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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 Cd2 N6 O12'
_chemical_formula_weight         1325.95

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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/c

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

_cell_length_a                   19.6105(9)
_cell_length_b                   18.6350(7)
_cell_length_c                   16.3206(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.940(2)
_cell_angle_gamma                90.00
_cell_volume                     5950.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9259
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCXmini CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46350
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.50
_reflns_number_total             13590
_reflns_number_gt                12277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+7.7000P] 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         13590
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 -0.197033(12) 0.806769(12) -0.234013(14) 0.03777(8) Uani 1 1 d . . .
Cd2 Cd -0.290652(13) 0.221638(13) -0.747004(14) 0.04070(8) Uani 1 1 d . . .
O9 O -0.53316(17) 0.3130(2) -0.7083(2) 0.0797(10) Uani 1 1 d . . .
H9 H -0.5019 0.2989 -0.7372 0.096 Uiso 1 1 calc R . .
O4 O -0.30682(14) 0.83517(15) -0.30333(19) 0.0595(7) Uani 1 1 d . . .
O5 O -0.27231(15) 0.90369(17) -0.19904(17) 0.0626(7) Uani 1 1 d . . .
O8 O -0.35997(15) 0.19461(17) -0.64047(18) 0.0606(7) Uani 1 1 d . . .
O10 O -0.21476(14) 0.12835(16) -0.69450(17) 0.0589(7) Uani 1 1 d . . .
O1 O -0.07788(18) 0.75126(18) -0.19318(19) 0.0702(8) Uani 1 1 d . . .
O2 O -0.12495(14) 0.83390(17) -0.11918(18) 0.0599(7) Uani 1 1 d . . .
O11 O -0.18354(17) 0.18598(16) -0.8031(2) 0.0682(8) Uani 1 1 d . . .
O6 O -0.3450(2) 1.0098(2) -0.1575(2) 0.0907(12) Uani 1 1 d . . .
H6 H -0.3103 0.9834 -0.1578 0.109 Uiso 1 1 calc R . .
O12 O -0.15601(18) 0.0119(2) -0.6494(2) 0.0807(10) Uani 1 1 d . . .
H12 H -0.1860 0.0442 -0.6514 0.097 Uiso 1 1 calc R . .
O7 O -0.41299(17) 0.26747(17) -0.72977(19) 0.0655(8) Uani 1 1 d . . .
O3 O 0.0326(2) 0.6897(2) -0.1407(3) 0.1022(14) Uani 1 1 d . . .
H3 H -0.0022 0.6974 -0.1724 0.123 Uiso 1 1 calc R . .
N3 N -0.23949(17) 0.31207(16) -0.66302(18) 0.0486(7) Uani 1 1 d . . .
N4 N -0.34581(17) 0.13613(17) -0.8332(2) 0.0535(8) Uani 1 1 d . . .
N5 N -0.29739(17) 0.30962(15) -0.85194(17) 0.0442(7) Uani 1 1 d . . .
N2 N -0.19689(16) 0.71403(15) -0.33303(18) 0.0439(6) Uani 1 1 d . . .
N1 N -0.14270(15) 0.88339(16) -0.32191(18) 0.0444(6) Uani 1 1 d . . .
N6 N -0.24856(16) 0.71756(16) -1.15437(18) 0.0460(7) Uani 1 1 d . . .
C27 C -0.1642(3) 0.4842(3) -0.5053(3) 0.0767(14) Uani 1 1 d . . .
H27A H -0.1538 0.4663 -0.4487 0.092 Uiso 1 1 calc R . .
H27B H -0.1220 0.5054 -0.5248 0.092 Uiso 1 1 calc R . .
C43 C -0.5797(2) 0.2882(3) -0.5827(4) 0.0759(14) Uani 1 1 d . . .
H43 H -0.6191 0.3155 -0.5995 0.091 Uiso 1 1 calc R . .
C63 C -0.3913(3) 0.1586(3) -0.8893(4) 0.109(3) Uani 1 1 d . . .
H63 H -0.3982 0.2088 -0.8952 0.131 Uiso 1 1 calc R . .
C42 C -0.5263(2) 0.2814(2) -0.6345(3) 0.0576(10) Uani 1 1 d . . .
C6 C 0.0211(4) 0.7996(4) 0.0764(4) 0.103(2) Uani 1 1 d . . .
H6A H 0.0182 0.8235 0.1274 0.124 Uiso 1 1 calc R . .
C60 C -0.3757(3) 0.0177(2) -0.8750(3) 0.0794(15) Uani 1 1 d . . .
H60 H -0.3685 -0.0323 -0.8669 0.095 Uiso 1 1 calc R . .
C62 C -0.4302(4) 0.1128(3) -0.9408(4) 0.113(3) Uani 1 1 d . . .
H62 H -0.4625 0.1323 -0.9808 0.136 Uiso 1 1 calc R . .
C30 C -0.1977(2) 0.3617(2) -0.6898(3) 0.0596(10) Uani 1 1 d . . .
H30 H -0.1850 0.3585 -0.7448 0.072 Uiso 1 1 calc R . .
C26 C -0.2180(3) 0.5396(2) -0.5051(3) 0.0701(13) Uani 1 1 d . . .
H26A H -0.2617 0.5152 -0.4959 0.084 Uiso 1 1 calc R . .
H26B H -0.2229 0.5611 -0.5606 0.084 Uiso 1 1 calc R . .
C31 C -0.2545(3) 0.3167(2) -0.5845(2) 0.0640(12) Uani 1 1 d . . .
H31 H -0.2837 0.2815 -0.5637 0.077 Uiso 1 1 calc R . .
C28 C -0.1876(2) 0.4228(2) -0.5605(3) 0.0580(10) Uani 1 1 d . . .
C59 C -0.3388(3) 0.0656(2) -0.8263(3) 0.0744(14) Uani 1 1 d . . .
H59 H -0.3065 0.0474 -0.7855 0.089 Uiso 1 1 calc R . .
C8 C -0.31703(19) 0.8858(2) -0.2559(2) 0.0468(8) Uani 1 1 d . . .
C61 C -0.4226(2) 0.0405(2) -0.9348(3) 0.0585(10) Uani 1 1 d . . .
C49 C -0.30283(19) 0.41749(18) -0.9722(2) 0.0430(7) Uani 1 1 d . . .
C39 C -0.1106(2) 0.0254(2) -0.7057(2) 0.0522(9) Uani 1 1 d . . .
C12 C -0.5014(3) 1.0047(3) -0.2843(5) 0.098(2) Uani 1 1 d . . .
H12A H -0.5430 1.0309 -0.2906 0.118 Uiso 1 1 calc R . .
C17 C -0.07026(18) 0.96799(18) -0.4287(2) 0.0424(7) Uani 1 1 d . . .
C29 C -0.1717(2) 0.4179(3) -0.6415(3) 0.0657(11) Uani 1 1 d . . .
H29 H -0.1430 0.4529 -0.6641 0.079 Uiso 1 1 calc R . .
C33 C -0.1742(2) 0.1373(2) -0.7519(2) 0.0498(8) Uani 1 1 d . . .
C32 C -0.2293(3) 0.3703(2) -0.5324(3) 0.0716(13) Uani 1 1 d . . .
H32 H -0.2409 0.3708 -0.4769 0.086 Uiso 1 1 calc R . .
C40 C -0.4103(2) 0.2330(2) -0.6624(2) 0.0513(9) Uani 1 1 d . . .
C54 C -0.3062(2) 0.60602(19) -1.0677(2) 0.0484(8) Uani 1 1 d . . .
C20 C -0.03194(19) 1.0160(2) -0.4846(2) 0.0484(8) Uani 1 1 d . . .
H20A H -0.0631 1.0291 -0.5326 0.058 Uiso 1 1 calc R . .
H20B H -0.0195 1.0608 -0.4547 0.058 Uiso 1 1 calc R . .
C34 C -0.11635(18) 0.0859(2) -0.7565(2) 0.0470(8) Uani 1 1 d . . .
C18 C -0.12637(19) 0.99441(19) -0.3908(2) 0.0484(8) Uani 1 1 d . . .
H18 H -0.1411 1.0424 -0.4007 0.058 Uiso 1 1 calc R . .
C19 C -0.16076(19) 0.95119(19) -0.3390(2) 0.0463(8) Uani 1 1 d . . .
H19 H -0.1992 0.9705 -0.3143 0.056 Uiso 1 1 calc R . .
C14 C -0.3919(2) 0.9877(2) -0.2153(3) 0.0592(10) Uani 1 1 d . . .
C25 C -0.2321(2) 0.7200(2) -0.4048(2) 0.0515(9) Uani 1 1 d . . .
H25 H -0.2540 0.7643 -0.4180 0.062 Uiso 1 1 calc R . .
C48 C -0.2611(2) 0.3587(2) -0.9764(2) 0.0500(8) Uani 1 1 d . . .
H48 H -0.2335 0.3536 -1.0216 0.060 Uiso 1 1 calc R . .
C56 C -0.3109(2) 0.6935(2) -1.1752(2) 0.0527(9) Uani 1 1 d . . .
H56 H -0.3360 0.7149 -1.2207 0.063 Uiso 1 1 calc R . .
C55 C -0.3413(2) 0.6383(2) -1.1336(3) 0.0578(10) Uani 1 1 d . . .
H55 H -0.3863 0.6229 -1.1506 0.069 Uiso 1 1 calc R . .
C47 C -0.2587(2) 0.3066(2) -0.9158(2) 0.0500(9) Uani 1 1 d . . .
H47 H -0.2284 0.2673 -0.9199 0.060 Uiso 1 1 calc R . .
C24 C -0.2385(2) 0.6652(2) -0.4610(2) 0.0563(10) Uani 1 1 d . . .
H24 H -0.2637 0.6727 -0.5121 0.068 Uiso 1 1 calc R . .
C23 C -0.2089(2) 0.5997(2) -0.4440(2) 0.0520(9) Uani 1 1 d . . .
C9 C -0.38156(18) 0.92831(19) -0.2651(2) 0.0475(8) Uani 1 1 d . . .
C51 C -0.3391(2) 0.36588(19) -0.8475(2) 0.0502(9) Uani 1 1 d . . .
H51 H -0.3672 0.3687 -0.8025 0.060 Uiso 1 1 calc R . .
C53 C -0.3355(2) 0.5456(2) -1.0182(3) 0.0599(10) Uani 1 1 d . . .
H53A H -0.3274 0.5560 -0.9589 0.072 Uiso 1 1 calc R . .
H53B H -0.3855 0.5426 -1.0312 0.072 Uiso 1 1 calc R . .
C52 C -0.3028(2) 0.4745(2) -1.0374(2) 0.0581(10) Uani 1 1 d . . .
H52A H -0.3266 0.4551 -1.0881 0.070 Uiso 1 1 calc R . .
H52B H -0.2548 0.4837 -1.0495 0.070 Uiso 1 1 calc R . .
C57 C -0.2146(2) 0.6857(2) -1.0908(3) 0.0587(10) Uani 1 1 d . . .
H57 H -0.1697 0.7019 -1.0750 0.070 Uiso 1 1 calc R . .
C50 C -0.3435(2) 0.4205(2) -0.9056(2) 0.0534(9) Uani 1 1 d . . .
H50 H -0.3739 0.4596 -0.8999 0.064 Uiso 1 1 calc R . .
C58 C -0.2412(2) 0.6305(2) -1.0472(3) 0.0587(10) Uani 1 1 d . . .
H58 H -0.2146 0.6093 -1.0027 0.070 Uiso 1 1 calc R . .
C46 C -0.4652(2) 0.2088(3) -0.5318(3) 0.0638(11) Uani 1 1 d . . .
H46 H -0.4261 0.1814 -0.5143 0.077 Uiso 1 1 calc R . .
C16 C -0.0521(2) 0.8979(2) -0.4111(3) 0.0553(10) Uani 1 1 d . . .
H16 H -0.0144 0.8771 -0.4358 0.066 Uiso 1 1 calc R . .
C1 C -0.0785(2) 0.7884(2) -0.1289(3) 0.0542(9) Uani 1 1 d . . .
C15 C -0.0884(2) 0.8577(2) -0.3579(3) 0.0566(10) Uani 1 1 d . . .
H15 H -0.0743 0.8098 -0.3464 0.068 Uiso 1 1 calc R . .
C2 C -0.0244(2) 0.7764(2) -0.0613(3) 0.0552(10) Uani 1 1 d . . .
C38 C -0.0582(2) -0.0231(3) -0.7131(3) 0.0671(12) Uani 1 1 d . . .
H38 H -0.0549 -0.0646 -0.6792 0.081 Uiso 1 1 calc R . .
C41 C -0.46827(19) 0.2415(2) -0.6086(2) 0.0494(8) Uani 1 1 d . . .
C4 C 0.0764(3) 0.7165(3) -0.0056(6) 0.105(3) Uani 1 1 d . . .
H4 H 0.1124 0.6831 -0.0112 0.126 Uiso 1 1 calc R . .
C35 C -0.0677(2) 0.0960(3) -0.8133(3) 0.0668(11) Uani 1 1 d . . .
H35 H -0.0709 0.1368 -0.8482 0.080 Uiso 1 1 calc R . .
C37 C -0.0109(2) -0.0112(3) -0.7701(4) 0.0772(15) Uani 1 1 d . . .
H37 H 0.0252 -0.0446 -0.7749 0.093 Uiso 1 1 calc R . .
C13 C -0.4525(3) 1.0260(3) -0.2262(4) 0.0795(15) Uani 1 1 d . . .
H13 H -0.4598 1.0670 -0.1933 0.095 Uiso 1 1 calc R . .
C7 C -0.0274(3) 0.8127(3) 0.0125(3) 0.0749(13) Uani 1 1 d . . .
H7 H -0.0628 0.8466 0.0193 0.090 Uiso 1 1 calc R . .
C10 C -0.4321(2) 0.9087(2) -0.3250(3) 0.0677(12) Uani 1 1 d . . .
H10A H -0.4248 0.8690 -0.3598 0.081 Uiso 1 1 calc R . .
C22 C -0.1717(3) 0.5935(2) -0.3696(3) 0.0783(16) Uani 1 1 d . . .
H22 H -0.1490 0.5498 -0.3549 0.094 Uiso 1 1 calc R . .
C3 C 0.0284(2) 0.7275(3) -0.0712(4) 0.0737(14) Uani 1 1 d . . .
C44 C -0.5748(3) 0.2553(3) -0.5074(4) 0.0892(17) Uani 1 1 d . . .
H44 H -0.6114 0.2600 -0.4725 0.107 Uiso 1 1 calc R . .
C21 C -0.1676(3) 0.6515(2) -0.3166(3) 0.0736(14) Uani 1 1 d . . .
H21 H -0.1423 0.6460 -0.2652 0.088 Uiso 1 1 calc R . .
C45 C -0.5180(3) 0.2155(3) -0.4809(3) 0.0813(15) Uani 1 1 d . . .
H45 H -0.5153 0.1932 -0.4284 0.098 Uiso 1 1 calc R . .
C36 C -0.0148(2) 0.0482(3) -0.8202(4) 0.0802(15) Uani 1 1 d . . .
H36 H 0.0184 0.0562 -0.8590 0.096 Uiso 1 1 calc R . .
C5 C 0.0727(3) 0.7528(4) 0.0665(5) 0.117(3) Uani 1 1 d . . .
H5 H 0.1065 0.7452 0.1101 0.140 Uiso 1 1 calc R . .
C11 C -0.4924(3) 0.9463(3) -0.3342(4) 0.098(2) Uani 1 1 d . . .
H11 H -0.5273 0.9323 -0.3743 0.117 Uiso 1 1 calc R . .
C64 C -0.4641(2) -0.0119(3) -0.9885(3) 0.0717(13) Uani 1 1 d . . .
H64A H -0.4405 -0.0200 -1.0394 0.086 Uiso 1 1 calc R . .
H64B H -0.4658 -0.0584 -0.9593 0.086 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 0.04207(14) 0.03339(13) 0.03825(13) 0.00250(9) 0.00558(10) -0.00133(9)
Cd2 0.04812(15) 0.03459(13) 0.03869(13) -0.00222(9) -0.00206(10) -0.00179(9)
O9 0.061(2) 0.075(2) 0.102(3) 0.038(2) -0.0004(18) 0.0008(16)
O4 0.0546(16) 0.0501(15) 0.0731(18) -0.0107(14) -0.0007(14) 0.0110(12)
O5 0.0552(16) 0.076(2) 0.0557(15) -0.0078(14) -0.0054(13) 0.0136(14)
O8 0.0506(16) 0.0681(19) 0.0633(17) 0.0030(14) 0.0051(13) 0.0021(13)
O10 0.0524(15) 0.0686(18) 0.0561(15) -0.0022(14) 0.0070(13) 0.0104(13)
O1 0.081(2) 0.0660(19) 0.0635(18) -0.0060(16) 0.0013(16) -0.0133(16)
O2 0.0492(15) 0.0676(18) 0.0613(16) 0.0062(14) -0.0076(13) -0.0012(14)
O11 0.069(2) 0.0572(18) 0.079(2) 0.0153(15) 0.0081(16) 0.0068(14)
O6 0.091(3) 0.096(3) 0.083(2) -0.037(2) -0.010(2) 0.026(2)
O12 0.078(2) 0.094(3) 0.071(2) 0.0313(19) 0.0123(18) 0.0143(19)
O7 0.0694(19) 0.0628(18) 0.0657(18) 0.0150(15) 0.0149(15) -0.0036(15)
O3 0.083(3) 0.069(2) 0.155(4) -0.013(3) 0.015(3) 0.007(2)
N3 0.0600(19) 0.0414(16) 0.0433(15) -0.0084(12) -0.0055(14) -0.0009(13)
N4 0.0598(19) 0.0441(17) 0.0545(17) -0.0052(14) -0.0119(15) -0.0099(14)
N5 0.0592(18) 0.0341(14) 0.0392(14) 0.0012(11) 0.0022(13) -0.0033(12)
N2 0.0555(18) 0.0339(14) 0.0419(15) -0.0037(11) 0.0010(13) 0.0037(12)
N1 0.0474(16) 0.0390(15) 0.0481(15) 0.0056(12) 0.0121(13) -0.0032(12)
N6 0.0541(18) 0.0402(15) 0.0434(15) 0.0067(12) 0.0019(13) -0.0059(13)
C27 0.072(3) 0.067(3) 0.089(3) -0.041(3) -0.013(3) -0.002(2)
C43 0.050(3) 0.063(3) 0.115(4) 0.003(3) 0.012(3) -0.004(2)
C63 0.140(5) 0.044(3) 0.131(5) 0.007(3) -0.083(4) -0.020(3)
C42 0.044(2) 0.047(2) 0.081(3) 0.0095(19) 0.0040(19) -0.0096(16)
C6 0.095(5) 0.126(5) 0.083(4) 0.014(4) -0.037(3) -0.040(4)
C60 0.093(4) 0.041(2) 0.099(4) -0.010(2) -0.032(3) -0.007(2)
C62 0.147(6) 0.057(3) 0.122(5) 0.007(3) -0.090(4) -0.023(3)
C30 0.057(2) 0.072(3) 0.050(2) -0.0154(19) 0.0048(18) -0.012(2)
C26 0.091(3) 0.048(2) 0.067(3) -0.018(2) -0.028(2) 0.007(2)
C31 0.103(4) 0.045(2) 0.044(2) -0.0022(16) 0.002(2) -0.012(2)
C28 0.059(2) 0.049(2) 0.064(2) -0.0202(18) -0.0119(19) 0.0059(18)
C59 0.092(3) 0.045(2) 0.081(3) -0.004(2) -0.033(3) -0.003(2)
C8 0.0447(19) 0.0461(19) 0.0502(19) 0.0081(16) 0.0080(15) 0.0000(15)
C61 0.066(3) 0.048(2) 0.060(2) -0.0095(18) -0.0046(19) -0.0163(18)
C49 0.055(2) 0.0332(16) 0.0416(16) 0.0018(13) 0.0062(15) -0.0048(14)
C39 0.047(2) 0.055(2) 0.053(2) 0.0004(17) -0.0060(16) 0.0007(16)
C12 0.060(3) 0.082(4) 0.151(6) 0.009(4) -0.002(3) 0.033(3)
C17 0.0445(18) 0.0399(17) 0.0429(16) 0.0049(14) 0.0032(14) -0.0054(14)
C29 0.058(2) 0.063(3) 0.076(3) -0.020(2) 0.003(2) -0.016(2)
C33 0.049(2) 0.0448(19) 0.055(2) -0.0065(16) -0.0028(17) -0.0029(16)
C32 0.112(4) 0.056(2) 0.046(2) -0.0127(19) 0.002(2) -0.010(3)
C40 0.052(2) 0.047(2) 0.055(2) -0.0004(16) 0.0028(17) -0.0108(16)
C54 0.061(2) 0.0353(17) 0.0507(19) 0.0079(15) 0.0162(17) 0.0034(15)
C20 0.052(2) 0.0431(19) 0.0507(19) 0.0103(15) 0.0087(16) -0.0061(15)
C34 0.0393(17) 0.048(2) 0.053(2) -0.0068(16) -0.0001(15) -0.0025(15)
C18 0.051(2) 0.0378(18) 0.057(2) 0.0093(15) 0.0102(16) 0.0001(15)
C19 0.0451(19) 0.0425(18) 0.0529(19) 0.0039(15) 0.0151(15) 0.0007(15)
C14 0.059(2) 0.054(2) 0.065(2) 0.0026(19) 0.009(2) 0.0068(19)
C25 0.068(2) 0.0440(19) 0.0424(18) -0.0013(15) 0.0003(17) 0.0129(17)
C48 0.062(2) 0.048(2) 0.0415(17) 0.0022(15) 0.0138(16) 0.0018(17)
C56 0.054(2) 0.052(2) 0.051(2) 0.0141(17) -0.0017(17) -0.0080(17)
C55 0.051(2) 0.054(2) 0.068(2) 0.0147(19) 0.0029(19) -0.0075(18)
C47 0.063(2) 0.045(2) 0.0415(18) -0.0005(15) 0.0054(17) 0.0081(17)
C24 0.067(2) 0.056(2) 0.0445(19) -0.0065(17) -0.0096(18) 0.0160(19)
C23 0.065(2) 0.0420(19) 0.0473(19) -0.0064(15) -0.0095(17) 0.0004(17)
C9 0.0436(18) 0.0406(18) 0.059(2) 0.0074(16) 0.0068(16) 0.0022(14)
C51 0.064(2) 0.0371(17) 0.052(2) 0.0058(15) 0.0212(17) 0.0029(16)
C53 0.070(3) 0.043(2) 0.070(3) 0.0176(18) 0.027(2) 0.0024(18)
C52 0.086(3) 0.0400(19) 0.051(2) 0.0097(16) 0.022(2) -0.0008(19)
C57 0.060(2) 0.056(2) 0.058(2) 0.0177(18) -0.0090(19) -0.0117(18)
C50 0.068(2) 0.0374(18) 0.057(2) 0.0073(16) 0.0211(19) 0.0075(17)
C58 0.067(3) 0.053(2) 0.056(2) 0.0212(18) -0.0029(19) -0.0036(19)
C46 0.057(2) 0.074(3) 0.060(2) 0.006(2) 0.003(2) -0.004(2)
C16 0.056(2) 0.046(2) 0.067(2) 0.0083(18) 0.0282(19) 0.0039(17)
C1 0.051(2) 0.054(2) 0.057(2) 0.0090(18) -0.0025(18) -0.0170(18)
C15 0.065(2) 0.0411(19) 0.066(2) 0.0127(17) 0.028(2) 0.0030(17)
C2 0.044(2) 0.052(2) 0.068(2) 0.0102(18) -0.0037(18) -0.0139(16)
C38 0.059(3) 0.059(3) 0.080(3) -0.004(2) -0.018(2) 0.007(2)
C41 0.0448(19) 0.0453(19) 0.058(2) -0.0003(16) 0.0030(16) -0.0099(15)
C4 0.051(3) 0.071(4) 0.189(8) 0.038(4) -0.029(4) -0.014(3)
C35 0.059(3) 0.063(3) 0.079(3) -0.002(2) 0.016(2) -0.011(2)
C37 0.047(2) 0.079(3) 0.104(4) -0.030(3) -0.006(2) 0.012(2)
C13 0.078(3) 0.062(3) 0.100(4) 0.000(3) 0.019(3) 0.027(3)
C7 0.065(3) 0.089(4) 0.069(3) 0.003(3) -0.011(2) -0.012(2)
C10 0.051(2) 0.053(2) 0.097(3) -0.004(2) -0.013(2) 0.0038(18)
C22 0.130(4) 0.036(2) 0.063(2) -0.0125(18) -0.038(3) 0.025(2)
C3 0.053(3) 0.052(3) 0.115(4) 0.018(3) -0.005(3) -0.013(2)
C44 0.069(3) 0.100(4) 0.104(4) -0.005(4) 0.037(3) -0.003(3)
C21 0.114(4) 0.048(2) 0.054(2) -0.0122(18) -0.033(2) 0.023(2)
C45 0.076(3) 0.100(4) 0.071(3) 0.009(3) 0.023(3) -0.008(3)
C36 0.053(3) 0.082(4) 0.108(4) -0.015(3) 0.030(3) -0.004(2)
C5 0.074(4) 0.102(5) 0.163(7) 0.050(5) -0.065(4) -0.036(4)
C11 0.061(3) 0.087(4) 0.140(5) -0.006(4) -0.031(3) 0.013(3)
C64 0.077(3) 0.058(3) 0.077(3) -0.023(2) -0.013(2) -0.016(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 2.324(3) . ?
Cd1 N1 2.333(3) . ?
Cd1 N2 2.366(3) . ?
Cd1 N6 2.378(3) 1_556 ?
Cd1 O4 2.421(3) . ?
Cd1 O5 2.426(3) . ?
Cd1 O1 2.600(4) . ?
Cd2 O8 2.334(3) . ?
Cd2 N4 2.341(3) . ?
Cd2 N3 2.353(3) . ?
Cd2 N5 2.368(3) . ?
Cd2 O10 2.408(3) . ?
Cd2 O11 2.440(3) . ?
Cd2 O7 2.580(3) . ?
O9 C42 1.340(5) . ?
O9 H9 0.8400 . ?
O4 C8 1.246(5) . ?
O5 C8 1.276(5) . ?
O8 C40 1.252(5) . ?
O10 C33 1.281(5) . ?
O1 C1 1.258(5) . ?
O2 C1 1.262(5) . ?
O11 C33 1.239(5) . ?
O6 C14 1.336(5) . ?
O6 H6 0.8400 . ?
O12 C39 1.345(5) . ?
O12 H12 0.8400 . ?
O7 C40 1.270(5) . ?
O3 C3 1.344(7) . ?
O3 H3 0.8400 . ?
N3 C30 1.329(5) . ?
N3 C31 1.336(5) . ?
N4 C63 1.302(6) . ?
N4 C59 1.325(5) . ?
N5 C47 1.331(5) . ?
N5 C51 1.334(5) . ?
N2 C21 1.318(5) . ?
N2 C25 1.322(5) . ?
N1 C19 1.336(5) . ?
N1 C15 1.339(5) . ?
N6 C56 1.324(5) . ?
N6 C57 1.333(5) . ?
N6 Cd1 2.378(3) 1_554 ?
C27 C26 1.475(6) . ?
C27 C28 1.509(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C43 C44 1.371(8) . ?
C43 C42 1.396(7) . ?
C43 H43 0.9500 . ?
C63 C62 1.389(6) . ?
C63 H63 0.9500 . ?
C42 C41 1.400(6) . ?
C6 C5 1.353(11) . ?
C6 C7 1.385(7) . ?
C6 H6A 0.9500 . ?
C60 C61 1.362(6) . ?
C60 C59 1.369(6) . ?
C60 H60 0.9500 . ?
C62 C61 1.358(7) . ?
C62 H62 0.9500 . ?
C30 C29 1.386(5) . ?
C30 H30 0.9500 . ?
C26 C23 1.502(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.380(6) . ?
C31 H31 0.9500 . ?
C28 C32 1.375(7) . ?
C28 C29 1.383(6) . ?
C59 H59 0.9500 . ?
C8 C9 1.491(5) . ?
C61 C64 1.513(5) . ?
C49 C48 1.372(5) . ?
C49 C50 1.392(5) . ?
C49 C52 1.504(5) . ?
C39 C38 1.381(6) . ?
C39 C34 1.399(5) . ?
C12 C13 1.359(8) . ?
C12 C11 1.378(9) . ?
C12 H12A 0.9500 . ?
C17 C16 1.378(5) . ?
C17 C18 1.389(5) . ?
C17 C20 1.514(5) . ?
C29 H29 0.9500 . ?
C33 C34 1.490(5) . ?
C32 H32 0.9500 . ?
C40 C41 1.492(6) . ?
C54 C58 1.375(6) . ?
C54 C55 1.375(5) . ?
C54 C53 1.520(5) . ?
C20 C20 1.504(7) 3_574 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C34 C35 1.389(6) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14 C13 1.388(6) . ?
C14 C9 1.396(6) . ?
C25 C24 1.373(5) . ?
C25 H25 0.9500 . ?
C48 C47 1.384(5) . ?
C48 H48 0.9500 . ?
C56 C55 1.390(5) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C47 H47 0.9500 . ?
C24 C23 1.372(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.378(5) . ?
C9 C10 1.392(6) . ?
C51 C50 1.389(5) . ?
C51 H51 0.9500 . ?
C53 C52 1.514(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C57 C58 1.373(5) . ?
C57 H57 0.9500 . ?
C50 H50 0.9500 . ?
C58 H58 0.9500 . ?
C46 C45 1.377(7) . ?
C46 C41 1.390(6) . ?
C46 H46 0.9500 . ?
C16 C15 1.381(5) . ?
C16 H16 0.9500 . ?
C1 C2 1.494(5) . ?
C15 H15 0.9500 . ?
C2 C7 1.387(7) . ?
C2 C3 1.396(7) . ?
C38 C37 1.377(7) . ?
C38 H38 0.9500 . ?
C4 C5 1.365(11) . ?
C4 C3 1.391(8) . ?
C4 H4 0.9500 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9500 . ?
C37 C36 1.375(8) . ?
C37 H37 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.374(7) . ?
C10 H10A 0.9500 . ?
C22 C21 1.385(5) . ?
C22 H22 0.9500 . ?
C44 C45 1.383(8) . ?
C44 H44 0.9500 . ?
C21 H21 0.9500 . ?
C45 H45 0.9500 . ?
C36 H36 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C64 C64 1.498(9) 3_453 ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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 N1 94.85(11) . . ?
O2 Cd1 N2 132.87(11) . . ?
N1 Cd1 N2 90.29(11) . . ?
O2 Cd1 N6 88.23(10) . 1_556 ?
N1 Cd1 N6 173.32(11) . 1_556 ?
N2 Cd1 N6 83.29(11) . 1_556 ?
O2 Cd1 O4 143.26(10) . . ?
N1 Cd1 O4 90.45(11) . . ?
N2 Cd1 O4 83.30(10) . . ?
N6 Cd1 O4 90.61(11) 1_556 . ?
O2 Cd1 O5 89.69(10) . . ?
N1 Cd1 O5 90.00(11) . . ?
N2 Cd1 O5 137.21(10) . . ?
N6 Cd1 O5 95.95(11) 1_556 . ?
O4 Cd1 O5 53.92(9) . . ?
O2 Cd1 O1 52.68(10) . . ?
N1 Cd1 O1 87.75(10) . . ?
N2 Cd1 O1 80.87(10) . . ?
N6 Cd1 O1 89.42(11) 1_556 . ?
O4 Cd1 O1 164.05(10) . . ?
O5 Cd1 O1 141.88(10) . . ?
O8 Cd2 N4 91.84(12) . . ?
O8 Cd2 N3 88.14(11) . . ?
N4 Cd2 N3 176.97(11) . . ?
O8 Cd2 N5 132.97(11) . . ?
N4 Cd2 N5 92.07(11) . . ?
N3 Cd2 N5 85.74(10) . . ?
O8 Cd2 O10 87.51(10) . . ?
N4 Cd2 O10 88.35(11) . . ?
N3 Cd2 O10 94.67(11) . . ?
N5 Cd2 O10 139.44(10) . . ?
O8 Cd2 O11 141.34(10) . . ?
N4 Cd2 O11 87.90(12) . . ?
N3 Cd2 O11 94.01(12) . . ?
N5 Cd2 O11 85.64(11) . . ?
O10 Cd2 O11 53.83(10) . . ?
O8 Cd2 O7 52.90(10) . . ?
N4 Cd2 O7 84.04(11) . . ?
N3 Cd2 O7 93.55(11) . . ?
N5 Cd2 O7 81.00(10) . . ?
O10 Cd2 O7 139.20(10) . . ?
O11 Cd2 O7 164.11(10) . . ?
C42 O9 H9 109.5 . . ?
C8 O4 Cd1 92.9(2) . . ?
C8 O5 Cd1 91.9(2) . . ?
C40 O8 Cd2 98.7(2) . . ?
C33 O10 Cd2 92.6(2) . . ?
C1 O1 Cd1 86.3(3) . . ?
C1 O2 Cd1 99.0(2) . . ?
C33 O11 Cd2 92.2(3) . . ?
C14 O6 H6 109.5 . . ?
C39 O12 H12 109.5 . . ?
C40 O7 Cd2 86.8(3) . . ?
C3 O3 H3 109.5 . . ?
C30 N3 C31 116.8(3) . . ?
C30 N3 Cd2 123.7(3) . . ?
C31 N3 Cd2 119.5(3) . . ?
C63 N4 C59 116.2(4) . . ?
C63 N4 Cd2 118.0(3) . . ?
C59 N4 Cd2 125.6(3) . . ?
C47 N5 C51 117.3(3) . . ?
C47 N5 Cd2 122.0(2) . . ?
C51 N5 Cd2 120.6(2) . . ?
C21 N2 C25 116.6(3) . . ?
C21 N2 Cd1 121.8(2) . . ?
C25 N2 Cd1 121.2(2) . . ?
C19 N1 C15 116.9(3) . . ?
C19 N1 Cd1 125.6(2) . . ?
C15 N1 Cd1 117.5(2) . . ?
C56 N6 C57 116.9(3) . . ?
C56 N6 Cd1 121.0(2) . 1_554 ?
C57 N6 Cd1 121.9(3) . 1_554 ?
C26 C27 C28 110.2(4) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C44 C43 C42 119.5(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N4 C63 C62 123.3(5) . . ?
N4 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
O9 C42 C43 118.1(4) . . ?
O9 C42 C41 122.3(4) . . ?
C43 C42 C41 119.6(4) . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C61 C60 C59 121.1(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C61 C62 C63 120.8(5) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
N3 C30 C29 123.4(4) . . ?
N3 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C27 C26 C23 118.1(4) . . ?
C27 C26 H26A 107.8 . . ?
C23 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
C23 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
N3 C31 C32 123.0(4) . . ?
N3 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C32 C28 C29 116.8(4) . . ?
C32 C28 C27 120.3(4) . . ?
C29 C28 C27 122.9(4) . . ?
N4 C59 C60 123.3(4) . . ?
N4 C59 H59 118.3 . . ?
C60 C59 H59 118.3 . . ?
O4 C8 O5 121.2(4) . . ?
O4 C8 C9 120.7(3) . . ?
O5 C8 C9 118.1(3) . . ?
C62 C61 C60 115.2(4) . . ?
C62 C61 C64 123.2(4) . . ?
C60 C61 C64 121.6(4) . . ?
C48 C49 C50 116.5(3) . . ?
C48 C49 C52 120.0(3) . . ?
C50 C49 C52 123.5(3) . . ?
O12 C39 C38 118.0(4) . . ?
O12 C39 C34 121.7(4) . . ?
C38 C39 C34 120.3(4) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C20 123.6(3) . . ?
C18 C17 C20 120.0(3) . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
O11 C33 O10 121.2(4) . . ?
O11 C33 C34 121.0(4) . . ?
O10 C33 C34 117.8(3) . . ?
C28 C32 C31 120.3(4) . . ?
C28 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
O8 C40 O7 121.4(4) . . ?
O8 C40 C41 120.6(4) . . ?
O7 C40 C41 118.0(4) . . ?
C58 C54 C55 116.8(3) . . ?
C58 C54 C53 119.7(4) . . ?
C55 C54 C53 123.5(4) . . ?
C20 C20 C17 115.2(4) 3_574 . ?
C20 C20 H20A 108.5 3_574 . ?
C17 C20 H20A 108.5 . . ?
C20 C20 H20B 108.5 3_574 . ?
C17 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C35 C34 C39 118.3(4) . . ?
C35 C34 C33 120.5(4) . . ?
C39 C34 C33 121.2(4) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N1 C19 C18 123.2(3) . . ?
N1 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
O6 C14 C13 118.3(4) . . ?
O6 C14 C9 122.4(4) . . ?
C13 C14 C9 119.3(4) . . ?
N2 C25 C24 123.3(3) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N6 C56 C55 123.0(4) . . ?
N6 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
N5 C47 C48 122.5(3) . . ?
N5 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C23 C22 116.4(3) . . ?
C24 C23 C26 120.0(3) . . ?
C22 C23 C26 123.6(4) . . ?
C10 C9 C14 119.5(4) . . ?
C10 C9 C8 119.3(4) . . ?
C14 C9 C8 121.2(4) . . ?
N5 C51 C50 123.2(3) . . ?
N5 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
C52 C53 C54 110.9(3) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
C49 C52 C53 116.8(3) . . ?
C49 C52 H52A 108.1 . . ?
C53 C52 H52A 108.1 . . ?
C49 C52 H52B 108.1 . . ?
C53 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
N6 C57 C58 123.3(4) . . ?
N6 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C57 C58 C54 120.1(4) . . ?
C57 C58 H58 119.9 . . ?
C54 C58 H58 119.9 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O1 C1 O2 121.5(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 119.3(4) . . ?
N1 C15 C16 122.8(4) . . ?
N1 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 119.8(4) . . ?
C3 C2 C1 120.4(4) . . ?
C37 C38 C39 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C46 C41 C42 119.3(4) . . ?
C46 C41 C40 119.8(4) . . ?
C42 C41 C40 120.9(4) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C36 C37 C38 121.3(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O3 C3 C4 119.6(6) . . ?
O3 C3 C2 122.0(5) . . ?
C4 C3 C2 118.4(6) . . ?
C43 C44 C45 121.6(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
N2 C21 C22 123.9(4) . . ?
N2 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C37 C36 C35 118.9(5) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C64 C64 C61 114.3(5) 3_453 . ?
C64 C64 H64A 108.7 3_453 . ?
C61 C64 H64A 108.7 . . ?
C64 C64 H64B 108.7 3_453 . ?
C61 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.561
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.159
_database_code_depnum_ccdc_archive 'CCDC 950224'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Co N2 O6 S'
_chemical_formula_weight         547.43

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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.6267(8)
_cell_length_b                   11.9716(16)
_cell_length_c                   12.8657(13)
_cell_angle_alpha                105.110(5)
_cell_angle_beta                 91.309(5)
_cell_angle_gamma                99.975(5)
_cell_volume                     1260.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10231
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4289
_reflns_number_gt                3093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+1.9011P] 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         4289
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Co1 Co 0.63820(9) 0.09598(6) 0.24043(5) 0.0340(3) Uani 1 1 d . . .
S1 S 0.9346(3) 0.42419(18) 0.79100(13) 0.0723(7) Uani 1 1 d . . .
O3 O 1.2715(5) 0.0142(4) 0.8835(3) 0.0459(10) Uani 1 1 d . . .
O4 O 1.2691(6) 0.0654(4) 0.7321(4) 0.0595(13) Uani 1 1 d . . .
O1 O 0.7235(6) 0.2021(4) 0.3869(3) 0.0524(11) Uani 1 1 d . . .
O2 O 0.9116(6) 0.2373(5) 0.2798(3) 0.0637(14) Uani 1 1 d . . .
O6 O 1.1358(6) 0.1210(4) 1.0459(4) 0.0569(12) Uani 1 1 d . . .
H6 H 1.1909 0.0739 1.0123 0.068 Uiso 1 1 calc R . .
O5 O 1.1859(7) 0.3537(6) 0.3592(4) 0.0768(16) Uani 1 1 d . . .
H5A H 1.1150 0.3173 0.3104 0.092 Uiso 1 1 calc R . .
N2 N 0.5678(6) 0.2092(4) 0.1603(4) 0.0387(11) Uani 1 1 d . . .
N1 N 0.4211(6) 0.0265(5) 0.2846(4) 0.0415(12) Uani 1 1 d . . .
C2 C 0.9681(7) 0.3220(5) 0.4684(4) 0.0397(14) Uani 1 1 d . . .
C1 C 0.8609(8) 0.2505(5) 0.3725(4) 0.0433(15) Uani 1 1 d . . .
C10 C 1.1424(7) 0.1734(5) 0.8763(4) 0.0366(13) Uani 1 1 d . . .
C7 C 0.9131(8) 0.3391(5) 0.5718(4) 0.0425(14) Uani 1 1 d . . .
H7 H 0.8056 0.3109 0.5805 0.051 Uiso 1 1 calc R . .
C16 C 0.2866(8) -0.0582(6) 0.4150(5) 0.0527(17) Uani 1 1 d . . .
H16 H 0.2909 -0.1001 0.4680 0.063 Uiso 1 1 calc R . .
C8 C 1.0047(7) 0.3283(5) 0.8585(4) 0.0407(14) Uani 1 1 d . . .
C9 C 1.0965(7) 0.2446(5) 0.8157(4) 0.0394(13) Uani 1 1 d . . .
H9 H 1.1282 0.2360 0.7443 0.047 Uiso 1 1 calc R . .
C13 C 0.9620(7) 0.3409(5) 0.9633(5) 0.0447(14) Uani 1 1 d . . .
H13 H 0.9019 0.3992 0.9937 0.054 Uiso 1 1 calc R . .
C23 C 0.4741(7) 0.3633(6) 0.0535(6) 0.0520(18) Uani 1 1 d . . .
C11 C 1.0962(7) 0.1871(5) 0.9823(4) 0.0387(13) Uani 1 1 d . . .
C21 C 0.4993(8) 0.2980(6) 0.2113(5) 0.0476(15) Uani 1 1 d . . .
H21 H 0.4819 0.3077 0.2856 0.057 Uiso 1 1 calc R . .
C22 C 0.4526(8) 0.3764(6) 0.1605(6) 0.0555(17) Uani 1 1 d . . .
H22 H 0.4055 0.4391 0.1999 0.067 Uiso 1 1 calc R . .
C25 C 0.5903(7) 0.1957(6) 0.0552(5) 0.0437(14) Uani 1 1 d . . .
H25 H 0.6390 0.1331 0.0174 0.052 Uiso 1 1 calc R . .
C24 C 0.5433(8) 0.2714(7) 0.0013(6) 0.0576(19) Uani 1 1 d . . .
H24 H 0.5593 0.2596 -0.0733 0.069 Uiso 1 1 calc R . .
C12 C 1.0046(8) 0.2706(6) 1.0249(5) 0.0470(15) Uani 1 1 d . . .
H12 H 0.9714 0.2794 1.0960 0.056 Uiso 1 1 calc R . .
C6 C 1.0156(10) 0.3973(6) 0.6616(5) 0.0540(18) Uani 1 1 d . . .
C5 C 1.1714(10) 0.4399(7) 0.6488(7) 0.069(2) Uani 1 1 d . . .
H5 H 1.2414 0.4800 0.7104 0.082 Uiso 1 1 calc R . .
C3 C 1.1249(8) 0.3664(6) 0.4571(6) 0.0528(16) Uani 1 1 d . . .
C14 C 1.2321(7) 0.0812(5) 0.8275(5) 0.0417(14) Uani 1 1 d . . .
C18 C 0.1510(7) 0.0326(6) 0.3104(5) 0.0491(15) Uani 1 1 d . . .
H18 H 0.0578 0.0565 0.2903 0.059 Uiso 1 1 calc R . .
C26 C 0.4303(9) 0.4489(7) -0.0036(8) 0.072(2) Uani 1 1 d . . .
H26A H 0.3389 0.4807 0.0293 0.086 Uiso 1 1 calc R . .
H26B H 0.3987 0.4076 -0.0803 0.086 Uiso 1 1 calc R . .
C19 C 0.2847(7) 0.0553(5) 0.2600(5) 0.0444(14) Uani 1 1 d . . .
H19 H 0.2810 0.0936 0.2042 0.053 Uiso 1 1 calc R . .
C20 C 0.0025(8) -0.0493(6) 0.4516(6) 0.0558(17) Uani 1 1 d . . .
H20A H -0.0929 -0.0613 0.4028 0.067 Uiso 1 1 calc R . .
H20B H 0.0019 -0.1225 0.4739 0.067 Uiso 1 1 calc R . .
C15 C 0.4189(8) -0.0307(6) 0.3620(5) 0.0512(16) Uani 1 1 d . . .
H15 H 0.5136 -0.0532 0.3812 0.061 Uiso 1 1 calc R . .
C17 C 0.1493(8) -0.0250(6) 0.3911(5) 0.0464(15) Uani 1 1 d . . .
C4 C 1.2249(10) 0.4244(8) 0.5481(7) 0.075(2) Uani 1 1 d . . .
H4 H 1.3323 0.4538 0.5401 0.089 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
Co1 0.0432(5) 0.0365(5) 0.0294(4) 0.0172(3) 0.0020(3) 0.0136(4)
S1 0.1307(18) 0.0701(12) 0.0296(8) 0.0058(8) -0.0023(9) 0.0676(13)
O3 0.058(3) 0.036(2) 0.049(2) 0.0145(18) 0.002(2) 0.016(2)
O4 0.081(3) 0.070(3) 0.043(3) 0.020(2) 0.014(2) 0.046(3)
O1 0.063(3) 0.054(3) 0.038(2) 0.015(2) -0.008(2) 0.004(2)
O2 0.085(4) 0.088(4) 0.028(2) 0.014(2) 0.011(2) 0.042(3)
O6 0.087(4) 0.051(3) 0.044(2) 0.026(2) 0.010(2) 0.024(3)
O5 0.067(3) 0.108(5) 0.066(3) 0.040(3) 0.024(3) 0.020(3)
N2 0.045(3) 0.037(3) 0.042(3) 0.023(2) 0.000(2) 0.011(2)
N1 0.043(3) 0.048(3) 0.041(3) 0.025(2) 0.000(2) 0.011(2)
C2 0.057(4) 0.035(3) 0.032(3) 0.014(2) -0.003(2) 0.016(3)
C1 0.065(4) 0.041(3) 0.033(3) 0.017(2) 0.000(3) 0.023(3)
C10 0.040(3) 0.034(3) 0.034(3) 0.006(2) -0.002(2) 0.010(3)
C7 0.061(4) 0.038(3) 0.033(3) 0.011(2) -0.001(3) 0.021(3)
C16 0.052(4) 0.067(5) 0.048(4) 0.038(3) 0.004(3) -0.001(3)
C8 0.055(4) 0.037(3) 0.030(3) 0.004(2) -0.006(3) 0.019(3)
C9 0.055(4) 0.037(3) 0.025(3) 0.002(2) -0.004(2) 0.015(3)
C13 0.052(4) 0.044(3) 0.036(3) 0.004(3) 0.002(3) 0.016(3)
C23 0.036(3) 0.041(4) 0.086(5) 0.041(4) -0.018(3) -0.007(3)
C11 0.049(3) 0.035(3) 0.033(3) 0.012(2) -0.002(2) 0.007(3)
C21 0.054(4) 0.042(3) 0.053(4) 0.023(3) 0.004(3) 0.010(3)
C22 0.053(4) 0.042(4) 0.081(5) 0.031(3) 0.002(4) 0.014(3)
C25 0.048(4) 0.048(4) 0.043(3) 0.028(3) 0.002(3) 0.008(3)
C24 0.057(4) 0.066(5) 0.055(4) 0.041(4) -0.015(3) -0.011(4)
C12 0.059(4) 0.047(4) 0.033(3) 0.006(3) 0.006(3) 0.012(3)
C6 0.090(5) 0.040(3) 0.034(3) 0.006(3) -0.014(3) 0.026(4)
C5 0.068(5) 0.058(5) 0.069(5) 0.009(4) -0.028(4) -0.003(4)
C3 0.050(4) 0.057(4) 0.060(4) 0.034(3) 0.007(3) 0.006(3)
C14 0.043(3) 0.042(3) 0.038(3) 0.004(3) -0.005(3) 0.013(3)
C18 0.040(3) 0.051(4) 0.061(4) 0.022(3) 0.003(3) 0.011(3)
C26 0.051(4) 0.062(5) 0.116(7) 0.062(5) -0.028(4) -0.008(4)
C19 0.051(4) 0.044(3) 0.046(3) 0.025(3) -0.002(3) 0.009(3)
C20 0.047(4) 0.050(4) 0.064(4) 0.010(3) 0.019(3) -0.002(3)
C15 0.048(4) 0.063(4) 0.057(4) 0.041(3) -0.001(3) 0.011(3)
C17 0.052(4) 0.041(3) 0.044(3) 0.012(3) 0.006(3) 0.000(3)
C4 0.055(5) 0.082(6) 0.088(6) 0.042(5) -0.009(4) -0.011(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
Co1 O1 2.018(4) . ?
Co1 O3 2.051(4) 2_756 ?
Co1 N2 2.063(4) . ?
Co1 N1 2.068(5) . ?
Co1 O4 2.319(4) 2_756 ?
S1 C8 1.783(6) . ?
S1 C6 1.793(7) . ?
O3 C14 1.289(7) . ?
O3 Co1 2.051(4) 2_756 ?
O4 C14 1.250(7) . ?
O4 Co1 2.319(4) 2_756 ?
O1 C1 1.266(8) . ?
O2 C1 1.260(7) . ?
O6 C11 1.353(7) . ?
O6 H6 0.8400 . ?
O5 C3 1.359(8) . ?
O5 H5A 0.8400 . ?
N2 C21 1.335(8) . ?
N2 C25 1.341(7) . ?
N1 C19 1.336(7) . ?
N1 C15 1.347(7) . ?
C2 C3 1.391(9) . ?
C2 C7 1.400(8) . ?
C2 C1 1.494(8) . ?
C10 C9 1.392(8) . ?
C10 C11 1.406(8) . ?
C10 C14 1.473(8) . ?
C7 C6 1.386(9) . ?
C7 H7 0.9500 . ?
C16 C17 1.366(9) . ?
C16 C15 1.377(9) . ?
C16 H16 0.9500 . ?
C8 C13 1.382(8) . ?
C8 C9 1.393(8) . ?
C9 H9 0.9500 . ?
C13 C12 1.383(9) . ?
C13 H13 0.9500 . ?
C23 C22 1.366(10) . ?
C23 C24 1.370(11) . ?
C23 C26 1.498(8) . ?
C11 C12 1.390(8) . ?
C21 C22 1.381(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C25 C24 1.383(9) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C12 H12 0.9500 . ?
C6 C5 1.382(11) . ?
C5 C4 1.364(12) . ?
C5 H5 0.9500 . ?
C3 C4 1.385(11) . ?
C18 C19 1.357(9) . ?
C18 C17 1.387(9) . ?
C18 H18 0.9500 . ?
C26 C26 1.543(14) 2_665 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C19 H19 0.9500 . ?
C20 C20 1.483(13) 2_556 ?
C20 C17 1.526(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?

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 Co1 O3 135.28(19) . 2_756 ?
O1 Co1 N2 103.72(19) . . ?
O3 Co1 N2 100.02(18) 2_756 . ?
O1 Co1 N1 97.6(2) . . ?
O3 Co1 N1 115.29(19) 2_756 . ?
N2 Co1 N1 99.22(19) . . ?
O1 Co1 O4 94.14(18) . 2_756 ?
O3 Co1 O4 59.77(16) 2_756 2_756 ?
N2 Co1 O4 159.55(18) . 2_756 ?
N1 Co1 O4 88.03(18) . 2_756 ?
C8 S1 C6 106.3(3) . . ?
C14 O3 Co1 96.0(3) . 2_756 ?
C14 O4 Co1 84.8(4) . 2_756 ?
C1 O1 Co1 104.8(4) . . ?
C11 O6 H6 109.5 . . ?
C3 O5 H5A 109.5 . . ?
C21 N2 C25 118.2(5) . . ?
C21 N2 Co1 121.1(4) . . ?
C25 N2 Co1 120.7(4) . . ?
C19 N1 C15 115.9(5) . . ?
C19 N1 Co1 124.5(4) . . ?
C15 N1 Co1 117.9(4) . . ?
C3 C2 C7 119.2(6) . . ?
C3 C2 C1 120.9(6) . . ?
C7 C2 C1 119.8(6) . . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C2 118.9(6) . . ?
O1 C1 C2 119.1(5) . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 C14 120.0(5) . . ?
C11 C10 C14 120.6(5) . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C13 C8 C9 118.7(5) . . ?
C13 C8 S1 115.0(4) . . ?
C9 C8 S1 126.2(5) . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C12 C13 C8 121.6(6) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C22 C23 C24 117.3(6) . . ?
C22 C23 C26 121.4(7) . . ?
C24 C23 C26 121.2(7) . . ?
O6 C11 C12 117.6(5) . . ?
O6 C11 C10 122.8(5) . . ?
C12 C11 C10 119.7(5) . . ?
N2 C21 C22 122.6(6) . . ?
N2 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N2 C25 C24 120.9(6) . . ?
N2 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 S1 117.6(6) . . ?
C5 C6 S1 122.3(5) . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O5 C3 C4 117.9(7) . . ?
O5 C3 C2 122.3(6) . . ?
C4 C3 C2 119.7(7) . . ?
O4 C14 O3 119.2(5) . . ?
O4 C14 C10 121.2(6) . . ?
O3 C14 C10 119.6(5) . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C23 C26 C26 111.0(7) . 2_665 ?
C23 C26 H26A 109.4 . . ?
C26 C26 H26A 109.4 2_665 . ?
C23 C26 H26B 109.4 . . ?
C26 C26 H26B 109.4 2_665 . ?
H26A C26 H26B 108.0 . . ?
N1 C19 C18 123.5(5) . . ?
N1 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C20 C20 C17 111.5(7) 2_556 . ?
C20 C20 H20A 109.3 2_556 . ?
C17 C20 H20A 109.3 . . ?
C20 C20 H20B 109.3 2_556 . ?
C17 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N1 C15 C16 123.4(6) . . ?
N1 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C16 C17 C18 116.7(6) . . ?
C16 C17 C20 121.3(6) . . ?
C18 C17 C20 122.1(6) . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.200
_database_code_depnum_ccdc_archive 'CCDC 950225'