0.025(2) 0.025(3) 0.015(2) 0.003(2) -0.002(2) -0.003(2)
C23 0.027(3) 0.027(3) 0.023(3) 0.004(2) 0.001(2) 0.002(2)
C24 0.028(3) 0.032(3) 0.015(2) 0.007(2) -0.001(2) 0.004(2)
C25 0.021(2) 0.029(3) 0.015(2) 0.004(2) 0.001(2) 0.001(2)
C26 0.029(3) 0.022(3) 0.025(3) -0.003(2) 0.005(2) -0.004(2)
C27 0.027(3) 0.028(3) 0.018(2) 0.005(2) 0.000(2) 0.004(2)
C28 0.019(2) 0.033(3) 0.020(2) -0.002(2) 0.007(2) 0.001(2)
C29 0.038(3) 0.034(4) 0.044(3) 0.000(3) 0.003(3) 0.001(3)
C30 0.048(4) 0.033(4) 0.060(4) -0.004(4) 0.012(3) -0.007(3)
C31 0.112(9) 0.040(5) 0.072(6) 0.005(5) -0.034(6) 0.004(5)
C32 0.036(3) 0.028(3) 0.037(3) -0.007(3) 0.010(3) -0.005(3)
C33 0.054(4) 0.068(6) 0.046(4) -0.015(4) 0.021(3) -0.003(4)
C34 0.031(4) 0.102(8) 0.059(5) -0.003(5) 0.014(3) 0.011(4)
C35 0.098 0.059 0.066 -0.002 0.023 -0.014
C36 0.101 0.059 0.066 -0.002 0.023 -0.014
C37 0.107(8) 0.057(6) 0.067(5) 0.001(5) 0.029(6) -0.010(6)
Cd1 0.01928(19) 0.0250(2) 0.01667(18) -0.00081(15) 0.00189(13) 0.00161(15)
Cd2 0.01806(18) 0.0245(2) 0.01932(19) 0.00112(15) 0.00164(13) -0.00051(15)
N1 0.050(4) 0.026(3) 0.072(4) 0.007(3) 0.015(3) 0.005(3)
N2 0.027(2) 0.038(3) 0.046(3) -0.009(3) 0.017(2) 0.002(2)
N3 0.043(3) 0.017(3) 0.027(2) 0.002(2) -0.011(2) -0.003(2)
N4 0.027(2) 0.079(5) 0.015(2) 0.004(3) 0.0046(18) -0.001(3)
N5 0.037(3) 0.056(4) 0.047(3) 0.009(3) 0.019(3) 0.006(3)
O1 0.024(2) 0.042(3) 0.0287(19) 0.0015(19) -0.0033(16) 0.0028(18)
O2 0.0306(18) 0.052(3) 0.0183(18) -0.006(2) -0.0037(15) 0.004(2)
O3 0.0236(18) 0.047(3) 0.0176(16) -0.002(2) -0.0001(14) 0.002(2)
O4 0.0247(18) 0.053(4) 0.0203(17) 0.000(2) 0.0060(15) 0.000(2)
O5 0.055(3) 0.038(3) 0.026(2) 0.009(2) -0.018(2) -0.016(2)
O6 0.035(2) 0.024(3) 0.0277(18) 0.004(2) -0.0040(16) -0.009(2)
O7 0.0237(19) 0.037(2) 0.0158(17) 0.0048(17) -0.0012(15) -0.0023(17)
O8 0.034(2) 0.026(3) 0.0285(19) -0.0020(19) -0.0007(16) -0.003(2)
O9 0.033(2) 0.029(2) 0.028(2) -0.0010(17) 0.0034(16) 0.0047(19)
O10 0.0339(19) 0.023(2) 0.035(2) -0.0058(17) 0.0132(16) -0.0057(17)
O11 0.030(2) 0.049(3) 0.029(2) -0.0032(19) 0.0078(16) 0.012(2)
O12 0.033(2) 0.029(2) 0.038(2) 0.0082(18) 0.0081(17) 0.0016(17)
O13 0.037(2) 0.027(2) 0.0368(19) 0.008(2) 0.0097(18) 0.0067(19)
O14 0.028(2) 0.051(3) 0.040(2) -0.008(2) 0.0110(18) 0.000(2)
O15 0.056(3) 0.069(5) 0.068(3) 0.011(3) 0.031(3) 0.024(3)
O16 0.043(2) 0.042(3) 0.043(2) 0.005(2) 0.017(2) 0.005(2)
O17 0.060(3) 0.034(3) 0.055(3) 0.006(2) 0.012(2) -0.005(2)
O18 0.073(4) 0.054(4) 0.117(6) 0.013(4) 0.032(4) 0.013(3)
O19 0.100(5) 0.065(5) 0.066(4) 0.007(4) 0.037(3) 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
C1 O2 1.256(7) . ?
C1 O1 1.262(8) . ?
C1 C2 1.496(7) . ?
C2 C7 1.380(9) . ?
C2 C3 1.402(8) . ?
C3 C4 1.358(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(8) . ?
C4 H4 0.9300 . ?
C5 N4 1.351(7) . ?
C5 C6 1.398(8) . ?
C6 C7 1.358(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.388(9) . ?
C8 C13 1.396(8) . ?
C8 N4 1.410(7) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(8) . ?
C11 C14 1.481(7) . ?
C12 C13 1.396(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.259(7) . ?
C14 O4 1.262(7) . ?
C15 O6 1.265(9) . ?
C15 O5 1.272(8) . ?
C15 C16 1.491(8) . ?
C16 C17 1.380(9) . ?
C16 C21 1.392(8) . ?
C17 C18 1.397(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(8) . ?
C18 H18 0.9300 . ?
C19 N3 1.391(7) . ?
C19 C20 1.399(9) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N3 1.381(7) . ?
C22 C27 1.386(9) . ?
C22 C23 1.412(8) . ?
C23 C24 1.393(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(8) . ?
C25 C28 1.496(7) . ?
C26 C27 1.387(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O7 1.264(7) . ?
C28 O8 1.272(9) . ?
C28 Cd2 2.744(6) 1_656 ?
C29 O13 1.219(8) . ?
C29 N1 1.328(10) . ?
C29 H29 0.9300 . ?
C30 N1 1.467(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N1 1.440(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O14 1.239(8) . ?
C32 N2 1.338(9) . ?
C32 H32 0.9300 . ?
C33 N2 1.404(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N2 1.467(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N5 1.410(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N5 1.467(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O15 1.217(13) . ?
C37 N5 1.330(14) . ?
C37 H37 0.9300 . ?
Cd1 O10 2.272(4) . ?
Cd1 O9 2.296(5) . ?
Cd1 O13 2.333(5) . ?
Cd1 O3 2.345(4) 1_454 ?
Cd1 O2 2.409(4) . ?
Cd1 O1 2.417(4) . ?
Cd1 O4 2.427(4) 1_454 ?
Cd2 O11 2.264(4) . ?
Cd2 O14 2.269(4) . ?
Cd2 O12 2.297(4) . ?
Cd2 O6 2.374(4) . ?
Cd2 O7 2.390(4) 1_454 ?
Cd2 O8 2.393(4) 1_454 ?
Cd2 O5 2.414(5) . ?
Cd2 C28 2.744(6) 1_454 ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
O3 Cd1 2.345(4) 1_656 ?
O4 Cd1 2.427(4) 1_656 ?
O7 Cd2 2.390(4) 1_656 ?
O8 Cd2 2.393(4) 1_656 ?
O9 H9A 0.8501 . ?
O9 H9B 0.8499 . ?
O10 H10A 0.9600 . ?
O10 H10B 0.9599 . ?
O11 H11A 0.8501 . ?
O11 H11C 0.8498 . ?
O12 H12B 0.8499 . ?
O12 H12C 0.8501 . ?
O16 H16B 0.8500 . ?
O16 H16C 0.8500 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?
O18 H18D 0.8499 . ?
O18 H18B 0.8500 . ?
O19 H19D 0.8501 . ?
O19 H19A 0.8500 . ?
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
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 118.5(5) . . ?
O1 C1 C2 120.6(5) . . ?
C7 C2 C3 117.7(5) . . ?
C7 C2 C1 121.9(5) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N4 C5 C6 120.4(5) . . ?
N4 C5 C4 121.7(5) . . ?
C6 C5 C4 117.8(5) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C13 118.0(5) . . ?
C9 C8 N4 122.7(5) . . ?
C13 C8 N4 119.1(5) . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 C14 119.6(5) . . ?
C10 C11 C14 120.9(5) . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.4(5) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O3 C14 O4 119.3(5) . . ?
O3 C14 C11 120.1(5) . . ?
O4 C14 C11 120.6(5) . . ?
O6 C15 O5 119.5(5) . . ?
O6 C15 C16 120.8(5) . . ?
O5 C15 C16 119.7(6) . . ?
C17 C16 C21 118.9(5) . . ?
C17 C16 C15 120.4(5) . . ?
C21 C16 C15 120.5(5) . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 N3 119.0(6) . . ?
C18 C19 C20 118.8(5) . . ?
N3 C19 C20 122.1(5) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 121.5(6) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N3 C22 C27 124.3(5) . . ?
N3 C22 C23 117.2(6) . . ?
C27 C22 C23 118.5(5) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 C28 120.8(5) . . ?
C26 C25 C28 120.2(5) . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C22 C27 C26 120.9(5) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
O7 C28 O8 121.1(5) . . ?
O7 C28 C25 119.1(5) . . ?
O8 C28 C25 119.9(5) . . ?
O7 C28 Cd2 60.5(3) . 1_656 ?
O8 C28 Cd2 60.7(3) . 1_656 ?
C25 C28 Cd2 176.7(4) . 1_656 ?
O13 C29 N1 126.3(7) . . ?
O13 C29 H29 116.8 . . ?
N1 C29 H29 116.8 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 C32 N2 121.0(6) . . ?
O14 C32 H32 119.5 . . ?
N2 C32 H32 119.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 N5 124.8(10) . . ?
O15 C37 H37 117.6 . . ?
N5 C37 H37 117.6 . . ?
O10 Cd1 O9 89.13(16) . . ?
O10 Cd1 O13 81.98(15) . . ?
O9 Cd1 O13 170.48(14) . . ?
O10 Cd1 O3 139.33(14) . 1_454 ?
O9 Cd1 O3 94.92(18) . 1_454 ?
O13 Cd1 O3 94.06(17) . 1_454 ?
O10 Cd1 O2 138.30(14) . . ?
O9 Cd1 O2 97.58(18) . . ?
O13 Cd1 O2 86.91(17) . . ?
O3 Cd1 O2 81.27(12) 1_454 . ?
O10 Cd1 O1 86.07(15) . . ?
O9 Cd1 O1 84.97(15) . . ?
O13 Cd1 O1 90.99(16) . . ?
O3 Cd1 O1 134.59(14) 1_454 . ?
O2 Cd1 O1 53.95(14) . . ?
O10 Cd1 O4 85.46(14) . 1_454 ?
O9 Cd1 O4 89.36(18) . 1_454 ?
O13 Cd1 O4 93.32(19) . 1_454 ?
O3 Cd1 O4 54.22(12) 1_454 1_454 ?
O2 Cd1 O4 135.43(12) . 1_454 ?
O1 Cd1 O4 169.87(14) . 1_454 ?
O11 Cd2 O14 173.22(17) . . ?
O11 Cd2 O12 89.87(18) . . ?
O14 Cd2 O12 86.76(18) . . ?
O11 Cd2 O6 92.32(16) . . ?
O14 Cd2 O6 93.19(16) . . ?
O12 Cd2 O6 84.23(17) . . ?
O11 Cd2 O7 98.20(16) . 1_454 ?
O14 Cd2 O7 80.82(16) . 1_454 ?
O12 Cd2 O7 140.64(14) . 1_454 ?
O6 Cd2 O7 133.37(17) . 1_454 ?
O11 Cd2 O8 86.01(15) . 1_454 ?
O14 Cd2 O8 87.97(16) . 1_454 ?
O12 Cd2 O8 87.57(16) . 1_454 ?
O6 Cd2 O8 171.6(2) . 1_454 ?
O7 Cd2 O8 54.99(16) 1_454 1_454 ?
O11 Cd2 O5 90.97(19) . . ?
O14 Cd2 O5 95.5(2) . . ?
O12 Cd2 O5 138.69(15) . . ?
O6 Cd2 O5 54.48(17) . . ?
O7 Cd2 O5 79.93(14) 1_454 . ?
O8 Cd2 O5 133.68(16) 1_454 . ?
O11 Cd2 C28 93.22(16) . 1_454 ?
O14 Cd2 C28 82.82(16) . 1_454 ?
O12 Cd2 C28 114.20(17) . 1_454 ?
O6 Cd2 C28 160.74(19) . 1_454 ?
O7 Cd2 C28 27.41(17) 1_454 1_454 ?
O8 Cd2 C28 27.61(19) 1_454 1_454 ?
O5 Cd2 C28 106.98(17) . 1_454 ?
C29 N1 C31 122.2(7) . . ?
C29 N1 C30 120.5(7) . . ?
C31 N1 C30 117.2(7) . . ?
C32 N2 C33 122.9(6) . . ?
C32 N2 C34 120.0(6) . . ?
C33 N2 C34 117.1(6) . . ?
C22 N3 C19 129.5(6) . . ?
C22 N3 H3A 115.2 . . ?
C19 N3 H3A 115.2 . . ?
C5 N4 C8 131.4(5) . . ?
C5 N4 H4A 114.3 . . ?
C8 N4 H4A 114.3 . . ?
C37 N5 C35 118.7(8) . . ?
C37 N5 C36 119.3(8) . . ?
C35 N5 C36 120.7(8) . . ?
C1 O1 Cd1 92.1(3) . . ?
C1 O2 Cd1 92.7(3) . . ?
C14 O3 Cd1 95.2(3) . 1_656 ?
C14 O4 Cd1 91.3(3) . 1_656 ?
C15 O5 Cd2 91.9(4) . . ?
C15 O6 Cd2 94.0(4) . . ?
C28 O7 Cd2 92.1(4) . 1_656 ?
C28 O8 Cd2 91.7(3) . 1_656 ?
Cd1 O9 H9A 109.3 . . ?
Cd1 O9 H9B 109.4 . . ?
H9A O9 H9B 109.5 . . ?
Cd1 O10 H10A 109.5 . . ?
Cd1 O10 H10B 109.3 . . ?
H10A O10 H10B 109.5 . . ?
Cd2 O11 H11A 109.4 . . ?
Cd2 O11 H11C 109.4 . . ?
H11A O11 H11C 109.5 . . ?
Cd2 O12 H12B 109.2 . . ?
Cd2 O12 H12C 109.4 . . ?
H12B O12 H12C 109.5 . . ?
C29 O13 Cd1 123.7(5) . . ?
C32 O14 Cd2 125.8(4) . . ?
H16B O16 H16C 109.5 . . ?
H17A O17 H17B 109.5 . . ?
H18D O18 H18B 109.5 . . ?
H19D O19 H19A 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.133