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

#######################################################################
#
#                 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_a



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            
'C34 H32 N4 O5'

_chemical_formula_weight         576.64



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source








C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_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                   14.9309(19)

_cell_length_b                   9.0628(10)

_cell_length_c                   27.435(6)

_cell_angle_alpha                90.00

_cell_angle_beta                 94.605(14)

_cell_angle_gamma                90.00

_cell_volume                     3700.4(10)

_cell_formula_units_Z            4

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    1293
_cell_measurement_theta_min      2.8882
_cell_measurement_theta_max      26.3137



_exptl_crystal_description       NEEDLE

_exptl_crystal_colour            PINK

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.16

_exptl_crystal_size_min          0.16

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.035

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    0.070

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.9860

_exptl_absorpt_correction_T_max  0.9888

_exptl_absorpt_process_details   SADABS



_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  'multiwire proportional'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            13189

_diffrn_reflns_av_R_equivalents  0.0805

_diffrn_reflns_av_sigmaI/netI    0.1952

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       18

_diffrn_reflns_limit_k_min       -10

_diffrn_reflns_limit_k_max       5

_diffrn_reflns_limit_l_min       -32

_diffrn_reflns_limit_l_max       33

_diffrn_reflns_theta_min         2.97

_diffrn_reflns_theta_max         25.50

_reflns_number_total             6850

_reflns_number_gt                2047

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker FRAMBO'

_computing_cell_refinement       'Bruker FRAMBO'

_computing_data_reduction        'Bruker SAINT'

_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 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)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/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         6850

_refine_ls_number_parameters     376

_refine_ls_number_restraints     3

_refine_ls_R_factor_all          0.2091

_refine_ls_R_factor_gt           0.0916

_refine_ls_wR_factor_ref         0.2346

_refine_ls_wR_factor_gt          0.2024

_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











































































C1 C 0.0590(4) 0.3005(8) 0.1788(2) 0.0850(10) Uani 1 1 d U . .
C2 C 0.0344(3) 0.2721(6) 0.22740(18) 0.0549(14) Uani 1 1 d . . .
C3 C 0.0980(3) 0.2159(5) 0.26219(18) 0.0509(13) Uani 1 1 d . . .
C4 C 0.0779(3) 0.1939(5) 0.31015(18) 0.0469(12) Uani 1 1 d . . .
C5 C -0.0094(4) 0.2236(7) 0.3218(2) 0.0782(18) Uani 1 1 d . . .
H5 H -0.0252 0.2048 0.3533 0.094 Uiso 1 1 calc R . .
C6 C -0.0746(3) 0.2819(7) 0.2866(2) 0.093(2) Uani 1 1 d . . .
H6 H -0.1322 0.3043 0.2951 0.111 Uiso 1 1 calc R . .
C7 C -0.0511(3) 0.3047(6) 0.2394(2) 0.0658(16) Uani 1 1 d . . .
H7 H -0.0932 0.3423 0.2158 0.079 Uiso 1 1 calc R . .
C8 C 0.1465(3) 0.1393(5) 0.34581(18) 0.0459(12) Uani 1 1 d . . .
H8 H 0.2018 0.1095 0.3359 0.055 Uiso 1 1 calc R . .
C9 C 0.1767(3) 0.0703(6) 0.4731(2) 0.0565(14) Uani 1 1 d . . .
C10 C 0.2559(4) 0.0060(6) 0.49993(19) 0.0606(15) Uani 1 1 d . . .
C11 C 0.3209(4) -0.0291(5) 0.46687(17) 0.0515(13) Uani 1 1 d . . .
C12 C 0.4014(4) -0.0964(5) 0.48253(18) 0.0581(14) Uani 1 1 d . . .
H12 H 0.4441 -0.1184 0.4608 0.070 Uiso 1 1 calc R . .
C13 C 0.4158(4) -0.1296(7) 0.5315(2) 0.0908(16) Uani 1 1 d U . .
H13 H 0.4695 -0.1740 0.5431 0.109 Uiso 1 1 calc R . .
C14 C 0.3519(4) -0.0980(7) 0.5636(2) 0.0908(16) Uani 1 1 d U . .
H14 H 0.3637 -0.1224 0.5964 0.109 Uiso 1 1 calc R . .
C15 C 0.2707(5) -0.0313(8) 0.5489(2) 0.101(2) Uani 1 1 d . . .
H15 H 0.2280 -0.0123 0.5709 0.121 Uiso 1 1 calc R . .
C16 C 0.1506(5) -0.4626(6) 0.3609(2) 0.110(2) Uani 1 1 d . . .
H16A H 0.1146 -0.4747 0.3306 0.165 Uiso 1 1 calc R . .
H16B H 0.1126 -0.4365 0.3862 0.165 Uiso 1 1 calc R . .
H16C H 0.1811 -0.5533 0.3694 0.165 Uiso 1 1 calc R . .
C17 C 0.2170(4) -0.3447(6) 0.3557(2) 0.0693(17) Uani 1 1 d . . .
C18 C 0.2720(4) -0.3571(6) 0.3185(3) 0.0763(18) Uani 1 1 d . . .
C19 C 0.3325(4) -0.2424(6) 0.3117(2) 0.0726(17) Uani 1 1 d . . .
H19 H 0.3704 -0.2468 0.2864 0.087 Uiso 1 1 calc R . .
C20 C 0.3355(3) -0.1185(5) 0.3440(2) 0.0577(15) Uani 1 1 d . . .
C21 C 0.2820(3) -0.1070(5) 0.38031(18) 0.0478(13) Uani 1 1 d . . .
C22 C 0.2226(4) -0.2215(6) 0.38570(19) 0.0606(15) Uani 1 1 d . . .
H22 H 0.1843 -0.2156 0.4108 0.073 Uiso 1 1 calc R . .
C23 C 0.3333(6) -0.5125(8) 0.2526(3) 0.124(3) Uani 1 1 d . . .
H23A H 0.3920 -0.4741 0.2639 0.149 Uiso 1 1 calc R . .
H23B H 0.3383 -0.6187 0.2494 0.149 Uiso 1 1 calc R . .
C24 C 0.3055(7) -0.4504(11) 0.2070(3) 0.182(4) Uani 1 1 d . . .
H24A H 0.2435 -0.4739 0.1987 0.272 Uiso 1 1 calc R . .
H24B H 0.3414 -0.4897 0.1825 0.272 Uiso 1 1 calc R . .
H24C H 0.3127 -0.3452 0.2086 0.272 Uiso 1 1 calc R . .
C25 C 0.3981(3) 0.1182(5) 0.35949(19) 0.0496(13) Uani 1 1 d . . .
C26 C 0.4574(3) 0.2251(5) 0.34401(18) 0.0580(11) Uani 1 1 d U . .
H26 H 0.4925 0.2047 0.3183 0.070 Uiso 1 1 calc R . .
C27 C 0.4637(3) 0.3590(6) 0.3667(2) 0.0580(11) Uani 1 1 d U . .
C28 C 0.4112(3) 0.3902(5) 0.40725(18) 0.0504(13) Uani 1 1 d . . .
C29 C 0.3560(3) 0.2785(5) 0.42010(17) 0.0474(13) Uani 1 1 d . . .
H29 H 0.3213 0.2954 0.4462 0.057 Uiso 1 1 calc R . .
C30 C 0.3477(3) 0.1414(5) 0.39717(18) 0.0472(13) Uani 1 1 d . . .
C31 C 0.2886(3) 0.0203(5) 0.41472(17) 0.0415(12) Uani 1 1 d . . .
C32 C 0.4187(4) 0.5335(5) 0.43488(19) 0.0719(17) Uani 1 1 d . . .
H32A H 0.3739 0.5367 0.4581 0.108 Uiso 1 1 calc R . .
H32B H 0.4096 0.6143 0.4124 0.108 Uiso 1 1 calc R . .
H32C H 0.4773 0.5411 0.4518 0.108 Uiso 1 1 calc R . .
C33 C 0.5796(5) 0.4484(7) 0.3128(3) 0.108(2) Uani 1 1 d . . .
H33A H 0.5457 0.4106 0.2838 0.130 Uiso 1 1 calc R . .
H33B H 0.6254 0.3764 0.3231 0.130 Uiso 1 1 calc R . .
C34 C 0.6239(6) 0.5926(9) 0.3008(3) 0.178(4) Uani 1 1 d . . .
H34A H 0.6516 0.6355 0.3302 0.267 Uiso 1 1 calc R . .
H34B H 0.5794 0.6591 0.2862 0.267 Uiso 1 1 calc R . .
H34C H 0.6687 0.5747 0.2783 0.267 Uiso 1 1 calc R . .
N1 N 0.1312(3) 0.1318(4) 0.39130(15) 0.0492(11) Uani 1 1 d . . .
N2 N 0.1980(3) 0.0781(4) 0.42466(14) 0.0491(11) Uani 1 1 d . . .
N3 N 0.5209(3) 0.4698(5) 0.35095(19) 0.0883(16) Uani 1 1 d . . .
H3A H 0.5205 0.5547 0.3650 0.106 Uiso 1 1 calc R . .
N4 N 0.2688(4) -0.4777(6) 0.2882(2) 0.111(2) Uani 1 1 d . . .
H4 H 0.2249 -0.5382 0.2904 0.134 Uiso 1 1 calc R . .
O1 O -0.0038(2) 0.3551(5) 0.14817(14) 0.0825(12) Uani 1 1 d . . .
H1 H 0.0186 0.3847 0.1236 0.124 Uiso 1 1 calc R . .
O2 O 0.1347(3) 0.2760(4) 0.16582(13) 0.0850(10) Uani 1 1 d U . .
O3 O 0.1827(2) 0.1834(5) 0.25212(14) 0.0837(12) Uani 1 1 d . . .
H3 H 0.1951 0.2290 0.2277 0.126 Uiso 1 1 calc R . .
O4 O 0.3982(2) -0.0118(4) 0.33283(13) 0.0691(11) Uani 1 1 d . . .
O5 O 0.1052(2) 0.1074(5) 0.48811(12) 0.0772(12) Uani 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
















































































C1 O2 1.232(6) . ?
C1 O1 1.304(6) . ?
C1 C2 1.435(7) . ?
C2 C7 1.376(6) . ?
C2 C3 1.388(6) . ?
C3 O3 1.349(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.393(6) . ?
C4 C8 1.446(6) . ?
C5 C6 1.418(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.289(5) . ?
C8 H8 0.9300 . ?
C9 O5 1.221(5) . ?
C9 N2 1.394(6) . ?
C9 C10 1.463(7) . ?
C10 C15 1.385(7) . ?
C10 C11 1.417(6) . ?
C11 C12 1.385(6) . ?
C11 C31 1.539(6) . ?
C12 C13 1.376(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.473(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.365(7) . ?
C17 C22 1.386(7) . ?
C18 N4 1.371(7) . ?
C18 C19 1.399(7) . ?
C19 C20 1.429(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.330(6) . ?
C20 O4 1.397(5) . ?
C21 C22 1.381(6) . ?
C21 C31 1.489(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(9) . ?
C23 N4 1.461(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.344(6) . ?
C25 O4 1.387(5) . ?
C25 C26 1.401(6) . ?
C26 C27 1.364(6) . ?
C26 H26 0.9300 . ?
C27 N3 1.409(6) . ?
C27 C28 1.439(6) . ?
C28 C29 1.370(6) . ?
C28 C32 1.503(6) . ?
C29 C30 1.393(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.512(6) . ?
C31 N2 1.496(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N3 1.432(6) . ?
C33 C34 1.512(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 N2 1.387(5) . ?
N3 H3A 0.8600 . ?
N4 H4 0.8600 . ?
O1 H1 0.8200 . ?
O3 H3 0.8200 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag








































































































































O2 C1 O1 120.7(6) . . ?
O2 C1 C2 123.0(6) . . ?
O1 C1 C2 116.3(6) . . ?
C7 C2 C3 120.7(5) . . ?
C7 C2 C1 119.8(5) . . ?
C3 C2 C1 119.5(5) . . ?
O3 C3 C4 116.1(5) . . ?
O3 C3 C2 122.7(5) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C8 119.7(4) . . ?
C5 C4 C8 122.4(5) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.7(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N1 C8 C4 120.2(4) . . ?
N1 C8 H8 119.9 . . ?
C4 C8 H8 119.9 . . ?
O5 C9 N2 125.4(5) . . ?
O5 C9 C10 129.3(5) . . ?
N2 C9 C10 105.2(4) . . ?
C15 C10 C11 120.1(6) . . ?
C15 C10 C9 130.1(6) . . ?
C11 C10 C9 109.6(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 C31 128.0(5) . . ?
C10 C11 C31 110.5(5) . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 122.5(6) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C10 C15 C14 117.3(6) . . ?
C10 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.0(5) . . ?
C18 C17 C16 117.6(5) . . ?
C22 C17 C16 122.4(6) . . ?
C17 C18 N4 121.6(6) . . ?
C17 C18 C19 118.2(6) . . ?
N4 C18 C19 120.2(6) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 O4 124.3(4) . . ?
C21 C20 C19 122.4(5) . . ?
O4 C20 C19 113.3(5) . . ?
C20 C21 C22 116.8(5) . . ?
C20 C21 C31 121.5(4) . . ?
C22 C21 C31 121.7(5) . . ?
C21 C22 C17 123.4(5) . . ?
C21 C22 H22 118.3 . . ?
C17 C22 H22 118.3 . . ?
C24 C23 N4 110.3(9) . . ?
C24 C23 H23A 109.6 . . ?
N4 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
N4 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 O4 124.3(4) . . ?
C30 C25 C26 122.1(5) . . ?
O4 C25 C26 113.6(4) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 N3 121.0(5) . . ?
C26 C27 C28 120.4(5) . . ?
N3 C27 C28 118.6(5) . . ?
C29 C28 C27 115.5(4) . . ?
C29 C28 C32 122.0(5) . . ?
C27 C28 C32 122.5(4) . . ?
C28 C29 C30 125.2(4) . . ?
C28 C29 H29 117.4 . . ?
C30 C29 H29 117.4 . . ?
C25 C30 C29 116.9(4) . . ?
C25 C30 C31 120.6(4) . . ?
C29 C30 C31 122.5(4) . . ?
C21 C31 N2 111.8(4) . . ?
C21 C31 C30 111.8(4) . . ?
N2 C31 C30 111.3(4) . . ?
C21 C31 C11 111.4(4) . . ?
N2 C31 C11 98.8(4) . . ?
C30 C31 C11 111.1(4) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 110.2(6) . . ?
N3 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N3 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 N1 N2 118.9(4) . . ?
N1 N2 C9 116.1(4) . . ?
N1 N2 C31 128.0(4) . . ?
C9 N2 C31 115.8(4) . . ?
C27 N3 C33 123.4(5) . . ?
C27 N3 H3A 118.3 . . ?
C33 N3 H3A 118.3 . . ?
C18 N4 C23 125.8(6) . . ?
C18 N4 H4 117.1 . . ?
C23 N4 H4 117.1 . . ?
C1 O1 H1 109.5 . . ?
C3 O3 H3 109.5 . . ?
C25 O4 C20 116.3(4) . . ?



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












































































































O2 C1 C2 C7 178.8(6) . . . . ?
O1 C1 C2 C7 -1.0(8) . . . . ?
O2 C1 C2 C3 0.7(9) . . . . ?
O1 C1 C2 C3 -179.2(5) . . . . ?
C7 C2 C3 O3 -179.5(5) . . . . ?
C1 C2 C3 O3 -1.3(8) . . . . ?
C7 C2 C3 C4 -1.4(8) . . . . ?
C1 C2 C3 C4 176.8(5) . . . . ?
O3 C3 C4 C5 -178.9(5) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
O3 C3 C4 C8 0.1(7) . . . . ?
C2 C3 C4 C8 -178.2(5) . . . . ?
C3 C4 C5 C6 -3.3(9) . . . . ?
C8 C4 C5 C6 177.8(5) . . . . ?
C4 C5 C6 C7 2.1(10) . . . . ?
C3 C2 C7 C6 0.1(8) . . . . ?
C1 C2 C7 C6 -178.1(6) . . . . ?
C5 C6 C7 C2 -0.4(9) . . . . ?
C3 C4 C8 N1 173.4(4) . . . . ?
C5 C4 C8 N1 -7.7(7) . . . . ?
O5 C9 C10 C15 0.8(10) . . . . ?
N2 C9 C10 C15 -177.5(6) . . . . ?
O5 C9 C10 C11 175.8(5) . . . . ?
N2 C9 C10 C11 -2.6(6) . . . . ?
C15 C10 C11 C12 -2.1(8) . . . . ?
C9 C10 C11 C12 -177.7(4) . . . . ?
C15 C10 C11 C31 178.8(5) . . . . ?
C9 C10 C11 C31 3.3(6) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C31 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C11 C10 C15 C14 2.3(9) . . . . ?
C9 C10 C15 C14 176.8(6) . . . . ?
C13 C14 C15 C10 -1.1(10) . . . . ?
C22 C17 C18 N4 179.7(5) . . . . ?
C16 C17 C18 N4 -2.9(9) . . . . ?
C22 C17 C18 C19 -0.4(9) . . . . ?
C16 C17 C18 C19 177.0(5) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
N4 C18 C19 C20 -179.3(5) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C18 C19 C20 O4 -179.4(5) . . . . ?
O4 C20 C21 C22 178.8(4) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
O4 C20 C21 C31 -3.8(8) . . . . ?
C19 C20 C21 C31 177.6(5) . . . . ?
C20 C21 C22 C17 0.3(8) . . . . ?
C31 C21 C22 C17 -177.2(5) . . . . ?
C18 C17 C22 C21 -0.1(9) . . . . ?
C16 C17 C22 C21 -177.4(5) . . . . ?
C30 C25 C26 C27 -1.6(8) . . . . ?
O4 C25 C26 C27 179.4(5) . . . . ?
C25 C26 C27 N3 -178.2(5) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 C29 -0.7(7) . . . . ?
N3 C27 C28 C29 179.0(5) . . . . ?
C26 C27 C28 C32 177.2(5) . . . . ?
N3 C27 C28 C32 -3.1(7) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C32 C28 C29 C30 -178.0(5) . . . . ?
O4 C25 C30 C29 179.8(4) . . . . ?
C26 C25 C30 C29 0.8(7) . . . . ?
O4 C25 C30 C31 2.6(8) . . . . ?
C26 C25 C30 C31 -176.4(4) . . . . ?
C28 C29 C30 C25 -0.1(8) . . . . ?
C28 C29 C30 C31 177.1(5) . . . . ?
C20 C21 C31 N2 136.7(5) . . . . ?
C22 C21 C31 N2 -45.9(6) . . . . ?
C20 C21 C31 C30 11.1(6) . . . . ?
C22 C21 C31 C30 -171.5(4) . . . . ?
C20 C21 C31 C11 -113.8(5) . . . . ?
C22 C21 C31 C11 63.5(6) . . . . ?
C25 C30 C31 C21 -10.5(6) . . . . ?
C29 C30 C31 C21 172.4(4) . . . . ?
C25 C30 C31 N2 -136.4(5) . . . . ?
C29 C30 C31 N2 46.5(6) . . . . ?
C25 C30 C31 C11 114.5(5) . . . . ?
C29 C30 C31 C11 -62.5(6) . . . . ?
C12 C11 C31 C21 60.9(6) . . . . ?
C10 C11 C31 C21 -120.2(5) . . . . ?
C12 C11 C31 N2 178.6(4) . . . . ?
C10 C11 C31 N2 -2.5(5) . . . . ?
C12 C11 C31 C30 -64.5(6) . . . . ?
C10 C11 C31 C30 114.5(4) . . . . ?
C4 C8 N1 N2 179.6(4) . . . . ?
C8 N1 N2 C9 -178.9(4) . . . . ?
C8 N1 N2 C31 -2.3(6) . . . . ?
O5 C9 N2 N1 -0.5(7) . . . . ?
C10 C9 N2 N1 177.9(4) . . . . ?
O5 C9 N2 C31 -177.5(5) . . . . ?
C10 C9 N2 C31 0.9(5) . . . . ?
C21 C31 N2 N1 -58.4(6) . . . . ?
C30 C31 N2 N1 67.5(6) . . . . ?
C11 C31 N2 N1 -175.7(4) . . . . ?
C21 C31 N2 C9 118.2(4) . . . . ?
C30 C31 N2 C9 -115.9(4) . . . . ?
C11 C31 N2 C9 0.9(5) . . . . ?
C26 C27 N3 C33 -3.8(9) . . . . ?
C28 C27 N3 C33 176.5(6) . . . . ?
C34 C33 N3 C27 173.6(6) . . . . ?
C17 C18 N4 C23 -169.9(7) . . . . ?
C19 C18 N4 C23 10.2(11) . . . . ?
C24 C23 N4 C18 -90.9(9) . . . . ?
C30 C25 O4 C20 5.7(7) . . . . ?
C26 C25 O4 C20 -175.3(4) . . . . ?
C21 C20 O4 C25 -5.2(7) . . . . ?
C19 C20 O4 C25 173.6(4) . . . . ?



_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.400

_refine_diff_density_min         -0.229

_refine_diff_density_rms         0.063



# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 459 79 ' '
2 1.000 0.500 0.500 459 79 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 966282'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H66 Al Cl N8 O12'
_chemical_formula_weight         1249.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   23.791(3)
_cell_length_b                   18.3258(18)
_cell_length_c                   15.0315(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.654(11)
_cell_angle_gamma                90.00
_cell_volume                     6394.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1286
_cell_measurement_theta_min      3.4360
_cell_measurement_theta_max      19.4530

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_process_details   SADABS

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14894
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1855
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9645
_reflns_number_gt                4414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'

_computing_cell_refinement       'Bruker FRAMBO'

_computing_data_reduction        'Bruker SAINT'

_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 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)+(0.0663P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_number_reflns         9645
_refine_ls_number_parameters     844
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2250
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.014
_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
C30 C 0.8701(5) 0.5794(6) 0.8419(6) 0.070(3) Uani 1 1 d U . .
H30A H 0.8316 0.5962 0.8426 0.084 Uiso 1 1 calc R . .
H30B H 0.8669 0.5321 0.8123 0.084 Uiso 1 1 calc R . .
C31 C 0.9035(5) 0.5721(6) 0.9359(6) 0.072(3) Uani 1 1 d U . .
H31A H 0.9127 0.6197 0.9617 0.108 Uiso 1 1 calc R . .
H31B H 0.9385 0.5459 0.9360 0.108 Uiso 1 1 calc R . .
H31C H 0.8812 0.5459 0.9714 0.108 Uiso 1 1 calc R . .
C33 C 0.6037(10) 0.4781(8) 0.286(2) 0.086(3) Uani 0.277(10) 1 d PDU A 1
H33A H 0.5669 0.4730 0.2429 0.103 Uiso 0.277(10) 1 calc PR A 1
H33B H 0.5999 0.5156 0.3294 0.103 Uiso 0.277(10) 1 calc PR A 1
C34 C 0.620(2) 0.4059(14) 0.335(3) 0.119(6) Uani 0.277(10) 1 d PDU A 1
H34A H 0.6504 0.3831 0.3115 0.178 Uiso 0.277(10) 1 calc PR A 1
H34B H 0.5874 0.3743 0.3254 0.178 Uiso 0.277(10) 1 calc PR A 1
H34C H 0.6337 0.4148 0.3990 0.178 Uiso 0.277(10) 1 calc PR A 1
C65 C 0.5866(15) 1.1820(10) 0.097(2) 0.068(4) Uani 0.277(10) 1 d PDU A 1
H65A H 0.5717 1.1855 0.0322 0.082 Uiso 0.277(10) 1 calc PR A 1
H65B H 0.6282 1.1776 0.1083 0.082 Uiso 0.277(10) 1 calc PR A 1
C66 C 0.5710(17) 1.2514(16) 0.144(2) 0.068(4) Uani 0.277(10) 1 d PDU A 1
H66A H 0.5574 1.2383 0.1973 0.102 Uiso 0.277(10) 1 calc PR A 1
H66B H 0.5413 1.2774 0.1023 0.102 Uiso 0.277(10) 1 calc PR A 1
H66C H 0.6044 1.2818 0.1608 0.102 Uiso 0.277(10) 1 calc PR A 1
C67 C 0.9270(6) 0.9205(8) 0.0759(11) 0.128(4) Uani 0.277(10) 1 d PDU A 1
H67A H 0.9375 0.9282 0.1413 0.153 Uiso 0.277(10) 1 calc PR A 1
H67B H 0.9056 0.9630 0.0492 0.153 Uiso 0.277(10) 1 calc PR A 1
C68 C 0.9825(9) 0.917(3) 0.040(2) 0.118(5) Uani 0.277(10) 1 d PDU A 1
H68A H 0.9767 0.9404 -0.0178 0.177 Uiso 0.277(10) 1 calc PR A 1
H68B H 0.9925 0.8663 0.0339 0.177 Uiso 0.277(10) 1 calc PR A 1
H68C H 1.0130 0.9403 0.0827 0.177 Uiso 0.277(10) 1 calc PR A 1
C33' C 0.6016(6) 0.4747(7) 0.2794(11) 0.086(3) Uani 0.723(10) 1 d PDU A 2
H33C H 0.6031 0.5019 0.3352 0.103 Uiso 0.723(10) 1 calc PR A 2
H33D H 0.5646 0.4841 0.2387 0.103 Uiso 0.723(10) 1 calc PR A 2
C34' C 0.6071(11) 0.3958(7) 0.3003(14) 0.119(6) Uani 0.723(10) 1 d PDU A 2
H34D H 0.6449 0.3859 0.3364 0.178 Uiso 0.723(10) 1 calc PR A 2
H34E H 0.6013 0.3685 0.2445 0.178 Uiso 0.723(10) 1 calc PR A 2
H34F H 0.5787 0.3818 0.3337 0.178 Uiso 0.723(10) 1 calc PR A 2
C65' C 0.5913(6) 1.1871(6) 0.1287(10) 0.068(4) Uani 0.723(10) 1 d PDU A 2
H65C H 0.6211 1.1827 0.0942 0.082 Uiso 0.723(10) 1 calc PR A 2
H65D H 0.6088 1.2040 0.1897 0.082 Uiso 0.723(10) 1 calc PR A 2
C66' C 0.5444(6) 1.2412(7) 0.0815(10) 0.068(4) Uani 0.723(10) 1 d PDU A 2
H66D H 0.5219 1.2564 0.1239 0.102 Uiso 0.723(10) 1 calc PR A 2
H66E H 0.5199 1.2179 0.0302 0.102 Uiso 0.723(10) 1 calc PR A 2
H66F H 0.5624 1.2831 0.0611 0.102 Uiso 0.723(10) 1 calc PR A 2
C67' C 0.9270(6) 0.9212(7) 0.0759(10) 0.128(4) Uani 0.723(10) 1 d PDU A 2
H67C H 0.9668 0.9051 0.0876 0.153 Uiso 0.723(10) 1 calc PR A 2
H67D H 0.9210 0.9467 0.1296 0.153 Uiso 0.723(10) 1 calc PR A 2
C68' C 0.9152(8) 0.9725(9) -0.0050(10) 0.118(5) Uani 0.723(10) 1 d PDU A 2
H68D H 0.8749 0.9837 -0.0211 0.177 Uiso 0.723(10) 1 calc PR A 2
H68E H 0.9266 0.9497 -0.0558 0.177 Uiso 0.723(10) 1 calc PR A 2
H68F H 0.9368 1.0167 0.0106 0.177 Uiso 0.723(10) 1 calc PR A 2
Al1 Al 0.72929(12) 0.82352(14) 0.39930(17) 0.0400(7) Uani 1 1 d . . .
N1 N 0.7819(3) 0.8976(4) 0.3674(4) 0.0405(18) Uani 1 1 d . . .
N2 N 0.8319(3) 0.8702(4) 0.3476(5) 0.048(2) Uani 1 1 d . . .
N5 N 0.6795(3) 0.7405(3) 0.4180(4) 0.0393(18) Uani 1 1 d U . .
N6 N 0.6439(3) 0.7140(4) 0.3387(4) 0.0438(19) Uani 1 1 d . . .
N7 N 0.8880(4) 0.8565(5) 0.0582(7) 0.098(3) Uani 1 1 d DU . .
H5A H 0.9020 0.8180 0.0384 0.117 Uiso 1 1 calc R A 1
N8 N 0.5626(3) 1.1164(4) 0.1328(5) 0.061(2) Uani 1 1 d DU . .
H6 H 0.5318 1.1204 0.1534 0.074 Uiso 1 1 calc R A 1
N4 N 0.6486(4) 0.4998(5) 0.2358(5) 0.069(2) Uani 1 1 d DU . .
H7A H 0.6420 0.4928 0.1779 0.083 Uiso 1 1 calc R A 1
N3 N 0.8974(4) 0.6310(4) 0.7894(5) 0.063(2) Uani 1 1 d . . .
H8A H 0.9230 0.6604 0.8190 0.076 Uiso 1 1 calc R . .
O3 O 0.6749(2) 0.8964(3) 0.4017(3) 0.0433(15) Uani 1 1 d . . .
O5 O 0.7910(3) 0.7652(3) 0.3875(4) 0.0444(16) Uani 1 1 d . . .
O1 O 0.5251(3) 1.0077(4) 0.3923(5) 0.086(2) Uani 1 1 d . . .
O2 O 0.5681(3) 0.9008(4) 0.4019(5) 0.073(2) Uani 1 1 d U . .
H2 H 0.5916 0.8825 0.3759 0.109 Uiso 1 1 calc R . .
O10 O 0.6927(3) 0.8023(3) 0.2774(3) 0.0433(16) Uani 1 1 d . . .
O8 O 0.7568(3) 0.8296(3) 0.5258(4) 0.0476(16) Uani 1 1 d . . .
O7 O 0.8336(3) 0.9000(4) 0.6326(4) 0.079(2) Uani 1 1 d . . .
H7 H 0.8074 0.8916 0.5884 0.119 Uiso 1 1 calc R . .
O6 O 0.8542(3) 0.8735(4) 0.7794(4) 0.078(2) Uani 1 1 d U . .
O4 O 0.7808(3) 0.5658(3) 0.5065(3) 0.0479(17) Uani 1 1 d . . .
O9 O 0.7251(3) 0.9741(3) 0.1173(4) 0.0577(18) Uani 1 1 d U . .
C1 C 0.5688(5) 0.9733(6) 0.3928(6) 0.058(3) Uani 1 1 d U . .
C2 C 0.6238(4) 1.0071(5) 0.3866(5) 0.047(2) Uani 1 1 d U . .
C3 C 0.6234(5) 1.0811(5) 0.3733(6) 0.058(3) Uani 1 1 d U . .
H3 H 0.5895 1.1068 0.3715 0.070 Uiso 1 1 calc R . .
C4 C 0.6726(5) 1.1193(5) 0.3621(6) 0.065(3) Uani 1 1 d U . .
H4A H 0.6720 1.1699 0.3577 0.078 Uiso 1 1 calc R . .
C5 C 0.7223(5) 1.0804(5) 0.3578(6) 0.062(3) Uani 1 1 d U . .
H5 H 0.7547 1.1044 0.3472 0.074 Uiso 1 1 calc R . .
C6 C 0.7224(4) 1.0049(5) 0.3697(5) 0.044(2) Uani 1 1 d U . .
C7 C 0.6737(4) 0.9679(4) 0.3852(5) 0.036(2) Uani 1 1 d U . .
C8 C 0.7747(4) 0.9672(5) 0.3591(6) 0.053(3) Uani 1 1 d . . .
H8 H 0.8044 0.9950 0.3456 0.063 Uiso 1 1 calc R . .
C9 C 0.8316(4) 0.8001(5) 0.3594(5) 0.043(2) Uani 1 1 d U . .
C10 C 0.8794(4) 0.7569(5) 0.3370(5) 0.042(2) Uani 1 1 d U . .
C11 C 0.9177(4) 0.7908(5) 0.2953(6) 0.054(3) Uani 1 1 d . . .
H11 H 0.9122 0.8399 0.2799 0.065 Uiso 1 1 calc R . .
C12 C 0.9641(5) 0.7548(6) 0.2751(7) 0.072(3) Uani 1 1 d U . .
H12 H 0.9901 0.7796 0.2480 0.087 Uiso 1 1 calc R . .
C13 C 0.9719(4) 0.6801(6) 0.2957(6) 0.057(3) Uani 1 1 d . . .
H13 H 1.0023 0.6542 0.2812 0.069 Uiso 1 1 calc R . .
C14 C 0.9321(4) 0.6460(5) 0.3392(6) 0.052(3) Uani 1 1 d . . .
H14 H 0.9371 0.5969 0.3547 0.063 Uiso 1 1 calc R . .
C15 C 0.8866(3) 0.6822(4) 0.3591(5) 0.034(2) Uani 1 1 d U . .
C16 C 0.8485(4) 0.6422(5) 0.4091(6) 0.042(2) Uani 1 1 d . A .
C17 C 0.8610(4) 0.6437(4) 0.5048(6) 0.037(2) Uani 1 1 d U . .
C18 C 0.9080(4) 0.6830(4) 0.5610(5) 0.044(2) Uani 1 1 d . . .
H18 H 0.9325 0.7097 0.5328 0.053 Uiso 1 1 calc R . .
C19 C 0.9181(4) 0.6829(5) 0.6524(6) 0.047(2) Uani 1 1 d . . .
C20 C 0.8844(4) 0.6351(5) 0.6968(6) 0.042(2) Uani 1 1 d . . .
C21 C 0.8384(4) 0.5957(5) 0.6454(5) 0.046(3) Uani 1 1 d . . .
H21 H 0.8150 0.5671 0.6734 0.055 Uiso 1 1 calc R . .
C22 C 0.8288(4) 0.6006(4) 0.5514(6) 0.040(2) Uani 1 1 d U . .
C23 C 0.7670(4) 0.5663(5) 0.4125(6) 0.039(2) Uani 1 1 d . A .
C24 C 0.7164(4) 0.5317(5) 0.3725(5) 0.045(2) Uani 1 1 d U . .
H24 H 0.6940 0.5097 0.4086 0.054 Uiso 1 1 calc R A .
C25 C 0.6987(4) 0.5298(5) 0.2775(6) 0.044(2) Uani 1 1 d U A .
C26 C 0.7346(4) 0.5640(5) 0.2224(5) 0.049(3) Uani 1 1 d . . .
C27 C 0.7840(4) 0.5976(4) 0.2675(6) 0.045(2) Uani 1 1 d . A .
H27 H 0.8072 0.6193 0.2326 0.054 Uiso 1 1 calc R . .
C28 C 0.8022(4) 0.6017(5) 0.3631(5) 0.040(2) Uani 1 1 d . . .
C29 C 0.9688(4) 0.7254(6) 0.7093(7) 0.071(3) Uani 1 1 d U . .
H29A H 0.9545 0.7651 0.7397 0.107 Uiso 1 1 calc R . .
H29B H 0.9922 0.7444 0.6701 0.107 Uiso 1 1 calc R . .
H29C H 0.9916 0.6936 0.7537 0.107 Uiso 1 1 calc R . .
C32 C 0.7164(4) 0.5611(5) 0.1214(5) 0.054(3) Uani 1 1 d . A .
H32A H 0.7455 0.5831 0.0949 0.081 Uiso 1 1 calc R . .
H32B H 0.6808 0.5871 0.1020 0.081 Uiso 1 1 calc R . .
H32C H 0.7111 0.5112 0.1020 0.081 Uiso 1 1 calc R . .
C35 C 0.8273(4) 0.8571(6) 0.7033(7) 0.057(3) Uani 1 1 d U . .
C36 C 0.7848(4) 0.7993(5) 0.6822(6) 0.050(2) Uani 1 1 d U . .
C37 C 0.7770(5) 0.7554(6) 0.7565(6) 0.069(3) Uani 1 1 d U . .
H37 H 0.7981 0.7653 0.8151 0.083 Uiso 1 1 calc R . .
C38 C 0.7385(5) 0.6988(5) 0.7423(6) 0.064(3) Uani 1 1 d U . .
H38 H 0.7336 0.6704 0.7914 0.076 Uiso 1 1 calc R . .
C39 C 0.7065(4) 0.6830(5) 0.6548(6) 0.050(2) Uani 1 1 d U . .
H39 H 0.6805 0.6443 0.6458 0.060 Uiso 1 1 calc R . .
C40 C 0.7139(4) 0.7260(5) 0.5803(6) 0.047(2) Uani 1 1 d U . .
C41 C 0.7512(4) 0.7860(5) 0.5936(6) 0.045(2) Uani 1 1 d U . .
C42 C 0.6789(4) 0.7050(5) 0.4918(5) 0.045(2) Uani 1 1 d U . .
H42 H 0.6552 0.6644 0.4885 0.054 Uiso 1 1 calc R . .
C43 C 0.6561(4) 0.7501(4) 0.2692(5) 0.036(2) Uani 1 1 d . . .
C44 C 0.6222(4) 0.7322(5) 0.1767(5) 0.041(2) Uani 1 1 d . . .
C45 C 0.5883(4) 0.6685(5) 0.1622(6) 0.048(2) Uani 1 1 d . . .
H45 H 0.5864 0.6385 0.2113 0.057 Uiso 1 1 calc R . .
C46 C 0.5583(4) 0.6504(5) 0.0770(6) 0.061(3) Uani 1 1 d U . .
H46 H 0.5358 0.6084 0.0685 0.073 Uiso 1 1 calc R . .
C47 C 0.5610(5) 0.6927(6) 0.0061(7) 0.071(3) Uani 1 1 d U . .
H47 H 0.5404 0.6800 -0.0518 0.085 Uiso 1 1 calc R . .
C48 C 0.5942(5) 0.7551(5) 0.0178(6) 0.065(3) Uani 1 1 d . . .
H48 H 0.5950 0.7843 -0.0325 0.077 Uiso 1 1 calc R . .
C49 C 0.6263(4) 0.7753(5) 0.1026(5) 0.043(2) Uani 1 1 d . . .
C50 C 0.6623(4) 0.8439(5) 0.1101(5) 0.042(2) Uani 1 1 d . A .
C51 C 0.6362(4) 0.9106(5) 0.1209(5) 0.039(2) Uani 1 1 d . . .
C52 C 0.5790(4) 0.9193(5) 0.1305(5) 0.045(2) Uani 1 1 d . A .
H52 H 0.5570 0.8774 0.1314 0.054 Uiso 1 1 calc R . .
C53 C 0.5529(4) 0.9867(5) 0.1389(5) 0.047(3) Uani 1 1 d . . .
C54 C 0.5885(5) 1.0491(5) 0.1335(5) 0.047(3) Uani 1 1 d . A .
C55 C 0.6463(5) 1.0434(5) 0.1290(6) 0.057(3) Uani 1 1 d . . .
H55 H 0.6689 1.0850 0.1302 0.069 Uiso 1 1 calc R A .
C56 C 0.6690(4) 0.9767(5) 0.1230(6) 0.051(3) Uani 1 1 d U A .
C57 C 0.7493(4) 0.9101(5) 0.1013(6) 0.047(2) Uani 1 1 d U A .
C58 C 0.8040(5) 0.9146(6) 0.0918(6) 0.062(3) Uani 1 1 d U . .
H58 H 0.8233 0.9590 0.0998 0.074 Uiso 1 1 calc R A .
C59 C 0.8324(6) 0.8508(6) 0.0695(7) 0.070(3) Uani 1 1 d . A .
C60 C 0.8036(5) 0.7839(6) 0.0641(6) 0.061(3) Uani 1 1 d U . .
C61 C 0.7498(4) 0.7802(5) 0.0764(6) 0.054(2) Uani 1 1 d U A .
H61 H 0.7318 0.7349 0.0721 0.065 Uiso 1 1 calc R . .
C62 C 0.7179(5) 0.8436(5) 0.0962(6) 0.047(2) Uani 1 1 d U . .
C63 C 0.4917(4) 0.9938(6) 0.1492(7) 0.077(3) Uani 1 1 d . A .
H63A H 0.4773 0.9466 0.1608 0.116 Uiso 1 1 calc R . .
H63B H 0.4684 1.0135 0.0942 0.116 Uiso 1 1 calc R . .
H63C H 0.4904 1.0257 0.1993 0.116 Uiso 1 1 calc R . .
C64 C 0.8321(5) 0.7127(6) 0.0427(8) 0.089(4) Uani 1 1 d U A .
H64A H 0.8090 0.6719 0.0530 0.133 Uiso 1 1 calc R . .
H64B H 0.8698 0.7086 0.0816 0.133 Uiso 1 1 calc R . .
H64C H 0.8353 0.7129 -0.0199 0.133 Uiso 1 1 calc R . .
Cl1 Cl 0.09101(15) 0.95232(16) 0.03021(19) 0.0872(10) Uani 1 1 d . . .
O1W O 0.0336(4) 0.1594(4) 0.3818(5) 0.094(2) Uani 1 1 d U . .
H1WB H 0.0581 0.1934 0.3827 0.142 Uiso 1 1 d R . .
H1WA H 0.0510 0.1187 0.3907 0.142 Uiso 1 1 d R . .
O2W O 0.9321(4) 0.2191(4) 0.4066(5) 0.097(3) Uani 1 1 d U . .
H2WA H 0.9273 0.2602 0.4300 0.146 Uiso 1 1 d R . .
H2WB H 0.9003 0.1961 0.3945 0.146 Uiso 1 1 d 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
C30 C31 1.468(12) . ?
C30 N3 1.470(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 N4 1.484(10) . ?
C33 C34 1.527(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C65 N8 1.478(10) . ?
C65 C66 1.534(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N7 1.483(10) . ?
C67 C68 1.529(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C33' C34' 1.479(14) . ?
C33' N4 1.486(9) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C65' N8 1.472(9) . ?
C65' C66' 1.544(14) . ?
C65' H65C 0.9700 . ?
C65' H65D 0.9700 . ?
C66' H66D 0.9600 . ?
C66' H66E 0.9600 . ?
C66' H66F 0.9600 . ?
C67' N7 1.492(9) . ?
C67' C68' 1.515(10) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
Al1 O5 1.855(6) . ?
Al1 O3 1.866(6) . ?
Al1 O8 1.874(6) . ?
Al1 O10 1.889(6) . ?
Al1 N1 1.975(7) . ?
Al1 N5 1.986(7) . ?
N1 C8 1.289(10) . ?
N1 N2 1.384(9) . ?
N2 C9 1.296(10) . ?
N5 C42 1.289(9) . ?
N5 N6 1.389(8) . ?
N6 C43 1.322(10) . ?
N7 C59 1.375(14) . ?
N7 H5A 0.8600 . ?
N8 C54 1.377(11) . ?
N8 H6 0.8600 . ?
N4 C25 1.338(11) . ?
N4 H7A 0.8600 . ?
N3 C20 1.360(10) . ?
N3 H8A 0.8600 . ?
O3 C7 1.334(9) . ?
O5 C9 1.304(10) . ?
O1 C1 1.214(11) . ?
O2 C1 1.336(11) . ?
O2 H2 0.8200 . ?
O10 C43 1.280(9) . ?
O8 C41 1.324(9) . ?
O7 C35 1.356(11) . ?
O7 H7 0.8200 . ?
O6 C35 1.219(11) . ?
O4 C22 1.353(9) . ?
O4 C23 1.378(9) . ?
O9 C57 1.353(10) . ?
O9 C56 1.356(11) . ?
C1 C2 1.468(14) . ?
C2 C3 1.369(13) . ?
C2 C7 1.391(12) . ?
C3 C4 1.404(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(14) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(12) . ?
C6 C8 1.460(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.483(12) . ?
C10 C11 1.363(11) . ?
C10 C15 1.412(11) . ?
C11 C12 1.376(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(11) . ?
C16 C28 1.381(11) . ?
C16 C17 1.404(11) . ?
C17 C22 1.391(11) . ?
C17 C18 1.438(11) . ?
C18 C19 1.342(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.446(12) . ?
C19 C29 1.531(12) . ?
C20 C21 1.396(11) . ?
C21 C22 1.384(11) . ?
C21 H21 0.9300 . ?
C23 C24 1.377(11) . ?
C23 C28 1.396(11) . ?
C24 C25 1.398(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.456(12) . ?
C26 C27 1.367(12) . ?
C26 C32 1.486(11) . ?
C27 C28 1.410(11) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 C36 1.452(13) . ?
C36 C41 1.418(11) . ?
C36 C37 1.420(13) . ?
C37 C38 1.370(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.397(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.412(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.398(12) . ?
C40 C42 1.458(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.484(11) . ?
C44 C49 1.387(11) . ?
C44 C45 1.407(12) . ?
C45 C46 1.364(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.330(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.385(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.512(12) . ?
C50 C62 1.383(12) . ?
C50 C51 1.395(12) . ?
C51 C52 1.410(12) . ?
C51 C56 1.438(12) . ?
C52 C53 1.399(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.436(12) . ?
C53 C63 1.503(12) . ?
C54 C55 1.397(13) . ?
C55 C56 1.348(13) . ?
C55 H55 0.9300 . ?
C57 C58 1.342(12) . ?
C57 C62 1.422(12) . ?
C58 C59 1.426(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.397(14) . ?
C60 C61 1.336(13) . ?
C60 C64 1.536(13) . ?
C61 C62 1.455(12) . ?
C61 H61 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O1W H1WB 0.8499 . ?
O1W H1WA 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 C30 N3 111.4(8) . . ?
C31 C30 H30A 109.3 . . ?
N3 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
N3 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C33 C34 110(3) . . ?
N4 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N4 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N8 C65 C66 111(2) . . ?
N8 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
N8 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
N7 C67 C68 117(2) . . ?
N7 C67 H67A 108.1 . . ?
C68 C67 H67A 108.1 . . ?
N7 C67 H67B 108.1 . . ?
C68 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C34' C33' N4 110.9(13) . . ?
C34' C33' H33C 109.5 . . ?
N4 C33' H33C 109.5 . . ?
C34' C33' H33D 109.5 . . ?
N4 C33' H33D 109.5 . . ?
H33C C33' H33D 108.1 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
N8 C65' C66' 106.9(10) . . ?
N8 C65' H65C 110.4 . . ?
C66' C65' H65C 110.4 . . ?
N8 C65' H65D 110.4 . . ?
C66' C65' H65D 110.4 . . ?
H65C C65' H65D 108.6 . . ?
C65' C66' H66D 109.5 . . ?
C65' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
N7 C67' C68' 110.6(12) . . ?
N7 C67' H67C 109.5 . . ?
C68' C67' H67C 109.5 . . ?
N7 C67' H67D 109.5 . . ?
C68' C67' H67D 109.5 . . ?
H67C C67' H67D 108.1 . . ?
C67' C68' H68D 109.5 . . ?
C67' C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C67' C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
O5 Al1 O3 168.8(3) . . ?
O5 Al1 O8 91.4(3) . . ?
O3 Al1 O8 91.6(3) . . ?
O5 Al1 O10 89.7(3) . . ?
O3 Al1 O10 89.5(3) . . ?
O8 Al1 O10 168.8(3) . . ?
O5 Al1 N1 79.4(3) . . ?
O3 Al1 N1 89.5(3) . . ?
O8 Al1 N1 96.1(3) . . ?
O10 Al1 N1 95.1(3) . . ?
O5 Al1 N5 94.7(3) . . ?
O3 Al1 N5 96.2(3) . . ?
O8 Al1 N5 89.3(3) . . ?
O10 Al1 N5 79.4(3) . . ?
N1 Al1 N5 172.0(3) . . ?
C8 N1 N2 116.2(8) . . ?
C8 N1 Al1 128.8(7) . . ?
N2 N1 Al1 115.0(5) . . ?
C9 N2 N1 107.5(7) . . ?
C42 N5 N6 116.3(7) . . ?
C42 N5 Al1 128.8(6) . . ?
N6 N5 Al1 114.6(5) . . ?
C43 N6 N5 107.8(7) . . ?
C59 N7 C67 128.3(11) . . ?
C59 N7 C67' 128.0(11) . . ?
C67 N7 C67' 0.4(6) . . ?
C59 N7 H5A 115.9 . . ?
C67 N7 H5A 115.9 . . ?
C67' N7 H5A 116.2 . . ?
C54 N8 C65' 125.4(9) . . ?
C54 N8 C65 121.6(14) . . ?
C65' N8 C65 18.3(16) . . ?
C54 N8 H6 119.2 . . ?
C65' N8 H6 112.3 . . ?
C65 N8 H6 119.2 . . ?
C25 N4 C33 122.7(15) . . ?
C25 N4 C33' 126.9(10) . . ?
C33 N4 C33' 4.4(17) . . ?
C25 N4 H7A 118.7 . . ?
C33 N4 H7A 118.7 . . ?
C33' N4 H7A 114.4 . . ?
C20 N3 C30 123.8(8) . . ?
C20 N3 H8A 118.1 . . ?
C30 N3 H8A 118.1 . . ?
C7 O3 Al1 133.3(6) . . ?
C9 O5 Al1 114.0(5) . . ?
C1 O2 H2 109.5 . . ?
C43 O10 Al1 114.0(5) . . ?
C41 O8 Al1 132.3(6) . . ?
C35 O7 H7 109.5 . . ?
C22 O4 C23 119.6(7) . . ?
C57 O9 C56 120.3(8) . . ?
O1 C1 O2 119.1(11) . . ?
O1 C1 C2 123.7(10) . . ?
O2 C1 C2 117.2(9) . . ?
C3 C2 C7 119.1(10) . . ?
C3 C2 C1 116.7(9) . . ?
C7 C2 C1 123.9(9) . . ?
C2 C3 C4 122.1(10) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C6 C5 C4 118.6(10) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 121.4(9) . . ?
C5 C6 C8 115.6(9) . . ?
C7 C6 C8 122.9(8) . . ?
O3 C7 C2 119.2(8) . . ?
O3 C7 C6 121.3(7) . . ?
C2 C7 C6 119.4(8) . . ?
N1 C8 C6 123.7(9) . . ?
N1 C8 H8 118.1 . . ?
C6 C8 H8 118.1 . . ?
N2 C9 O5 123.8(9) . . ?
N2 C9 C10 118.0(8) . . ?
O5 C9 C10 118.2(8) . . ?
C11 C10 C15 119.5(8) . . ?
C11 C10 C9 119.0(8) . . ?
C15 C10 C9 121.6(8) . . ?
C10 C11 C12 122.2(9) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 119.5(10) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 117.6(9) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 122.3(9) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C10 118.9(8) . . ?
C14 C15 C16 118.2(8) . . ?
C10 C15 C16 122.7(7) . . ?
C28 C16 C17 119.4(8) . . ?
C28 C16 C15 121.2(8) . . ?
C17 C16 C15 119.4(7) . . ?
C22 C17 C16 119.2(8) . . ?
C22 C17 C18 115.6(7) . . ?
C16 C17 C18 125.1(8) . . ?
C19 C18 C17 122.8(9) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 118.8(8) . . ?
C18 C19 C29 120.9(9) . . ?
C20 C19 C29 120.0(8) . . ?
N3 C20 C21 120.9(8) . . ?
N3 C20 C19 118.8(8) . . ?
C21 C20 C19 120.3(8) . . ?
C22 C21 C20 117.7(8) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
O4 C22 C21 114.3(8) . . ?
O4 C22 C17 120.9(7) . . ?
C21 C22 C17 124.4(8) . . ?
O4 C23 C24 115.7(8) . . ?
O4 C23 C28 120.8(7) . . ?
C24 C23 C28 123.5(8) . . ?
C23 C24 C25 119.7(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 121.8(9) . . ?
N4 C25 C26 119.0(8) . . ?
C24 C25 C26 119.2(8) . . ?
C27 C26 C25 117.4(7) . . ?
C27 C26 C32 123.3(9) . . ?
C25 C26 C32 119.3(8) . . ?
C26 C27 C28 124.6(9) . . ?
C26 C27 H27 117.7 . . ?
C28 C27 H27 117.7 . . ?
C16 C28 C23 119.3(7) . . ?
C16 C28 C27 124.9(8) . . ?
C23 C28 C27 115.5(8) . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C35 O7 117.9(10) . . ?
O6 C35 C36 125.6(10) . . ?
O7 C35 C36 116.3(9) . . ?
C41 C36 C37 119.9(9) . . ?
C41 C36 C35 123.6(9) . . ?
C37 C36 C35 116.5(9) . . ?
C38 C37 C36 120.2(9) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.8(9) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.6(9) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.8(8) . . ?
C41 C40 C42 123.6(8) . . ?
C39 C40 C42 115.6(8) . . ?
O8 C41 C40 122.2(8) . . ?
O8 C41 C36 119.2(8) . . ?
C40 C41 C36 118.6(8) . . ?
N5 C42 C40 122.8(8) . . ?
N5 C42 H42 118.6 . . ?
C40 C42 H42 118.6 . . ?
O10 C43 N6 124.0(8) . . ?
O10 C43 C44 118.3(7) . . ?
N6 C43 C44 117.5(8) . . ?
C49 C44 C45 119.1(8) . . ?
C49 C44 C43 120.5(8) . . ?
C45 C44 C43 120.3(8) . . ?
C46 C45 C44 120.8(8) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.2(9) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 120.6(9) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 121.5(9) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C44 117.7(8) . . ?
C48 C49 C50 118.7(8) . . ?
C44 C49 C50 123.6(7) . . ?
C62 C50 C51 119.0(8) . . ?
C62 C50 C49 122.0(8) . . ?
C51 C50 C49 118.6(8) . . ?
C50 C51 C52 125.1(8) . . ?
C50 C51 C56 119.1(9) . . ?
C52 C51 C56 115.8(9) . . ?
C53 C52 C51 124.5(9) . . ?
C53 C52 H52 117.7 . . ?
C51 C52 H52 117.7 . . ?
C52 C53 C54 114.8(9) . . ?
C52 C53 C63 123.0(9) . . ?
C54 C53 C63 122.2(9) . . ?
N8 C54 C55 120.6(9) . . ?
N8 C54 C53 116.5(9) . . ?
C55 C54 C53 122.8(9) . . ?
C56 C55 C54 119.0(10) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 O9 116.7(9) . . ?
C55 C56 C51 122.8(10) . . ?
O9 C56 C51 120.4(9) . . ?
C58 C57 O9 115.2(9) . . ?
C58 C57 C62 123.9(10) . . ?
O9 C57 C62 120.8(9) . . ?
C57 C58 C59 119.6(11) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
N7 C59 C60 122.1(10) . . ?
N7 C59 C58 119.0(11) . . ?
C60 C59 C58 118.8(11) . . ?
C61 C60 C59 120.6(10) . . ?
C61 C60 C64 117.7(10) . . ?
C59 C60 C64 121.7(10) . . ?
C60 C61 C62 123.2(9) . . ?
C60 C61 H61 118.4 . . ?
C62 C61 H61 118.4 . . ?
C50 C62 C57 119.9(9) . . ?
C50 C62 C61 126.4(9) . . ?
C57 C62 C61 113.7(9) . . ?
C53 C63 H63A 109.5 . . ?
C53 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C53 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H1WB O1W H1WA 109.5 . . ?
H2WA O2W H2WB 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
O5 Al1 N1 C8 -178.9(8) . . . . ?
O3 Al1 N1 C8 2.9(8) . . . . ?
O8 Al1 N1 C8 -88.7(8) . . . . ?
O10 Al1 N1 C8 92.3(8) . . . . ?
N5 Al1 N1 C8 138(2) . . . . ?
O5 Al1 N1 N2 4.2(5) . . . . ?
O3 Al1 N1 N2 -174.1(5) . . . . ?
O8 Al1 N1 N2 94.4(5) . . . . ?
O10 Al1 N1 N2 -84.6(5) . . . . ?
N5 Al1 N1 N2 -38(3) . . . . ?
C8 N1 N2 C9 -179.9(8) . . . . ?
Al1 N1 N2 C9 -2.6(8) . . . . ?
O5 Al1 N5 C42 82.6(8) . . . . ?
O3 Al1 N5 C42 -100.2(8) . . . . ?
O8 Al1 N5 C42 -8.7(8) . . . . ?
O10 Al1 N5 C42 171.4(8) . . . . ?
N1 Al1 N5 C42 124(2) . . . . ?
O5 Al1 N5 N6 -91.9(5) . . . . ?
O3 Al1 N5 N6 85.3(5) . . . . ?
O8 Al1 N5 N6 176.8(5) . . . . ?
O10 Al1 N5 N6 -3.0(5) . . . . ?
N1 Al1 N5 N6 -50(3) . . . . ?
C42 N5 N6 C43 -171.2(8) . . . . ?
Al1 N5 N6 C43 3.9(8) . . . . ?
C68 C67 N7 C59 -169(2) . . . . ?
C68 C67 N7 C67' -145(97) . . . . ?
C68' C67' N7 C59 -83.5(16) . . . . ?
C68' C67' N7 C67 120(96) . . . . ?
C66' C65' N8 C54 151.7(10) . . . . ?
C66' C65' N8 C65 67(5) . . . . ?
C66 C65 N8 C54 -152(2) . . . . ?
C66 C65 N8 C65' -44(4) . . . . ?
C34 C33 N4 C25 -78(3) . . . . ?
C34 C33 N4 C33' 86(9) . . . . ?
C34' C33' N4 C25 -94.5(16) . . . . ?
C34' C33' N4 C33 -111(11) . . . . ?
C31 C30 N3 C20 163.2(9) . . . . ?
O5 Al1 O3 C7 -7.1(18) . . . . ?
O8 Al1 O3 C7 98.0(7) . . . . ?
O10 Al1 O3 C7 -93.2(7) . . . . ?
N1 Al1 O3 C7 1.8(7) . . . . ?
N5 Al1 O3 C7 -172.5(7) . . . . ?
O3 Al1 O5 C9 4.3(17) . . . . ?
O8 Al1 O5 C9 -100.8(6) . . . . ?
O10 Al1 O5 C9 90.4(6) . . . . ?
N1 Al1 O5 C9 -4.8(5) . . . . ?
N5 Al1 O5 C9 169.8(6) . . . . ?
O5 Al1 O10 C43 96.1(6) . . . . ?
O3 Al1 O10 C43 -95.1(6) . . . . ?
O8 Al1 O10 C43 0.5(19) . . . . ?
N1 Al1 O10 C43 175.5(6) . . . . ?
N5 Al1 O10 C43 1.3(6) . . . . ?
O5 Al1 O8 C41 -84.2(8) . . . . ?
O3 Al1 O8 C41 106.6(8) . . . . ?
O10 Al1 O8 C41 11(2) . . . . ?
N1 Al1 O8 C41 -163.7(8) . . . . ?
N5 Al1 O8 C41 10.4(8) . . . . ?
O1 C1 C2 C3 -4.7(13) . . . . ?
O2 C1 C2 C3 177.2(8) . . . . ?
O1 C1 C2 C7 -178.6(9) . . . . ?
O2 C1 C2 C7 3.3(13) . . . . ?
C7 C2 C3 C4 -2.8(13) . . . . ?
C1 C2 C3 C4 -177.1(8) . . . . ?
C2 C3 C4 C5 4.8(13) . . . . ?
C3 C4 C5 C6 -3.5(13) . . . . ?
C4 C5 C6 C7 0.4(12) . . . . ?
C4 C5 C6 C8 176.6(8) . . . . ?
Al1 O3 C7 C2 175.3(5) . . . . ?
Al1 O3 C7 C6 -7.0(11) . . . . ?
C3 C2 C7 O3 177.4(7) . . . . ?
C1 C2 C7 O3 -8.8(12) . . . . ?
C3 C2 C7 C6 -0.3(11) . . . . ?
C1 C2 C7 C6 173.5(7) . . . . ?
C5 C6 C7 O3 -176.1(7) . . . . ?
C8 C6 C7 O3 8.0(12) . . . . ?
C5 C6 C7 C2 1.5(12) . . . . ?
C8 C6 C7 C2 -174.4(7) . . . . ?
N2 N1 C8 C6 174.7(7) . . . . ?
Al1 N1 C8 C6 -2.2(13) . . . . ?
C5 C6 C8 N1 -179.7(8) . . . . ?
C7 C6 C8 N1 -3.5(13) . . . . ?
N1 N2 C9 O5 -1.7(11) . . . . ?
N1 N2 C9 C10 176.3(6) . . . . ?
Al1 O5 C9 N2 5.4(11) . . . . ?
Al1 O5 C9 C10 -172.7(5) . . . . ?
N2 C9 C10 C11 -7.5(12) . . . . ?
O5 C9 C10 C11 170.6(8) . . . . ?
N2 C9 C10 C15 171.4(8) . . . . ?
O5 C9 C10 C15 -10.4(11) . . . . ?
C15 C10 C11 C12 -1.1(14) . . . . ?
C9 C10 C11 C12 177.9(9) . . . . ?
C10 C11 C12 C13 1.7(15) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C12 C13 C14 C15 1.6(13) . . . . ?
C13 C14 C15 C10 -1.1(12) . . . . ?
C13 C14 C15 C16 -177.1(8) . . . . ?
C11 C10 C15 C14 0.8(12) . . . . ?
C9 C10 C15 C14 -178.2(8) . . . . ?
C11 C10 C15 C16 176.6(8) . . . . ?
C9 C10 C15 C16 -2.3(12) . . . . ?
C14 C15 C16 C28 -87.6(10) . . . . ?
C10 C15 C16 C28 96.6(10) . . . . ?
C14 C15 C16 C17 90.2(10) . . . . ?
C10 C15 C16 C17 -85.7(10) . . . . ?
C28 C16 C17 C22 4.0(12) . . . . ?
C15 C16 C17 C22 -173.8(8) . . . . ?
C28 C16 C17 C18 179.5(8) . . . . ?
C15 C16 C17 C18 1.7(12) . . . . ?
C22 C17 C18 C19 -4.6(12) . . . . ?
C16 C17 C18 C19 179.8(8) . . . . ?
C17 C18 C19 C20 6.9(13) . . . . ?
C17 C18 C19 C29 179.8(8) . . . . ?
C30 N3 C20 C21 8.1(14) . . . . ?
C30 N3 C20 C19 -173.8(9) . . . . ?
C18 C19 C20 N3 175.3(8) . . . . ?
C29 C19 C20 N3 2.4(13) . . . . ?
C18 C19 C20 C21 -6.5(13) . . . . ?
C29 C19 C20 C21 -179.5(8) . . . . ?
N3 C20 C21 C22 -178.0(8) . . . . ?
C19 C20 C21 C22 3.9(13) . . . . ?
C23 O4 C22 C21 -179.4(7) . . . . ?
C23 O4 C22 C17 7.2(12) . . . . ?
C20 C21 C22 O4 -174.9(8) . . . . ?
C20 C21 C22 C17 -1.7(13) . . . . ?
C16 C17 C22 O4 -9.5(12) . . . . ?
C18 C17 C22 O4 174.6(7) . . . . ?
C16 C17 C22 C21 177.8(8) . . . . ?
C18 C17 C22 C21 1.9(13) . . . . ?
C22 O4 C23 C24 -177.8(7) . . . . ?
C22 O4 C23 C28 0.6(11) . . . . ?
O4 C23 C24 C25 179.6(7) . . . . ?
C28 C23 C24 C25 1.3(13) . . . . ?
C33 N4 C25 C24 10.8(15) . . . . ?
C33' N4 C25 C24 9.3(15) . . . . ?
C33 N4 C25 C26 -166.6(9) . . . . ?
C33' N4 C25 C26 -168.1(9) . . . . ?
C23 C24 C25 N4 -176.8(8) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
N4 C25 C26 C27 176.4(8) . . . . ?
C24 C25 C26 C27 -1.0(13) . . . . ?
N4 C25 C26 C32 -3.5(13) . . . . ?
C24 C25 C26 C32 179.1(8) . . . . ?
C25 C26 C27 C28 -0.3(13) . . . . ?
C32 C26 C27 C28 179.6(8) . . . . ?
C17 C16 C28 C23 3.5(12) . . . . ?
C15 C16 C28 C23 -178.8(7) . . . . ?
C17 C16 C28 C27 177.8(8) . . . . ?
C15 C16 C28 C27 -4.5(13) . . . . ?
O4 C23 C28 C16 -5.9(12) . . . . ?
C24 C23 C28 C16 172.3(8) . . . . ?
O4 C23 C28 C27 179.2(7) . . . . ?
C24 C23 C28 C27 -2.5(12) . . . . ?
C26 C27 C28 C16 -172.5(9) . . . . ?
C26 C27 C28 C23 2.0(13) . . . . ?
O6 C35 C36 C41 174.6(9) . . . . ?
O7 C35 C36 C41 0.6(14) . . . . ?
O6 C35 C36 C37 -4.4(15) . . . . ?
O7 C35 C36 C37 -178.3(9) . . . . ?
C41 C36 C37 C38 2.3(15) . . . . ?
C35 C36 C37 C38 -178.7(9) . . . . ?
C36 C37 C38 C39 0.1(16) . . . . ?
C37 C38 C39 C40 -0.1(15) . . . . ?
C38 C39 C40 C41 -2.5(13) . . . . ?
C38 C39 C40 C42 179.6(8) . . . . ?
Al1 O8 C41 C40 -8.7(13) . . . . ?
Al1 O8 C41 C36 170.0(6) . . . . ?
C39 C40 C41 O8 -176.5(8) . . . . ?
C42 C40 C41 O8 1.2(14) . . . . ?
C39 C40 C41 C36 4.9(13) . . . . ?
C42 C40 C41 C36 -177.4(8) . . . . ?
C37 C36 C41 O8 176.5(9) . . . . ?
C35 C36 C41 O8 -2.4(13) . . . . ?
C37 C36 C41 C40 -4.8(13) . . . . ?
C35 C36 C41 C40 176.3(9) . . . . ?
N6 N5 C42 C40 180.0(7) . . . . ?
Al1 N5 C42 C40 5.6(13) . . . . ?
C41 C40 C42 N5 -0.1(14) . . . . ?
C39 C40 C42 N5 177.7(8) . . . . ?
Al1 O10 C43 N6 0.7(11) . . . . ?
Al1 O10 C43 C44 176.1(6) . . . . ?
N5 N6 C43 O10 -3.1(11) . . . . ?
N5 N6 C43 C44 -178.6(6) . . . . ?
O10 C43 C44 C49 -5.8(12) . . . . ?
N6 C43 C44 C49 170.0(8) . . . . ?
O10 C43 C44 C45 170.0(8) . . . . ?
N6 C43 C44 C45 -14.3(12) . . . . ?
C49 C44 C45 C46 -2.2(14) . . . . ?
C43 C44 C45 C46 -178.1(8) . . . . ?
C44 C45 C46 C47 0.6(15) . . . . ?
C45 C46 C47 C48 0.0(18) . . . . ?
C46 C47 C48 C49 1.1(18) . . . . ?
C47 C48 C49 C44 -2.8(15) . . . . ?
C47 C48 C49 C50 179.3(10) . . . . ?
C45 C44 C49 C48 3.2(13) . . . . ?
C43 C44 C49 C48 179.1(8) . . . . ?
C45 C44 C49 C50 -178.9(9) . . . . ?
C43 C44 C49 C50 -3.0(14) . . . . ?
C48 C49 C50 C62 -86.9(11) . . . . ?
C44 C49 C50 C62 95.2(11) . . . . ?
C48 C49 C50 C51 85.6(11) . . . . ?
C44 C49 C50 C51 -92.2(11) . . . . ?
C62 C50 C51 C52 176.4(8) . . . . ?
C49 C50 C51 C52 3.6(12) . . . . ?
C62 C50 C51 C56 -3.8(11) . . . . ?
C49 C50 C51 C56 -176.6(7) . . . . ?
C50 C51 C52 C53 -178.2(8) . . . . ?
C56 C51 C52 C53 2.0(11) . . . . ?
C51 C52 C53 C54 2.3(11) . . . . ?
C51 C52 C53 C63 -179.9(8) . . . . ?
C65' N8 C54 C55 -0.8(14) . . . . ?
C65 N8 C54 C55 21(2) . . . . ?
C65' N8 C54 C53 179.2(10) . . . . ?
C65 N8 C54 C53 -159.3(19) . . . . ?
C52 C53 C54 N8 174.1(7) . . . . ?
C63 C53 C54 N8 -3.7(12) . . . . ?
C52 C53 C54 C55 -5.9(12) . . . . ?
C63 C53 C54 C55 176.3(8) . . . . ?
N8 C54 C55 C56 -175.1(8) . . . . ?
C53 C54 C55 C56 4.9(13) . . . . ?
C54 C55 C56 O9 178.9(7) . . . . ?
C54 C55 C56 C51 0.0(13) . . . . ?
C57 O9 C56 C55 -173.0(8) . . . . ?
C57 O9 C56 C51 5.9(12) . . . . ?
C50 C51 C56 C55 176.9(8) . . . . ?
C52 C51 C56 C55 -3.3(12) . . . . ?
C50 C51 C56 O9 -2.0(12) . . . . ?
C52 C51 C56 O9 177.9(7) . . . . ?
C56 O9 C57 C58 176.4(8) . . . . ?
C56 O9 C57 C62 -4.1(12) . . . . ?
O9 C57 C58 C59 -176.3(8) . . . . ?
C62 C57 C58 C59 4.3(14) . . . . ?
C67 N7 C59 C60 -169.6(11) . . . . ?
C67' N7 C59 C60 -169.8(11) . . . . ?
C67 N7 C59 C58 7.2(17) . . . . ?
C67' N7 C59 C58 7.0(17) . . . . ?
C57 C58 C59 N7 178.8(9) . . . . ?
C57 C58 C59 C60 -4.4(14) . . . . ?
N7 C59 C60 C61 179.2(9) . . . . ?
C58 C59 C60 C61 2.4(15) . . . . ?
N7 C59 C60 C64 -1.6(16) . . . . ?
C58 C59 C60 C64 -178.4(9) . . . . ?
C59 C60 C61 C62 -0.3(14) . . . . ?
C64 C60 C61 C62 -179.5(8) . . . . ?
C51 C50 C62 C57 5.6(12) . . . . ?
C49 C50 C62 C57 178.1(7) . . . . ?
C51 C50 C62 C61 -174.7(8) . . . . ?
C49 C50 C62 C61 -2.2(13) . . . . ?
C58 C57 C62 C50 177.7(8) . . . . ?
O9 C57 C62 C50 -1.7(13) . . . . ?
C58 C57 C62 C61 -2.0(13) . . . . ?
O9 C57 C62 C61 178.5(7) . . . . ?
C60 C61 C62 C50 -179.8(9) . . . . ?
C60 C61 C62 C57 0.0(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 966283'
#######################################################################
#
#                 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_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H71 Cd N9 O12'
_chemical_formula_weight         1354.77

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                   9.6254(6)
_cell_length_b                   17.1742(12)
_cell_length_c                   22.7259(19)
_cell_angle_alpha                102.047(7)
_cell_angle_beta                 98.682(6)
_cell_angle_gamma                106.138(6)
_cell_volume                     3440.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4316
_cell_measurement_theta_min      2.9123
_cell_measurement_theta_max      24.5085

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9001
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_process_details   sadabs

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12796
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2325
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12796
_reflns_number_gt                5313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'

_computing_cell_refinement       'Bruker FRAMBO'

_computing_data_reduction        'Bruker SAINT'

_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 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)+(0.0000P)²+0.0000P] 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         12796
_refine_ls_number_parameters     863
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_restrained_S_all      0.800
_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 0.99194(4) 0.72132(3) 0.229828(19) 0.04597(14) Uani 1 1 d . B .
C1 C 0.8712(6) 0.6389(5) 0.1078(3) 0.0568(19) Uani 1 1 d . . .
C2 C 0.7803(6) 0.5836(4) 0.0471(3) 0.0458(16) Uani 1 1 d . . .
C3 C 0.7776(6) 0.5015(4) 0.0278(3) 0.0655(19) Uani 1 1 d . . .
H3C H 0.8338 0.4807 0.0537 0.079 Uiso 1 1 calc R . .
C4 C 0.6941(7) 0.4489(4) -0.0287(3) 0.088(2) Uani 1 1 d . . .
H4 H 0.6926 0.3934 -0.0405 0.105 Uiso 1 1 calc R . .
C5 C 0.6125(6) 0.4811(4) -0.0673(3) 0.0604(18) Uani 1 1 d . . .
H5 H 0.5566 0.4466 -0.1056 0.073 Uiso 1 1 calc R . .
C6 C 0.6125(6) 0.5627(4) -0.0502(3) 0.0420(15) Uani 1 1 d . . .
C7 C 0.6971(6) 0.6128(4) 0.0073(3) 0.0429(15) Uani 1 1 d . . .
C8 C 0.5309(5) 0.5988(4) -0.0904(3) 0.0467(16) Uani 1 1 d . . .
H8C H 0.5277 0.6524 -0.0739 0.056 Uiso 1 1 calc R . .
C9 C 0.3207(6) 0.5668(4) -0.2394(3) 0.0465(16) Uani 1 1 d . . .
C10 C 0.3407(5) 0.7088(4) -0.2214(3) 0.0429(15) Uani 1 1 d . . .
C11 C 0.2835(6) 0.6315(4) -0.2651(3) 0.0476(16) Uani 1 1 d . . .
C12 C 0.2045(6) 0.6250(4) -0.3228(3) 0.065(2) Uani 1 1 d . . .
H12 H 0.1653 0.5735 -0.3522 0.079 Uiso 1 1 calc R . .
C13 C 0.1846(7) 0.6973(5) -0.3361(4) 0.082(2) Uani 1 1 d . . .
H13 H 0.1332 0.6944 -0.3750 0.098 Uiso 1 1 calc R . .
C14 C 0.2413(7) 0.7737(5) -0.2914(3) 0.070(2) Uani 1 1 d . . .
H14 H 0.2258 0.8212 -0.3007 0.085 Uiso 1 1 calc R . .
C15 C 0.3208(6) 0.7810(4) -0.2329(3) 0.0613(19) Uani 1 1 d . . .
H15 H 0.3587 0.8322 -0.2030 0.074 Uiso 1 1 calc R . .
C16 C 0.4242(5) 0.7005(4) -0.1620(3) 0.0447(16) Uani 1 1 d . . .
C17 C 0.8915(6) 0.8376(4) -0.1319(3) 0.0538(12) Uani 1 1 d U . .
C18 C 0.8203(6) 0.7698(4) -0.1861(3) 0.0507(17) Uani 1 1 d . . .
C19 C 0.6727(5) 0.7282(4) -0.1933(2) 0.0515(17) Uani 1 1 d . . .
H19 H 0.6251 0.6845 -0.2287 0.062 Uiso 1 1 calc R . .
C20 C 0.5894(5) 0.7479(3) -0.1502(2) 0.0425(15) Uani 1 1 d . . .
C21 C 0.6629(6) 0.8108(3) -0.0976(2) 0.0451(16) Uani 1 1 d . . .
C22 C 0.8115(5) 0.8556(3) -0.0887(2) 0.0497(17) Uani 1 1 d . . .
H22 H 0.8579 0.8987 -0.0529 0.060 Uiso 1 1 calc R . .
C23 C 0.4471(6) 0.7921(4) -0.0569(3) 0.0540(18) Uani 1 1 d . . .
C24 C 0.3653(5) 0.7285(3) -0.1063(2) 0.0400(14) Uani 1 1 d . . .
C25 C 0.2136(6) 0.6915(4) -0.1049(3) 0.0516(17) Uani 1 1 d . . .
H25 H 0.1531 0.6482 -0.1387 0.062 Uiso 1 1 calc R . .
C26 C 0.1530(6) 0.7165(4) -0.0566(3) 0.0575(18) Uani 1 1 d . . .
C27 C 0.2443(7) 0.7831(4) -0.0049(3) 0.0613(19) Uani 1 1 d . . .
C28 C 0.3903(6) 0.8206(4) -0.0060(3) 0.0557(18) Uani 1 1 d . . .
H28 H 0.4513 0.8647 0.0270 0.067 Uiso 1 1 calc R . .
C29 C -0.0086(5) 0.6778(4) -0.0566(3) 0.091(3) Uani 1 1 d . . .
H29A H -0.0608 0.6430 -0.0971 0.136 Uiso 1 1 calc R . .
H29B H -0.0511 0.7216 -0.0451 0.136 Uiso 1 1 calc R . .
H29C H -0.0165 0.6444 -0.0275 0.136 Uiso 1 1 calc R . .
C30 C 0.9057(5) 0.7441(4) -0.2327(3) 0.085(3) Uani 1 1 d . . .
H30A H 0.8423 0.6951 -0.2641 0.128 Uiso 1 1 calc R . .
H30B H 0.9889 0.7316 -0.2125 0.128 Uiso 1 1 calc R . .
H30C H 0.9406 0.7892 -0.2512 0.128 Uiso 1 1 calc R . .
C31 C 1.1239(5) 0.9476(4) -0.0709(3) 0.063(2) Uani 1 1 d . . .
H31A H 1.1135 0.9299 -0.0335 0.075 Uiso 1 1 calc R . .
H31B H 1.0835 0.9936 -0.0702 0.075 Uiso 1 1 calc R . .
C32 C 1.2864(5) 0.9782(4) -0.0719(3) 0.078(2) Uani 1 1 d . . .
H32A H 1.3266 0.9328 -0.0726 0.117 Uiso 1 1 calc R . .
H32B H 1.3386 1.0232 -0.0357 0.117 Uiso 1 1 calc R . .
H32C H 1.2973 0.9979 -0.1080 0.117 Uiso 1 1 calc R . .
C33 C 0.2610(7) 0.8945(5) 0.0891(3) 0.097(3) Uani 1 1 d . . .
H33A H 0.3475 0.8931 0.1165 0.116 Uiso 1 1 calc R . .
H33B H 0.2938 0.9363 0.0671 0.116 Uiso 1 1 calc R . .
C34 C 0.1593(8) 0.9168(5) 0.1248(3) 0.128(3) Uani 1 1 d . . .
H34A H 0.0685 0.9110 0.0974 0.192 Uiso 1 1 calc R . .
H34B H 0.2027 0.9740 0.1492 0.192 Uiso 1 1 calc R . .
H34C H 0.1390 0.8804 0.1514 0.192 Uiso 1 1 calc R . .
C35 C 0.8841(7) 0.9920(4) 0.2375(3) 0.0578(18) Uani 1 1 d . . .
C36 C 0.9279(6) 0.9761(4) 0.2980(3) 0.0423(15) Uani 1 1 d . . .
C37 C 0.9353(6) 1.0369(4) 0.3492(3) 0.0557(17) Uani 1 1 d . . .
H37 H 0.9149 1.0852 0.3441 0.067 Uiso 1 1 calc R . .
C38 C 0.9720(7) 1.0285(4) 0.4083(3) 0.0655(19) Uani 1 1 d . . .
H38 H 0.9756 1.0700 0.4427 0.079 Uiso 1 1 calc R . .
C39 C 1.0032(6) 0.9563(4) 0.4146(3) 0.0570(18) Uani 1 1 d . . .
H39 H 1.0273 0.9494 0.4540 0.068 Uiso 1 1 calc R . .
C40 C 0.9995(5) 0.8934(3) 0.3635(3) 0.0391(14) Uani 1 1 d . . .
C41 C 0.9605(5) 0.9019(4) 0.3032(2) 0.0397(15) Uani 1 1 d . . .
C42 C 1.0347(5) 0.8230(3) 0.3789(2) 0.0428(15) Uani 1 1 d . . .
H42 H 1.0512 0.8241 0.4205 0.051 Uiso 1 1 calc R . .
C43 C 1.1065(5) 0.6933(3) 0.4308(2) 0.0362(14) Uani 1 1 d . . .
C44 C 1.1364(5) 0.6104(3) 0.4229(3) 0.0378(14) Uani 1 1 d . . .
C45 C 1.1615(5) 0.5685(4) 0.4670(3) 0.0458(15) Uani 1 1 d . . .
H45 H 1.1647 0.5918 0.5082 0.055 Uiso 1 1 calc R . .
C46 C 1.1818(5) 0.4906(4) 0.4486(3) 0.0577(18) Uani 1 1 d . . .
H46 H 1.1974 0.4615 0.4779 0.069 Uiso 1 1 calc R . .
C47 C 1.1794(6) 0.4559(4) 0.3883(3) 0.0535(18) Uani 1 1 d . . .
H47 H 1.1966 0.4048 0.3772 0.064 Uiso 1 1 calc R . .
C48 C 1.1512(5) 0.4973(4) 0.3440(3) 0.0536(18) Uani 1 1 d . . .
H48 H 1.1466 0.4734 0.3028 0.064 Uiso 1 1 calc R . .
C49 C 1.1300(5) 0.5742(4) 0.3617(3) 0.0386(15) Uani 1 1 d . . .
C50 C 1.0906(6) 0.6272(4) 0.3237(3) 0.0427(15) Uani 1 1 d . . .
C51 C 1.2360(6) 0.7648(3) 0.4705(2) 0.0409(14) Uani 1 1 d . . .
C52 C 1.2324(6) 0.8125(3) 0.5268(2) 0.0405(14) Uani 1 1 d . . .
C53 C 1.3530(6) 0.8783(4) 0.5649(3) 0.0566(18) Uani 1 1 d . . .
H53 H 1.3453 0.9065 0.6033 0.068 Uiso 1 1 calc R . .
C54 C 1.4832(7) 0.9016(4) 0.5457(3) 0.064(2) Uani 1 1 d . . .
C55 C 1.4930(6) 0.8564(4) 0.4876(3) 0.0589(19) Uani 1 1 d . . .
C56 C 1.3715(6) 0.7904(4) 0.4517(3) 0.0568(18) Uani 1 1 d . . .
H56 H 1.3790 0.7615 0.4135 0.068 Uiso 1 1 calc R . .
C57 C 0.9754(6) 0.7389(3) 0.5144(2) 0.0418(15) Uani 1 1 d . . .
C58 C 0.8510(6) 0.7332(3) 0.5397(3) 0.0489(16) Uani 1 1 d . . .
H58 H 0.8604 0.7661 0.5791 0.059 Uiso 1 1 calc R . .
C59 C 0.7134(7) 0.6788(4) 0.5063(3) 0.0650(13) Uani 1 1 d U A .
C60 C 0.7015(6) 0.6293(4) 0.4474(3) 0.0448(15) Uani 1 1 d . . .
C61 C 0.8291(6) 0.6372(4) 0.4244(2) 0.0498(16) Uani 1 1 d . . .
H61 H 0.8205 0.6047 0.3850 0.060 Uiso 1 1 calc R . .
C62 C 0.9675(5) 0.6902(3) 0.4567(2) 0.0358(13) Uani 1 1 d . . .
C63 C 0.5546(5) 0.5676(4) 0.4095(3) 0.082(2) Uani 1 1 d . . .
H63A H 0.5665 0.5427 0.3695 0.123 Uiso 1 1 calc R . .
H63B H 0.4829 0.5965 0.4052 0.123 Uiso 1 1 calc R . .
H63C H 0.5210 0.5245 0.4299 0.123 Uiso 1 1 calc R . .
C66 C 1.6360(6) 0.8798(4) 0.4637(3) 0.086(3) Uani 1 1 d . . .
H66A H 1.6272 0.8379 0.4267 0.129 Uiso 1 1 calc R . .
H66B H 1.7187 0.8827 0.4945 0.129 Uiso 1 1 calc R . .
H66C H 1.6515 0.9334 0.4548 0.129 Uiso 1 1 calc R . .
C67 C 1.6120(7) 1.0144(5) 0.6428(3) 0.0971(18) Uani 1 1 d U . .
H67A H 1.5194 1.0262 0.6436 0.117 Uiso 1 1 calc R . .
H67B H 1.6907 1.0678 0.6531 0.117 Uiso 1 1 calc R . .
C68 C 1.6388(7) 0.9693(6) 0.6920(3) 0.135(4) Uani 1 1 d . . .
H68A H 1.5584 0.9179 0.6838 0.203 Uiso 1 1 calc R . .
H68B H 1.6450 1.0046 0.7318 0.203 Uiso 1 1 calc R . .
H68C H 1.7301 0.9570 0.6916 0.203 Uiso 1 1 calc R . .
C69 C 1.3024(7) 0.7590(4) 0.1904(3) 0.075(2) Uani 1 1 d . B .
H69 H 1.2452 0.7193 0.1542 0.090 Uiso 1 1 calc R . .
C70 C 1.5212(6) 0.7625(5) 0.1460(3) 0.105(3) Uani 1 1 d . B .
H70A H 1.4489 0.7280 0.1093 0.158 Uiso 1 1 calc R . .
H70B H 1.5828 0.7314 0.1596 0.158 Uiso 1 1 calc R . .
H70C H 1.5816 0.8117 0.1374 0.158 Uiso 1 1 calc R . .
C64A C 0.563(2) 0.7319(11) 0.5807(9) 0.049(5) Uani 0.53(3) 1 d P A 1
H64A H 0.4603 0.7311 0.5720 0.058 Uiso 0.53(3) 1 calc PR A 1
H64B H 0.6261 0.7881 0.5840 0.058 Uiso 0.53(3) 1 calc PR A 1
C65A C 0.597(4) 0.7092(12) 0.6404(11) 0.091(9) Uani 0.53(3) 1 d P A 1
H65A H 0.5602 0.7404 0.6712 0.137 Uiso 0.53(3) 1 calc PR A 1
H65B H 0.7019 0.7225 0.6538 0.137 Uiso 0.53(3) 1 calc PR A 1
H65C H 0.5493 0.6501 0.6344 0.137 Uiso 0.53(3) 1 calc PR A 1
C71A C 1.529(3) 0.874(2) 0.2360(15) 0.055(7) Uani 0.32(4) 1 d PU B 1
H71A H 1.5809 0.9088 0.2130 0.082 Uiso 0.32(4) 1 calc PR B 1
H71B H 1.5991 0.8701 0.2692 0.082 Uiso 0.32(4) 1 calc PR B 1
H71C H 1.4599 0.8983 0.2525 0.082 Uiso 0.32(4) 1 calc PR B 1
C64B C 0.623(3) 0.7237(14) 0.5971(10) 0.061(6) Uani 0.47(3) 1 d PU A 2
H64C H 0.6958 0.7091 0.6231 0.073 Uiso 0.47(3) 1 calc PR A 2
H64D H 0.6589 0.7834 0.6001 0.073 Uiso 0.47(3) 1 calc PR A 2
C65B C 0.477(4) 0.7003(12) 0.6144(13) 0.097(11) Uani 0.47(3) 1 d P A 2
H65D H 0.4540 0.6446 0.6201 0.145 Uiso 0.47(3) 1 calc PR A 2
H65E H 0.4013 0.7017 0.5821 0.145 Uiso 0.47(3) 1 calc PR A 2
H65F H 0.4807 0.7393 0.6521 0.145 Uiso 0.47(3) 1 calc PR A 2
C71B C 1.5431(13) 0.837(2) 0.2547(11) 0.107(8) Uani 0.68(4) 1 d PU B 2
H71D H 1.6189 0.8834 0.2495 0.160 Uiso 0.68(4) 1 calc PR B 2
H71E H 1.5883 0.8022 0.2733 0.160 Uiso 0.68(4) 1 calc PR B 2
H71F H 1.4850 0.8581 0.2809 0.160 Uiso 0.68(4) 1 calc PR B 2
N1 N 0.4633(4) 0.5620(3) -0.1467(2) 0.0414(12) Uani 1 1 d . . .
N2 N 0.3965(4) 0.6059(3) -0.1796(2) 0.0379(12) Uani 1 1 d . . .
N3 N 1.0410(4) 0.8787(3) -0.1237(2) 0.0538(12) Uani 1 1 d U . .
H3A H 1.0865 0.8625 -0.1513 0.065 Uiso 1 1 calc R . .
N4 N 0.1873(5) 0.8106(4) 0.0444(3) 0.079(2) Uani 1 1 d . . .
H4A H 0.1066 0.7783 0.0496 0.095 Uiso 1 1 calc R . .
N5 N 1.0461(4) 0.7581(3) 0.34123(19) 0.0396(12) Uani 1 1 d . . .
N6 N 1.0800(4) 0.6964(3) 0.36472(19) 0.0361(11) Uani 1 1 d . . .
N7 N 0.5869(5) 0.6710(3) 0.5296(2) 0.0650(13) Uani 1 1 d U . .
H7A H 0.5139 0.6256 0.5125 0.078 Uiso 1 1 calc R A 1
N8 N 1.6054(5) 0.9680(4) 0.5804(3) 0.0971(18) Uani 1 1 d U . .
H8 H 1.6810 0.9827 0.5645 0.117 Uiso 1 1 calc R . .
N9 N 1.4464(6) 0.7873(4) 0.1940(3) 0.0756(19) Uani 1 1 d U . .
O1 O 0.9478(4) 0.6111(3) 0.14237(19) 0.0750(14) Uani 1 1 d . . .
O2 O 0.8700(4) 0.7138(3) 0.12464(17) 0.0689(14) Uani 1 1 d . . .
O3 O 0.6925(4) 0.6920(3) 0.02223(17) 0.0632(12) Uani 1 1 d . . .
H3 H 0.7402 0.7159 0.0576 0.095 Uiso 1 1 calc R . .
O4 O 0.5967(4) 0.8350(2) -0.05070(17) 0.0635(14) Uani 1 1 d . . .
O5 O 0.2931(4) 0.4920(3) -0.26602(17) 0.0609(12) Uani 1 1 d . . .
O6 O 0.8452(5) 1.0530(3) 0.2310(2) 0.0821(15) Uani 1 1 d . . .
O7 O 0.8760(6) 0.9327(3) 0.18763(18) 0.0738(13) Uani 1 1 d . . .
H7 H 0.8979 0.8940 0.1983 0.111 Uiso 1 1 calc R . .
O8 O 0.9572(4) 0.8470(2) 0.25318(16) 0.0521(11) Uani 1 1 d . . .
O9 O 1.1075(4) 0.7956(2) 0.55239(16) 0.0491(11) Uani 1 1 d . . .
O10 O 1.0760(4) 0.6193(2) 0.26855(17) 0.0507(11) Uani 1 1 d . . .
O11 O 1.2360(4) 0.7798(3) 0.23009(19) 0.0690(14) Uani 1 1 d . . .
O1W O 0.7498(4) 0.6535(3) 0.23622(19) 0.0801(14) Uani 1 1 d . . .
H1WA H 0.7426 0.6663 0.2736 0.120 Uiso 1 1 d R B .
H1WB H 0.6897 0.6697 0.2142 0.120 Uiso 1 1 d 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
Cd1 O8 2.242(4) . ?
Cd1 O11 2.282(4) . ?
Cd1 O1 2.333(4) . ?
Cd1 O1W 2.339(3) . ?
Cd1 O10 2.391(4) . ?
Cd1 N5 2.415(4) . ?
Cd1 O2 2.459(4) . ?
Cd1 C1 2.741(6) . ?
C1 O1 1.251(7) . ?
C1 O2 1.267(7) . ?
C1 C2 1.483(7) . ?
C2 C3 1.378(7) . ?
C2 C7 1.379(7) . ?
C3 C4 1.383(7) . ?
C3 H3C 0.9300 . ?
C4 C5 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(7) . ?
C6 C8 1.457(7) . ?
C7 O3 1.346(6) . ?
C8 N1 1.283(6) . ?
C8 H8C 0.9300 . ?
C9 O5 1.235(6) . ?
C9 N2 1.371(6) . ?
C9 C11 1.461(8) . ?
C10 C15 1.376(8) . ?
C10 C11 1.389(7) . ?
C10 C16 1.518(7) . ?
C11 C12 1.378(8) . ?
C12 C13 1.392(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C24 1.506(7) . ?
C16 C20 1.524(6) . ?
C16 N2 1.525(6) . ?
C17 C22 1.372(6) . ?
C17 N3 1.380(5) . ?
C17 C18 1.430(7) . ?
C18 C19 1.369(6) . ?
C18 C30 1.504(6) . ?
C19 C20 1.403(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(6) . ?
C21 O4 1.371(5) . ?
C21 C22 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.348(6) . ?
C23 O4 1.394(5) . ?
C23 C28 1.407(6) . ?
C24 C25 1.429(6) . ?
C25 C26 1.368(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.423(7) . ?
C26 C29 1.512(6) . ?
C27 N4 1.375(6) . ?
C27 C28 1.379(6) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N3 1.439(5) . ?
C31 C32 1.511(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.442(7) . ?
C33 N4 1.488(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O6 1.236(7) . ?
C35 O7 1.332(6) . ?
C35 C36 1.481(8) . ?
C36 C37 1.370(7) . ?
C36 C41 1.418(7) . ?
C37 C38 1.383(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.400(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.414(7) . ?
C40 C42 1.437(7) . ?
C41 O8 1.307(5) . ?
C42 N5 1.298(6) . ?
C42 H42 0.9300 . ?
C43 C51 1.491(6) . ?
C43 N6 1.499(6) . ?
C43 C44 1.510(7) . ?
C43 C62 1.533(6) . ?
C44 C45 1.381(7) . ?
C44 C49 1.386(7) . ?
C45 C46 1.392(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.464(8) . ?
C50 O10 1.213(6) . ?
C50 N6 1.387(6) . ?
C51 C52 1.378(6) . ?
C51 C56 1.416(6) . ?
C52 C53 1.390(6) . ?
C52 O9 1.398(5) . ?
C53 C54 1.371(7) . ?
C53 H53 0.9300 . ?
C54 N8 1.380(6) . ?
C54 C55 1.416(7) . ?
C55 C56 1.381(6) . ?
C55 C66 1.538(7) . ?
C56 H56 0.9300 . ?
C57 C62 1.379(6) . ?
C57 O9 1.393(5) . ?
C57 C58 1.394(6) . ?
C58 C59 1.384(7) . ?
C58 H58 0.9300 . ?
C59 N7 1.383(6) . ?
C59 C60 1.398(7) . ?
C60 C61 1.389(6) . ?
C60 C63 1.511(6) . ?
C61 C62 1.376(6) . ?
C61 H61 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N8 1.457(7) . ?
C67 C68 1.517(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 O11 1.231(6) . ?
C69 N9 1.319(6) . ?
C69 H69 0.9300 . ?
C70 N9 1.450(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C64A N7 1.486(16) . ?
C64A C65A 1.50(4) . ?
C64A H64A 0.9700 . ?
C64A H64B 0.9700 . ?
C65A H65A 0.9600 . ?
C65A H65B 0.9600 . ?
C65A H65C 0.9600 . ?
C71A N9 1.51(3) . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
C64B C65B 1.49(4) . ?
C64B N7 1.54(2) . ?
C64B H64C 0.9700 . ?
C64B H64D 0.9700 . ?
C65B H65D 0.9600 . ?
C65B H65E 0.9600 . ?
C65B H65F 0.9600 . ?
C71B N9 1.477(14) . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
N1 N2 1.378(6) . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 N6 1.376(6) . ?
N7 H7A 0.8600 . ?
N8 H8 0.8600 . ?
O3 H3 0.8200 . ?
O7 H7 0.8200 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?

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
O8 Cd1 O11 92.60(15) . . ?
O8 Cd1 O1 137.90(15) . . ?
O11 Cd1 O1 94.66(15) . . ?
O8 Cd1 O1W 91.19(14) . . ?
O11 Cd1 O1W 174.11(17) . . ?
O1 Cd1 O1W 85.52(14) . . ?
O8 Cd1 O10 146.22(12) . . ?
O11 Cd1 O10 84.01(15) . . ?
O1 Cd1 O10 75.85(15) . . ?
O1W Cd1 O10 90.33(14) . . ?
O8 Cd1 N5 77.67(14) . . ?
O11 Cd1 N5 91.18(14) . . ?
O1 Cd1 N5 143.35(16) . . ?
O1W Cd1 N5 85.23(14) . . ?
O10 Cd1 N5 68.83(13) . . ?
O8 Cd1 O2 83.74(14) . . ?
O11 Cd1 O2 101.70(15) . . ?
O1 Cd1 O2 54.18(15) . . ?
O1W Cd1 O2 83.19(14) . . ?
O10 Cd1 O2 129.91(13) . . ?
N5 Cd1 O2 157.84(14) . . ?
O8 Cd1 C1 111.11(18) . . ?
O11 Cd1 C1 102.49(16) . . ?
O1 Cd1 C1 27.04(16) . . ?
O1W Cd1 C1 80.30(16) . . ?
O10 Cd1 C1 102.40(18) . . ?
N5 Cd1 C1 163.11(18) . . ?
O2 Cd1 C1 27.52(16) . . ?
O1 C1 O2 120.4(6) . . ?
O1 C1 C2 119.8(7) . . ?
O2 C1 C2 119.8(6) . . ?
O1 C1 Cd1 58.0(3) . . ?
O2 C1 Cd1 63.8(3) . . ?
C2 C1 Cd1 167.7(5) . . ?
C3 C2 C7 117.4(5) . . ?
C3 C2 C1 121.3(6) . . ?
C7 C2 C1 121.3(6) . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 H3C 118.9 . . ?
C4 C3 H3C 118.9 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 118.0(6) . . ?
C5 C6 C8 122.7(5) . . ?
C7 C6 C8 119.3(6) . . ?
O3 C7 C2 121.7(5) . . ?
O3 C7 C6 115.8(6) . . ?
C2 C7 C6 122.5(6) . . ?
N1 C8 C6 124.8(6) . . ?
N1 C8 H8C 117.6 . . ?
C6 C8 H8C 117.6 . . ?
O5 C9 N2 126.1(6) . . ?
O5 C9 C11 127.5(6) . . ?
N2 C9 C11 106.3(6) . . ?
C15 C10 C11 122.4(6) . . ?
C15 C10 C16 126.9(6) . . ?
C11 C10 C16 110.7(6) . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 C9 129.9(6) . . ?
C10 C11 C9 109.9(6) . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.7(7) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C14 116.8(6) . . ?
C10 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C24 C16 C10 113.7(5) . . ?
C24 C16 C20 109.8(4) . . ?
C10 C16 C20 111.0(5) . . ?
C24 C16 N2 112.2(5) . . ?
C10 C16 N2 99.4(4) . . ?
C20 C16 N2 110.4(4) . . ?
C22 C17 N3 122.9(5) . . ?
C22 C17 C18 119.1(5) . . ?
N3 C17 C18 117.9(5) . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 C30 121.3(5) . . ?
C17 C18 C30 121.1(5) . . ?
C18 C19 C20 123.5(5) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C21 C20 C19 117.2(5) . . ?
C21 C20 C16 122.0(5) . . ?
C19 C20 C16 120.8(5) . . ?
O4 C21 C20 123.5(5) . . ?
O4 C21 C22 115.2(4) . . ?
C20 C21 C22 121.3(5) . . ?
C17 C22 C21 121.2(5) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 O4 123.3(5) . . ?
C24 C23 C28 123.2(5) . . ?
O4 C23 C28 113.4(5) . . ?
C23 C24 C25 115.9(5) . . ?
C23 C24 C16 123.2(5) . . ?
C25 C24 C16 120.8(5) . . ?
C26 C25 C24 123.3(5) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 118.8(5) . . ?
C25 C26 C29 122.5(6) . . ?
C27 C26 C29 118.6(5) . . ?
N4 C27 C28 120.7(6) . . ?
N4 C27 C26 120.6(5) . . ?
C28 C27 C26 118.7(5) . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C30 H30A 109.5 . . ?
C18 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C18 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 111.7(4) . . ?
N3 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N3 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 110.1(6) . . ?
C34 C33 H33A 109.6 . . ?
N4 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
N4 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 O7 119.3(7) . . ?
O6 C35 C36 123.9(6) . . ?
O7 C35 C36 116.6(6) . . ?
C37 C36 C41 121.3(6) . . ?
C37 C36 C35 116.6(6) . . ?
C41 C36 C35 122.1(5) . . ?
C36 C37 C38 122.0(6) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 117.8(5) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C38 C39 C40 122.0(6) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 C42 114.2(6) . . ?
C41 C40 C42 125.9(5) . . ?
O8 C41 C40 123.8(5) . . ?
O8 C41 C36 119.2(6) . . ?
C40 C41 C36 116.9(5) . . ?
N5 C42 C40 127.2(5) . . ?
N5 C42 H42 116.4 . . ?
C40 C42 H42 116.4 . . ?
C51 C43 N6 112.3(4) . . ?
C51 C43 C44 112.1(4) . . ?
N6 C43 C44 99.4(4) . . ?
C51 C43 C62 110.3(4) . . ?
N6 C43 C62 111.3(4) . . ?
C44 C43 C62 111.0(4) . . ?
C45 C44 C49 119.9(6) . . ?
C45 C44 C43 128.7(5) . . ?
C49 C44 C43 111.4(5) . . ?
C44 C45 C46 118.7(6) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 121.4(6) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.8(6) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 119.3(6) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C44 121.0(6) . . ?
C48 C49 C50 129.5(6) . . ?
C44 C49 C50 109.4(5) . . ?
O10 C50 N6 123.8(6) . . ?
O10 C50 C49 130.6(5) . . ?
N6 C50 C49 105.5(5) . . ?
C52 C51 C56 114.9(5) . . ?
C52 C51 C43 123.3(5) . . ?
C56 C51 C43 121.7(5) . . ?
C51 C52 C53 123.9(5) . . ?
C51 C52 O9 122.3(5) . . ?
C53 C52 O9 113.6(5) . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 N8 122.8(6) . . ?
C53 C54 C55 118.9(5) . . ?
N8 C54 C55 118.3(6) . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 C66 119.5(5) . . ?
C54 C55 C66 121.2(5) . . ?
C55 C56 C51 122.9(5) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C62 C57 O9 123.1(5) . . ?
C62 C57 C58 122.1(5) . . ?
O9 C57 C58 114.8(4) . . ?
C59 C58 C57 120.1(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
N7 C59 C58 122.1(5) . . ?
N7 C59 C60 118.7(6) . . ?
C58 C59 C60 119.2(5) . . ?
C61 C60 C59 118.4(5) . . ?
C61 C60 C63 120.3(5) . . ?
C59 C60 C63 121.3(5) . . ?
C62 C61 C60 123.8(5) . . ?
C62 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
C61 C62 C57 116.5(5) . . ?
C61 C62 C43 121.9(4) . . ?
C57 C62 C43 121.6(5) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C55 C66 H66A 109.5 . . ?
C55 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C55 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 C68 114.6(7) . . ?
N8 C67 H67A 108.6 . . ?
C68 C67 H67A 108.6 . . ?
N8 C67 H67B 108.6 . . ?
C68 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O11 C69 N9 126.7(6) . . ?
O11 C69 H69 116.7 . . ?
N9 C69 H69 116.7 . . ?
N9 C70 H70A 109.5 . . ?
N9 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N9 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C64A C65A 109.9(15) . . ?
N7 C64A H64A 109.7 . . ?
C65A C64A H64A 109.7 . . ?
N7 C64A H64B 109.7 . . ?
C65A C64A H64B 109.7 . . ?
H64A C64A H64B 108.2 . . ?
N9 C71A H71A 109.5 . . ?
N9 C71A H71B 109.5 . . ?
N9 C71A H71C 109.5 . . ?
C65B C64B N7 103(2) . . ?
C65B C64B H64C 111.2 . . ?
N7 C64B H64C 111.2 . . ?
C65B C64B H64D 111.2 . . ?
N7 C64B H64D 111.2 . . ?
H64C C64B H64D 109.1 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
N9 C71B H71D 109.5 . . ?
N9 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
N9 C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C8 N1 N2 117.9(5) . . ?
C9 N2 N1 118.6(5) . . ?
C9 N2 C16 113.5(5) . . ?
N1 N2 C16 126.5(4) . . ?
C17 N3 C31 122.6(4) . . ?
C17 N3 H3A 118.7 . . ?
C31 N3 H3A 118.7 . . ?
C27 N4 C33 122.0(5) . . ?
C27 N4 H4A 119.0 . . ?
C33 N4 H4A 119.0 . . ?
C42 N5 N6 118.9(5) . . ?
C42 N5 Cd1 128.4(4) . . ?
N6 N5 Cd1 112.5(3) . . ?
N5 N6 C50 118.0(5) . . ?
N5 N6 C43 127.8(4) . . ?
C50 N6 C43 114.2(5) . . ?
C59 N7 C64A 127.6(9) . . ?
C59 N7 C64B 111.6(10) . . ?
C64A N7 C64B 26.8(5) . . ?
C59 N7 H7A 116.2 . . ?
C64A N7 H7A 116.2 . . ?
C64B N7 H7A 126.4 . . ?
C54 N8 C67 122.9(5) . . ?
C54 N8 H8 118.5 . . ?
C67 N8 H8 118.5 . . ?
C69 N9 C70 125.4(6) . . ?
C69 N9 C71B 117.8(8) . . ?
C70 N9 C71B 116.1(7) . . ?
C69 N9 C71A 116.5(13) . . ?
C70 N9 C71A 113.0(12) . . ?
C71B N9 C71A 33.5(10) . . ?
C1 O1 Cd1 95.0(4) . . ?
C1 O2 Cd1 88.7(4) . . ?
C7 O3 H3 109.5 . . ?
C21 O4 C23 117.8(4) . . ?
C35 O7 H7 109.5 . . ?
C41 O8 Cd1 136.8(4) . . ?
C57 O9 C52 117.6(4) . . ?
C50 O10 Cd1 116.1(4) . . ?
C69 O11 Cd1 127.3(4) . . ?
Cd1 O1W H1WA 109.1 . . ?
Cd1 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 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
O8 Cd1 C1 O1 173.3(4) . . . . ?
O11 Cd1 C1 O1 75.5(4) . . . . ?
O1W Cd1 C1 O1 -99.2(4) . . . . ?
O10 Cd1 C1 O1 -11.1(4) . . . . ?
N5 Cd1 C1 O1 -67.8(7) . . . . ?
O2 Cd1 C1 O1 166.9(7) . . . . ?
O8 Cd1 C1 O2 6.4(4) . . . . ?
O11 Cd1 C1 O2 -91.4(4) . . . . ?
O1 Cd1 C1 O2 -166.9(7) . . . . ?
O1W Cd1 C1 O2 93.9(4) . . . . ?
O10 Cd1 C1 O2 -177.9(3) . . . . ?
N5 Cd1 C1 O2 125.3(6) . . . . ?
O8 Cd1 C1 C2 -104(2) . . . . ?
O11 Cd1 C1 C2 159(2) . . . . ?
O1 Cd1 C1 C2 83(2) . . . . ?
O1W Cd1 C1 C2 -16(2) . . . . ?
O10 Cd1 C1 C2 72(2) . . . . ?
N5 Cd1 C1 C2 15(3) . . . . ?
O2 Cd1 C1 C2 -110(2) . . . . ?
O1 C1 C2 C3 0.5(10) . . . . ?
O2 C1 C2 C3 -179.1(6) . . . . ?
Cd1 C1 C2 C3 -75(2) . . . . ?
O1 C1 C2 C7 -178.6(6) . . . . ?
O2 C1 C2 C7 1.9(9) . . . . ?
Cd1 C1 C2 C7 106(2) . . . . ?
C7 C2 C3 C4 -0.7(9) . . . . ?
C1 C2 C3 C4 -179.8(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
C4 C5 C6 C8 178.4(6) . . . . ?
C3 C2 C7 O3 179.7(5) . . . . ?
C1 C2 C7 O3 -1.2(9) . . . . ?
C3 C2 C7 C6 0.1(9) . . . . ?
C1 C2 C7 C6 179.2(5) . . . . ?
C5 C6 C7 O3 -179.4(5) . . . . ?
C8 C6 C7 O3 2.1(8) . . . . ?
C5 C6 C7 C2 0.2(9) . . . . ?
C8 C6 C7 C2 -178.2(5) . . . . ?
C5 C6 C8 N1 -6.7(9) . . . . ?
C7 C6 C8 N1 171.7(5) . . . . ?
C15 C10 C11 C12 0.5(9) . . . . ?
C16 C10 C11 C12 -179.4(5) . . . . ?
C15 C10 C11 C9 -179.3(5) . . . . ?
C16 C10 C11 C9 0.8(6) . . . . ?
O5 C9 C11 C12 3.4(11) . . . . ?
N2 C9 C11 C12 -178.0(6) . . . . ?
O5 C9 C11 C10 -176.8(5) . . . . ?
N2 C9 C11 C10 1.8(6) . . . . ?
C10 C11 C12 C13 0.5(9) . . . . ?
C9 C11 C12 C13 -179.8(6) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
C11 C10 C15 C14 -0.8(9) . . . . ?
C16 C10 C15 C14 179.2(5) . . . . ?
C13 C14 C15 C10 0.0(9) . . . . ?
C15 C10 C16 C24 58.0(8) . . . . ?
C11 C10 C16 C24 -122.1(5) . . . . ?
C15 C10 C16 C20 -66.4(7) . . . . ?
C11 C10 C16 C20 113.5(5) . . . . ?
C15 C10 C16 N2 177.4(5) . . . . ?
C11 C10 C16 N2 -2.7(5) . . . . ?
C22 C17 C18 C19 2.5(10) . . . . ?
N3 C17 C18 C19 178.7(5) . . . . ?
C22 C17 C18 C30 -176.0(6) . . . . ?
N3 C17 C18 C30 0.2(10) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C30 C18 C19 C20 177.8(6) . . . . ?
C18 C19 C20 C21 -1.9(10) . . . . ?
C18 C19 C20 C16 178.3(6) . . . . ?
C24 C16 C20 C21 -5.0(8) . . . . ?
C10 C16 C20 C21 121.6(6) . . . . ?
N2 C16 C20 C21 -129.2(6) . . . . ?
C24 C16 C20 C19 174.8(6) . . . . ?
C10 C16 C20 C19 -58.6(7) . . . . ?
N2 C16 C20 C19 50.6(8) . . . . ?
C19 C20 C21 O4 -178.0(6) . . . . ?
C16 C20 C21 O4 1.8(10) . . . . ?
C19 C20 C21 C22 3.0(10) . . . . ?
C16 C20 C21 C22 -177.2(5) . . . . ?
N3 C17 C22 C21 -177.5(6) . . . . ?
C18 C17 C22 C21 -1.5(10) . . . . ?
O4 C21 C22 C17 179.6(6) . . . . ?
C20 C21 C22 C17 -1.3(10) . . . . ?
O4 C23 C24 C25 179.9(5) . . . . ?
C28 C23 C24 C25 1.2(10) . . . . ?
O4 C23 C24 C16 -4.1(10) . . . . ?
C28 C23 C24 C16 177.2(6) . . . . ?
C10 C16 C24 C23 -118.9(7) . . . . ?
C20 C16 C24 C23 6.1(9) . . . . ?
N2 C16 C24 C23 129.3(6) . . . . ?
C10 C16 C24 C25 56.9(7) . . . . ?
C20 C16 C24 C25 -178.1(5) . . . . ?
N2 C16 C24 C25 -54.9(7) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C16 C24 C25 C26 -177.6(6) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C24 C25 C26 C29 178.7(6) . . . . ?
C25 C26 C27 N4 179.5(6) . . . . ?
C29 C26 C27 N4 1.2(10) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C29 C26 C27 C28 -177.5(6) . . . . ?
N4 C27 C28 C23 -179.7(7) . . . . ?
C26 C27 C28 C23 -0.9(10) . . . . ?
C24 C23 C28 C27 -0.1(11) . . . . ?
O4 C23 C28 C27 -178.9(6) . . . . ?
O6 C35 C36 C37 -5.0(9) . . . . ?
O7 C35 C36 C37 -179.6(5) . . . . ?
O6 C35 C36 C41 174.9(6) . . . . ?
O7 C35 C36 C41 0.3(9) . . . . ?
C41 C36 C37 C38 -1.2(9) . . . . ?
C35 C36 C37 C38 178.7(6) . . . . ?
C36 C37 C38 C39 0.6(10) . . . . ?
C37 C38 C39 C40 0.5(10) . . . . ?
C38 C39 C40 C41 -1.1(9) . . . . ?
C38 C39 C40 C42 -179.9(5) . . . . ?
C39 C40 C41 O8 178.6(5) . . . . ?
C42 C40 C41 O8 -2.8(9) . . . . ?
C39 C40 C41 C36 0.6(8) . . . . ?
C42 C40 C41 C36 179.2(5) . . . . ?
C37 C36 C41 O8 -177.6(5) . . . . ?
C35 C36 C41 O8 2.6(8) . . . . ?
C37 C36 C41 C40 0.5(8) . . . . ?
C35 C36 C41 C40 -179.3(5) . . . . ?
C39 C40 C42 N5 -176.6(5) . . . . ?
C41 C40 C42 N5 4.6(9) . . . . ?
C51 C43 C44 C45 64.9(7) . . . . ?
N6 C43 C44 C45 -176.2(5) . . . . ?
C62 C43 C44 C45 -58.9(7) . . . . ?
C51 C43 C44 C49 -117.9(5) . . . . ?
N6 C43 C44 C49 1.0(5) . . . . ?
C62 C43 C44 C49 118.2(5) . . . . ?
C49 C44 C45 C46 0.9(8) . . . . ?
C43 C44 C45 C46 177.8(5) . . . . ?
C44 C45 C46 C47 0.9(8) . . . . ?
C45 C46 C47 C48 -2.2(9) . . . . ?
C46 C47 C48 C49 1.8(9) . . . . ?
C47 C48 C49 C44 0.0(8) . . . . ?
C47 C48 C49 C50 -176.0(5) . . . . ?
C45 C44 C49 C48 -1.3(8) . . . . ?
C43 C44 C49 C48 -178.7(4) . . . . ?
C45 C44 C49 C50 175.4(5) . . . . ?
C43 C44 C49 C50 -2.0(6) . . . . ?
C48 C49 C50 O10 -5.0(10) . . . . ?
C44 C49 C50 O10 178.6(6) . . . . ?
C48 C49 C50 N6 178.6(5) . . . . ?
C44 C49 C50 N6 2.2(6) . . . . ?
N6 C43 C51 C52 133.3(5) . . . . ?
C44 C43 C51 C52 -115.7(6) . . . . ?
C62 C43 C51 C52 8.5(8) . . . . ?
N6 C43 C51 C56 -44.5(7) . . . . ?
C44 C43 C51 C56 66.4(7) . . . . ?
C62 C43 C51 C56 -169.3(5) . . . . ?
C56 C51 C52 C53 -3.2(9) . . . . ?
C43 C51 C52 C53 178.8(5) . . . . ?
C56 C51 C52 O9 -179.7(5) . . . . ?
C43 C51 C52 O9 2.3(9) . . . . ?
C51 C52 C53 C54 3.0(10) . . . . ?
O9 C52 C53 C54 179.8(6) . . . . ?
C52 C53 C54 N8 177.9(6) . . . . ?
C52 C53 C54 C55 -1.4(10) . . . . ?
C53 C54 C55 C56 0.2(11) . . . . ?
N8 C54 C55 C56 -179.1(6) . . . . ?
C53 C54 C55 C66 179.8(6) . . . . ?
N8 C54 C55 C66 0.5(11) . . . . ?
C54 C55 C56 C51 -0.6(10) . . . . ?
C66 C55 C56 C51 179.9(6) . . . . ?
C52 C51 C56 C55 2.0(9) . . . . ?
C43 C51 C56 C55 180.0(6) . . . . ?
C62 C57 C58 C59 -1.4(9) . . . . ?
O9 C57 C58 C59 -179.8(5) . . . . ?
C57 C58 C59 N7 179.9(6) . . . . ?
C57 C58 C59 C60 0.5(10) . . . . ?
N7 C59 C60 C61 -179.7(6) . . . . ?
C58 C59 C60 C61 -0.3(10) . . . . ?
N7 C59 C60 C63 -0.6(10) . . . . ?
C58 C59 C60 C63 178.8(6) . . . . ?
C59 C60 C61 C62 0.8(10) . . . . ?
C63 C60 C61 C62 -178.2(6) . . . . ?
C60 C61 C62 C57 -1.6(9) . . . . ?
C60 C61 C62 C43 176.7(5) . . . . ?
O9 C57 C62 C61 -179.8(5) . . . . ?
C58 C57 C62 C61 1.8(9) . . . . ?
O9 C57 C62 C43 1.8(9) . . . . ?
C58 C57 C62 C43 -176.5(5) . . . . ?
C51 C43 C62 C61 171.3(5) . . . . ?
N6 C43 C62 C61 45.9(7) . . . . ?
C44 C43 C62 C61 -63.8(7) . . . . ?
C51 C43 C62 C57 -10.5(7) . . . . ?
N6 C43 C62 C57 -135.9(5) . . . . ?
C44 C43 C62 C57 114.4(6) . . . . ?
C6 C8 N1 N2 -177.2(5) . . . . ?
O5 C9 N2 N1 7.6(8) . . . . ?
C11 C9 N2 N1 -171.1(4) . . . . ?
O5 C9 N2 C16 174.9(5) . . . . ?
C11 C9 N2 C16 -3.7(6) . . . . ?
C8 N1 N2 C9 -178.5(5) . . . . ?
C8 N1 N2 C16 15.9(7) . . . . ?
C24 C16 N2 C9 124.5(5) . . . . ?
C10 C16 N2 C9 4.0(5) . . . . ?
C20 C16 N2 C9 -112.7(5) . . . . ?
C24 C16 N2 N1 -69.3(6) . . . . ?
C10 C16 N2 N1 170.2(4) . . . . ?
C20 C16 N2 N1 53.5(7) . . . . ?
C22 C17 N3 C31 -3.9(10) . . . . ?
C18 C17 N3 C31 -180.0(6) . . . . ?
C32 C31 N3 C17 177.1(5) . . . . ?
C28 C27 N4 C33 18.1(11) . . . . ?
C26 C27 N4 C33 -160.6(7) . . . . ?
C34 C33 N4 C27 163.7(7) . . . . ?
C40 C42 N5 N6 -179.6(5) . . . . ?
C40 C42 N5 Cd1 -6.2(8) . . . . ?
O8 Cd1 N5 C42 4.5(4) . . . . ?
O11 Cd1 N5 C42 96.9(4) . . . . ?
O1 Cd1 N5 C42 -163.7(4) . . . . ?
O1W Cd1 N5 C42 -87.8(4) . . . . ?
O10 Cd1 N5 C42 180.0(5) . . . . ?
O2 Cd1 N5 C42 -29.2(7) . . . . ?
C1 Cd1 N5 C42 -118.9(7) . . . . ?
O8 Cd1 N5 N6 178.2(3) . . . . ?
O11 Cd1 N5 N6 -89.4(3) . . . . ?
O1 Cd1 N5 N6 10.0(4) . . . . ?
O1W Cd1 N5 N6 85.9(3) . . . . ?
O10 Cd1 N5 N6 -6.3(3) . . . . ?
O2 Cd1 N5 N6 144.6(4) . . . . ?
C1 Cd1 N5 N6 54.9(7) . . . . ?
C42 N5 N6 C50 179.5(4) . . . . ?
Cd1 N5 N6 C50 5.1(5) . . . . ?
C42 N5 N6 C43 0.2(7) . . . . ?
Cd1 N5 N6 C43 -174.2(4) . . . . ?
O10 C50 N6 N5 2.3(8) . . . . ?
C49 C50 N6 N5 179.0(4) . . . . ?
O10 C50 N6 C43 -178.3(5) . . . . ?
C49 C50 N6 C43 -1.6(6) . . . . ?
C51 C43 N6 N5 -61.4(6) . . . . ?
C44 C43 N6 N5 179.8(4) . . . . ?
C62 C43 N6 N5 62.8(6) . . . . ?
C51 C43 N6 C50 119.2(5) . . . . ?
C44 C43 N6 C50 0.5(5) . . . . ?
C62 C43 N6 C50 -116.5(5) . . . . ?
C58 C59 N7 C64A 20.3(15) . . . . ?
C60 C59 N7 C64A -160.3(12) . . . . ?
C58 C59 N7 C64B -4.7(14) . . . . ?
C60 C59 N7 C64B 174.7(12) . . . . ?
C65A C64A N7 C59 -94.6(19) . . . . ?
C65A C64A N7 C64B -34(3) . . . . ?
C65B C64B N7 C59 -174.9(18) . . . . ?
C65B C64B N7 C64A 53(3) . . . . ?
C53 C54 N8 C67 5.9(12) . . . . ?
C55 C54 N8 C67 -174.8(8) . . . . ?
C68 C67 N8 C54 76.7(10) . . . . ?
O11 C69 N9 C70 -178.9(8) . . . . ?
O11 C69 N9 C71B 12(2) . . . . ?
O11 C69 N9 C71A -26(2) . . . . ?
O2 C1 O1 Cd1 13.7(7) . . . . ?
C2 C1 O1 Cd1 -165.9(5) . . . . ?
O8 Cd1 O1 C1 -9.4(5) . . . . ?
O11 Cd1 O1 C1 -108.5(4) . . . . ?
O1W Cd1 O1 C1 77.4(4) . . . . ?
O10 Cd1 O1 C1 168.9(4) . . . . ?
N5 Cd1 O1 C1 153.2(4) . . . . ?
O2 Cd1 O1 C1 -7.4(4) . . . . ?
O1 C1 O2 Cd1 -12.9(7) . . . . ?
C2 C1 O2 Cd1 166.7(5) . . . . ?
O8 Cd1 O2 C1 -174.0(4) . . . . ?
O11 Cd1 O2 C1 94.6(4) . . . . ?
O1 Cd1 O2 C1 7.3(4) . . . . ?
O1W Cd1 O2 C1 -82.1(4) . . . . ?
O10 Cd1 O2 C1 2.6(4) . . . . ?
N5 Cd1 O2 C1 -141.0(4) . . . . ?
C20 C21 O4 C23 1.0(9) . . . . ?
C22 C21 O4 C23 -179.9(5) . . . . ?
C24 C23 O4 C21 0.1(9) . . . . ?
C28 C23 O4 C21 178.9(6) . . . . ?
C40 C41 O8 Cd1 3.4(8) . . . . ?
C36 C41 O8 Cd1 -178.7(3) . . . . ?
O11 Cd1 O8 C41 -94.0(5) . . . . ?
O1 Cd1 O8 C41 166.1(4) . . . . ?
O1W Cd1 O8 C41 81.5(5) . . . . ?
O10 Cd1 O8 C41 -10.9(6) . . . . ?
N5 Cd1 O8 C41 -3.3(5) . . . . ?
O2 Cd1 O8 C41 164.5(5) . . . . ?
C1 Cd1 O8 C41 161.6(5) . . . . ?
C62 C57 O9 C52 9.8(8) . . . . ?
C58 C57 O9 C52 -171.7(5) . . . . ?
C51 C52 O9 C57 -12.0(8) . . . . ?
C53 C52 O9 C57 171.2(5) . . . . ?
N6 C50 O10 Cd1 -8.6(7) . . . . ?
C49 C50 O10 Cd1 175.6(5) . . . . ?
O8 Cd1 O10 C50 15.7(5) . . . . ?
O11 Cd1 O10 C50 101.4(4) . . . . ?
O1 Cd1 O10 C50 -162.3(4) . . . . ?
O1W Cd1 O10 C50 -77.0(4) . . . . ?
N5 Cd1 O10 C50 7.8(4) . . . . ?
O2 Cd1 O10 C50 -158.4(4) . . . . ?
C1 Cd1 O10 C50 -157.1(4) . . . . ?
N9 C69 O11 Cd1 -172.4(5) . . . . ?
O8 Cd1 O11 C69 -131.5(6) . . . . ?
O1 Cd1 O11 C69 7.0(6) . . . . ?
O1W Cd1 O11 C69 98.5(15) . . . . ?
O10 Cd1 O11 C69 82.2(6) . . . . ?
N5 Cd1 O11 C69 150.8(6) . . . . ?
O2 Cd1 O11 C69 -47.4(6) . . . . ?
C1 Cd1 O11 C69 -19.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.070


# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.329 0.559 0.232 97 29 ' '
2 0.671 0.441 0.768 97 30 ' '
3 0.473 -0.015 0.801 11 2 ' '
4 0.527 0.015 0.199 11 2 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 966284'
