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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 817538'
#TrackingRef 'Cif.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C408 H700 Cd30 N60 O194'
_chemical_formula_sum            'C408 H700 Cd30 N60 O194'
_chemical_formula_weight         12922.28
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           tetragonal
_symmetry_space_group_name_H-M   'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, x, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, -x, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
_cell_length_a                   28.3550(2)
_cell_length_b                   28.3550(2)
_cell_length_c                   33.1880(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26683.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11003
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      63.68
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13120
_exptl_absorpt_coefficient_mu    10.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67365
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         63.68
_reflns_number_total             11003
_reflns_number_gt                7868
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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^)+(0.0200P)^2^+865.0627P] 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         11003
_refine_ls_number_parameters     701
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2394
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.197
_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 0.45449(3) 0.41803(4) 0.39577(4) 0.0367(3) Uani 1 1 d . . .
Cd2 Cd 0.36568(3) 0.38217(3) 0.46523(4) 0.0357(3) Uani 1 1 d . . .
Cd3 Cd 0.2500 0.2500 0.52018(7) 0.0349(5) Uani 1 4 d S . .
Cd4 Cd 0.58195(6) 0.31095(5) 0.23630(4) 0.0692(5) Uani 1 1 d . . .
Cd5 Cd 0.48594(8) 0.48594(8) 0.2500 0.0813(8) Uani 0.80 2 d SP . .
C1 C 0.5759(6) 0.2826(6) 0.5509(6) 0.052(5) Uani 1 1 d . . .
H1A H 0.5985 0.2669 0.5342 0.079 Uiso 1 1 calc R . .
H1B H 0.5588 0.2597 0.5664 0.079 Uiso 1 1 calc R . .
H1C H 0.5919 0.3039 0.5688 0.079 Uiso 1 1 calc R . .
C2 C 0.5420(5) 0.3099(5) 0.5249(5) 0.037(4) Uani 1 1 d . . .
C3 C 0.5455(5) 0.3067(5) 0.4826(5) 0.038(4) Uani 1 1 d . . .
H3 H 0.5693 0.2886 0.4711 0.045 Uiso 1 1 calc R . .
C4 C 0.5132(5) 0.3304(5) 0.4579(5) 0.034(3) Uani 1 1 d . . .
C5 C 0.4765(5) 0.3531(5) 0.4750(5) 0.037(4) Uani 1 1 d . . .
C6 C 0.4746(4) 0.3601(5) 0.5176(5) 0.032(3) Uani 1 1 d . . .
C7 C 0.5074(5) 0.3348(5) 0.5410(5) 0.037(4) Uani 1 1 d . . .
H7 H 0.5045 0.3355 0.5689 0.044 Uiso 1 1 calc R . .
C8 C 0.5158(6) 0.3232(5) 0.4131(5) 0.041(4) Uani 1 1 d . . .
H8A H 0.5429 0.3034 0.4077 0.049 Uiso 1 1 calc R . .
H8B H 0.4880 0.3056 0.4051 0.049 Uiso 1 1 calc R . .
C9 C 0.4382(5) 0.3923(5) 0.5367(5) 0.038(4) Uani 1 1 d . . .
H9A H 0.4465 0.3965 0.5648 0.045 Uiso 1 1 calc R . .
H9B H 0.4403 0.4229 0.5238 0.045 Uiso 1 1 calc R . .
C10 C 0.5674(6) 0.3872(6) 0.3854(6) 0.055(5) Uani 1 1 d . . .
H10A H 0.5898 0.3631 0.3774 0.066 Uiso 1 1 calc R . .
H10B H 0.5679 0.4115 0.3648 0.066 Uiso 1 1 calc R . .
C11 C 0.5840(5) 0.4084(6) 0.4237(6) 0.049(4) Uani 1 1 d . . .
H11A H 0.6149 0.4222 0.4191 0.059 Uiso 1 1 calc R . .
H11B H 0.5879 0.3834 0.4433 0.059 Uiso 1 1 calc R . .
C12 C 0.5518(5) 0.4465(6) 0.4420(5) 0.043(4) Uani 1 1 d . . .
H12A H 0.5229 0.4319 0.4515 0.051 Uiso 1 1 calc R . .
H12B H 0.5674 0.4606 0.4651 0.051 Uiso 1 1 calc R . .
C13 C 0.5397(5) 0.4850(5) 0.4119(5) 0.039(4) Uani 1 1 d . . .
H13A H 0.5515 0.4761 0.3855 0.047 Uiso 1 1 calc R . .
H13B H 0.5551 0.5141 0.4198 0.047 Uiso 1 1 calc R . .
C14 C 0.3569(5) 0.4085(5) 0.5571(5) 0.035(4) Uani 1 1 d . . .
H14A H 0.3699 0.4131 0.5838 0.042 Uiso 1 1 calc R . .
H14B H 0.3266 0.3930 0.5603 0.042 Uiso 1 1 calc R . .
C15 C 0.3483(5) 0.4573(4) 0.5382(5) 0.035(4) Uani 1 1 d . . .
H15A H 0.3594 0.4813 0.5568 0.042 Uiso 1 1 calc R . .
H15B H 0.3669 0.4598 0.5138 0.042 Uiso 1 1 calc R . .
C16 C 0.2967(5) 0.4676(6) 0.5280(6) 0.049(5) Uani 1 1 d . . .
H16A H 0.2794 0.4703 0.5531 0.059 Uiso 1 1 calc R . .
H16B H 0.2954 0.4982 0.5149 0.059 Uiso 1 1 calc R . .
C17 C 0.2710(5) 0.4330(6) 0.5017(6) 0.055(5) Uani 1 1 d . . .
H17A H 0.2686 0.4033 0.5161 0.066 Uiso 1 1 calc R . .
H17B H 0.2393 0.4445 0.4973 0.066 Uiso 1 1 calc R . .
C18 C 0.2966(5) 0.4646(5) 0.4344(6) 0.045(4) Uani 1 1 d . . .
H18A H 0.2660 0.4800 0.4336 0.054 Uiso 1 1 calc R . .
H18B H 0.3030 0.4530 0.4074 0.054 Uiso 1 1 calc R . .
C19 C 0.4678(5) 0.5117(5) 0.4484(5) 0.037(4) Uani 1 1 d . . .
H19A H 0.4856 0.5395 0.4560 0.045 Uiso 1 1 calc R . .
H19B H 0.4728 0.4881 0.4691 0.045 Uiso 1 1 calc R . .
C20 C 0.4145(5) 0.5248(5) 0.4477(5) 0.034(3) Uani 1 1 d . . .
C21 C 0.3820(5) 0.4894(5) 0.4403(5) 0.038(4) Uani 1 1 d . . .
C22 C 0.3335(5) 0.5018(5) 0.4446(5) 0.035(4) Uani 1 1 d . . .
C23 C 0.3210(5) 0.5472(5) 0.4581(5) 0.037(4) Uani 1 1 d . . .
H23 H 0.2894 0.5543 0.4623 0.044 Uiso 1 1 calc R . .
C24 C 0.3555(5) 0.5819(5) 0.4654(5) 0.041(4) Uani 1 1 d . . .
C25 C 0.4022(5) 0.5694(5) 0.4613(5) 0.039(4) Uani 1 1 d . . .
H25 H 0.4257 0.5910 0.4676 0.047 Uiso 1 1 calc R . .
C26 C 0.3394(6) 0.6301(6) 0.4774(6) 0.055(5) Uani 1 1 d . . .
H26A H 0.3055 0.6308 0.4785 0.083 Uiso 1 1 calc R . .
H26B H 0.3502 0.6528 0.4580 0.083 Uiso 1 1 calc R . .
H26C H 0.3519 0.6378 0.5035 0.083 Uiso 1 1 calc R . .
C27 C 0.5102(7) 0.3488(7) 0.3456(6) 0.066(6) Uani 1 1 d . . .
H27A H 0.5297 0.3214 0.3406 0.080 Uiso 1 1 calc R . .
H27B H 0.5195 0.3731 0.3266 0.080 Uiso 1 1 calc R . .
C28 C 0.4584(9) 0.3356(9) 0.3376(9) 0.093(8) Uani 1 1 d . . .
C29 C 0.3812(5) 0.3281(5) 0.5481(5) 0.034(3) Uani 1 1 d . . .
H29A H 0.3789 0.3278 0.5773 0.041 Uiso 1 1 calc R . .
H29B H 0.4085 0.3095 0.5406 0.041 Uiso 1 1 calc R . .
C30 C 0.3381(4) 0.3055(5) 0.5309(5) 0.030(3) Uani 1 1 d . . .
C31 C 0.2855(7) 0.3626(8) 0.4089(7) 0.072(6) Uani 1 1 d . . .
C32 C 0.2635(7) 0.3888(7) 0.4431(7) 0.070(6) Uani 1 1 d . . .
H54A H 0.2351 0.4043 0.4334 0.084 Uiso 1 1 calc R . .
H54B H 0.2540 0.3663 0.4635 0.084 Uiso 1 1 calc R . .
C33 C 0.4771(5) 0.5261(6) 0.3756(5) 0.044(4) Uani 1 1 d . . .
H33A H 0.5004 0.5511 0.3755 0.052 Uiso 1 1 calc R . .
H33B H 0.4463 0.5403 0.3792 0.052 Uiso 1 1 calc R . .
C34 C 0.4786(5) 0.5003(6) 0.3361(6) 0.050(5) Uani 1 1 d . . .
C35 C 0.7002(11) 0.2013(12) 0.0682(7) 0.142(14) Uani 1 1 d . . .
H35A H 0.7246 0.1782 0.0720 0.213 Uiso 1 1 calc R . .
H35B H 0.7141 0.2305 0.0598 0.213 Uiso 1 1 calc R . .
H35C H 0.6786 0.1905 0.0480 0.213 Uiso 1 1 calc R . .
C36 C 0.6740(8) 0.2086(11) 0.1076(8) 0.092(9) Uani 1 1 d . . .
C37 C 0.6849(8) 0.1852(13) 0.1459(7) 0.125(13) Uani 1 1 d . . .
H37 H 0.7093 0.1633 0.1462 0.150 Uiso 1 1 calc R . .
C38 C 0.6611(7) 0.1936(12) 0.1816(7) 0.111(11) Uani 1 1 d . . .
C39 C 0.6240(6) 0.2282(8) 0.1787(5) 0.061(5) Uani 1 1 d . . .
C40 C 0.6117(8) 0.2510(8) 0.1432(6) 0.067(6) Uani 1 1 d . . .
C41 C 0.6368(9) 0.2394(9) 0.1079(7) 0.087(8) Uani 1 1 d . . .
H41 H 0.6277 0.2533 0.0837 0.104 Uiso 1 1 calc R . .
C42 C 0.5679(8) 0.2834(7) 0.1435(5) 0.067(6) Uani 1 1 d . . .
H42A H 0.5594 0.2904 0.1158 0.080 Uiso 1 1 calc R . .
H42B H 0.5418 0.2660 0.1553 0.080 Uiso 1 1 calc R . .
C43 C 0.6742(7) 0.3297(9) 0.2783(6) 0.108(11) Uani 1 1 d D . .
H43A H 0.6819 0.3047 0.2594 0.130 Uiso 1 1 calc R . .
H43B H 0.7029 0.3476 0.2827 0.130 Uiso 1 1 calc R . .
C44 C 0.5975(11) 0.3669(8) 0.1487(6) 0.092(9) Uani 1 1 d . . .
H44A H 0.5912 0.3954 0.1639 0.110 Uiso 1 1 calc R . .
H44B H 0.5874 0.3719 0.1211 0.110 Uiso 1 1 calc R . .
C45 C 0.6470(10) 0.3563(10) 0.1497(8) 0.099(8) Uani 1 1 d U . .
H45A H 0.6629 0.3837 0.1386 0.118 Uiso 1 1 calc R . .
H45B H 0.6518 0.3309 0.1307 0.118 Uiso 1 1 calc R . .
C46 C 0.6748(10) 0.3426(10) 0.1881(8) 0.106(9) Uani 1 1 d U . .
H46A H 0.7083 0.3410 0.1823 0.127 Uiso 1 1 calc R . .
H46B H 0.6645 0.3122 0.1980 0.127 Uiso 1 1 calc R . .
C47 C 0.6647(10) 0.3817(10) 0.2199(8) 0.106(9) Uani 1 1 d U . .
H47A H 0.6944 0.3956 0.2284 0.128 Uiso 1 1 calc R . .
H47B H 0.6460 0.4064 0.2075 0.128 Uiso 1 1 calc R . .
C48 C 0.5226(11) 0.3532(11) 0.1679(9) 0.111(9) Uani 1 1 d U . .
H48A H 0.5261 0.3844 0.1794 0.133 Uiso 1 1 calc R . .
H48B H 0.5102 0.3568 0.1408 0.133 Uiso 1 1 calc R . .
C49 C 0.4875(11) 0.3256(10) 0.1928(9) 0.098(8) Uani 1 1 d U . .
C50 C 0.6150(7) 0.4039(7) 0.2817(6) 0.065(5) Uani 1 1 d DU . .
H50A H 0.6117 0.3940 0.3096 0.079 Uiso 1 1 calc R . .
H50B H 0.6356 0.4312 0.2812 0.079 Uiso 1 1 calc R . .
C51 C 0.5737(7) 0.4159(10) 0.2679(8) 0.086(7) Uani 1 1 d DU . .
N1 N 0.5193(5) 0.3657(4) 0.3862(4) 0.044(3) Uani 1 1 d . . .
N2 N 0.3884(3) 0.3765(3) 0.5348(3) 0.025(2) Uani 1 1 d . . .
N3 N 0.2932(4) 0.4237(4) 0.4616(5) 0.041(3) Uani 1 1 d . . .
N4 N 0.4868(4) 0.4932(4) 0.4093(4) 0.032(3) Uani 1 1 d . . .
N5 N 0.5731(9) 0.3287(6) 0.1656(4) 0.094(8) Uani 1 1 d . . .
N6 N 0.6386(8) 0.3628(8) 0.2571(7) 0.099(6) Uani 1 1 d DU . .
O1 O 0.4424(3) 0.3728(4) 0.4525(3) 0.040(3) Uani 1 1 d . . .
O2 O 0.3922(3) 0.4471(3) 0.4277(4) 0.043(3) Uani 1 1 d . . .
O3 O 0.4247(5) 0.3610(5) 0.3555(4) 0.075(4) Uani 1 1 d . . .
O4 O 0.4506(9) 0.3002(9) 0.3144(8) 0.174(11) Uani 1 1 d . . .
O5 O 0.3233(3) 0.3190(4) 0.4967(4) 0.045(3) Uani 1 1 d . . .
O6 O 0.3207(4) 0.2719(3) 0.5495(4) 0.047(3) Uani 1 1 d . . .
O7 O 0.3317(5) 0.3525(5) 0.4084(4) 0.076(4) Uani 1 1 d . . .
O8 O 0.2594(8) 0.3512(7) 0.3783(8) 0.171(12) Uani 1 1 d . . .
O9 O 0.4715(4) 0.4560(4) 0.3345(3) 0.053(3) Uani 1 1 d . . .
O10 O 0.4824(5) 0.5264(4) 0.3059(4) 0.068(4) Uani 1 1 d . . .
O11 O 0.5988(5) 0.2349(5) 0.2115(3) 0.068(4) Uani 1 1 d . . .
O12 O 0.5535(8) 0.3883(5) 0.2511(5) 0.112(7) Uani 1 1 d . . .
O13 O 0.5655(9) 0.4575(7) 0.2797(6) 0.148(10) Uani 1 1 d . . .
O14 O 0.5051(6) 0.3010(5) 0.2263(5) 0.083(5) Uani 1 1 d . . .
O15 O 0.4448(9) 0.3304(13) 0.1847(9) 0.221(16) Uani 1 1 d . . .
O1W O 0.2500 0.2500 0.4500(8) 0.061(7) Uani 1 4 d S . .
Cd5' Cd 0.5024(8) 0.4450(4) 0.2621(5) 0.087(6) Uani 0.10 1 d P . .
O2W O 0.4305(6) 0.4305(6) 0.2500 0.160(13) Uani 1 2 d S . .
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 0.0254(5) 0.0301(5) 0.0547(7) 0.0080(5) 0.0021(5) -0.0021(4)
Cd2 0.0201(5) 0.0243(5) 0.0626(7) 0.0046(5) 0.0011(5) -0.0013(4)
Cd3 0.0208(6) 0.0208(6) 0.0632(14) 0.000 0.000 0.000
Cd4 0.0934(11) 0.0695(9) 0.0447(7) -0.0041(7) 0.0141(7) -0.0391(8)
Cd5 0.0810(12) 0.0810(12) 0.0819(19) -0.0020(12) 0.0020(12) 0.0010(16)
C1 0.032(9) 0.041(9) 0.084(13) 0.022(9) -0.020(9) -0.004(7)
C2 0.024(7) 0.028(8) 0.059(11) 0.009(7) -0.017(7) -0.006(6)
C3 0.018(7) 0.021(7) 0.075(12) 0.001(7) -0.003(7) -0.004(6)
C4 0.023(7) 0.025(7) 0.054(10) -0.001(7) 0.010(7) -0.003(6)
C5 0.012(7) 0.045(9) 0.052(10) -0.001(8) 0.004(7) 0.005(6)
C6 0.013(6) 0.019(7) 0.065(10) 0.008(7) 0.001(7) -0.008(5)
C7 0.032(8) 0.037(8) 0.041(9) 0.011(7) -0.001(7) -0.012(7)
C8 0.042(9) 0.012(7) 0.068(11) -0.004(7) 0.020(8) -0.002(6)
C9 0.021(7) 0.024(7) 0.069(11) -0.006(7) 0.002(7) -0.011(6)
C10 0.035(9) 0.034(9) 0.097(15) 0.006(10) 0.022(10) 0.015(7)
C11 0.027(8) 0.047(10) 0.074(12) -0.003(9) 0.012(8) -0.007(7)
C12 0.024(8) 0.047(10) 0.058(10) 0.011(8) -0.005(7) 0.001(7)
C13 0.015(7) 0.035(8) 0.068(11) -0.006(8) 0.011(7) 0.000(6)
C14 0.023(7) 0.028(8) 0.053(9) -0.012(7) 0.007(7) 0.014(6)
C15 0.027(7) 0.014(6) 0.065(11) -0.003(7) -0.007(7) -0.002(5)
C16 0.024(8) 0.044(9) 0.079(13) 0.010(9) 0.023(8) -0.007(7)
C17 0.019(8) 0.051(11) 0.095(14) 0.017(10) 0.000(9) 0.011(7)
C18 0.027(8) 0.033(9) 0.076(12) 0.006(8) -0.014(8) -0.010(7)
C19 0.018(7) 0.030(8) 0.064(11) -0.007(7) -0.005(7) 0.009(6)
C20 0.018(7) 0.034(8) 0.049(9) 0.013(7) -0.003(7) -0.003(6)
C21 0.022(7) 0.030(8) 0.062(11) 0.022(8) -0.007(7) -0.004(6)
C22 0.021(7) 0.039(9) 0.046(9) 0.015(7) 0.000(7) 0.000(6)
C23 0.014(7) 0.037(8) 0.060(10) 0.001(8) 0.005(7) -0.002(6)
C24 0.034(8) 0.036(8) 0.052(10) -0.002(8) 0.010(7) -0.003(7)
C25 0.025(7) 0.037(9) 0.056(10) 0.003(8) 0.004(7) -0.004(6)
C26 0.038(9) 0.048(10) 0.080(14) -0.008(10) 0.012(9) -0.008(8)
C27 0.063(13) 0.057(12) 0.080(15) 0.006(11) 0.025(11) 0.011(10)
C28 0.071(16) 0.075(16) 0.13(2) -0.037(17) -0.002(16) 0.013(13)
C29 0.036(8) 0.020(7) 0.045(9) -0.003(6) 0.004(7) -0.014(6)
C30 0.015(6) 0.022(7) 0.053(9) 0.011(7) -0.006(6) 0.009(5)
C31 0.049(12) 0.077(15) 0.088(17) 0.009(13) -0.005(12) -0.035(11)
C32 0.058(13) 0.047(11) 0.107(17) 0.007(12) 0.014(12) -0.017(9)
C33 0.022(8) 0.043(9) 0.066(11) 0.005(9) 0.010(8) 0.006(7)
C34 0.028(8) 0.054(11) 0.069(12) 0.023(10) -0.010(8) 0.005(8)
C35 0.16(3) 0.18(3) 0.083(19) -0.08(2) 0.07(2) -0.05(3)
C36 0.041(12) 0.16(3) 0.080(17) -0.052(17) 0.021(12) -0.028(14)
C37 0.046(13) 0.25(4) 0.075(17) -0.09(2) -0.019(12) 0.038(18)
C38 0.032(11) 0.22(3) 0.087(17) -0.07(2) -0.015(11) 0.052(15)
C39 0.042(10) 0.099(16) 0.043(10) -0.018(10) -0.003(9) 0.013(10)
C40 0.081(15) 0.067(13) 0.052(12) -0.009(10) 0.020(11) -0.036(12)
C41 0.099(19) 0.091(18) 0.069(14) -0.027(13) 0.018(14) -0.062(15)
C42 0.114(18) 0.053(12) 0.034(10) -0.007(9) 0.011(11) -0.021(12)
C43 0.066(15) 0.18(3) 0.078(16) -0.053(18) 0.049(13) -0.073(18)
C44 0.17(3) 0.057(13) 0.051(13) -0.003(11) 0.000(15) -0.039(16)
C45 0.107(11) 0.092(11) 0.097(11) -0.006(9) 0.004(9) -0.011(9)
C46 0.105(12) 0.110(12) 0.104(12) -0.009(9) 0.008(9) -0.013(9)
C47 0.109(12) 0.111(12) 0.099(11) -0.009(9) 0.011(9) -0.023(9)
C48 0.120(12) 0.105(12) 0.107(12) 0.002(9) 0.004(9) 0.000(9)
C49 0.100(11) 0.096(11) 0.100(11) -0.004(9) 0.000(9) -0.001(9)
C50 0.077(9) 0.064(9) 0.056(8) -0.013(7) 0.007(8) -0.009(8)
C51 0.084(10) 0.090(10) 0.084(10) -0.002(9) 0.007(8) -0.012(8)
N1 0.050(8) 0.027(7) 0.055(9) -0.009(6) 0.013(7) 0.009(6)
N2 0.010(5) 0.021(6) 0.044(6) -0.003(5) 0.000(5) 0.003(4)
N3 0.019(6) 0.024(6) 0.079(10) 0.005(7) -0.012(6) 0.002(5)
N4 0.018(6) 0.026(6) 0.052(8) -0.001(6) -0.002(5) -0.005(5)
N5 0.19(2) 0.071(12) 0.017(7) 0.006(8) 0.004(11) -0.057(14)
N6 0.093(9) 0.105(10) 0.100(10) 0.003(8) 0.014(8) -0.028(8)
O1 0.015(5) 0.045(6) 0.060(7) 0.025(5) 0.007(5) 0.001(4)
O2 0.020(5) 0.027(6) 0.083(8) 0.016(5) 0.007(5) -0.005(4)
O3 0.066(9) 0.075(10) 0.083(10) 0.007(8) 0.002(8) -0.019(8)
O4 0.17(2) 0.18(2) 0.18(2) -0.12(2) 0.026(19) -0.009(19)
O5 0.022(5) 0.033(6) 0.080(8) 0.002(6) 0.001(6) -0.007(4)
O6 0.031(6) 0.029(6) 0.081(8) 0.008(6) 0.000(6) -0.010(5)
O7 0.078(10) 0.069(9) 0.080(10) -0.002(8) -0.018(8) -0.030(8)
O8 0.145(19) 0.112(16) 0.26(3) -0.064(18) -0.13(2) 0.008(14)
O9 0.063(8) 0.050(7) 0.046(7) 0.010(6) 0.003(6) -0.003(6)
O10 0.100(11) 0.048(7) 0.054(8) 0.023(7) 0.020(8) 0.012(7)
O11 0.077(9) 0.091(11) 0.038(7) 0.003(7) 0.012(7) 0.026(8)
O12 0.20(2) 0.063(9) 0.069(9) -0.018(9) 0.023(12) -0.068(12)
O13 0.22(2) 0.078(13) 0.150(19) -0.062(13) 0.076(17) -0.057(14)
O14 0.101(12) 0.058(9) 0.091(11) -0.018(8) -0.001(9) 0.007(8)
O15 0.094(17) 0.35(5) 0.22(3) 0.01(3) -0.074(19) 0.04(2)
O1W 0.057(9) 0.057(9) 0.069(17) 0.000 0.000 0.000
Cd5' 0.177(19) 0.021(6) 0.062(9) 0.018(6) 0.008(11) 0.022(9)
O2W 0.148(19) 0.148(19) 0.18(3) -0.01(2) 0.01(2) -0.09(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.218(10) . ?
Cd1 O3 2.261(15) . ?
Cd1 O1 2.305(10) . ?
Cd1 O9 2.351(11) . ?
Cd1 N4 2.363(11) . ?
Cd1 N1 2.384(12) . ?
Cd2 O1 2.233(9) . ?
Cd2 O7 2.278(13) . ?
Cd2 O2 2.347(10) . ?
Cd2 N3 2.372(11) . ?
Cd2 O5 2.395(10) . ?
Cd2 N2 2.402(11) . ?
Cd3 O6 2.313(11) . ?
Cd3 O6 2.313(10) 8 ?
Cd3 O6 2.313(10) 2 ?
Cd3 O6 2.313(10) 7 ?
Cd3 O1W 2.33(3) . ?
Cd4 O11 2.218(13) 3 ?
Cd4 O14 2.222(17) . ?
Cd4 N6 2.28(2) . ?
Cd4 O11 2.356(14) . ?
Cd4 O12 2.389(17) . ?
Cd4 N5 2.414(14) . ?
Cd5 Cd5' 1.313(12) 6 ?
Cd5 Cd5' 1.313(13) . ?
Cd5 O10 2.184(13) . ?
Cd5 O10 2.184(13) 6 ?
Cd5 O2W 2.22(3) . ?
Cd5 O13 2.59(3) . ?
Cd5 O13 2.59(3) 6 ?
C1 C2 1.51(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.32(2) . ?
C2 C3 1.41(2) . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(19) . ?
C4 C8 1.50(2) . ?
C5 O1 1.341(17) . ?
C5 C6 1.43(2) . ?
C6 C7 1.41(2) . ?
C6 C9 1.52(2) . ?
C7 H7 0.9300 . ?
C8 N1 1.503(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.482(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.48(2) . ?
C10 N1 1.49(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.54(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N4 1.521(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.473(16) . ?
C14 C15 1.539(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.53(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.50(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.49(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.47(2) . ?
C18 C22 1.52(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N4 1.500(19) . ?
C19 C20 1.554(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.38(2) . ?
C20 C25 1.39(2) . ?
C21 O2 1.304(19) . ?
C21 C22 1.43(2) . ?
C22 C23 1.41(2) . ?
C23 C24 1.41(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 C26 1.50(2) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N1 1.45(2) . ?
C27 C28 1.54(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O4 1.28(3) . ?
C28 O3 1.34(3) . ?
C29 N2 1.455(16) . ?
C29 C30 1.495(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O6 1.238(16) . ?
C30 O5 1.271(18) . ?
C31 O8 1.30(3) . ?
C31 O7 1.34(2) . ?
C31 C32 1.49(3) . ?
C32 N3 1.44(2) . ?
C32 H54A 0.9700 . ?
C32 H54B 0.9700 . ?
C33 N4 1.483(19) . ?
C33 C34 1.50(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O10 1.25(2) . ?
C34 O9 1.27(2) . ?
C35 C36 1.52(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.37(4) . ?
C36 C37 1.47(4) . ?
C37 C38 1.38(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.44(3) . ?
C38 C43 1.53(3) 3 ?
C39 O11 1.32(2) . ?
C39 C40 1.39(3) . ?
C40 C41 1.41(3) . ?
C40 C42 1.54(3) . ?
C41 H41 0.9300 . ?
C42 N5 1.49(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C38 1.53(3) 3 ?
C43 N6 1.549(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N5 1.40(3) . ?
C44 C45 1.44(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.55(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.56(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N6 1.53(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.51(4) . ?
C48 N5 1.59(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O15 1.25(3) . ?
C49 O14 1.40(3) . ?
C50 C51 1.302(10) . ?
C50 N6 1.57(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 O12 1.12(3) . ?
C51 O13 1.26(3) . ?
C51 Cd5' 2.19(3) . ?
O9 Cd5' 2.575(19) . ?
O10 Cd5' 2.59(2) 6 ?
O11 Cd4 2.218(13) 3 ?
O12 Cd5' 2.20(3) . ?
O13 Cd5' 1.91(3) . ?
Cd5' O2W 2.12(3) . ?
Cd5' Cd5' 2.44(3) 6 ?
Cd5' O10 2.59(2) 6 ?
O2W Cd5' 2.12(3) 6 ?
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 Cd1 O3 104.5(5) . . ?
O2 Cd1 O1 72.5(4) . . ?
O3 Cd1 O1 91.7(5) . . ?
O2 Cd1 O9 113.9(4) . . ?
O3 Cd1 O9 83.9(5) . . ?
O1 Cd1 O9 172.9(4) . . ?
O2 Cd1 N4 83.2(4) . . ?
O3 Cd1 N4 154.5(5) . . ?
O1 Cd1 N4 113.8(4) . . ?
O9 Cd1 N4 70.8(4) . . ?
O2 Cd1 N1 155.4(4) . . ?
O3 Cd1 N1 76.3(5) . . ?
O1 Cd1 N1 82.9(4) . . ?
O9 Cd1 N1 90.7(4) . . ?
N4 Cd1 N1 106.8(4) . . ?
O1 Cd2 O7 102.3(5) . . ?
O1 Cd2 O2 71.4(3) . . ?
O7 Cd2 O2 89.2(5) . . ?
O1 Cd2 N3 153.4(4) . . ?
O7 Cd2 N3 77.0(5) . . ?
O2 Cd2 N3 82.0(4) . . ?
O1 Cd2 O5 118.8(4) . . ?
O7 Cd2 O5 82.6(5) . . ?
O2 Cd2 O5 168.1(4) . . ?
N3 Cd2 O5 87.6(4) . . ?
O1 Cd2 N2 84.9(4) . . ?
O7 Cd2 N2 152.1(4) . . ?
O2 Cd2 N2 118.5(4) . . ?
N3 Cd2 N2 108.3(4) . . ?
O5 Cd2 N2 70.5(4) . . ?
O6 Cd3 O6 79.8(2) . 8 ?
O6 Cd3 O6 130.2(6) . 2 ?
O6 Cd3 O6 79.8(2) 8 2 ?
O6 Cd3 O6 79.8(2) . 7 ?
O6 Cd3 O6 130.2(6) 8 7 ?
O6 Cd3 O6 79.8(2) 2 7 ?
O6 Cd3 O1W 114.9(3) . . ?
O6 Cd3 O1W 114.9(3) 8 . ?
O6 Cd3 O1W 114.9(3) 2 . ?
O6 Cd3 O1W 114.9(3) 7 . ?
O11 Cd4 O14 104.7(6) 3 . ?
O11 Cd4 N6 89.5(6) 3 . ?
O14 Cd4 N6 144.7(7) . . ?
O11 Cd4 O11 72.1(5) 3 . ?
O14 Cd4 O11 91.7(5) . . ?
N6 Cd4 O11 123.5(7) . . ?
O11 Cd4 O12 116.8(5) 3 . ?
O14 Cd4 O12 79.4(6) . . ?
N6 Cd4 O12 65.4(7) . . ?
O11 Cd4 O12 168.7(6) . . ?
O11 Cd4 N5 154.7(6) 3 . ?
O14 Cd4 N5 77.2(7) . . ?
N6 Cd4 N5 103.4(7) . . ?
O11 Cd4 N5 82.7(6) . . ?
O12 Cd4 N5 88.5(7) . . ?
Cd5' Cd5 Cd5' 136(2) 6 . ?
Cd5' Cd5 O10 92.0(8) 6 . ?
Cd5' Cd5 O10 102.6(8) . . ?
Cd5' Cd5 O10 102.6(8) 6 6 ?
Cd5' Cd5 O10 92.0(8) . 6 ?
O10 Cd5 O10 140.4(8) . 6 ?
Cd5' Cd5 O2W 68.1(10) 6 . ?
Cd5' Cd5 O2W 68.1(10) . . ?
O10 Cd5 O2W 109.8(4) . . ?
O10 Cd5 O2W 109.8(4) 6 . ?
Cd5' Cd5 O13 175.1(9) 6 . ?
Cd5' Cd5 O13 45.5(10) . . ?
O10 Cd5 O13 83.1(5) . . ?
O10 Cd5 O13 81.5(5) 6 . ?
O2W Cd5 O13 113.3(4) . . ?
Cd5' Cd5 O13 45.5(10) 6 6 ?
Cd5' Cd5 O13 175.1(9) . 6 ?
O10 Cd5 O13 81.5(5) . 6 ?
O10 Cd5 O13 83.1(5) 6 6 ?
O2W Cd5 O13 113.3(4) . 6 ?
O13 Cd5 O13 133.4(8) . 6 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 119.3(14) . . ?
C7 C2 C1 121.0(16) . . ?
C3 C2 C1 119.6(15) . . ?
C4 C3 C2 120.4(14) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.2(15) . . ?
C5 C4 C8 121.2(14) . . ?
C3 C4 C8 118.8(13) . . ?
O1 C5 C4 121.4(15) . . ?
O1 C5 C6 117.7(12) . . ?
C4 C5 C6 120.7(14) . . ?
C7 C6 C5 116.7(13) . . ?
C7 C6 C9 121.8(15) . . ?
C5 C6 C9 121.5(13) . . ?
C2 C7 C6 122.7(15) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N1 C8 C4 119.0(12) . . ?
N1 C8 H8A 107.6 . . ?
C4 C8 H8A 107.6 . . ?
N1 C8 H8B 107.6 . . ?
C4 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
N2 C9 C6 116.7(11) . . ?
N2 C9 H9A 108.1 . . ?
C6 C9 H9A 108.1 . . ?
N2 C9 H9B 108.1 . . ?
C6 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 N1 116.1(14) . . ?
C11 C10 H10A 108.3 . . ?
N1 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
N1 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 C12 115.8(14) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 112.1(14) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 N4 111.7(12) . . ?
C12 C13 H13A 109.3 . . ?
N4 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
N4 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 C15 116.5(12) . . ?
N2 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 114.5(12) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 117.9(13) . . ?
C17 C16 H16A 107.8 . . ?
C15 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.2 . . ?
N3 C17 C16 115.4(13) . . ?
N3 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
N3 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N3 C18 C22 116.9(13) . . ?
N3 C18 H18A 108.1 . . ?
C22 C18 H18A 108.1 . . ?
N3 C18 H18B 108.1 . . ?
C22 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
N4 C19 C20 114.7(12) . . ?
N4 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N4 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C25 123.4(14) . . ?
C21 C20 C19 118.5(13) . . ?
C25 C20 C19 117.1(13) . . ?
O2 C21 C20 125.2(13) . . ?
O2 C21 C22 118.2(13) . . ?
C20 C21 C22 116.5(14) . . ?
C23 C22 C21 120.0(13) . . ?
C23 C22 C18 122.0(13) . . ?
C21 C22 C18 118.0(14) . . ?
C22 C23 C24 121.3(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.0(14) . . ?
C25 C24 C26 123.8(14) . . ?
C23 C24 C26 118.2(13) . . ?
C24 C25 C20 120.6(14) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 114.3(17) . . ?
N1 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N1 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O4 C28 O3 124(2) . . ?
O4 C28 C27 117(2) . . ?
O3 C28 C27 118(2) . . ?
N2 C29 C30 113.8(12) . . ?
N2 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N2 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O6 C30 O5 123.2(13) . . ?
O6 C30 C29 117.8(13) . . ?
O5 C30 C29 118.7(12) . . ?
O8 C31 O7 120(2) . . ?
O8 C31 C32 119(2) . . ?
O7 C31 C32 121.5(19) . . ?
N3 C32 C31 115.0(16) . . ?
N3 C32 H54A 108.5 . . ?
C31 C32 H54A 108.5 . . ?
N3 C32 H54B 108.5 . . ?
C31 C32 H54B 108.5 . . ?
H54A C32 H54B 107.5 . . ?
N4 C33 C34 110.3(13) . . ?
N4 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O10 C34 O9 124.4(19) . . ?
O10 C34 C33 114.4(16) . . ?
O9 C34 C33 120.9(16) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 116(2) . . ?
C41 C36 C35 118(3) . . ?
C37 C36 C35 126(3) . . ?
C38 C37 C36 124(3) . . ?
C38 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
C37 C38 C39 115(3) . . ?
C37 C38 C43 123(2) . 3 ?
C39 C38 C43 121.9(19) . 3 ?
O11 C39 C40 119.8(18) . . ?
O11 C39 C38 116.1(19) . . ?
C40 C39 C38 124(2) . . ?
C39 C40 C41 118(2) . . ?
C39 C40 C42 118.3(17) . . ?
C41 C40 C42 123(2) . . ?
C36 C41 C40 123(3) . . ?
C36 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N5 C42 C40 115.9(19) . . ?
N5 C42 H42A 108.3 . . ?
C40 C42 H42A 108.3 . . ?
N5 C42 H42B 108.3 . . ?
C40 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C38 C43 N6 119.9(18) 3 . ?
C38 C43 H43A 107.3 3 . ?
N6 C43 H43A 107.3 . . ?
C38 C43 H43B 107.3 3 . ?
N6 C43 H43B 107.3 . . ?
H43A C43 H43B 106.9 . . ?
N5 C44 C45 108(2) . . ?
N5 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C44 C45 C46 125(2) . . ?
C44 C45 H45A 106.1 . . ?
C46 C45 H45A 106.1 . . ?
C44 C45 H45B 106.1 . . ?
C46 C45 H45B 106.1 . . ?
H45A C45 H45B 106.3 . . ?
C45 C46 C47 107(2) . . ?
C45 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
N6 C47 C46 113(2) . . ?
N6 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
N6 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 N5 113(2) . . ?
C49 C48 H48A 108.9 . . ?
N5 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
N5 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
O15 C49 O14 125(3) . . ?
O15 C49 C48 118(3) . . ?
O14 C49 C48 117(3) . . ?
C51 C50 N6 113(2) . . ?
C51 C50 H50A 108.9 . . ?
N6 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
N6 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
O12 C51 O13 135(3) . . ?
O12 C51 C50 117(3) . . ?
O13 C51 C50 108(2) . . ?
O12 C51 Cd5' 75.3(16) . . ?
O13 C51 Cd5' 60.3(15) . . ?
C50 C51 Cd5' 163(2) . . ?
C27 N1 C10 106.4(14) . . ?
C27 N1 C8 106.0(13) . . ?
C10 N1 C8 113.5(13) . . ?
C27 N1 Cd1 101.0(11) . . ?
C10 N1 Cd1 116.9(9) . . ?
C8 N1 Cd1 111.6(9) . . ?
C29 N2 C14 110.0(11) . . ?
C29 N2 C9 113.8(10) . . ?
C14 N2 C9 111.7(11) . . ?
C29 N2 Cd2 108.5(8) . . ?
C14 N2 Cd2 106.2(8) . . ?
C9 N2 Cd2 106.1(9) . . ?
C32 N3 C18 108.5(14) . . ?
C32 N3 C17 104.8(13) . . ?
C18 N3 C17 115.7(13) . . ?
C32 N3 Cd2 100.9(10) . . ?
C18 N3 Cd2 111.5(9) . . ?
C17 N3 Cd2 114.0(9) . . ?
C33 N4 C19 111.5(11) . . ?
C33 N4 C13 108.7(11) . . ?
C19 N4 C13 111.1(11) . . ?
C33 N4 Cd1 110.6(9) . . ?
C19 N4 Cd1 109.9(8) . . ?
C13 N4 Cd1 104.7(8) . . ?
C44 N5 C42 121.4(17) . . ?
C44 N5 C48 97(2) . . ?
C42 N5 C48 108(2) . . ?
C44 N5 Cd4 119.8(14) . . ?
C42 N5 Cd4 108.0(11) . . ?
C48 N5 Cd4 97.9(14) . . ?
C47 N6 C43 105(2) . . ?
C47 N6 C50 111.4(19) . . ?
C43 N6 C50 119.4(19) . . ?
C47 N6 Cd4 108.8(16) . . ?
C43 N6 Cd4 101.8(13) . . ?
C50 N6 Cd4 109.5(13) . . ?
C5 O1 Cd2 130.3(9) . . ?
C5 O1 Cd1 125.4(8) . . ?
Cd2 O1 Cd1 103.4(4) . . ?
C21 O2 Cd1 132.2(9) . . ?
C21 O2 Cd2 118.8(9) . . ?
Cd1 O2 Cd2 102.5(4) . . ?
C28 O3 Cd1 112.4(14) . . ?
C30 O5 Cd2 116.8(8) . . ?
C30 O6 Cd3 110.0(9) . . ?
C31 O7 Cd2 109.0(14) . . ?
C34 O9 Cd1 116.6(12) . . ?
C34 O9 Cd5' 96.0(11) . . ?
Cd1 O9 Cd5' 145.2(6) . . ?
C34 O10 Cd5 112.0(12) . . ?
C34 O10 Cd5' 120.5(13) . 6 ?
Cd5 O10 Cd5' 30.5(4) . 6 ?
C39 O11 Cd4 132.6(13) . 3 ?
C39 O11 Cd4 122.1(13) . . ?
Cd4 O11 Cd4 102.7(4) 3 . ?
C51 O12 Cd5' 75.1(16) . . ?
C51 O12 Cd4 125(2) . . ?
Cd5' O12 Cd4 158.4(10) . . ?
C51 O13 Cd5' 84.7(15) . . ?
C51 O13 Cd5 109.5(17) . . ?
Cd5' O13 Cd5 29.3(6) . . ?
C49 O14 Cd4 113.8(16) . . ?
Cd5 Cd5' O13 105.2(13) . . ?
Cd5 Cd5' O2W 76.8(11) . . ?
O13 Cd5' O2W 173.3(11) . . ?
Cd5 Cd5' C51 133.3(15) . . ?
O13 Cd5' C51 35.0(9) . . ?
O2W Cd5' C51 146.2(11) . . ?
Cd5 Cd5' O12 146.1(12) . . ?
O13 Cd5' O12 64.4(9) . . ?
O2W Cd5' O12 117.4(9) . . ?
C51 Cd5' O12 29.6(8) . . ?
Cd5 Cd5' Cd5' 21.9(10) . 6 ?
O13 Cd5' Cd5' 127.0(7) . 6 ?
O2W Cd5' Cd5' 54.9(5) . 6 ?
C51 Cd5' Cd5' 153.6(9) . 6 ?
O12 Cd5' Cd5' 150.9(12) . 6 ?
Cd5 Cd5' O9 93.3(8) . . ?
O13 Cd5' O9 90.7(9) . . ?
O2W Cd5' O9 82.7(7) . . ?
C51 Cd5' O9 106.2(10) . . ?
O12 Cd5' O9 118.0(8) . . ?
Cd5' Cd5' O9 90.0(9) 6 . ?
Cd5 Cd5' O10 57.5(6) . 6 ?
O13 Cd5' O10 86.8(10) . 6 ?
O2W Cd5' O10 99.6(7) . 6 ?
C51 Cd5' O10 89.3(10) . 6 ?
O12 Cd5' O10 88.9(8) . 6 ?
Cd5' Cd5' O10 67.2(7) 6 6 ?
O9 Cd5' O10 148.7(7) . 6 ?
Cd5' O2W Cd5' 70.2(10) 6 . ?
Cd5' O2W Cd5 35.1(5) 6 . ?
Cd5' O2W Cd5 35.1(5) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        63.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.840
_refine_diff_density_min         -3.338
_refine_diff_density_rms         0.219