# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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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
#  of the CCDC or of third parties, and may not be copied or further
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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            'C90 H62 Cd2 N2 O20'
_chemical_formula_weight         1716.24

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.0107(19)
_cell_length_b                   14.519(4)
_cell_length_c                   17.487(4)
_cell_angle_alpha                109.295(3)
_cell_angle_beta                 97.629(3)
_cell_angle_gamma                103.764(3)
_cell_volume                     1814.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_T_max  0.8412
_exptl_absorpt_process_details   ?

_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  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11272
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6996
_reflns_number_gt                5686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0863P)²+1.5240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6996
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 1.25304(4) 0.42333(3) 0.44059(2) 0.03600(14) Uani 1 1 d . . .
C1 C 0.9485(6) 0.3080(3) 0.3223(3) 0.0372(10) Uani 1 1 d . . .
C2 C 0.7942(6) 0.2356(3) 0.2530(3) 0.0315(9) Uani 1 1 d . . .
C3 C 0.8030(6) 0.2147(3) 0.1701(3) 0.0348(10) Uani 1 1 d . . .
H3A H 0.9037 0.2474 0.1572 0.042 Uiso 1 1 calc R . .
C4 C 0.6599(6) 0.1447(4) 0.1071(3) 0.0419(11) Uani 1 1 d . . .
H4A H 0.6633 0.1323 0.0517 0.050 Uiso 1 1 calc R . .
C5 C 0.5126(6) 0.0935(4) 0.1262(3) 0.0392(11) Uani 1 1 d . . .
H5A H 0.4185 0.0459 0.0834 0.047 Uiso 1 1 calc R . .
C6 C 0.5031(6) 0.1118(3) 0.2076(3) 0.0312(9) Uani 1 1 d . . .
C7 C 0.6438(6) 0.1848(3) 0.2709(3) 0.0328(9) Uani 1 1 d . . .
H7A H 0.6367 0.1997 0.3261 0.039 Uiso 1 1 calc R . .
C8 C 0.3396(6) 0.0597(3) 0.2282(3) 0.0327(9) Uani 1 1 d . . .
C9 C 0.1986(6) 0.0997(4) 0.2248(4) 0.0456(12) Uani 1 1 d . . .
H9A H 0.2101 0.1565 0.2101 0.055 Uiso 1 1 calc R . .
C10 C 0.0426(7) 0.0578(4) 0.2427(4) 0.0514(14) Uani 1 1 d . . .
H10A H -0.0500 0.0857 0.2391 0.062 Uiso 1 1 calc R . .
C11 C 0.0239(6) -0.0249(4) 0.2656(3) 0.0450(12) Uani 1 1 d . . .
H11A H -0.0802 -0.0516 0.2794 0.054 Uiso 1 1 calc R . .
C12 C 0.1582(5) -0.0691(3) 0.2684(3) 0.0344(10) Uani 1 1 d . . .
C13 C 0.3195(5) -0.0268(3) 0.2501(3) 0.0285(9) Uani 1 1 d . . .
C14 C 0.1309(6) -0.1590(4) 0.2938(3) 0.0396(11) Uani 1 1 d . . .
C15 C 0.2759(6) -0.2053(3) 0.2992(3) 0.0347(10) Uani 1 1 d . . .
C16 C 0.2562(6) -0.2877(4) 0.3248(3) 0.0423(11) Uani 1 1 d . . .
H16A H 0.1528 -0.3128 0.3398 0.051 Uiso 1 1 calc R . .
C17 C 0.3881(7) -0.3319(4) 0.3279(4) 0.0501(13) Uani 1 1 d . . .
H17A H 0.3740 -0.3870 0.3449 0.060 Uiso 1 1 calc R . .
C18 C 0.5423(7) -0.2952(4) 0.3059(4) 0.0516(13) Uani 1 1 d . . .
H18A H 0.6310 -0.3263 0.3074 0.062 Uiso 1 1 calc R . .
C19 C 0.5651(6) -0.2128(3) 0.2819(3) 0.0389(11) Uani 1 1 d . . .
H19A H 0.6697 -0.1880 0.2677 0.047 Uiso 1 1 calc R . .
C20 C 0.4326(5) -0.1664(3) 0.2787(3) 0.0301(9) Uani 1 1 d . . .
C21 C 0.4632(5) -0.0752(3) 0.2548(3) 0.0337(10) Uani 1 1 d . . .
C22 C 1.3500(6) 0.5009(3) 0.6168(3) 0.0339(10) Uani 1 1 d . . .
C23 C 1.3697(5) 0.5392(3) 0.7085(2) 0.0256(8) Uani 1 1 d . . .
C24 C 1.5201(5) 0.6136(3) 0.7619(3) 0.0289(9) Uani 1 1 d . . .
H24A H 1.6134 0.6399 0.7411 0.035 Uiso 1 1 calc R . .
C25 C 1.5304(6) 0.6489(3) 0.8472(3) 0.0347(10) Uani 1 1 d . . .
H25A H 1.6299 0.7006 0.8833 0.042 Uiso 1 1 calc R . .
C26 C 1.3943(6) 0.6079(3) 0.8792(3) 0.0325(9) Uani 1 1 d . . .
H26A H 1.4031 0.6321 0.9363 0.039 Uiso 1 1 calc R . .
C27 C 1.2450(5) 0.5309(3) 0.8258(3) 0.0266(8) Uani 1 1 d . . .
C28 C 1.2313(5) 0.4988(3) 0.7408(3) 0.0271(9) Uani 1 1 d . . .
H28A H 1.1290 0.4498 0.7046 0.033 Uiso 1 1 calc R . .
C29 C 1.0901(5) 0.4876(3) 0.8572(2) 0.0268(8) Uani 1 1 d . . .
C30 C 0.9487(6) 0.5260(3) 0.8513(3) 0.0367(10) Uani 1 1 d . . .
H30A H 0.9546 0.5769 0.8296 0.044 Uiso 1 1 calc R . .
C31 C 0.7974(6) 0.4899(4) 0.8771(3) 0.0396(11) Uani 1 1 d . . .
H31A H 0.7048 0.5179 0.8740 0.048 Uiso 1 1 calc R . .
C32 C 0.7862(6) 0.4132(3) 0.9068(3) 0.0346(10) Uani 1 1 d . . .
H32A H 0.6856 0.3892 0.9243 0.041 Uiso 1 1 calc R . .
C33 C 0.9233(5) 0.3707(3) 0.9113(3) 0.0277(9) Uani 1 1 d . . .
C34 C 1.0791(5) 0.4088(3) 0.8882(3) 0.0278(9) Uani 1 1 d . . .
C35 C 0.8973(6) 0.2832(3) 0.9400(3) 0.0340(10) Uani 1 1 d . . .
C36 C 1.0403(6) 0.2350(3) 0.9424(3) 0.0304(9) Uani 1 1 d . . .
C37 C 1.0170(7) 0.1495(4) 0.9641(3) 0.0447(12) Uani 1 1 d . . .
H37A H 0.9144 0.1251 0.9800 0.054 Uiso 1 1 calc R . .
C38 C 1.1460(7) 0.1011(4) 0.9619(4) 0.0499(13) Uani 1 1 d . . .
H38A H 1.1297 0.0437 0.9760 0.060 Uiso 1 1 calc R . .
C39 C 1.2998(6) 0.1375(4) 0.9389(3) 0.0421(11) Uani 1 1 d . . .
H39A H 1.3863 0.1046 0.9375 0.051 Uiso 1 1 calc R . .
C40 C 1.3240(6) 0.2224(3) 0.9182(3) 0.0345(10) Uani 1 1 d . . .
H40A H 1.4276 0.2469 0.9031 0.041 Uiso 1 1 calc R . .
C41 C 1.1962(5) 0.2716(3) 0.9195(3) 0.0293(9) Uani 1 1 d . . .
C42 C 1.2260(6) 0.3643(3) 0.8963(3) 0.0326(10) Uani 1 1 d . . .
O1 O 0.9363(5) 0.3264(3) 0.3963(2) 0.0562(10) Uani 1 1 d . . .
O2 O 1.0898(4) 0.3458(3) 0.3049(2) 0.0470(8) Uani 1 1 d . . .
O3 O -0.0085(5) -0.1932(3) 0.3101(3) 0.0719(13) Uani 1 1 d . . .
O4 O 0.6053(5) -0.0406(3) 0.2414(3) 0.0637(12) Uani 1 1 d . . .
O5 O 1.2010(4) 0.4470(3) 0.5702(2) 0.0508(9) Uani 1 1 d . . .
O6 O 1.4778(5) 0.5213(3) 0.5854(2) 0.0598(11) Uani 1 1 d . . .
O7 O 0.7579(5) 0.2482(3) 0.9561(3) 0.0553(10) Uani 1 1 d . . .
O8 O 1.3700(5) 0.4002(3) 0.8852(3) 0.0638(12) Uani 1 1 d . . .
O9 O 1.3439(10) 0.2818(4) 0.4410(4) 0.107(2) Uani 1 1 d . . .
O1W O 1.1663(5) 0.5709(3) 0.4572(2) 0.0547(9) Uani 1 1 d . . .
H1WB H 1.0685 0.5664 0.4283 0.066 Uiso 1 1 d R . .
H1WA H 1.2326 0.6287 0.4921 0.066 Uiso 1 1 d R . .
C44 C 1.469(2) 0.1416(12) 0.4730(10) 0.211(7) Uiso 1 1 d . . .
H44A H 1.4837 0.0841 0.4855 0.317 Uiso 1 1 calc R . .
H44B H 1.5530 0.2033 0.5131 0.317 Uiso 1 1 calc R . .
H44C H 1.4862 0.1336 0.4182 0.317 Uiso 1 1 calc R . .
C45 C 1.264(3) 0.2284(15) 0.4584(12) 0.204(8) Uiso 1 1 d . . .
H45A H 1.1541 0.2384 0.4622 0.245 Uiso 1 1 calc R . .
C43 C 1.217(3) 0.0740(14) 0.4963(13) 0.252(9) Uiso 1 1 d . . .
H43A H 1.0981 0.0713 0.5005 0.379 Uiso 1 1 calc R . .
H43B H 1.2858 0.0825 0.5489 0.379 Uiso 1 1 calc R . .
H43C H 1.2176 0.0115 0.4544 0.379 Uiso 1 1 calc R . .
N1 N 1.2829(16) 0.1477(9) 0.4767(7) 0.154(4) Uiso 1 1 d . . .


_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 O6 2.276(3) 2_866 ?
Cd1 O5 2.288(3) . ?
Cd1 O2 2.306(4) . ?
Cd1 O9 2.339(6) . ?
Cd1 O1W 2.347(4) . ?
Cd1 O1 2.465(3) . ?
Cd1 O6 2.621(4) . ?
Cd1 C1 2.732(5) . ?
Cd1 C22 2.832(5) . ?
C1 O1 1.254(6) . ?
C1 O2 1.257(6) . ?
C1 C2 1.498(6) . ?
C2 C7 1.386(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.390(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(6) . ?
C6 C8 1.500(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.390(6) . ?
C8 C13 1.409(6) . ?
C9 C10 1.377(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.419(6) . ?
C12 C14 1.492(6) . ?
C13 C21 1.492(6) . ?
C14 O3 1.220(5) . ?
C14 C15 1.481(6) . ?
C15 C20 1.393(6) . ?
C15 C16 1.394(6) . ?
C16 C17 1.363(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.490(6) . ?
C21 O4 1.217(5) . ?
C22 O6 1.244(5) . ?
C22 O5 1.256(6) . ?
C22 C23 1.486(6) . ?
C23 C24 1.380(6) . ?
C23 C28 1.402(5) . ?
C24 C25 1.391(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.389(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.389(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(6) . ?
C27 C29 1.508(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.383(6) . ?
C29 C34 1.408(6) . ?
C30 C31 1.395(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.367(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.387(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.407(6) . ?
C33 C35 1.494(6) . ?
C34 C42 1.483(6) . ?
C35 O7 1.221(5) . ?
C35 C36 1.481(6) . ?
C36 C37 1.391(6) . ?
C36 C41 1.401(6) . ?
C37 C38 1.379(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.386(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.374(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.379(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.506(6) . ?
C42 O8 1.216(5) . ?
O6 Cd1 2.276(3) 2_866 ?
O9 C45 1.039(18) . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8500 . ?
C44 N1 1.519(17) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N1 1.348(18) . ?
C45 H45A 0.9300 . ?
C43 N1 1.249(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cd1 O5 124.84(13) 2_866 . ?
O6 Cd1 O2 98.29(13) 2_866 . ?
O5 Cd1 O2 136.86(12) . . ?
O6 Cd1 O9 83.9(2) 2_866 . ?
O5 Cd1 O9 89.32(18) . . ?
O2 Cd1 O9 95.07(18) . . ?
O6 Cd1 O1W 98.13(15) 2_866 . ?
O5 Cd1 O1W 84.22(14) . . ?
O2 Cd1 O1W 90.99(14) . . ?
O9 Cd1 O1W 173.26(16) . . ?
O6 Cd1 O1 152.56(13) 2_866 . ?
O5 Cd1 O1 82.39(12) . . ?
O2 Cd1 O1 54.52(12) . . ?
O9 Cd1 O1 94.0(2) . . ?
O1W Cd1 O1 87.09(14) . . ?
O6 Cd1 O6 73.20(13) 2_866 . ?
O5 Cd1 O6 51.67(11) . . ?
O2 Cd1 O6 171.43(10) . . ?
O9 Cd1 O6 85.25(18) . . ?
O1W Cd1 O6 89.20(14) . . ?
O1 Cd1 O6 134.04(11) . . ?
O6 Cd1 C1 125.34(14) 2_866 . ?
O5 Cd1 C1 109.70(13) . . ?
O2 Cd1 C1 27.25(13) . . ?
O9 Cd1 C1 94.05(19) . . ?
O1W Cd1 C1 89.97(14) . . ?
O1 Cd1 C1 27.31(13) . . ?
O6 Cd1 C1 161.32(13) . . ?
O6 Cd1 C22 99.21(13) 2_866 . ?
O5 Cd1 C22 25.68(12) . . ?
O2 Cd1 C22 162.46(13) . . ?
O9 Cd1 C22 87.84(17) . . ?
O1W Cd1 C22 85.50(13) . . ?
O1 Cd1 C22 108.07(12) . . ?
O6 Cd1 C22 26.01(11) . . ?
C1 Cd1 C22 135.38(13) . . ?
O1 C1 O2 121.4(4) . . ?
O1 C1 C2 119.3(4) . . ?
O2 C1 C2 119.2(4) . . ?
O1 C1 Cd1 64.4(2) . . ?
O2 C1 Cd1 57.1(2) . . ?
C2 C1 Cd1 172.8(3) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 120.1(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 118.7(4) . . ?
C5 C6 C8 120.7(4) . . ?
C7 C6 C8 120.4(4) . . ?
C2 C7 C6 121.3(4) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C9 C8 C13 118.2(4) . . ?
C9 C8 C6 117.3(4) . . ?
C13 C8 C6 124.5(4) . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C14 118.3(4) . . ?
C13 C12 C14 121.5(4) . . ?
C8 C13 C12 119.2(4) . . ?
C8 C13 C21 122.0(4) . . ?
C12 C13 C21 118.8(4) . . ?
O3 C14 C15 120.9(4) . . ?
O3 C14 C12 120.3(4) . . ?
C15 C14 C12 118.8(4) . . ?
C20 C15 C16 119.7(4) . . ?
C20 C15 C14 120.0(4) . . ?
C16 C15 C14 120.2(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C15 119.1(4) . . ?
C19 C20 C21 119.2(4) . . ?
C15 C20 C21 121.7(4) . . ?
O4 C21 C20 119.7(4) . . ?
O4 C21 C13 121.3(4) . . ?
C20 C21 C13 119.0(3) . . ?
O6 C22 O5 119.5(4) . . ?
O6 C22 C23 121.4(4) . . ?
O5 C22 C23 119.1(4) . . ?
O6 C22 Cd1 67.5(3) . . ?
O5 C22 Cd1 52.1(2) . . ?
C23 C22 Cd1 170.7(3) . . ?
C24 C23 C28 119.8(4) . . ?
C24 C23 C22 121.4(4) . . ?
C28 C23 C22 118.8(4) . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 C29 118.7(4) . . ?
C26 C27 C29 121.9(4) . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
C30 C29 C34 119.2(4) . . ?
C30 C29 C27 116.7(4) . . ?
C34 C29 C27 124.1(4) . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 C35 117.6(4) . . ?
C34 C33 C35 122.1(4) . . ?
C33 C34 C29 118.9(4) . . ?
C33 C34 C42 119.2(4) . . ?
C29 C34 C42 121.9(3) . . ?
O7 C35 C36 120.7(4) . . ?
O7 C35 C33 121.0(4) . . ?
C36 C35 C33 118.1(3) . . ?
C37 C36 C41 119.4(4) . . ?
C37 C36 C35 119.9(4) . . ?
C41 C36 C35 120.6(4) . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C40 C41 C36 119.7(4) . . ?
C40 C41 C42 119.6(4) . . ?
C36 C41 C42 120.7(4) . . ?
O8 C42 C34 122.5(4) . . ?
O8 C42 C41 118.7(4) . . ?
C34 C42 C41 118.8(3) . . ?
C1 O1 Cd1 88.3(3) . . ?
C1 O2 Cd1 95.6(3) . . ?
C22 O5 Cd1 102.2(3) . . ?
C22 O6 Cd1 166.7(4) . 2_866 ?
C22 O6 Cd1 86.5(3) . . ?
Cd1 O6 Cd1 106.80(13) 2_866 . ?
C45 O9 Cd1 117.7(13) . . ?
Cd1 O1W H1WB 119.9 . . ?
Cd1 O1W H1WA 120.1 . . ?
H1WB O1W H1WA 120.0 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 N1 134(2) . . ?
O9 C45 H45A 112.9 . . ?
N1 C45 H45A 112.9 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 N1 C45 148.4(18) . . ?
C43 N1 C44 103.0(15) . . ?
C45 N1 C44 108.6(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Cd1 C1 O1 176.3(3) 2_866 . . . ?
O5 Cd1 C1 O1 0.2(3) . . . . ?
O2 Cd1 C1 O1 -175.9(5) . . . . ?
O9 Cd1 C1 O1 90.9(3) . . . . ?
O1W Cd1 C1 O1 -83.7(3) . . . . ?
O6 Cd1 C1 O1 3.7(6) . . . . ?
C22 Cd1 C1 O1 -0.1(4) . . . . ?
O6 Cd1 C1 O2 -7.8(4) 2_866 . . . ?
O5 Cd1 C1 O2 176.1(3) . . . . ?
O9 Cd1 C1 O2 -93.2(3) . . . . ?
O1W Cd1 C1 O2 92.2(3) . . . . ?
O1 Cd1 C1 O2 175.9(5) . . . . ?
O6 Cd1 C1 O2 179.6(4) . . . . ?
C22 Cd1 C1 O2 175.8(3) . . . . ?
O6 Cd1 C1 C2 54(3) 2_866 . . . ?
O5 Cd1 C1 C2 -122(3) . . . . ?
O2 Cd1 C1 C2 61(3) . . . . ?
O9 Cd1 C1 C2 -32(3) . . . . ?
O1W Cd1 C1 C2 154(3) . . . . ?
O1 Cd1 C1 C2 -123(3) . . . . ?
O6 Cd1 C1 C2 -119(3) . . . . ?
C22 Cd1 C1 C2 -123(3) . . . . ?
O1 C1 C2 C7 -4.0(7) . . . . ?
O2 C1 C2 C7 173.1(4) . . . . ?
Cd1 C1 C2 C7 115(3) . . . . ?
O1 C1 C2 C3 179.1(4) . . . . ?
O2 C1 C2 C3 -3.8(7) . . . . ?
Cd1 C1 C2 C3 -61(3) . . . . ?
C7 C2 C3 C4 1.0(7) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C4 C5 C6 C8 177.1(4) . . . . ?
C3 C2 C7 C6 1.4(7) . . . . ?
C1 C2 C7 C6 -175.6(4) . . . . ?
C5 C6 C7 C2 -2.5(7) . . . . ?
C8 C6 C7 C2 -178.3(4) . . . . ?
C5 C6 C8 C9 -79.6(6) . . . . ?
C7 C6 C8 C9 96.2(5) . . . . ?
C5 C6 C8 C13 100.1(5) . . . . ?
C7 C6 C8 C13 -84.1(6) . . . . ?
C13 C8 C9 C10 0.4(8) . . . . ?
C6 C8 C9 C10 -179.9(5) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C9 C10 C11 C12 -2.2(9) . . . . ?
C10 C11 C12 C13 2.1(8) . . . . ?
C10 C11 C12 C14 180.0(5) . . . . ?
C9 C8 C13 C12 -0.5(7) . . . . ?
C6 C8 C13 C12 179.8(4) . . . . ?
C9 C8 C13 C21 179.7(4) . . . . ?
C6 C8 C13 C21 0.0(7) . . . . ?
C11 C12 C13 C8 -0.7(7) . . . . ?
C14 C12 C13 C8 -178.6(4) . . . . ?
C11 C12 C13 C21 179.1(4) . . . . ?
C14 C12 C13 C21 1.3(7) . . . . ?
C11 C12 C14 O3 1.4(8) . . . . ?
C13 C12 C14 O3 179.3(5) . . . . ?
C11 C12 C14 C15 -178.4(5) . . . . ?
C13 C12 C14 C15 -0.6(7) . . . . ?
O3 C14 C15 C20 178.6(5) . . . . ?
C12 C14 C15 C20 -1.6(7) . . . . ?
O3 C14 C15 C16 -1.4(8) . . . . ?
C12 C14 C15 C16 178.4(5) . . . . ?
C20 C15 C16 C17 -1.5(8) . . . . ?
C14 C15 C16 C17 178.5(5) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C19 1.0(9) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C18 C19 C20 C15 -0.7(7) . . . . ?
C18 C19 C20 C21 178.2(5) . . . . ?
C16 C15 C20 C19 1.8(7) . . . . ?
C14 C15 C20 C19 -178.2(4) . . . . ?
C16 C15 C20 C21 -177.1(4) . . . . ?
C14 C15 C20 C21 2.9(7) . . . . ?
C19 C20 C21 O4 -2.6(7) . . . . ?
C15 C20 C21 O4 176.3(5) . . . . ?
C19 C20 C21 C13 179.0(4) . . . . ?
C15 C20 C21 C13 -2.1(7) . . . . ?
C8 C13 C21 O4 1.4(7) . . . . ?
C12 C13 C21 O4 -178.4(5) . . . . ?
C8 C13 C21 C20 179.8(4) . . . . ?
C12 C13 C21 C20 0.0(6) . . . . ?
O6 Cd1 C22 O6 0.1(4) 2_866 . . . ?
O5 Cd1 C22 O6 176.5(5) . . . . ?
O2 Cd1 C22 O6 -176.4(4) . . . . ?
O9 Cd1 C22 O6 83.6(3) . . . . ?
O1W Cd1 C22 O6 -97.5(3) . . . . ?
O1 Cd1 C22 O6 177.1(3) . . . . ?
C1 Cd1 C22 O6 177.2(3) . . . . ?
O6 Cd1 C22 O5 -176.4(3) 2_866 . . . ?
O2 Cd1 C22 O5 7.1(6) . . . . ?
O9 Cd1 C22 O5 -92.9(4) . . . . ?
O1W Cd1 C22 O5 86.0(3) . . . . ?
O1 Cd1 C22 O5 0.6(3) . . . . ?
O6 Cd1 C22 O5 -176.5(5) . . . . ?
C1 Cd1 C22 O5 0.7(4) . . . . ?
O6 Cd1 C22 C23 162.1(18) 2_866 . . . ?
O5 Cd1 C22 C23 -21.4(17) . . . . ?
O2 Cd1 C22 C23 -14(2) . . . . ?
O9 Cd1 C22 C23 -114.4(18) . . . . ?
O1W Cd1 C22 C23 64.6(18) . . . . ?
O1 Cd1 C22 C23 -20.8(19) . . . . ?
O6 Cd1 C22 C23 162(2) . . . . ?
C1 Cd1 C22 C23 -20.8(19) . . . . ?
O6 C22 C23 C24 12.1(7) . . . . ?
O5 C22 C23 C24 -167.7(4) . . . . ?
Cd1 C22 C23 C24 -148.4(16) . . . . ?
O6 C22 C23 C28 -168.3(4) . . . . ?
O5 C22 C23 C28 11.9(6) . . . . ?
Cd1 C22 C23 C28 31(2) . . . . ?
C28 C23 C24 C25 -1.3(6) . . . . ?
C22 C23 C24 C25 178.4(4) . . . . ?
C23 C24 C25 C26 2.1(7) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C28 -2.6(6) . . . . ?
C25 C26 C27 C29 -177.0(4) . . . . ?
C26 C27 C28 C23 3.4(6) . . . . ?
C29 C27 C28 C23 178.0(4) . . . . ?
C24 C23 C28 C27 -1.5(6) . . . . ?
C22 C23 C28 C27 178.9(4) . . . . ?
C28 C27 C29 C30 -76.4(5) . . . . ?
C26 C27 C29 C30 98.1(5) . . . . ?
C28 C27 C29 C34 100.9(5) . . . . ?
C26 C27 C29 C34 -84.7(5) . . . . ?
C34 C29 C30 C31 1.5(7) . . . . ?
C27 C29 C30 C31 178.8(4) . . . . ?
C29 C30 C31 C32 -1.7(8) . . . . ?
C30 C31 C32 C33 -0.3(7) . . . . ?
C31 C32 C33 C34 2.5(7) . . . . ?
C31 C32 C33 C35 -176.7(4) . . . . ?
C32 C33 C34 C29 -2.7(6) . . . . ?
C35 C33 C34 C29 176.4(4) . . . . ?
C32 C33 C34 C42 177.9(4) . . . . ?
C35 C33 C34 C42 -3.0(6) . . . . ?
C30 C29 C34 C33 0.7(6) . . . . ?
C27 C29 C34 C33 -176.4(4) . . . . ?
C30 C29 C34 C42 -179.9(4) . . . . ?
C27 C29 C34 C42 3.0(6) . . . . ?
C32 C33 C35 O7 2.6(7) . . . . ?
C34 C33 C35 O7 -176.5(5) . . . . ?
C32 C33 C35 C36 178.0(4) . . . . ?
C34 C33 C35 C36 -1.1(6) . . . . ?
O7 C35 C36 C37 -0.7(7) . . . . ?
C33 C35 C36 C37 -176.2(4) . . . . ?
O7 C35 C36 C41 176.3(5) . . . . ?
C33 C35 C36 C41 0.9(6) . . . . ?
C41 C36 C37 C38 -0.7(8) . . . . ?
C35 C36 C37 C38 176.5(5) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C38 C39 C40 0.1(9) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C36 0.2(7) . . . . ?
C39 C40 C41 C42 -179.9(4) . . . . ?
C37 C36 C41 C40 0.3(7) . . . . ?
C35 C36 C41 C40 -176.8(4) . . . . ?
C37 C36 C41 C42 -179.6(4) . . . . ?
C35 C36 C41 C42 3.3(6) . . . . ?
C33 C34 C42 O8 -172.6(5) . . . . ?
C29 C34 C42 O8 8.0(7) . . . . ?
C33 C34 C42 C41 7.1(6) . . . . ?
C29 C34 C42 C41 -172.3(4) . . . . ?
C40 C41 C42 O8 -7.5(7) . . . . ?
C36 C41 C42 O8 172.4(5) . . . . ?
C40 C41 C42 C34 172.8(4) . . . . ?
C36 C41 C42 C34 -7.4(6) . . . . ?
O2 C1 O1 Cd1 -4.0(5) . . . . ?
C2 C1 O1 Cd1 173.0(4) . . . . ?
O6 Cd1 O1 C1 -6.5(5) 2_866 . . . ?
O5 Cd1 O1 C1 -179.8(3) . . . . ?
O2 Cd1 O1 C1 2.3(3) . . . . ?
O9 Cd1 O1 C1 -91.1(3) . . . . ?
O1W Cd1 O1 C1 95.6(3) . . . . ?
O6 Cd1 O1 C1 -178.3(3) . . . . ?
C22 Cd1 O1 C1 179.9(3) . . . . ?
O1 C1 O2 Cd1 4.3(5) . . . . ?
C2 C1 O2 Cd1 -172.7(4) . . . . ?
O6 Cd1 O2 C1 173.6(3) 2_866 . . . ?
O5 Cd1 O2 C1 -5.4(4) . . . . ?
O9 Cd1 O2 C1 89.0(3) . . . . ?
O1W Cd1 O2 C1 -88.0(3) . . . . ?
O1 Cd1 O2 C1 -2.3(3) . . . . ?
O6 Cd1 O2 C1 -179(38) . . . . ?
C22 Cd1 O2 C1 -9.9(6) . . . . ?
O6 C22 O5 Cd1 -3.7(5) . . . . ?
C23 C22 O5 Cd1 176.1(3) . . . . ?
O6 Cd1 O5 C22 4.3(4) 2_866 . . . ?
O2 Cd1 O5 C22 -176.9(3) . . . . ?
O9 Cd1 O5 C22 86.4(4) . . . . ?
O1W Cd1 O5 C22 -91.6(3) . . . . ?
O1 Cd1 O5 C22 -179.4(3) . . . . ?
O6 Cd1 O5 C22 1.9(3) . . . . ?
C1 Cd1 O5 C22 -179.5(3) . . . . ?
O5 C22 O6 Cd1 -176.5(14) . . . 2_866 ?
C23 C22 O6 Cd1 4(2) . . . 2_866 ?
Cd1 C22 O6 Cd1 -180(100) . . . 2_866 ?
O5 C22 O6 Cd1 3.2(5) . . . . ?
C23 C22 O6 Cd1 -176.6(4) . . . . ?
O6 Cd1 O6 C22 -179.9(4) 2_866 . . . ?
O5 Cd1 O6 C22 -1.9(3) . . . . ?
O2 Cd1 O6 C22 172.7(8) . . . . ?
O9 Cd1 O6 C22 -94.8(3) . . . . ?
O1W Cd1 O6 C22 81.3(3) . . . . ?
O1 Cd1 O6 C22 -3.8(4) . . . . ?
C1 Cd1 O6 C22 -6.2(6) . . . . ?
O6 Cd1 O6 Cd1 0.0 2_866 . . 2_866 ?
O5 Cd1 O6 Cd1 178.0(3) . . . 2_866 ?
O2 Cd1 O6 Cd1 -7.4(10) . . . 2_866 ?
O9 Cd1 O6 Cd1 85.1(2) . . . 2_866 ?
O1W Cd1 O6 Cd1 -98.74(18) . . . 2_866 ?
O1 Cd1 O6 Cd1 176.09(15) . . . 2_866 ?
C1 Cd1 O6 Cd1 173.7(3) . . . 2_866 ?
C22 Cd1 O6 Cd1 179.9(4) . . . 2_866 ?
O6 Cd1 O9 C45 173.0(13) 2_866 . . . ?
O5 Cd1 O9 C45 47.9(13) . . . . ?
O2 Cd1 O9 C45 -89.1(13) . . . . ?
O1W Cd1 O9 C45 65(2) . . . . ?
O1 Cd1 O9 C45 -34.4(13) . . . . ?
O6 Cd1 O9 C45 99.5(13) . . . . ?
C1 Cd1 O9 C45 -61.8(13) . . . . ?
C22 Cd1 O9 C45 73.5(13) . . . . ?
Cd1 O9 C45 N1 -169.3(18) . . . . ?
O9 C45 N1 C43 -178(3) . . . . ?
O9 C45 N1 C44 3(3) . . . . ?


_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 939763'
#######################################################################
#
#                 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            'C90 H62 Mn2 N2 O20'
_chemical_formula_weight         1601.30

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.012(6)
_cell_length_b                   14.559(14)
_cell_length_c                   17.184(14)
_cell_angle_alpha                108.545(12)
_cell_angle_beta                 97.460(9)
_cell_angle_gamma                103.804(9)
_cell_volume                     1799(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_process_details   ?

_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  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10259
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6244
_reflns_number_gt                4722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.1154P)²+3.4982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     497
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.009
_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
Mn1 Mn 0.76113(9) -0.42239(5) 0.56404(4) 0.0349(2) Uani 1 1 d . . .
C1 C 1.0616(6) -0.3079(3) 0.6747(3) 0.0379(10) Uani 1 1 d . . .
C2 C 1.2147(5) -0.2352(3) 0.7442(3) 0.0300(9) Uani 1 1 d . . .
C3 C 1.2045(6) -0.2143(3) 0.8280(3) 0.0359(10) Uani 1 1 d . . .
H3A H 1.1041 -0.2477 0.8411 0.043 Uiso 1 1 calc R . .
C4 C 1.3423(6) -0.1444(4) 0.8915(3) 0.0415(11) Uani 1 1 d . . .
H4A H 1.3357 -0.1314 0.9474 0.050 Uiso 1 1 calc R . .
C5 C 1.4902(6) -0.0936(3) 0.8723(3) 0.0390(10) Uani 1 1 d . . .
H5A H 1.5830 -0.0466 0.9156 0.047 Uiso 1 1 calc R . .
C6 C 1.5028(5) -0.1114(3) 0.7896(3) 0.0300(9) Uani 1 1 d . . .
C7 C 1.3641(6) -0.1847(3) 0.7258(3) 0.0344(9) Uani 1 1 d . . .
H7A H 1.3727 -0.1997 0.6699 0.041 Uiso 1 1 calc R . .
C8 C 1.6667(5) -0.0599(3) 0.7695(3) 0.0326(9) Uani 1 1 d . . .
C9 C 1.8077(6) -0.1002(4) 0.7731(3) 0.0448(11) Uani 1 1 d . . .
H9A H 1.7948 -0.1575 0.7875 0.054 Uiso 1 1 calc R . .
C10 C 1.9653(7) -0.0583(4) 0.7561(4) 0.0530(13) Uani 1 1 d . . .
H10A H 2.0571 -0.0866 0.7599 0.064 Uiso 1 1 calc R . .
C11 C 1.9864(6) 0.0251(4) 0.7335(3) 0.0444(11) Uani 1 1 d . . .
H11A H 2.0917 0.0527 0.7207 0.053 Uiso 1 1 calc R . .
C12 C 1.8504(5) 0.0686(3) 0.7298(3) 0.0324(9) Uani 1 1 d . . .
C13 C 1.6892(5) 0.0266(3) 0.7475(3) 0.0293(9) Uani 1 1 d . . .
C14 C 1.8799(6) 0.1588(3) 0.7041(3) 0.0388(10) Uani 1 1 d . . .
C15 C 1.7363(5) 0.2053(3) 0.6993(3) 0.0337(9) Uani 1 1 d . . .
C16 C 1.7592(6) 0.2896(4) 0.6754(3) 0.0439(11) Uani 1 1 d . . .
H16A H 1.8641 0.3153 0.6613 0.053 Uiso 1 1 calc R . .
C17 C 1.6276(7) 0.3352(4) 0.6725(3) 0.0506(13) Uani 1 1 d . . .
H17A H 1.6437 0.3913 0.6562 0.061 Uiso 1 1 calc R . .
C18 C 1.4724(7) 0.2979(4) 0.6935(3) 0.0482(12) Uani 1 1 d . . .
H18A H 1.3845 0.3295 0.6924 0.058 Uiso 1 1 calc R . .
C19 C 1.4466(6) 0.2137(3) 0.7165(3) 0.0376(10) Uani 1 1 d . . .
H19A H 1.3408 0.1882 0.7299 0.045 Uiso 1 1 calc R . .
C20 C 1.5784(5) 0.1671(3) 0.7195(3) 0.0308(9) Uani 1 1 d . . .
C21 C 1.5452(5) 0.0748(3) 0.7422(3) 0.0330(9) Uani 1 1 d . . .
C22 C 0.6162(5) -0.5067(3) 0.3820(3) 0.0299(9) Uani 1 1 d . . .
C23 C 0.6115(5) -0.5426(3) 0.2899(2) 0.0255(8) Uani 1 1 d . . .
C24 C 0.4643(5) -0.6179(3) 0.2332(3) 0.0288(9) Uani 1 1 d . . .
H24A H 0.3675 -0.6448 0.2522 0.035 Uiso 1 1 calc R . .
C25 C 0.4641(6) -0.6520(3) 0.1485(3) 0.0332(9) Uani 1 1 d . . .
H25A H 0.3687 -0.7043 0.1107 0.040 Uiso 1 1 calc R . .
C26 C 0.6037(6) -0.6095(3) 0.1194(3) 0.0332(9) Uani 1 1 d . . .
H26A H 0.6010 -0.6328 0.0621 0.040 Uiso 1 1 calc R . .
C27 C 0.7484(5) -0.5323(3) 0.1749(2) 0.0263(8) Uani 1 1 d . . .
C28 C 0.7530(5) -0.5017(3) 0.2602(2) 0.0272(8) Uani 1 1 d . . .
H28A H 0.8525 -0.4531 0.2982 0.033 Uiso 1 1 calc R . .
C29 C 0.9047(5) -0.4882(3) 0.1444(2) 0.0279(8) Uani 1 1 d . . .
C30 C 1.0467(6) -0.5267(3) 0.1506(3) 0.0373(10) Uani 1 1 d . . .
H30A H 1.0406 -0.5776 0.1728 0.045 Uiso 1 1 calc R . .
C31 C 1.1977(6) -0.4909(4) 0.1243(3) 0.0403(11) Uani 1 1 d . . .
H31A H 1.2896 -0.5193 0.1270 0.048 Uiso 1 1 calc R . .
C32 C 1.2105(6) -0.4134(3) 0.0942(3) 0.0350(10) Uani 1 1 d . . .
H32A H 1.3114 -0.3894 0.0765 0.042 Uiso 1 1 calc R . .
C33 C 1.0730(5) -0.3702(3) 0.0902(2) 0.0282(8) Uani 1 1 d . . .
C34 C 0.9169(5) -0.4087(3) 0.1139(2) 0.0274(8) Uani 1 1 d . . .
C35 C 1.1009(5) -0.2825(3) 0.0628(3) 0.0341(10) Uani 1 1 d . . .
C36 C 0.9583(5) -0.2341(3) 0.0605(3) 0.0310(9) Uani 1 1 d . . .
C37 C 0.9818(6) -0.1494(4) 0.0374(3) 0.0429(11) Uani 1 1 d . . .
H37A H 1.0841 -0.1256 0.0206 0.051 Uiso 1 1 calc R . .
C38 C 0.8527(7) -0.1003(4) 0.0395(3) 0.0503(13) Uani 1 1 d . . .
H38A H 0.8693 -0.0430 0.0250 0.060 Uiso 1 1 calc R . .
C39 C 0.6994(6) -0.1368(4) 0.0632(3) 0.0409(11) Uani 1 1 d . . .
H39A H 0.6132 -0.1038 0.0648 0.049 Uiso 1 1 calc R . .
C40 C 0.6742(5) -0.2217(3) 0.0842(3) 0.0339(9) Uani 1 1 d . . .
H40A H 0.5704 -0.2461 0.0997 0.041 Uiso 1 1 calc R . .
C41 C 0.8024(5) -0.2714(3) 0.0827(2) 0.0289(9) Uani 1 1 d . . .
C42 C 0.7712(5) -0.3632(3) 0.1066(3) 0.0329(9) Uani 1 1 d . . .
O1 O 1.0725(5) -0.3264(3) 0.6000(2) 0.0541(9) Uani 1 1 d . . .
O2 O 0.9210(4) -0.3473(3) 0.6934(2) 0.0503(9) Uani 1 1 d . . .
O3 O 2.0206(5) 0.1938(3) 0.6886(3) 0.0698(12) Uani 1 1 d . . .
O4 O 1.4018(5) 0.0399(3) 0.7547(3) 0.0640(12) Uani 1 1 d . . .
O5 O 0.7634(4) -0.4625(3) 0.43305(18) 0.0449(8) Uani 1 1 d . . .
O6 O 0.4756(4) -0.5206(3) 0.4058(2) 0.0562(10) Uani 1 1 d . . .
O7 O 1.2402(4) -0.2476(3) 0.0456(3) 0.0546(10) Uani 1 1 d . . .
O8 O 0.6276(4) -0.3988(3) 0.1181(3) 0.0644(12) Uani 1 1 d . . .
O9 O 0.6851(8) -0.2873(4) 0.5612(3) 0.0969(16) Uani 1 1 d D . .
O1W O 0.8638(4) -0.5562(2) 0.5519(2) 0.0452(8) Uani 1 1 d . . .
H1WB H 0.9743 -0.5475 0.5610 0.054 Uiso 1 1 d R . .
H1WA H 0.7925 -0.6152 0.5383 0.054 Uiso 1 1 d R . .
C43 C 0.769(3) -0.2282(15) 0.5378(17) 0.338(15) Uiso 1 1 d D . .
H43 H 0.8784 -0.2343 0.5285 0.405 Uiso 1 1 calc R . .
N1 N 0.7202(13) -0.1539(8) 0.5236(6) 0.143(3) Uiso 1 1 d D . .
C45 C 0.805(2) -0.0803(13) 0.5005(13) 0.272(10) Uiso 1 1 d D . .
H45A H 0.7340 -0.0815 0.4504 0.408 Uiso 1 1 calc R . .
H45B H 0.9150 -0.0901 0.4896 0.408 Uiso 1 1 calc R . .
H45C H 0.8264 -0.0159 0.5448 0.408 Uiso 1 1 calc R . .
C44 C 0.5453(18) -0.1483(12) 0.5253(11) 0.220(7) Uiso 1 1 d D . .
H44A H 0.4899 -0.1495 0.4719 0.331 Uiso 1 1 calc R . .
H44B H 0.5495 -0.0865 0.5688 0.331 Uiso 1 1 calc R . .
H44C H 0.4788 -0.2052 0.5363 0.331 Uiso 1 1 calc R . .


_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
Mn1 O6 2.082(4) 2_646 ?
Mn1 O5 2.142(3) . ?
Mn1 O2 2.197(4) . ?
Mn1 O9 2.206(6) . ?
Mn1 O1W 2.250(4) . ?
Mn1 O1 2.438(4) . ?
C1 O1 1.244(6) . ?
C1 O2 1.267(5) . ?
C1 C2 1.499(6) . ?
C2 C7 1.379(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.374(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.396(6) . ?
C6 C8 1.490(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(6) . ?
C8 C13 1.404(6) . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.406(6) . ?
C12 C14 1.491(6) . ?
C13 C21 1.494(6) . ?
C14 O3 1.221(5) . ?
C14 C15 1.473(6) . ?
C15 C20 1.391(6) . ?
C15 C16 1.393(6) . ?
C16 C17 1.377(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.389(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.490(6) . ?
C21 O4 1.216(5) . ?
C22 O6 1.241(5) . ?
C22 O5 1.258(5) . ?
C22 C23 1.493(6) . ?
C23 C28 1.385(5) . ?
C23 C24 1.396(6) . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.377(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.388(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.383(5) . ?
C27 C29 1.501(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.389(6) . ?
C29 C34 1.404(6) . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.370(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.398(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.410(5) . ?
C33 C35 1.475(6) . ?
C34 C42 1.484(6) . ?
C35 O7 1.225(5) . ?
C35 C36 1.481(6) . ?
C36 C37 1.390(6) . ?
C36 C41 1.391(6) . ?
C37 C38 1.388(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.383(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.372(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.389(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.493(6) . ?
C42 O8 1.214(5) . ?
O6 Mn1 2.082(4) 2_646 ?
O9 C43 1.170(15) . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8501 . ?
C43 N1 1.314(13) . ?
C43 H43 0.9300 . ?
N1 C45 1.327(13) . ?
N1 C44 1.426(12) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mn1 O5 117.10(13) 2_646 . ?
O6 Mn1 O2 97.12(14) 2_646 . ?
O5 Mn1 O2 145.59(13) . . ?
O6 Mn1 O9 90.5(2) 2_646 . ?
O5 Mn1 O9 89.04(17) . . ?
O2 Mn1 O9 94.41(17) . . ?
O6 Mn1 O1W 97.49(15) 2_646 . ?
O5 Mn1 O1W 83.43(13) . . ?
O2 Mn1 O1W 88.95(13) . . ?
O9 Mn1 O1W 170.88(16) . . ?
O6 Mn1 O1 153.11(13) 2_646 . ?
O5 Mn1 O1 89.78(12) . . ?
O2 Mn1 O1 56.01(12) . . ?
O9 Mn1 O1 90.76(19) . . ?
O1W Mn1 O1 84.09(14) . . ?
O1 C1 O2 121.1(4) . . ?
O1 C1 C2 119.9(4) . . ?
O2 C1 C2 119.0(4) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 120.3(4) . . ?
C3 C2 C1 120.4(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C7 118.4(4) . . ?
C5 C6 C8 120.6(4) . . ?
C7 C6 C8 120.8(4) . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C6 117.6(4) . . ?
C13 C8 C6 124.5(4) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 C14 117.7(4) . . ?
C13 C12 C14 121.6(4) . . ?
C8 C13 C12 119.4(4) . . ?
C8 C13 C21 121.4(4) . . ?
C12 C13 C21 119.2(4) . . ?
O3 C14 C15 121.1(4) . . ?
O3 C14 C12 120.6(4) . . ?
C15 C14 C12 118.3(4) . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 C14 120.9(4) . . ?
C16 C15 C14 119.9(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 C21 119.0(4) . . ?
C15 C20 C21 121.2(4) . . ?
O4 C21 C20 119.4(4) . . ?
O4 C21 C13 121.9(4) . . ?
C20 C21 C13 118.7(3) . . ?
O6 C22 O5 122.2(4) . . ?
O6 C22 C23 119.2(4) . . ?
O5 C22 C23 118.6(4) . . ?
C28 C23 C24 119.6(4) . . ?
C28 C23 C22 120.4(4) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 C29 119.9(3) . . ?
C26 C27 C29 121.2(3) . . ?
C27 C28 C23 121.0(4) . . ?
C27 C28 H28A 119.5 . . ?
C23 C28 H28A 119.5 . . ?
C30 C29 C34 119.1(4) . . ?
C30 C29 C27 117.1(3) . . ?
C34 C29 C27 123.7(3) . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30A 119.2 . . ?
C31 C30 H30A 119.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 C35 117.4(4) . . ?
C34 C33 C35 122.4(4) . . ?
C29 C34 C33 119.0(4) . . ?
C29 C34 C42 122.0(3) . . ?
C33 C34 C42 118.9(4) . . ?
O7 C35 C33 121.4(4) . . ?
O7 C35 C36 120.5(4) . . ?
C33 C35 C36 118.0(3) . . ?
C37 C36 C41 119.7(4) . . ?
C37 C36 C35 119.7(4) . . ?
C41 C36 C35 120.6(4) . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C40 C41 C36 119.6(4) . . ?
C40 C41 C42 119.2(4) . . ?
C36 C41 C42 121.2(4) . . ?
O8 C42 C34 122.3(4) . . ?
O8 C42 C41 119.2(4) . . ?
C34 C42 C41 118.6(3) . . ?
C1 O1 Mn1 86.0(3) . . ?
C1 O2 Mn1 96.6(3) . . ?
C22 O5 Mn1 116.5(3) . . ?
C22 O6 Mn1 167.2(4) . 2_646 ?
C43 O9 Mn1 121.5(10) . . ?
Mn1 O1W H1WB 119.8 . . ?
Mn1 O1W H1WA 120.2 . . ?
H1WB O1W H1WA 120.0 . . ?
O9 C43 N1 124.8(17) . . ?
O9 C43 H43 117.6 . . ?
N1 C43 H43 117.6 . . ?
C43 N1 C45 130.7(13) . . ?
C43 N1 C44 120.5(12) . . ?
C45 N1 C44 108.5(11) . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 3.4(6) . . . . ?
O2 C1 C2 C7 -174.6(4) . . . . ?
O1 C1 C2 C3 -179.6(4) . . . . ?
O2 C1 C2 C3 2.4(6) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 C8 -177.0(4) . . . . ?
C3 C2 C7 C6 -1.6(6) . . . . ?
C1 C2 C7 C6 175.4(4) . . . . ?
C5 C6 C7 C2 2.8(6) . . . . ?
C8 C6 C7 C2 177.7(4) . . . . ?
C5 C6 C8 C9 80.3(5) . . . . ?
C7 C6 C8 C9 -94.5(5) . . . . ?
C5 C6 C8 C13 -99.4(5) . . . . ?
C7 C6 C8 C13 85.8(5) . . . . ?
C13 C8 C9 C10 0.0(7) . . . . ?
C6 C8 C9 C10 -179.7(5) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C14 -179.4(5) . . . . ?
C9 C8 C13 C12 0.2(6) . . . . ?
C6 C8 C13 C12 180.0(4) . . . . ?
C9 C8 C13 C21 -179.9(4) . . . . ?
C6 C8 C13 C21 -0.2(6) . . . . ?
C11 C12 C13 C8 0.4(6) . . . . ?
C14 C12 C13 C8 178.5(4) . . . . ?
C11 C12 C13 C21 -179.5(4) . . . . ?
C14 C12 C13 C21 -1.4(6) . . . . ?
C11 C12 C14 O3 -1.5(7) . . . . ?
C13 C12 C14 O3 -179.6(5) . . . . ?
C11 C12 C14 C15 179.5(4) . . . . ?
C13 C12 C14 C15 1.4(6) . . . . ?
O3 C14 C15 C20 -178.0(5) . . . . ?
C12 C14 C15 C20 1.0(6) . . . . ?
O3 C14 C15 C16 1.1(7) . . . . ?
C12 C14 C15 C16 -179.9(4) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?
C14 C15 C16 C17 -178.5(5) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 -1.0(8) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C18 C19 C20 C21 -178.4(4) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
C14 C15 C20 C19 178.4(4) . . . . ?
C16 C15 C20 C21 177.6(4) . . . . ?
C14 C15 C20 C21 -3.3(6) . . . . ?
C19 C20 C21 O4 2.6(7) . . . . ?
C15 C20 C21 O4 -175.7(4) . . . . ?
C19 C20 C21 C13 -178.5(4) . . . . ?
C15 C20 C21 C13 3.2(6) . . . . ?
C8 C13 C21 O4 -1.8(7) . . . . ?
C12 C13 C21 O4 178.1(4) . . . . ?
C8 C13 C21 C20 179.3(4) . . . . ?
C12 C13 C21 C20 -0.8(6) . . . . ?
O6 C22 C23 C28 159.4(4) . . . . ?
O5 C22 C23 C28 -20.1(6) . . . . ?
O6 C22 C23 C24 -20.9(6) . . . . ?
O5 C22 C23 C24 159.6(4) . . . . ?
C28 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C24 C25 -178.3(4) . . . . ?
C23 C24 C25 C26 -2.8(6) . . . . ?
C24 C25 C26 C27 0.8(6) . . . . ?
C25 C26 C27 C28 2.7(6) . . . . ?
C25 C26 C27 C29 177.5(4) . . . . ?
C26 C27 C28 C23 -4.1(6) . . . . ?
C29 C27 C28 C23 -178.9(4) . . . . ?
C24 C23 C28 C27 2.0(6) . . . . ?
C22 C23 C28 C27 -178.2(4) . . . . ?
C28 C27 C29 C30 78.4(5) . . . . ?
C26 C27 C29 C30 -96.3(5) . . . . ?
C28 C27 C29 C34 -98.8(5) . . . . ?
C26 C27 C29 C34 86.4(5) . . . . ?
C34 C29 C30 C31 -2.5(6) . . . . ?
C27 C29 C30 C31 -179.9(4) . . . . ?
C29 C30 C31 C32 2.4(7) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C31 C32 C33 C34 -2.4(6) . . . . ?
C31 C32 C33 C35 175.8(4) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C27 C29 C34 C33 177.4(4) . . . . ?
C30 C29 C34 C42 -179.3(4) . . . . ?
C27 C29 C34 C42 -2.1(6) . . . . ?
C32 C33 C34 C29 2.3(6) . . . . ?
C35 C33 C34 C29 -175.9(4) . . . . ?
C32 C33 C34 C42 -178.3(4) . . . . ?
C35 C33 C34 C42 3.5(6) . . . . ?
C32 C33 C35 O7 -1.2(6) . . . . ?
C34 C33 C35 O7 177.0(4) . . . . ?
C32 C33 C35 C36 -178.3(4) . . . . ?
C34 C33 C35 C36 0.0(6) . . . . ?
O7 C35 C36 C37 1.0(7) . . . . ?
C33 C35 C36 C37 178.1(4) . . . . ?
O7 C35 C36 C41 -177.8(4) . . . . ?
C33 C35 C36 C41 -0.7(6) . . . . ?
C41 C36 C37 C38 2.3(7) . . . . ?
C35 C36 C37 C38 -176.5(4) . . . . ?
C36 C37 C38 C39 -1.1(8) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C39 C40 C41 C36 0.7(6) . . . . ?
C39 C40 C41 C42 179.6(4) . . . . ?
C37 C36 C41 C40 -2.1(6) . . . . ?
C35 C36 C41 C40 176.7(4) . . . . ?
C37 C36 C41 C42 179.0(4) . . . . ?
C35 C36 C41 C42 -2.2(6) . . . . ?
C29 C34 C42 O8 -7.8(7) . . . . ?
C33 C34 C42 O8 172.7(4) . . . . ?
C29 C34 C42 C41 173.2(4) . . . . ?
C33 C34 C42 C41 -6.2(6) . . . . ?
C40 C41 C42 O8 7.7(6) . . . . ?
C36 C41 C42 O8 -173.3(4) . . . . ?
C40 C41 C42 C34 -173.3(4) . . . . ?
C36 C41 C42 C34 5.6(6) . . . . ?
O2 C1 O1 Mn1 4.6(4) . . . . ?
C2 C1 O1 Mn1 -173.4(4) . . . . ?
O6 Mn1 O1 C1 -0.6(5) 2_646 . . . ?
O5 Mn1 O1 C1 -178.9(3) . . . . ?
O2 Mn1 O1 C1 -2.7(3) . . . . ?
O9 Mn1 O1 C1 92.1(3) . . . . ?
O1W Mn1 O1 C1 -95.5(3) . . . . ?
O1 C1 O2 Mn1 -5.1(5) . . . . ?
C2 C1 O2 Mn1 172.9(3) . . . . ?
O6 Mn1 O2 C1 -176.3(3) 2_646 . . . ?
O5 Mn1 O2 C1 9.5(4) . . . . ?
O9 Mn1 O2 C1 -85.2(3) . . . . ?
O1W Mn1 O2 C1 86.3(3) . . . . ?
O1 Mn1 O2 C1 2.7(3) . . . . ?
O6 C22 O5 Mn1 4.6(6) . . . . ?
C23 C22 O5 Mn1 -175.9(3) . . . . ?
O6 Mn1 O5 C22 9.3(4) 2_646 . . . ?
O2 Mn1 O5 C22 -177.2(3) . . . . ?
O9 Mn1 O5 C22 -80.8(3) . . . . ?
O1W Mn1 O5 C22 104.4(3) . . . . ?
O1 Mn1 O5 C22 -171.5(3) . . . . ?
O5 C22 O6 Mn1 -109.9(14) . . . 2_646 ?
C23 C22 O6 Mn1 70.6(15) . . . 2_646 ?
O6 Mn1 O9 C43 -172.2(17) 2_646 . . . ?
O5 Mn1 O9 C43 -55.1(17) . . . . ?
O2 Mn1 O9 C43 90.6(17) . . . . ?
O1W Mn1 O9 C43 -21(2) . . . . ?
O1 Mn1 O9 C43 34.6(17) . . . . ?
Mn1 O9 C43 N1 170.4(17) . . . . ?
O9 C43 N1 C45 177(2) . . . . ?
O9 C43 N1 C44 -9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 939764'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H70 Cu2 N2 O20'
_chemical_formula_weight         1674.62

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.554(9)
_cell_length_b                   12.053(9)
_cell_length_c                   15.546(11)
_cell_angle_alpha                75.142(9)
_cell_angle_beta                 71.824(8)
_cell_angle_gamma                86.856(9)
_cell_volume                     1987(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             866
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11295
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6907
_reflns_number_gt                5934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0615P)²+1.3963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Cu1 Cu 0.58386(3) -0.06052(2) 0.02957(2) 0.03158(11) Uani 1 1 d . . .
C1 C 0.4357(2) 0.0776(2) 0.14395(18) 0.0369(6) Uani 1 1 d . . .
C2 C 0.4002(2) 0.1246(2) 0.22878(18) 0.0371(6) Uani 1 1 d . . .
C3 C 0.2917(3) 0.1806(2) 0.2527(2) 0.0461(7) Uani 1 1 d . . .
H3A H 0.2399 0.1884 0.2163 0.055 Uiso 1 1 calc R . .
C4 C 0.2597(3) 0.2252(2) 0.3302(2) 0.0483(7) Uani 1 1 d . . .
H4A H 0.1855 0.2611 0.3461 0.058 Uiso 1 1 calc R . .
C5 C 0.3357(3) 0.2176(2) 0.38468(19) 0.0432(6) Uani 1 1 d . . .
C6 C 0.4430(3) 0.1600(3) 0.3615(2) 0.0544(8) Uani 1 1 d . . .
H6A H 0.4948 0.1525 0.3978 0.065 Uiso 1 1 calc R . .
C7 C 0.4745(3) 0.1133(2) 0.2849(2) 0.0496(7) Uani 1 1 d . . .
H7A H 0.5466 0.0738 0.2711 0.059 Uiso 1 1 calc R . .
C8 C 0.2965(3) 0.2643(2) 0.46954(19) 0.0440(6) Uani 1 1 d . . .
C9 C 0.2254(3) 0.1915(3) 0.5522(2) 0.0610(8) Uani 1 1 d . . .
H9A H 0.2063 0.1177 0.5518 0.073 Uiso 1 1 calc R . .
C10 C 0.1822(3) 0.2255(3) 0.6350(2) 0.0633(9) Uani 1 1 d . . .
H10A H 0.1338 0.1752 0.6888 0.076 Uiso 1 1 calc R . .
C11 C 0.2110(3) 0.3336(3) 0.6375(2) 0.0536(7) Uani 1 1 d . . .
H11A H 0.1837 0.3563 0.6932 0.064 Uiso 1 1 calc R . .
C12 C 0.2812(2) 0.4084(2) 0.55625(18) 0.0404(6) Uani 1 1 d . . .
C13 C 0.3240(2) 0.3759(2) 0.47128(18) 0.0382(6) Uani 1 1 d . . .
C14 C 0.3105(2) 0.5240(2) 0.56291(19) 0.0420(6) Uani 1 1 d . . .
C15 C 0.3838(2) 0.6057(2) 0.47699(19) 0.0416(6) Uani 1 1 d . . .
C16 C 0.4247(2) 0.5759(2) 0.39169(18) 0.0398(6) Uani 1 1 d . . .
C17 C 0.3980(2) 0.4594(2) 0.38480(18) 0.0403(6) Uani 1 1 d . . .
C18 C 0.4119(3) 0.7153(3) 0.4807(2) 0.0557(8) Uani 1 1 d . . .
H18A H 0.3866 0.7355 0.5374 0.067 Uiso 1 1 calc R . .
C19 C 0.4769(3) 0.7933(3) 0.4007(3) 0.0675(9) Uani 1 1 d . . .
H19A H 0.4943 0.8664 0.4036 0.081 Uiso 1 1 calc R . .
C20 C 0.5163(3) 0.7640(3) 0.3164(2) 0.0633(9) Uani 1 1 d . . .
H20A H 0.5596 0.8175 0.2626 0.076 Uiso 1 1 calc R . .
C21 C 0.4918(3) 0.6553(3) 0.3117(2) 0.0505(7) Uani 1 1 d . . .
H21A H 0.5203 0.6351 0.2550 0.061 Uiso 1 1 calc R . .
C22 C 0.6469(2) 0.1702(2) -0.08045(17) 0.0353(5) Uani 1 1 d . . .
C23 C 0.7323(2) 0.2727(2) -0.11769(16) 0.0353(5) Uani 1 1 d . . .
C24 C 0.8453(2) 0.2655(2) -0.1033(2) 0.0451(7) Uani 1 1 d . . .
H24A H 0.8710 0.1951 -0.0749 0.054 Uiso 1 1 calc R . .
C25 C 0.9202(2) 0.3623(2) -0.1310(2) 0.0468(7) Uani 1 1 d . . .
H25A H 0.9956 0.3565 -0.1206 0.056 Uiso 1 1 calc R . .
C26 C 0.8839(2) 0.4680(2) -0.17405(17) 0.0379(6) Uani 1 1 d . . .
C27 C 0.7727(2) 0.4738(2) -0.19115(19) 0.0426(6) Uani 1 1 d . . .
H27A H 0.7484 0.5435 -0.2219 0.051 Uiso 1 1 calc R . .
C28 C 0.6979(2) 0.3778(2) -0.16321(18) 0.0409(6) Uani 1 1 d . . .
H28A H 0.6233 0.3834 -0.1750 0.049 Uiso 1 1 calc R . .
C29 C 0.9571(2) 0.5744(2) -0.19158(18) 0.0393(6) Uani 1 1 d . . .
C30 C 0.9646(3) 0.6050(3) -0.1134(2) 0.0578(8) Uani 1 1 d . . .
H30A H 0.9288 0.5568 -0.0545 0.069 Uiso 1 1 calc R . .
C31 C 1.0237(4) 0.7049(3) -0.1204(2) 0.0753(11) Uani 1 1 d . . .
H31A H 1.0273 0.7237 -0.0669 0.090 Uiso 1 1 calc R . .
C32 C 1.0770(4) 0.7763(3) -0.2072(2) 0.0742(11) Uani 1 1 d . . .
H32A H 1.1165 0.8440 -0.2122 0.089 Uiso 1 1 calc R . .
C33 C 1.0725(3) 0.7488(2) -0.2867(2) 0.0525(7) Uani 1 1 d . . .
C34 C 1.1335(4) 0.8291(3) -0.3798(2) 0.0750(11) Uani 1 1 d . . .
C35 C 1.1218(3) 0.8053(3) -0.4647(2) 0.0583(8) Uani 1 1 d . . .
C36 C 1.1695(4) 0.8831(3) -0.5520(3) 0.0841(12) Uani 1 1 d . . .
H36A H 1.2035 0.9531 -0.5558 0.101 Uiso 1 1 calc R . .
C37 C 1.1663(4) 0.8564(4) -0.6319(3) 0.0911(14) Uani 1 1 d . . .
H37A H 1.1965 0.9092 -0.6895 0.109 Uiso 1 1 calc R . .
C38 C 1.1188(4) 0.7521(4) -0.6275(2) 0.0771(11) Uani 1 1 d . . .
H38A H 1.1191 0.7335 -0.6820 0.093 Uiso 1 1 calc R . .
C39 C 1.0708(3) 0.6751(3) -0.5417(2) 0.0602(8) Uani 1 1 d . . .
H39A H 1.0375 0.6052 -0.5388 0.072 Uiso 1 1 calc R . .
C40 C 1.0716(2) 0.7006(2) -0.46014(19) 0.0449(6) Uani 1 1 d . . .
C41 C 1.0205(2) 0.6146(2) -0.36864(19) 0.0406(6) Uani 1 1 d . . .
C42 C 1.0143(2) 0.6466(2) -0.28099(18) 0.0383(6) Uani 1 1 d . . .
C43 C 0.6226(5) 0.3851(4) 0.1211(4) 0.121(2) Uani 1 1 d . . .
H43A H 0.6513 0.3385 0.1700 0.182 Uiso 1 1 calc R . .
H43B H 0.6488 0.3539 0.0673 0.182 Uiso 1 1 calc R . .
H43C H 0.5352 0.3860 0.1425 0.182 Uiso 1 1 calc R . .
C44 C 0.6384(4) 0.5845(4) 0.0220(3) 0.0913(13) Uani 1 1 d . . .
H44A H 0.6749 0.6579 0.0134 0.137 Uiso 1 1 calc R . .
H44B H 0.5514 0.5906 0.0391 0.137 Uiso 1 1 calc R . .
H44C H 0.6675 0.5607 -0.0352 0.137 Uiso 1 1 calc R . .
C45 C 0.7393(3) 0.5309(3) 0.1409(2) 0.0614(8) Uani 1 1 d . . .
H45A H 0.7565 0.4751 0.1887 0.074 Uiso 1 1 calc R . .
N1 N 0.6711(3) 0.5000(3) 0.0962(2) 0.0689(8) Uani 1 1 d . . .
O1 O 0.52166(17) 0.00901(16) 0.13630(13) 0.0449(4) Uani 1 1 d . . .
O2 O 0.37688(18) 0.11104(16) 0.08640(13) 0.0466(5) Uani 1 1 d . . .
O3 O 0.4349(2) 0.43543(19) 0.30972(14) 0.0629(6) Uani 1 1 d . . .
O4 O 0.2742(2) 0.55071(19) 0.63769(14) 0.0586(6) Uani 1 1 d . . .
O5 O 0.54255(16) 0.18318(15) -0.08960(13) 0.0423(4) Uani 1 1 d . . .
O6 O 0.68597(17) 0.07791(15) -0.04003(14) 0.0477(5) Uani 1 1 d . . .
O7 O 1.1921(4) 0.9125(3) -0.3838(2) 0.1438(17) Uani 1 1 d . . .
O8 O 0.9860(2) 0.52070(17) -0.36667(14) 0.0585(6) Uani 1 1 d . . .
O9 O 0.7812(2) 0.6280(2) 0.12349(19) 0.0718(7) Uani 1 1 d . . .
O10 O 0.72592(17) -0.15152(17) 0.08084(16) 0.0542(5) Uani 1 1 d . . .
H10B H 0.7109 -0.2285 0.1127 0.065 Uiso 1 1 calc R . .
C46 C 0.8396(4) -0.1022(4) 0.0692(3) 0.0952(13) Uiso 1 1 d . . .
H46A H 0.8779 -0.0655 0.0036 0.114 Uiso 1 1 calc R . .
H46B H 0.8924 -0.1622 0.0887 0.114 Uiso 1 1 calc R . .
C47 C 0.8253(5) -0.0164(4) 0.1247(4) 0.1057(15) Uiso 1 1 d . . .
H47A H 0.9037 0.0162 0.1151 0.159 Uiso 1 1 calc R . .
H47B H 0.7895 -0.0530 0.1899 0.159 Uiso 1 1 calc R . .
H47C H 0.7735 0.0433 0.1053 0.159 Uiso 1 1 calc R . .


_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
Cu1 O6 1.960(2) . ?
Cu1 O2 1.962(2) 2_655 ?
Cu1 O5 1.967(2) 2_655 ?
Cu1 O1 1.968(2) . ?
Cu1 O10 2.169(2) . ?
Cu1 Cu1 2.6157(15) 2_655 ?
C1 O1 1.253(3) . ?
C1 O2 1.261(3) . ?
C1 C2 1.500(4) . ?
C2 C3 1.382(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(4) . ?
C5 C8 1.498(4) . ?
C6 C7 1.385(4) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.392(4) . ?
C8 C13 1.407(4) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.407(4) . ?
C12 C14 1.488(4) . ?
C13 C17 1.494(4) . ?
C14 O4 1.226(3) . ?
C14 C15 1.478(4) . ?
C15 C16 1.395(4) . ?
C15 C18 1.396(4) . ?
C16 C21 1.391(4) . ?
C16 C17 1.491(4) . ?
C17 O3 1.215(3) . ?
C18 C19 1.374(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 O5 1.255(3) . ?
C22 O6 1.265(3) . ?
C22 C23 1.498(3) . ?
C23 C24 1.387(4) . ?
C23 C28 1.387(4) . ?
C24 C25 1.384(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(4) . ?
C26 C29 1.494(3) . ?
C27 C28 1.377(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(4) . ?
C29 C42 1.413(4) . ?
C30 C31 1.380(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.373(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.375(4) . ?
C32 H32A 0.9300 . ?
C33 C42 1.406(4) . ?
C33 C34 1.499(4) . ?
C34 O7 1.220(4) . ?
C34 C35 1.468(5) . ?
C35 C40 1.394(4) . ?
C35 C36 1.400(5) . ?
C36 C37 1.374(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.376(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.381(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.382(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.494(4) . ?
C41 O8 1.211(3) . ?
C41 C42 1.489(4) . ?
C43 N1 1.434(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N1 1.463(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O9 1.224(4) . ?
C45 N1 1.322(4) . ?
C45 H45A 0.9300 . ?
O2 Cu1 1.962(2) 2_655 ?
O5 Cu1 1.967(2) 2_655 ?
O10 C46 1.412(5) . ?
O10 H10B 0.9300 . ?
C46 C47 1.481(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 O2 89.21(9) . 2_655 ?
O6 Cu1 O5 168.96(7) . 2_655 ?
O2 Cu1 O5 89.13(9) 2_655 2_655 ?
O6 Cu1 O1 88.90(9) . . ?
O2 Cu1 O1 168.94(8) 2_655 . ?
O5 Cu1 O1 90.64(9) 2_655 . ?
O6 Cu1 O10 93.94(9) . . ?
O2 Cu1 O10 97.21(9) 2_655 . ?
O5 Cu1 O10 97.10(9) 2_655 . ?
O1 Cu1 O10 93.79(9) . . ?
O6 Cu1 Cu1 83.54(8) . 2_655 ?
O2 Cu1 Cu1 85.31(7) 2_655 2_655 ?
O5 Cu1 Cu1 85.45(8) 2_655 2_655 ?
O1 Cu1 Cu1 83.65(7) . 2_655 ?
O10 Cu1 Cu1 176.42(5) . 2_655 ?
O1 C1 O2 125.8(2) . . ?
O1 C1 C2 117.1(2) . . ?
O2 C1 C2 117.1(2) . . ?
C3 C2 C7 118.3(2) . . ?
C3 C2 C1 120.5(2) . . ?
C7 C2 C1 121.2(2) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C8 122.1(3) . . ?
C4 C5 C8 119.9(3) . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C5 116.7(3) . . ?
C13 C8 C5 125.1(2) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 C14 117.2(2) . . ?
C13 C12 C14 121.4(2) . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C17 119.9(2) . . ?
C8 C13 C17 121.1(2) . . ?
O4 C14 C15 121.0(3) . . ?
O4 C14 C12 120.8(3) . . ?
C15 C14 C12 118.2(2) . . ?
C16 C15 C18 119.2(3) . . ?
C16 C15 C14 121.2(2) . . ?
C18 C15 C14 119.6(3) . . ?
C21 C16 C15 119.8(3) . . ?
C21 C16 C17 119.2(3) . . ?
C15 C16 C17 121.0(2) . . ?
O3 C17 C16 119.7(2) . . ?
O3 C17 C13 122.0(2) . . ?
C16 C17 C13 118.3(2) . . ?
C19 C18 C15 120.2(3) . . ?
C19 C18 H18A 119.9 . . ?
C15 C18 H18A 119.9 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
O5 C22 O6 125.4(2) . . ?
O5 C22 C23 118.0(2) . . ?
O6 C22 C23 116.5(2) . . ?
C24 C23 C28 118.6(2) . . ?
C24 C23 C22 120.4(2) . . ?
C28 C23 C22 120.8(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 C29 120.9(2) . . ?
C25 C26 C29 120.1(2) . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
C30 C29 C42 118.7(2) . . ?
C30 C29 C26 116.6(2) . . ?
C42 C29 C26 124.7(2) . . ?
C31 C30 C29 122.0(3) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C42 120.8(3) . . ?
C32 C33 C34 118.5(3) . . ?
C42 C33 C34 120.7(3) . . ?
O7 C34 C35 121.2(3) . . ?
O7 C34 C33 119.7(3) . . ?
C35 C34 C33 119.1(3) . . ?
C40 C35 C36 119.3(3) . . ?
C40 C35 C34 120.0(3) . . ?
C36 C35 C34 120.5(3) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C39 C40 C35 119.5(3) . . ?
C39 C40 C41 119.4(3) . . ?
C35 C40 C41 121.1(3) . . ?
O8 C41 C42 121.2(2) . . ?
O8 C41 C40 120.1(2) . . ?
C42 C41 C40 118.7(2) . . ?
C33 C42 C29 118.5(2) . . ?
C33 C42 C41 119.3(2) . . ?
C29 C42 C41 122.1(2) . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 N1 124.3(3) . . ?
O9 C45 H45A 117.9 . . ?
N1 C45 H45A 117.9 . . ?
C45 N1 C43 121.7(4) . . ?
C45 N1 C44 120.4(3) . . ?
C43 N1 C44 117.9(4) . . ?
C1 O1 Cu1 123.53(17) . . ?
C1 O2 Cu1 121.74(18) . 2_655 ?
C22 O5 Cu1 121.47(16) . 2_655 ?
C22 O6 Cu1 123.79(17) . . ?
C46 O10 Cu1 124.7(2) . . ?
C46 O10 H10B 117.7 . . ?
Cu1 O10 H10B 117.7 . . ?
O10 C46 C47 111.3(4) . . ?
O10 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
O10 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -166.3(2) . . . . ?
O2 C1 C2 C3 14.0(3) . . . . ?
O1 C1 C2 C7 13.7(4) . . . . ?
O2 C1 C2 C7 -165.9(2) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C3 C4 C5 C8 -178.5(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C8 C5 C6 C7 177.1(3) . . . . ?
C3 C2 C7 C6 -2.0(4) . . . . ?
C1 C2 C7 C6 178.0(3) . . . . ?
C5 C6 C7 C2 1.0(5) . . . . ?
C6 C5 C8 C9 -90.0(4) . . . . ?
C4 C5 C8 C9 85.8(4) . . . . ?
C6 C5 C8 C13 91.3(4) . . . . ?
C4 C5 C8 C13 -92.9(4) . . . . ?
C13 C8 C9 C10 -0.3(5) . . . . ?
C5 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C14 -179.6(3) . . . . ?
C11 C12 C13 C8 -1.1(4) . . . . ?
C14 C12 C13 C8 178.2(2) . . . . ?
C11 C12 C13 C17 179.1(3) . . . . ?
C14 C12 C13 C17 -1.6(4) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C5 C8 C13 C12 -180.0(3) . . . . ?
C9 C8 C13 C17 -178.9(3) . . . . ?
C5 C8 C13 C17 -0.2(4) . . . . ?
C11 C12 C14 O4 0.4(4) . . . . ?
C13 C12 C14 O4 -178.9(3) . . . . ?
C11 C12 C14 C15 -179.2(2) . . . . ?
C13 C12 C14 C15 1.4(4) . . . . ?
O4 C14 C15 C16 -179.6(3) . . . . ?
C12 C14 C15 C16 0.1(4) . . . . ?
O4 C14 C15 C18 -0.3(4) . . . . ?
C12 C14 C15 C18 179.4(2) . . . . ?
C18 C15 C16 C21 -0.4(4) . . . . ?
C14 C15 C16 C21 179.0(2) . . . . ?
C18 C15 C16 C17 179.3(3) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C21 C16 C17 O3 -0.1(4) . . . . ?
C15 C16 C17 O3 -179.8(3) . . . . ?
C21 C16 C17 C13 -179.1(2) . . . . ?
C15 C16 C17 C13 1.2(4) . . . . ?
C12 C13 C17 O3 -178.7(3) . . . . ?
C8 C13 C17 O3 1.5(4) . . . . ?
C12 C13 C17 C16 0.3(4) . . . . ?
C8 C13 C17 C16 -179.5(2) . . . . ?
C16 C15 C18 C19 1.4(4) . . . . ?
C14 C15 C18 C19 -178.0(3) . . . . ?
C15 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C16 1.5(5) . . . . ?
C15 C16 C21 C20 -1.0(4) . . . . ?
C17 C16 C21 C20 179.3(3) . . . . ?
O5 C22 C23 C24 175.1(2) . . . . ?
O6 C22 C23 C24 -3.2(4) . . . . ?
O5 C22 C23 C28 -1.8(4) . . . . ?
O6 C22 C23 C28 179.9(2) . . . . ?
C28 C23 C24 C25 2.2(4) . . . . ?
C22 C23 C24 C25 -174.7(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 -1.8(4) . . . . ?
C24 C25 C26 C29 171.5(3) . . . . ?
C25 C26 C27 C28 2.2(4) . . . . ?
C29 C26 C27 C28 -171.1(3) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C24 C23 C28 C27 -1.9(4) . . . . ?
C22 C23 C28 C27 175.1(2) . . . . ?
C27 C26 C29 C30 109.4(3) . . . . ?
C25 C26 C29 C30 -63.7(4) . . . . ?
C27 C26 C29 C42 -68.2(4) . . . . ?
C25 C26 C29 C42 118.6(3) . . . . ?
C42 C29 C30 C31 1.5(5) . . . . ?
C26 C29 C30 C31 -176.2(3) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C33 -0.4(7) . . . . ?
C31 C32 C33 C42 -0.6(6) . . . . ?
C31 C32 C33 C34 -179.3(4) . . . . ?
C32 C33 C34 O7 4.7(7) . . . . ?
C42 C33 C34 O7 -174.0(4) . . . . ?
C32 C33 C34 C35 -175.5(4) . . . . ?
C42 C33 C34 C35 5.8(6) . . . . ?
O7 C34 C35 C40 169.6(4) . . . . ?
C33 C34 C35 C40 -10.1(6) . . . . ?
O7 C34 C35 C36 -5.2(7) . . . . ?
C33 C34 C35 C36 175.0(4) . . . . ?
C40 C35 C36 C37 0.2(6) . . . . ?
C34 C35 C36 C37 175.1(4) . . . . ?
C35 C36 C37 C38 -1.5(7) . . . . ?
C36 C37 C38 C39 1.9(7) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C35 -0.1(5) . . . . ?
C38 C39 C40 C41 -179.1(3) . . . . ?
C36 C35 C40 C39 0.6(5) . . . . ?
C34 C35 C40 C39 -174.3(3) . . . . ?
C36 C35 C40 C41 179.5(3) . . . . ?
C34 C35 C40 C41 4.6(5) . . . . ?
C39 C40 C41 O8 4.7(4) . . . . ?
C35 C40 C41 O8 -174.3(3) . . . . ?
C39 C40 C41 C42 -175.9(3) . . . . ?
C35 C40 C41 C42 5.2(4) . . . . ?
C32 C33 C42 C29 2.0(5) . . . . ?
C34 C33 C42 C29 -179.4(3) . . . . ?
C32 C33 C42 C41 -174.7(3) . . . . ?
C34 C33 C42 C41 4.0(5) . . . . ?
C30 C29 C42 C33 -2.4(4) . . . . ?
C26 C29 C42 C33 175.2(3) . . . . ?
C30 C29 C42 C41 174.2(3) . . . . ?
C26 C29 C42 C41 -8.3(4) . . . . ?
O8 C41 C42 C33 170.0(3) . . . . ?
C40 C41 C42 C33 -9.5(4) . . . . ?
O8 C41 C42 C29 -6.5(4) . . . . ?
C40 C41 C42 C29 174.0(2) . . . . ?
O9 C45 N1 C43 -178.8(4) . . . . ?
O9 C45 N1 C44 -1.5(5) . . . . ?
O2 C1 O1 Cu1 0.6(4) . . . . ?
C2 C1 O1 Cu1 -179.06(15) . . . . ?
O6 Cu1 O1 C1 83.9(2) . . . . ?
O2 Cu1 O1 C1 3.7(5) 2_655 . . . ?
O5 Cu1 O1 C1 -85.0(2) 2_655 . . . ?
O10 Cu1 O1 C1 177.8(2) . . . . ?
Cu1 Cu1 O1 C1 0.31(19) 2_655 . . . ?
O1 C1 O2 Cu1 -1.5(4) . . . 2_655 ?
C2 C1 O2 Cu1 178.17(15) . . . 2_655 ?
O6 C22 O5 Cu1 6.1(4) . . . 2_655 ?
C23 C22 O5 Cu1 -172.08(16) . . . 2_655 ?
O5 C22 O6 Cu1 -7.3(4) . . . . ?
C23 C22 O6 Cu1 170.90(16) . . . . ?
O2 Cu1 O6 C22 89.4(2) 2_655 . . . ?
O5 Cu1 O6 C22 8.0(6) 2_655 . . . ?
O1 Cu1 O6 C22 -79.7(2) . . . . ?
O10 Cu1 O6 C22 -173.5(2) . . . . ?
Cu1 Cu1 O6 C22 4.0(2) 2_655 . . . ?
O6 Cu1 O10 C46 7.5(3) . . . . ?
O2 Cu1 O10 C46 97.2(3) 2_655 . . . ?
O5 Cu1 O10 C46 -172.8(3) 2_655 . . . ?
O1 Cu1 O10 C46 -81.7(3) . . . . ?
Cu1 Cu1 O10 C46 -37.5(11) 2_655 . . . ?
Cu1 O10 C46 C47 68.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.051
#End of Crystallographic Information File



_database_code_depnum_ccdc_archive 'CCDC 939765'
