# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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
#  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         'C27 H24 Cd N4 O4'
_chemical_formula_sum            'C27 H24 Cd N4 O4'
_chemical_formula_weight         580.90

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           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
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                   12.761(3)
_cell_length_b                   14.961(3)
_cell_length_c                   17.532(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.259(19)
_cell_angle_gamma                90.00
_cell_volume                     2477.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_T_max  0.8228
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21074
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.05
_reflns_number_total             5833
_reflns_number_gt                5242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1000P)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         5833
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.05458(2) -0.056066(14) 0.277556(17) 0.03197(11) Uani 1 1 d . . .
O1 O 0.8236(3) -0.0814(2) 0.12825(19) 0.0514(7) Uani 1 1 d . . .
O2 O 0.8876(2) -0.15183(16) 0.26437(17) 0.0424(5) Uani 1 1 d . . .
O3 O 0.2643(3) -0.40025(19) -0.0676(2) 0.0569(7) Uani 1 1 d . . .
O4 O 0.1670(3) -0.29756(18) -0.1875(2) 0.0493(6) Uani 1 1 d . . .
N1 N 1.0418(3) 0.05609(16) 0.3601(2) 0.0376(6) Uani 1 1 d . . .
N2 N 1.1207(3) 0.12593(18) 0.5025(2) 0.0380(6) Uani 1 1 d . . .
N3 N 1.1224(3) 0.40492(19) 0.5963(2) 0.0398(6) Uani 1 1 d . . .
N4 N 1.1157(3) 0.49796(18) 0.6915(2) 0.0371(6) Uani 1 1 d . . .
C1 C 0.8907(4) 0.1244(3) 0.4652(3) 0.0481(8) Uani 1 1 d . . .
H1 H 0.9247 0.1509 0.5262 0.058 Uiso 1 1 calc R . .
C2 C 0.7509(4) 0.0984(3) 0.3894(3) 0.0542(10) Uani 1 1 d . . .
H2 H 0.6893 0.1069 0.3999 0.065 Uiso 1 1 calc R . .
C3 C 0.6995(4) 0.0596(2) 0.2969(4) 0.0531(10) Uani 1 1 d . . .
H3 H 0.6040 0.0449 0.2468 0.064 Uiso 1 1 calc R . .
C4 C 0.7862(4) 0.0427(2) 0.2787(3) 0.0461(9) Uani 1 1 d . . .
H4 H 0.7518 0.0162 0.2176 0.055 Uiso 1 1 calc R . .
C5 C 0.9290(4) 0.0669(2) 0.3555(3) 0.0359(7) Uani 1 1 d . . .
C6 C 0.9774(4) 0.1087(2) 0.4451(3) 0.0372(7) Uani 1 1 d . . .
C7 C 1.1534(4) 0.0924(2) 0.4486(3) 0.0378(7) Uani 1 1 d . . .
C8 C 1.2974(4) 0.0975(3) 0.4868(3) 0.0556(10) Uani 1 1 d . . .
H8A H 1.2964 0.0753 0.4349 0.083 Uiso 1 1 calc R . .
H8B H 1.3607 0.0620 0.5481 0.083 Uiso 1 1 calc R . .
H8C H 1.3288 0.1585 0.5022 0.083 Uiso 1 1 calc R . .
C9 C 1.2173(4) 0.1718(2) 0.6018(3) 0.0443(8) Uani 1 1 d . . .
H9A H 1.3092 0.1429 0.6444 0.053 Uiso 1 1 calc R . .
H9B H 1.1820 0.1656 0.6362 0.053 Uiso 1 1 calc R . .
C10 C 1.2353(4) 0.2706(2) 0.5927(3) 0.0475(8) Uani 1 1 d . . .
H10A H 1.2680 0.2766 0.5565 0.057 Uiso 1 1 calc R . .
H10B H 1.3083 0.2948 0.6614 0.057 Uiso 1 1 calc R . .
C11 C 1.0715(4) 0.4204(2) 0.6426(3) 0.0373(7) Uani 1 1 d . . .
C12 C 0.9777(4) 0.3576(3) 0.6387(3) 0.0524(9) Uani 1 1 d . . .
H12A H 0.9460 0.3852 0.6695 0.079 Uiso 1 1 calc R . .
H12B H 1.0292 0.3040 0.6758 0.079 Uiso 1 1 calc R . .
H12C H 0.8974 0.3429 0.5682 0.079 Uiso 1 1 calc R . .
C13 C 1.2008(4) 0.5364(2) 0.6764(3) 0.0367(7) Uani 1 1 d . . .
C14 C 1.2044(4) 0.4777(2) 0.6157(2) 0.0389(7) Uani 1 1 d . . .
C15 C 1.2776(4) 0.4977(3) 0.5847(3) 0.0528(9) Uani 1 1 d . . .
H15 H 1.2795 0.4584 0.5446 0.063 Uiso 1 1 calc R . .
C16 C 1.3468(5) 0.5782(3) 0.6164(3) 0.0580(10) Uani 1 1 d . . .
H16 H 1.3968 0.5938 0.5971 0.070 Uiso 1 1 calc R . .
C17 C 1.3444(5) 0.6372(3) 0.6765(3) 0.0568(10) Uani 1 1 d . . .
H17 H 1.3932 0.6910 0.6970 0.068 Uiso 1 1 calc R . .
C18 C 1.2705(4) 0.6171(2) 0.7065(3) 0.0481(8) Uani 1 1 d . . .
H18 H 1.2681 0.6570 0.7460 0.058 Uiso 1 1 calc R . .
C19 C 1.1006(4) 0.3263(3) 0.5366(3) 0.0549(10) Uani 1 1 d . . .
H19A H 1.0681 0.3460 0.4710 0.066 Uiso 1 1 calc R . .
H19B H 1.0271 0.2890 0.5227 0.066 Uiso 1 1 calc R . .
C20 C 0.2661(3) -0.3252(2) -0.0992(3) 0.0393(7) Uani 1 1 d . . .
C21 C 0.7998(3) -0.1360(2) 0.1706(2) 0.0372(7) Uani 1 1 d . . .
C22 C 0.5103(4) -0.2998(2) 0.0749(3) 0.0440(8) Uani 1 1 d . . .
H22 H 0.4987 -0.3506 0.0991 0.053 Uiso 1 1 calc R . .
C23 C 0.4003(3) -0.2707(2) -0.0254(3) 0.0374(7) Uani 1 1 d . . .
C24 C 0.6358(3) -0.2538(2) 0.1382(2) 0.0417(7) Uani 1 1 d . . .
H24 H 0.7078 -0.2726 0.2058 0.050 Uiso 1 1 calc R . .
C25 C 0.6567(3) -0.1795(2) 0.1024(2) 0.0370(7) Uani 1 1 d . . .
C26 C 0.5470(4) -0.1501(3) 0.0034(3) 0.0489(9) Uani 1 1 d . . .
H26 H 0.5591 -0.0997 -0.0210 0.059 Uiso 1 1 calc R . .
C27 C 0.4179(4) -0.1954(2) -0.0607(3) 0.0471(8) Uani 1 1 d . . .
H27 H 0.3440 -0.1747 -0.1272 0.056 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.278(3) 4_656 ?
Cd1 N4 2.287(3) 4_565 ?
Cd1 N1 2.292(3) . ?
Cd1 O1 2.304(3) . ?
Cd1 O2 2.446(2) . ?
Cd1 O4 2.459(3) 4_656 ?
Cd1 C20 2.695(3) 4_656 ?
O1 C21 1.271(4) . ?
O2 C21 1.239(4) . ?
O3 C20 1.259(4) . ?
O3 Cd1 2.277(3) 4_455 ?
O4 C20 1.238(4) . ?
O4 Cd1 2.459(3) 4_455 ?
N1 C7 1.326(4) . ?
N1 C5 1.395(4) . ?
N2 C7 1.358(4) . ?
N2 C6 1.396(4) . ?
N2 C9 1.461(4) . ?
N3 C11 1.356(4) . ?
N3 C14 1.385(5) . ?
N3 C19 1.472(4) . ?
N4 C11 1.322(4) . ?
N4 C13 1.401(4) . ?
N4 Cd1 2.287(3) 4_566 ?
C1 C2 1.382(5) . ?
C1 C6 1.389(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.401(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(5) . ?
C7 C8 1.476(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.520(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C19 1.531(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.487(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.377(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.393(5) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C23 1.514(4) . ?
C20 Cd1 2.695(3) 4_455 ?
C21 C25 1.501(4) . ?
C22 C24 1.372(5) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9300 . ?
C23 C27 1.375(5) . ?
C24 C25 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(5) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
O3 Cd1 N4 104.30(11) 4_656 4_565 ?
O3 Cd1 N1 89.02(11) 4_656 . ?
N4 Cd1 N1 109.83(9) 4_565 . ?
O3 Cd1 O1 152.52(11) 4_656 . ?
N4 Cd1 O1 93.24(10) 4_565 . ?
N1 Cd1 O1 104.94(11) . . ?
O3 Cd1 O2 101.24(10) 4_656 . ?
N4 Cd1 O2 145.35(9) 4_565 . ?
N1 Cd1 O2 93.51(9) . . ?
O1 Cd1 O2 55.16(8) . . ?
O3 Cd1 O4 55.00(9) 4_656 4_656 ?
N4 Cd1 O4 95.87(9) 4_565 4_656 ?
N1 Cd1 O4 140.52(10) . 4_656 ?
O1 Cd1 O4 102.89(10) . 4_656 ?
O2 Cd1 O4 80.03(8) . 4_656 ?
O3 Cd1 C20 27.75(10) 4_656 4_656 ?
N4 Cd1 C20 100.21(10) 4_565 4_656 ?
N1 Cd1 C20 115.76(11) . 4_656 ?
O1 Cd1 C20 128.97(11) . 4_656 ?
O2 Cd1 C20 91.65(9) . 4_656 ?
O4 Cd1 C20 27.30(9) 4_656 4_656 ?
C21 O1 Cd1 93.9(2) . . ?
C21 O2 Cd1 88.09(19) . . ?
C20 O3 Cd1 94.9(2) . 4_455 ?
C20 O4 Cd1 87.0(2) . 4_455 ?
C7 N1 C5 105.9(3) . . ?
C7 N1 Cd1 124.2(2) . . ?
C5 N1 Cd1 123.8(2) . . ?
C7 N2 C6 107.3(3) . . ?
C7 N2 C9 126.4(3) . . ?
C6 N2 C9 126.3(3) . . ?
C11 N3 C14 107.8(3) . . ?
C11 N3 C19 128.6(3) . . ?
C14 N3 C19 123.6(3) . . ?
C11 N4 C13 106.6(3) . . ?
C11 N4 Cd1 125.1(2) . 4_566 ?
C13 N4 Cd1 128.3(2) . 4_566 ?
C2 C1 C6 116.2(3) . . ?
C2 C1 H1 121.9 . . ?
C6 C1 H1 121.9 . . ?
C1 C2 C3 121.8(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 N1 109.2(3) . . ?
C6 C5 C4 120.2(3) . . ?
N1 C5 C4 130.5(3) . . ?
C1 C6 C5 122.6(3) . . ?
C1 C6 N2 131.9(3) . . ?
C5 C6 N2 105.6(3) . . ?
N1 C7 N2 112.0(3) . . ?
N1 C7 C8 125.5(3) . . ?
N2 C7 C8 122.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 113.4(3) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C19 114.4(3) . . ?
C9 C10 H10A 108.7 . . ?
C19 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C19 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N4 C11 N3 111.7(3) . . ?
N4 C11 C12 124.3(3) . . ?
N3 C11 C12 124.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 N4 132.0(3) . . ?
C18 C13 C14 119.8(3) . . ?
N4 C13 C14 108.1(3) . . ?
N3 C14 C15 131.9(3) . . ?
N3 C14 C13 105.8(3) . . ?
C15 C14 C13 122.2(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C15 C16 C17 121.9(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C13 C18 C17 118.2(3) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N3 C19 C10 112.6(3) . . ?
N3 C19 H19A 109.1 . . ?
C10 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C10 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O4 C20 O3 122.9(3) . . ?
O4 C20 C23 120.4(3) . . ?
O3 C20 C23 116.7(3) . . ?
O4 C20 Cd1 65.67(19) . 4_455 ?
O3 C20 Cd1 57.35(17) . 4_455 ?
C23 C20 Cd1 170.9(2) . 4_455 ?
O2 C21 O1 122.7(3) . . ?
O2 C21 C25 120.3(3) . . ?
O1 C21 C25 117.0(3) . . ?
C24 C22 C23 120.2(3) . . ?
C24 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C27 C23 C22 119.6(3) . . ?
C27 C23 C20 119.3(3) . . ?
C22 C23 C20 120.8(3) . . ?
C22 C24 C25 120.7(3) . . ?
C22 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 C21 121.8(3) . . ?
C24 C25 C21 119.2(3) . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C23 C27 C26 119.8(3) . . ?
C23 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?

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
O3 Cd1 O1 C21 32.0(3) 4_656 . . . ?
N4 Cd1 O1 C21 162.2(2) 4_565 . . . ?
N1 Cd1 O1 C21 -86.3(2) . . . . ?
O2 Cd1 O1 C21 -2.53(19) . . . . ?
O4 Cd1 O1 C21 65.4(2) 4_656 . . . ?
C20 Cd1 O1 C21 56.3(3) 4_656 . . . ?
O3 Cd1 O2 C21 -161.93(19) 4_656 . . . ?
N4 Cd1 O2 C21 -25.0(3) 4_565 . . . ?
N1 Cd1 O2 C21 108.4(2) . . . . ?
O1 Cd1 O2 C21 2.6(2) . . . . ?
O4 Cd1 O2 C21 -110.9(2) 4_656 . . . ?
C20 Cd1 O2 C21 -135.7(2) 4_656 . . . ?
O3 Cd1 N1 C7 25.9(3) 4_656 . . . ?
N4 Cd1 N1 C7 -79.0(3) 4_565 . . . ?
O1 Cd1 N1 C7 -178.1(3) . . . . ?
O2 Cd1 N1 C7 127.1(3) . . . . ?
O4 Cd1 N1 C7 48.5(3) 4_656 . . . ?
C20 Cd1 N1 C7 33.5(3) 4_656 . . . ?
O3 Cd1 N1 C5 -122.9(3) 4_656 . . . ?
N4 Cd1 N1 C5 132.3(2) 4_565 . . . ?
O1 Cd1 N1 C5 33.2(3) . . . . ?
O2 Cd1 N1 C5 -21.7(3) . . . . ?
O4 Cd1 N1 C5 -100.2(3) 4_656 . . . ?
C20 Cd1 N1 C5 -115.2(3) 4_656 . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C7 N1 C5 C6 -1.5(3) . . . . ?
Cd1 N1 C5 C6 152.0(2) . . . . ?
C7 N1 C5 C4 178.7(3) . . . . ?
Cd1 N1 C5 C4 -27.8(5) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C3 C4 C5 N1 178.1(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C1 C6 N2 179.8(4) . . . . ?
N1 C5 C6 C1 -176.7(3) . . . . ?
C4 C5 C6 C1 3.2(5) . . . . ?
N1 C5 C6 N2 2.1(3) . . . . ?
C4 C5 C6 N2 -178.0(3) . . . . ?
C7 N2 C6 C1 176.7(4) . . . . ?
C9 N2 C6 C1 -3.5(6) . . . . ?
C7 N2 C6 C5 -1.9(3) . . . . ?
C9 N2 C6 C5 178.0(3) . . . . ?
C5 N1 C7 N2 0.3(4) . . . . ?
Cd1 N1 C7 N2 -153.1(2) . . . . ?
C5 N1 C7 C8 -179.5(3) . . . . ?
Cd1 N1 C7 C8 27.1(5) . . . . ?
C6 N2 C7 N1 1.0(4) . . . . ?
C9 N2 C7 N1 -178.8(3) . . . . ?
C6 N2 C7 C8 -179.2(3) . . . . ?
C9 N2 C7 C8 1.0(5) . . . . ?
C7 N2 C9 C10 83.1(4) . . . . ?
C6 N2 C9 C10 -96.7(4) . . . . ?
N2 C9 C10 C19 64.7(4) . . . . ?
C13 N4 C11 N3 0.2(4) . . . . ?
Cd1 N4 C11 N3 178.3(2) 4_566 . . . ?
C13 N4 C11 C12 -179.9(3) . . . . ?
Cd1 N4 C11 C12 -1.8(5) 4_566 . . . ?
C14 N3 C11 N4 -0.6(4) . . . . ?
C19 N3 C11 N4 178.7(3) . . . . ?
C14 N3 C11 C12 179.6(3) . . . . ?
C19 N3 C11 C12 -1.2(5) . . . . ?
C11 N4 C13 C18 177.7(4) . . . . ?
Cd1 N4 C13 C18 -0.3(6) 4_566 . . . ?
C11 N4 C13 C14 0.2(4) . . . . ?
Cd1 N4 C13 C14 -177.8(2) 4_566 . . . ?
C11 N3 C14 C15 -178.1(4) . . . . ?
C19 N3 C14 C15 2.6(6) . . . . ?
C11 N3 C14 C13 0.6(4) . . . . ?
C19 N3 C14 C13 -178.6(3) . . . . ?
C18 C13 C14 N3 -178.4(3) . . . . ?
N4 C13 C14 N3 -0.5(4) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
N4 C13 C14 C15 178.4(3) . . . . ?
N3 C14 C15 C16 178.5(4) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
N4 C13 C18 C17 -178.1(4) . . . . ?
C14 C13 C18 C17 -0.9(6) . . . . ?
C16 C17 C18 C13 0.9(6) . . . . ?
C11 N3 C19 C10 -110.4(4) . . . . ?
C14 N3 C19 C10 68.7(5) . . . . ?
C9 C10 C19 N3 127.6(4) . . . . ?
Cd1 O4 C20 O3 -4.3(3) 4_455 . . . ?
Cd1 O4 C20 C23 172.4(3) 4_455 . . . ?
Cd1 O3 C20 O4 4.7(4) 4_455 . . . ?
Cd1 O3 C20 C23 -172.2(2) 4_455 . . . ?
Cd1 O2 C21 O1 -4.6(3) . . . . ?
Cd1 O2 C21 C25 177.4(3) . . . . ?
Cd1 O1 C21 O2 4.9(4) . . . . ?
Cd1 O1 C21 C25 -177.1(2) . . . . ?
C24 C22 C23 C27 -0.2(5) . . . . ?
C24 C22 C23 C20 174.4(3) . . . . ?
O4 C20 C23 C27 -7.4(5) . . . . ?
O3 C20 C23 C27 169.5(3) . . . . ?
Cd1 C20 C23 C27 122.8(14) 4_455 . . . ?
O4 C20 C23 C22 177.9(3) . . . . ?
O3 C20 C23 C22 -5.2(5) . . . . ?
Cd1 C20 C23 C22 -51.9(16) 4_455 . . . ?
C23 C22 C24 C25 -2.0(5) . . . . ?
C22 C24 C25 C26 2.8(5) . . . . ?
C22 C24 C25 C21 -174.4(3) . . . . ?
O2 C21 C25 C26 166.2(3) . . . . ?
O1 C21 C25 C26 -11.9(5) . . . . ?
O2 C21 C25 C24 -16.7(5) . . . . ?
O1 C21 C25 C24 165.2(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C21 C25 C26 C27 175.8(3) . . . . ?
C22 C23 C27 C26 1.6(5) . . . . ?
C20 C23 C27 C26 -173.1(3) . . . . ?
C25 C26 C27 C23 -0.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.05
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 979662'
#######################################################################
#
#                 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         'C56 H46 N8 O12 Zn3, 6(O)'
_chemical_formula_sum            'C56 H58 N8 O18 Zn3'
_chemical_formula_weight         1327.21

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'
Zn Zn 0.2839 1.4301 '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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4806(19)
_cell_length_b                   18.127(4)
_cell_length_c                   18.693(4)
_cell_angle_alpha                61.88(3)
_cell_angle_beta                 83.98(3)
_cell_angle_gamma                86.35(3)
_cell_volume                     2817.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29863
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10472
_reflns_number_gt                8812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1400P)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         10472
_refine_ls_number_parameters     770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.009
_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
Zn1 Zn 0.35643(6) 0.92813(3) -0.12946(3) 0.02458(18) Uani 1 1 d . . .
Zn2 Zn 0.65832(6) 0.91931(3) 0.35752(3) 0.02564(18) Uani 1 1 d . . .
Zn3 Zn 0.48901(6) 0.49966(3) 0.25516(3) 0.03036(19) Uani 1 1 d . . .
O1 O 0.3575(4) 0.5455(2) 0.3104(2) 0.0405(9) Uani 1 1 d . . .
O2 O 0.2797(7) 0.6102(3) 0.3800(3) 0.089(2) Uani 1 1 d . . .
O3 O 0.3384(5) 0.7794(3) 0.0037(2) 0.0550(12) Uani 1 1 d . . .
O4 O 0.4279(4) 0.9007(2) -0.0268(2) 0.0388(9) Uani 1 1 d . . .
O5 O 0.6286(4) 0.9481(2) 0.1783(2) 0.0389(9) Uani 1 1 d . . .
O6 O 0.5819(4) 0.8584(2) 0.3092(2) 0.0371(9) Uani 1 1 d . . .
O7 O 0.6405(4) 0.5493(2) -0.2162(2) 0.0355(8) Uani 1 1 d . . .
O8 O 0.6633(5) 0.5955(2) -0.1274(2) 0.0545(12) Uani 1 1 d . . .
O9 O 0.5701(4) 0.8997(2) -0.5351(2) 0.0404(9) Uani 1 1 d . . .
O10 O 0.6695(5) 0.7789(3) -0.5092(2) 0.0566(12) Uani 1 1 d . . .
O11 O 0.4139(5) 0.9629(2) -0.3086(2) 0.0440(10) Uani 1 1 d . . .
O12 O 0.4861(4) 0.8804(2) -0.1867(2) 0.0311(8) Uani 1 1 d . . .
N1 N -0.3890(5) 0.5881(3) 0.1664(2) 0.0313(10) Uani 1 1 d . . .
N2 N -0.3075(5) 0.6928(3) 0.0497(3) 0.0394(11) Uani 1 1 d . . .
N3 N -0.0373(5) 0.8625(3) -0.1584(3) 0.0357(10) Uani 1 1 d . . .
N4 N 0.1547(4) 0.9113(3) -0.1393(3) 0.0310(10) Uani 1 1 d . . .
N5 N 0.8682(4) 0.9282(3) 0.3510(3) 0.0315(10) Uani 1 1 d . . .
N6 N 1.0964(5) 0.8961(3) 0.3580(3) 0.0372(10) Uani 1 1 d . . .
N7 N 1.2490(5) 0.6635(3) 0.5670(3) 0.0334(10) Uani 1 1 d . . .
N8 N 1.3743(5) 0.5842(3) 0.6713(3) 0.0328(10) Uani 1 1 d . . .
C1 C 0.1850(7) 0.7848(4) -0.1604(4) 0.0516(16) Uani 1 1 d . . .
H1A H 0.1910 0.7951 -0.2159 0.077 Uiso 1 1 calc R . .
H1B H 0.1389 0.7326 -0.1259 0.077 Uiso 1 1 calc R . .
H1C H 0.2788 0.7824 -0.1443 0.077 Uiso 1 1 calc R . .
C2 C 0.1023(5) 0.8532(3) -0.1527(3) 0.0312(11) Uani 1 1 d . . .
C3 C 0.0403(5) 0.9595(3) -0.1327(3) 0.0342(12) Uani 1 1 d . . .
C4 C 0.0328(7) 1.0243(4) -0.1130(4) 0.0539(17) Uani 1 1 d . . .
H4 H 0.1142 1.0446 -0.1050 0.065 Uiso 1 1 calc R . .
C5 C -0.0972(8) 1.0573(4) -0.1056(6) 0.074(2) Uani 1 1 d . . .
H5 H -0.1055 1.0998 -0.0908 0.089 Uiso 1 1 calc R . .
C6 C -0.2208(8) 1.0277(5) -0.1204(6) 0.084(3) Uani 1 1 d . . .
H6 H -0.3080 1.0528 -0.1165 0.101 Uiso 1 1 calc R . .
C7 C -0.2165(7) 0.9637(4) -0.1401(4) 0.060(2) Uani 1 1 d . . .
H7 H -0.2974 0.9443 -0.1496 0.072 Uiso 1 1 calc R . .
C8 C -0.0811(6) 0.9298(3) -0.1450(3) 0.0367(12) Uani 1 1 d . . .
C9 C -0.1318(6) 0.8061(4) -0.1671(3) 0.0436(14) Uani 1 1 d . . .
H9A H -0.0835 0.7860 -0.2031 0.052 Uiso 1 1 calc R . .
H9B H -0.2160 0.8371 -0.1917 0.052 Uiso 1 1 calc R . .
C10 C -0.1760(6) 0.7309(4) -0.0846(3) 0.0399(13) Uani 1 1 d . . .
H10A H -0.2092 0.6867 -0.0936 0.048 Uiso 1 1 calc R . .
H10B H -0.0941 0.7095 -0.0531 0.048 Uiso 1 1 calc R . .
C11 C -0.2903(6) 0.7544(4) -0.0375(3) 0.0410(13) Uani 1 1 d . . .
H11A H -0.2689 0.8083 -0.0424 0.049 Uiso 1 1 calc R . .
H11B H -0.3793 0.7603 -0.0611 0.049 Uiso 1 1 calc R . .
C12 C -0.0842(9) 0.7342(5) 0.1773(5) 0.072(2) Uani 1 1 d . . .
H12 H -0.0142 0.7685 0.1763 0.086 Uiso 1 1 calc R . .
C13 C -0.1329(8) 0.7477(4) 0.1057(4) 0.0577(18) Uani 1 1 d . . .
H13 H -0.0980 0.7910 0.0562 0.069 Uiso 1 1 calc R . .
C14 C -0.2346(6) 0.6955(4) 0.1089(3) 0.0423(14) Uani 1 1 d . . .
C15 C -0.2367(7) 0.6158(4) 0.2551(4) 0.0473(15) Uani 1 1 d . . .
H15 H -0.2689 0.5710 0.3042 0.057 Uiso 1 1 calc R . .
C16 C -0.1386(8) 0.6687(5) 0.2534(4) 0.066(2) Uani 1 1 d . . .
H16 H -0.1074 0.6620 0.3017 0.079 Uiso 1 1 calc R . .
C17 C -0.2883(6) 0.6295(3) 0.1824(3) 0.0396(13) Uani 1 1 d . . .
C18 C -0.3968(6) 0.6273(3) 0.0855(3) 0.0338(12) Uani 1 1 d . . .
C19 C -0.4923(7) 0.6051(4) 0.0414(3) 0.0454(15) Uani 1 1 d . . .
H19A H -0.5603 0.6496 0.0173 0.068 Uiso 1 1 calc R . .
H19B H -0.5409 0.5546 0.0787 0.068 Uiso 1 1 calc R . .
H19C H -0.4378 0.5967 -0.0005 0.068 Uiso 1 1 calc R . .
C20 C 0.3957(6) 0.8255(3) 0.0233(3) 0.0328(12) Uani 1 1 d . . .
C21 C 0.4267(5) 0.7948(3) 0.1103(3) 0.0271(10) Uani 1 1 d . . .
C22 C 0.5014(5) 0.8447(3) 0.1306(3) 0.0268(10) Uani 1 1 d . . .
H22 H 0.5395 0.8946 0.0898 0.032 Uiso 1 1 calc R . .
C23 C 0.5197(5) 0.8204(3) 0.2123(3) 0.0244(10) Uani 1 1 d . . .
C24 C 0.5833(5) 0.8800(3) 0.2339(3) 0.0273(10) Uani 1 1 d . . .
C25 C 0.4674(5) 0.7447(3) 0.2724(3) 0.0283(11) Uani 1 1 d . . .
H25 H 0.4787 0.7285 0.3267 0.034 Uiso 1 1 calc R . .
C26 C 0.3976(5) 0.6920(3) 0.2523(3) 0.0261(10) Uani 1 1 d . . .
C27 C 0.3767(5) 0.7179(3) 0.1714(3) 0.0303(11) Uani 1 1 d . . .
H27 H 0.3289 0.6836 0.1579 0.036 Uiso 1 1 calc R . .
C28 C 0.3409(6) 0.6103(3) 0.3192(3) 0.0334(12) Uani 1 1 d . . .
C29 C 0.6347(6) 0.6058(3) -0.1930(3) 0.0311(11) Uani 1 1 d . . .
C30 C 0.6114(5) 0.7179(3) -0.3393(3) 0.0286(11) Uani 1 1 d . . .
H30 H 0.6429 0.6788 -0.3565 0.034 Uiso 1 1 calc R . .
C31 C 0.5955(5) 0.6946(3) -0.2566(3) 0.0268(10) Uani 1 1 d . . .
C32 C 0.5514(5) 0.7531(3) -0.2307(3) 0.0289(11) Uani 1 1 d . . .
H32 H 0.5430 0.7375 -0.1754 0.035 Uiso 1 1 calc R . .
C33 C 0.5197(5) 0.8348(3) -0.2867(3) 0.0251(10) Uani 1 1 d . . .
C34 C 0.5325(5) 0.8577(3) -0.3704(3) 0.0284(11) Uani 1 1 d . . .
H34 H 0.5087 0.9119 -0.4081 0.034 Uiso 1 1 calc R . .
C35 C 0.5804(5) 0.7999(3) -0.3966(3) 0.0286(11) Uani 1 1 d . . .
C36 C 0.6096(6) 0.8261(3) -0.4858(3) 0.0360(12) Uani 1 1 d . . .
C37 C 0.4709(5) 0.8977(3) -0.2592(3) 0.0237(10) Uani 1 1 d . . .
C38 C 1.4784(6) 0.6059(4) 0.5342(3) 0.0430(14) Uani 1 1 d . . .
H38A H 1.5312 0.6564 0.5032 0.065 Uiso 1 1 calc R . .
H38B H 1.4329 0.5931 0.4980 0.065 Uiso 1 1 calc R . .
H38C H 1.5417 0.5608 0.5645 0.065 Uiso 1 1 calc R . .
C39 C 1.3686(5) 0.6176(3) 0.5917(3) 0.0296(11) Uani 1 1 d . . .
C40 C 1.2501(6) 0.6095(3) 0.7015(3) 0.0353(12) Uani 1 1 d . . .
C41 C 1.1993(7) 0.5914(4) 0.7809(4) 0.0467(15) Uani 1 1 d . . .
H41 H 1.2509 0.5578 0.8250 0.056 Uiso 1 1 calc R . .
C42 C 1.0714(7) 0.6251(4) 0.7906(4) 0.0540(17) Uani 1 1 d . . .
H42 H 1.0372 0.6161 0.8425 0.065 Uiso 1 1 calc R . .
C43 C 0.9900(7) 0.6724(4) 0.7262(4) 0.0512(16) Uani 1 1 d . . .
H43 H 0.9012 0.6921 0.7363 0.061 Uiso 1 1 calc R . .
C44 C 1.0374(6) 0.6907(4) 0.6480(4) 0.0457(14) Uani 1 1 d . . .
H44 H 0.9832 0.7230 0.6047 0.055 Uiso 1 1 calc R . .
C45 C 1.1716(6) 0.6585(3) 0.6362(3) 0.0348(12) Uani 1 1 d . . .
C46 C 1.2090(6) 0.7138(3) 0.4837(3) 0.0385(13) Uani 1 1 d . . .
H46A H 1.1070 0.7225 0.4846 0.046 Uiso 1 1 calc R . .
H46B H 1.2356 0.6840 0.4526 0.046 Uiso 1 1 calc R . .
C47 C 1.2345(6) 0.8549(4) 0.3575(3) 0.0461(15) Uani 1 1 d . . .
H47A H 1.3054 0.8974 0.3272 0.055 Uiso 1 1 calc R . .
H47B H 1.2297 0.8220 0.3293 0.055 Uiso 1 1 calc R . .
C48 C 1.2815(6) 0.7979(3) 0.4428(3) 0.0390(13) Uani 1 1 d . . .
H48A H 1.3834 0.7889 0.4390 0.047 Uiso 1 1 calc R . .
H48B H 1.2603 0.8256 0.4763 0.047 Uiso 1 1 calc R . .
C49 C 0.9466(7) 0.8100(4) 0.3246(4) 0.0535(16) Uani 1 1 d . . .
H49A H 0.8604 0.7817 0.3534 0.080 Uiso 1 1 calc R . .
H49B H 1.0248 0.7708 0.3399 0.080 Uiso 1 1 calc R . .
H49C H 0.9395 0.8337 0.2671 0.080 Uiso 1 1 calc R . .
C50 C 0.9694(6) 0.8763(3) 0.3450(3) 0.0340(12) Uani 1 1 d . . .
C51 C 0.9325(5) 0.9839(3) 0.3689(3) 0.0306(11) Uani 1 1 d . . .
C52 C 0.8759(7) 1.0486(4) 0.3822(4) 0.0453(14) Uani 1 1 d . . .
H52 H 0.7792 1.0609 0.3815 0.054 Uiso 1 1 calc R . .
C53 C 0.9700(8) 1.0946(4) 0.3968(5) 0.0623(19) Uani 1 1 d . . .
H53 H 0.9360 1.1398 0.4046 0.075 Uiso 1 1 calc R . .
C54 C 1.1151(8) 1.0744(5) 0.4000(5) 0.067(2) Uani 1 1 d . . .
H54 H 1.1748 1.1065 0.4103 0.081 Uiso 1 1 calc R . .
C55 C 1.1713(7) 1.0096(4) 0.3887(4) 0.0533(17) Uani 1 1 d . . .
H55 H 1.2677 0.9964 0.3911 0.064 Uiso 1 1 calc R . .
C56 C 1.0768(6) 0.9639(4) 0.3730(3) 0.0375(12) Uani 1 1 d . . .
O13 O 0.2035(7) 0.4739(4) 0.5368(4) 0.099(2) Uani 1 1 d . . .
O14 O 0.1369(7) 0.3491(4) 0.4959(4) 0.102(2) Uani 1 1 d . . .
O15 O 0.8209(15) 0.4774(7) 0.0068(5) 0.210(6) Uani 1 1 d . . .
O16 O 0.1077(8) 0.5537(5) 0.1915(6) 0.131(3) Uani 1 1 d . . .
O17 O 0.1184(10) 0.6619(7) 0.0306(6) 0.176(4) Uani 1 1 d . . .
O18 O 0.0257(9) 0.4894(5) 0.3748(5) 0.128(3) 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
Zn1 O4 1.928(3) . ?
Zn1 O12 1.966(3) . ?
Zn1 O5 1.993(4) 2_675 ?
Zn1 N4 1.997(4) . ?
Zn2 O6 1.934(3) . ?
Zn2 O9 1.967(4) 1_556 ?
Zn2 O11 1.991(4) 2_675 ?
Zn2 N5 1.993(4) . ?
Zn3 O1 1.929(4) . ?
Zn3 O7 1.940(4) 2_665 ?
Zn3 N1 1.997(4) 1_655 ?
Zn3 N8 2.008(4) 2_766 ?
O1 C28 1.258(6) . ?
O2 C28 1.220(6) . ?
O3 C20 1.232(7) . ?
O4 C20 1.272(6) . ?
O5 C24 1.245(6) . ?
O5 Zn1 1.993(4) 2_675 ?
O6 C24 1.268(6) . ?
O7 C29 1.282(6) . ?
O7 Zn3 1.940(4) 2_665 ?
O8 C29 1.208(6) . ?
O9 C36 1.273(7) . ?
O9 Zn2 1.967(4) 1_554 ?
O10 C36 1.218(7) . ?
O11 C37 1.239(6) . ?
O11 Zn2 1.991(4) 2_675 ?
O12 C37 1.260(6) . ?
N1 C18 1.342(7) . ?
N1 C17 1.388(7) . ?
N1 Zn3 1.997(4) 1_455 ?
N2 C18 1.354(7) . ?
N2 C14 1.386(7) . ?
N2 C11 1.477(7) . ?
N3 C2 1.333(7) . ?
N3 C8 1.388(7) . ?
N3 C9 1.475(7) . ?
N4 C2 1.326(6) . ?
N4 C3 1.381(6) . ?
N5 C50 1.336(7) . ?
N5 C51 1.392(6) . ?
N6 C50 1.356(7) . ?
N6 C56 1.382(7) . ?
N6 C47 1.466(7) . ?
N7 C39 1.349(7) . ?
N7 C45 1.386(7) . ?
N7 C46 1.464(7) . ?
N8 C39 1.321(6) . ?
N8 C40 1.397(7) . ?
N8 Zn3 2.008(4) 2_766 ?
C1 C2 1.480(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C8 1.384(8) . ?
C3 C4 1.385(8) . ?
C4 C5 1.358(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(8) . ?
C7 H7 0.9300 . ?
C9 C10 1.539(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.492(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.368(10) . ?
C12 C16 1.426(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9300 . ?
C14 C17 1.399(8) . ?
C15 C16 1.366(9) . ?
C15 C17 1.398(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.475(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.505(7) . ?
C21 C22 1.388(7) . ?
C21 C27 1.393(7) . ?
C22 C23 1.403(7) . ?
C22 H22 0.9300 . ?
C23 C25 1.382(7) . ?
C23 C24 1.497(6) . ?
C25 C26 1.400(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(7) . ?
C26 C28 1.504(7) . ?
C27 H27 0.9300 . ?
C29 C31 1.535(7) . ?
C30 C31 1.390(7) . ?
C30 C35 1.398(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(7) . ?
C32 C33 1.389(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.409(7) . ?
C33 C37 1.489(6) . ?
C34 C35 1.385(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.503(7) . ?
C38 C39 1.496(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C45 1.384(8) . ?
C40 C41 1.398(8) . ?
C41 C42 1.357(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.406(8) . ?
C44 H44 0.9300 . ?
C46 C48 1.518(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.533(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.455(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.376(8) . ?
C51 C56 1.393(7) . ?
C52 C53 1.388(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.401(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.357(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.398(8) . ?
C55 H55 0.9300 . ?

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
O4 Zn1 O12 108.85(16) . . ?
O4 Zn1 O5 97.08(16) . 2_675 ?
O12 Zn1 O5 112.74(15) . 2_675 ?
O4 Zn1 N4 122.74(17) . . ?
O12 Zn1 N4 110.70(16) . . ?
O5 Zn1 N4 103.79(17) 2_675 . ?
O6 Zn2 O9 116.67(17) . 1_556 ?
O6 Zn2 O11 111.03(17) . 2_675 ?
O9 Zn2 O11 90.17(16) 1_556 2_675 ?
O6 Zn2 N5 118.57(17) . . ?
O9 Zn2 N5 111.16(18) 1_556 . ?
O11 Zn2 N5 104.86(18) 2_675 . ?
O1 Zn3 O7 100.93(16) . 2_665 ?
O1 Zn3 N1 111.56(16) . 1_655 ?
O7 Zn3 N1 113.71(16) 2_665 1_655 ?
O1 Zn3 N8 112.93(18) . 2_766 ?
O7 Zn3 N8 113.08(16) 2_665 2_766 ?
N1 Zn3 N8 104.91(18) 1_655 2_766 ?
C28 O1 Zn3 139.2(4) . . ?
C20 O4 Zn1 108.4(3) . . ?
C24 O5 Zn1 150.7(3) . 2_675 ?
C24 O6 Zn2 127.1(3) . . ?
C29 O7 Zn3 137.0(4) . 2_665 ?
C36 O9 Zn2 105.1(3) . 1_554 ?
C37 O11 Zn2 158.2(4) . 2_675 ?
C37 O12 Zn1 120.8(3) . . ?
C18 N1 C17 106.8(4) . . ?
C18 N1 Zn3 130.4(4) . 1_455 ?
C17 N1 Zn3 122.1(3) . 1_455 ?
C18 N2 C14 109.0(4) . . ?
C18 N2 C11 127.1(5) . . ?
C14 N2 C11 123.8(5) . . ?
C2 N3 C8 107.3(4) . . ?
C2 N3 C9 126.8(5) . . ?
C8 N3 C9 125.5(5) . . ?
C2 N4 C3 106.1(4) . . ?
C2 N4 Zn1 128.4(4) . . ?
C3 N4 Zn1 125.5(3) . . ?
C50 N5 C51 107.3(4) . . ?
C50 N5 Zn2 128.9(4) . . ?
C51 N5 Zn2 122.7(3) . . ?
C50 N6 C56 108.5(5) . . ?
C50 N6 C47 128.0(5) . . ?
C56 N6 C47 123.5(5) . . ?
C39 N7 C45 106.7(4) . . ?
C39 N7 C46 128.0(4) . . ?
C45 N7 C46 125.2(4) . . ?
C39 N8 C40 106.5(4) . . ?
C39 N8 Zn3 130.8(4) . 2_766 ?
C40 N8 Zn3 122.2(3) . 2_766 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C2 N3 112.0(5) . . ?
N4 C2 C1 125.6(5) . . ?
N3 C2 C1 122.4(5) . . ?
N4 C3 C8 108.6(5) . . ?
N4 C3 C4 130.5(5) . . ?
C8 C3 C4 120.9(5) . . ?
C5 C4 C3 117.8(7) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 122.6(6) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 114.9(7) . . ?
C6 C7 H7 122.5 . . ?
C8 C7 H7 122.5 . . ?
C3 C8 N3 105.9(5) . . ?
C3 C8 C7 123.0(6) . . ?
N3 C8 C7 131.0(6) . . ?
N3 C9 C10 111.9(4) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.6(5) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C10 113.3(5) . . ?
N2 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C16 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C16 C12 H12 119.3 . . ?
C12 C13 C14 118.1(7) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 N2 132.8(6) . . ?
C13 C14 C17 122.2(6) . . ?
N2 C14 C17 105.0(5) . . ?
C16 C15 C17 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C17 C15 H15 120.3 . . ?
C15 C16 C12 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
C12 C16 H16 120.2 . . ?
N1 C17 C15 131.7(5) . . ?
N1 C17 C14 109.0(5) . . ?
C15 C17 C14 119.3(5) . . ?
N1 C18 N2 110.2(5) . . ?
N1 C18 C19 125.5(5) . . ?
N2 C18 C19 124.3(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 O4 122.8(5) . . ?
O3 C20 C21 120.3(5) . . ?
O4 C20 C21 116.9(5) . . ?
C22 C21 C27 119.4(4) . . ?
C22 C21 C20 119.8(4) . . ?
C27 C21 C20 120.7(5) . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C25 C23 C22 119.5(4) . . ?
C25 C23 C24 120.6(4) . . ?
C22 C23 C24 119.7(4) . . ?
O5 C24 O6 124.3(5) . . ?
O5 C24 C23 119.1(4) . . ?
O6 C24 C23 116.6(4) . . ?
C23 C25 C26 120.5(4) . . ?
C23 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 C28 121.3(4) . . ?
C25 C26 C28 119.3(4) . . ?
C26 C27 C21 120.7(5) . . ?
C26 C27 H27 119.7 . . ?
C21 C27 H27 119.7 . . ?
O2 C28 O1 122.8(5) . . ?
O2 C28 C26 117.8(5) . . ?
O1 C28 C26 119.4(4) . . ?
O8 C29 O7 125.6(5) . . ?
O8 C29 C31 118.2(5) . . ?
O7 C29 C31 116.1(4) . . ?
C31 C30 C35 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C35 C30 H30 119.8 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 C29 118.8(4) . . ?
C30 C31 C29 121.1(4) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 C37 120.7(4) . . ?
C34 C33 C37 120.0(4) . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 119.5(4) . . ?
C34 C35 C36 120.7(5) . . ?
C30 C35 C36 119.7(5) . . ?
O10 C36 O9 122.1(5) . . ?
O10 C36 C35 121.1(5) . . ?
O9 C36 C35 116.7(5) . . ?
O11 C37 O12 124.2(4) . . ?
O11 C37 C33 117.6(4) . . ?
O12 C37 C33 118.2(4) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 N7 112.1(4) . . ?
N8 C39 C38 125.3(5) . . ?
N7 C39 C38 122.6(4) . . ?
C45 C40 N8 107.7(5) . . ?
C45 C40 C41 121.1(5) . . ?
N8 C40 C41 131.2(5) . . ?
C42 C41 C40 117.0(6) . . ?
C42 C41 H41 121.5 . . ?
C40 C41 H41 121.5 . . ?
C41 C42 C43 122.5(6) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C44 C43 C42 121.5(6) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 117.0(6) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
C40 C45 N7 107.0(5) . . ?
C40 C45 C44 120.9(5) . . ?
N7 C45 C44 132.0(5) . . ?
N7 C46 C48 111.0(4) . . ?
N7 C46 H46A 109.4 . . ?
C48 C46 H46A 109.4 . . ?
N7 C46 H46B 109.4 . . ?
C48 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N6 C47 C48 113.5(5) . . ?
N6 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
N6 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C46 C48 C47 112.6(5) . . ?
C46 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C46 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 N6 110.1(5) . . ?
N5 C50 C49 124.6(5) . . ?
N6 C50 C49 125.3(5) . . ?
C52 C51 N5 130.8(5) . . ?
C52 C51 C56 121.1(5) . . ?
N5 C51 C56 108.1(5) . . ?
C51 C52 C53 116.9(6) . . ?
C51 C52 H52 121.6 . . ?
C53 C52 H52 121.6 . . ?
C52 C53 C54 121.4(7) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 122.1(6) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C56 116.4(6) . . ?
C54 C55 H55 121.8 . . ?
C56 C55 H55 121.8 . . ?
N6 C56 C51 106.0(5) . . ?
N6 C56 C55 132.0(6) . . ?
C51 C56 C55 122.0(6) . . ?

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
O7 Zn3 O1 C28 -139.1(6) 2_665 . . . ?
N1 Zn3 O1 C28 -18.0(6) 1_655 . . . ?
N8 Zn3 O1 C28 99.9(6) 2_766 . . . ?
O12 Zn1 O4 C20 -79.1(4) . . . . ?
O5 Zn1 O4 C20 163.9(3) 2_675 . . . ?
N4 Zn1 O4 C20 52.5(4) . . . . ?
O9 Zn2 O6 C24 153.2(4) 1_556 . . . ?
O11 Zn2 O6 C24 51.9(5) 2_675 . . . ?
N5 Zn2 O6 C24 -69.6(5) . . . . ?
O4 Zn1 O12 C37 -172.0(3) . . . . ?
O5 Zn1 O12 C37 -65.5(4) 2_675 . . . ?
N4 Zn1 O12 C37 50.3(4) . . . . ?
O4 Zn1 N4 C2 -106.4(4) . . . . ?
O12 Zn1 N4 C2 24.4(5) . . . . ?
O5 Zn1 N4 C2 145.6(4) 2_675 . . . ?
O4 Zn1 N4 C3 73.2(4) . . . . ?
O12 Zn1 N4 C3 -156.0(4) . . . . ?
O5 Zn1 N4 C3 -34.8(4) 2_675 . . . ?
O6 Zn2 N5 C50 -26.8(5) . . . . ?
O9 Zn2 N5 C50 112.6(4) 1_556 . . . ?
O11 Zn2 N5 C50 -151.3(4) 2_675 . . . ?
O6 Zn2 N5 C51 166.7(4) . . . . ?
O9 Zn2 N5 C51 -53.9(4) 1_556 . . . ?
O11 Zn2 N5 C51 42.2(4) 2_675 . . . ?
C3 N4 C2 N3 2.4(6) . . . . ?
Zn1 N4 C2 N3 -177.9(3) . . . . ?
C3 N4 C2 C1 -177.2(5) . . . . ?
Zn1 N4 C2 C1 2.5(8) . . . . ?
C8 N3 C2 N4 -2.1(6) . . . . ?
C9 N3 C2 N4 -175.2(5) . . . . ?
C8 N3 C2 C1 177.5(5) . . . . ?
C9 N3 C2 C1 4.4(9) . . . . ?
C2 N4 C3 C8 -1.7(6) . . . . ?
Zn1 N4 C3 C8 178.6(4) . . . . ?
C2 N4 C3 C4 174.7(6) . . . . ?
Zn1 N4 C3 C4 -5.0(8) . . . . ?
N4 C3 C4 C5 -175.6(6) . . . . ?
C8 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -1.9(12) . . . . ?
C4 C5 C6 C7 2.0(14) . . . . ?
C5 C6 C7 C8 -0.2(12) . . . . ?
N4 C3 C8 N3 0.5(6) . . . . ?
C4 C3 C8 N3 -176.3(5) . . . . ?
N4 C3 C8 C7 178.2(5) . . . . ?
C4 C3 C8 C7 1.4(9) . . . . ?
C2 N3 C8 C3 1.0(6) . . . . ?
C9 N3 C8 C3 174.2(5) . . . . ?
C2 N3 C8 C7 -176.5(6) . . . . ?
C9 N3 C8 C7 -3.3(10) . . . . ?
C6 C7 C8 C3 -1.4(10) . . . . ?
C6 C7 C8 N3 175.7(7) . . . . ?
C2 N3 C9 C10 82.3(7) . . . . ?
C8 N3 C9 C10 -89.6(7) . . . . ?
N3 C9 C10 C11 78.3(6) . . . . ?
C18 N2 C11 C10 -92.5(7) . . . . ?
C14 N2 C11 C10 89.5(7) . . . . ?
C9 C10 C11 N2 -163.5(5) . . . . ?
C16 C12 C13 C14 -0.9(13) . . . . ?
C12 C13 C14 N2 178.3(7) . . . . ?
C12 C13 C14 C17 -0.4(11) . . . . ?
C18 N2 C14 C13 179.4(7) . . . . ?
C11 N2 C14 C13 -2.3(11) . . . . ?
C18 N2 C14 C17 -1.7(6) . . . . ?
C11 N2 C14 C17 176.6(5) . . . . ?
C17 C15 C16 C12 -3.6(12) . . . . ?
C13 C12 C16 C15 3.0(13) . . . . ?
C18 N1 C17 C15 -179.6(6) . . . . ?
Zn3 N1 C17 C15 8.6(9) 1_455 . . . ?
C18 N1 C17 C14 0.2(6) . . . . ?
Zn3 N1 C17 C14 -171.6(4) 1_455 . . . ?
C16 C15 C17 N1 -177.9(7) . . . . ?
C16 C15 C17 C14 2.3(10) . . . . ?
C13 C14 C17 N1 179.9(6) . . . . ?
N2 C14 C17 N1 0.9(7) . . . . ?
C13 C14 C17 C15 -0.2(10) . . . . ?
N2 C14 C17 C15 -179.3(5) . . . . ?
C17 N1 C18 N2 -1.3(6) . . . . ?
Zn3 N1 C18 N2 169.6(4) 1_455 . . . ?
C17 N1 C18 C19 -179.0(5) . . . . ?
Zn3 N1 C18 C19 -8.2(8) 1_455 . . . ?
C14 N2 C18 N1 1.9(6) . . . . ?
C11 N2 C18 N1 -176.3(5) . . . . ?
C14 N2 C18 C19 179.7(5) . . . . ?
C11 N2 C18 C19 1.5(9) . . . . ?
Zn1 O4 C20 O3 5.2(7) . . . . ?
Zn1 O4 C20 C21 -173.0(3) . . . . ?
O3 C20 C21 C22 174.9(5) . . . . ?
O4 C20 C21 C22 -6.9(7) . . . . ?
O3 C20 C21 C27 -7.5(8) . . . . ?
O4 C20 C21 C27 170.7(5) . . . . ?
C27 C21 C22 C23 -3.6(7) . . . . ?
C20 C21 C22 C23 174.1(4) . . . . ?
C21 C22 C23 C25 2.5(7) . . . . ?
C21 C22 C23 C24 -171.9(4) . . . . ?
Zn1 O5 C24 O6 -43.2(11) 2_675 . . . ?
Zn1 O5 C24 C23 133.8(6) 2_675 . . . ?
Zn2 O6 C24 O5 -4.4(8) . . . . ?
Zn2 O6 C24 C23 178.6(3) . . . . ?
C25 C23 C24 O5 -179.5(5) . . . . ?
C22 C23 C24 O5 -5.2(7) . . . . ?
C25 C23 C24 O6 -2.3(7) . . . . ?
C22 C23 C24 O6 172.0(4) . . . . ?
C22 C23 C25 C26 0.5(7) . . . . ?
C24 C23 C25 C26 174.8(4) . . . . ?
C23 C25 C26 C27 -2.3(7) . . . . ?
C23 C25 C26 C28 -179.6(5) . . . . ?
C25 C26 C27 C21 1.1(7) . . . . ?
C28 C26 C27 C21 178.4(5) . . . . ?
C22 C21 C27 C26 1.8(7) . . . . ?
C20 C21 C27 C26 -175.8(5) . . . . ?
Zn3 O1 C28 O2 -151.3(6) . . . . ?
Zn3 O1 C28 C26 29.1(9) . . . . ?
C27 C26 C28 O2 -134.1(6) . . . . ?
C25 C26 C28 O2 43.2(8) . . . . ?
C27 C26 C28 O1 45.6(8) . . . . ?
C25 C26 C28 O1 -137.2(5) . . . . ?
Zn3 O7 C29 O8 122.1(6) 2_665 . . . ?
Zn3 O7 C29 C31 -61.4(7) 2_665 . . . ?
C35 C30 C31 C32 -1.3(8) . . . . ?
C35 C30 C31 C29 -177.5(5) . . . . ?
O8 C29 C31 C32 -19.8(8) . . . . ?
O7 C29 C31 C32 163.3(5) . . . . ?
O8 C29 C31 C30 156.4(5) . . . . ?
O7 C29 C31 C30 -20.4(7) . . . . ?
C30 C31 C32 C33 1.5(8) . . . . ?
C29 C31 C32 C33 177.8(4) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C31 C32 C33 C37 179.4(5) . . . . ?
C32 C33 C34 C35 -1.9(7) . . . . ?
C37 C33 C34 C35 178.8(4) . . . . ?
C33 C34 C35 C30 2.2(7) . . . . ?
C33 C34 C35 C36 -173.3(5) . . . . ?
C31 C30 C35 C34 -0.5(8) . . . . ?
C31 C30 C35 C36 175.0(5) . . . . ?
Zn2 O9 C36 O10 -10.3(7) 1_554 . . . ?
Zn2 O9 C36 C35 168.9(4) 1_554 . . . ?
C34 C35 C36 O10 169.9(5) . . . . ?
C30 C35 C36 O10 -5.5(8) . . . . ?
C34 C35 C36 O9 -9.3(8) . . . . ?
C30 C35 C36 O9 175.3(5) . . . . ?
Zn2 O11 C37 O12 20.4(14) 2_675 . . . ?
Zn2 O11 C37 C33 -161.8(8) 2_675 . . . ?
Zn1 O12 C37 O11 26.1(7) . . . . ?
Zn1 O12 C37 C33 -151.7(3) . . . . ?
C32 C33 C37 O11 -163.9(5) . . . . ?
C34 C33 C37 O11 15.4(7) . . . . ?
C32 C33 C37 O12 14.0(7) . . . . ?
C34 C33 C37 O12 -166.7(4) . . . . ?
C40 N8 C39 N7 0.0(6) . . . . ?
Zn3 N8 C39 N7 171.9(3) 2_766 . . . ?
C40 N8 C39 C38 -178.8(5) . . . . ?
Zn3 N8 C39 C38 -6.9(8) 2_766 . . . ?
C45 N7 C39 N8 -0.4(6) . . . . ?
C46 N7 C39 N8 175.9(5) . . . . ?
C45 N7 C39 C38 178.4(5) . . . . ?
C46 N7 C39 C38 -5.2(8) . . . . ?
C39 N8 C40 C45 0.4(6) . . . . ?
Zn3 N8 C40 C45 -172.3(3) 2_766 . . . ?
C39 N8 C40 C41 178.5(6) . . . . ?
Zn3 N8 C40 C41 5.8(8) 2_766 . . . ?
C45 C40 C41 C42 -1.0(9) . . . . ?
N8 C40 C41 C42 -178.9(6) . . . . ?
C40 C41 C42 C43 2.8(10) . . . . ?
C41 C42 C43 C44 -2.8(11) . . . . ?
C42 C43 C44 C45 0.8(10) . . . . ?
N8 C40 C45 N7 -0.7(6) . . . . ?
C41 C40 C45 N7 -179.0(5) . . . . ?
N8 C40 C45 C44 177.5(5) . . . . ?
C41 C40 C45 C44 -0.9(9) . . . . ?
C39 N7 C45 C40 0.7(6) . . . . ?
C46 N7 C45 C40 -175.8(5) . . . . ?
C39 N7 C45 C44 -177.2(6) . . . . ?
C46 N7 C45 C44 6.3(9) . . . . ?
C43 C44 C45 C40 1.0(9) . . . . ?
C43 C44 C45 N7 178.6(6) . . . . ?
C39 N7 C46 C48 -80.1(7) . . . . ?
C45 N7 C46 C48 95.6(6) . . . . ?
C50 N6 C47 C48 -103.1(7) . . . . ?
C56 N6 C47 C48 76.6(7) . . . . ?
N7 C46 C48 C47 -176.0(5) . . . . ?
N6 C47 C48 C46 79.0(7) . . . . ?
C51 N5 C50 N6 -0.1(6) . . . . ?
Zn2 N5 C50 N6 -168.2(3) . . . . ?
C51 N5 C50 C49 -178.2(5) . . . . ?
Zn2 N5 C50 C49 13.7(8) . . . . ?
C56 N6 C50 N5 -0.1(6) . . . . ?
C47 N6 C50 N5 179.6(5) . . . . ?
C56 N6 C50 C49 178.0(6) . . . . ?
C47 N6 C50 C49 -2.3(9) . . . . ?
C50 N5 C51 C52 -179.1(6) . . . . ?
Zn2 N5 C51 C52 -10.0(8) . . . . ?
C50 N5 C51 C56 0.3(6) . . . . ?
Zn2 N5 C51 C56 169.3(3) . . . . ?
N5 C51 C52 C53 -178.4(6) . . . . ?
C56 C51 C52 C53 2.4(9) . . . . ?
C51 C52 C53 C54 -1.8(11) . . . . ?
C52 C53 C54 C55 0.5(12) . . . . ?
C53 C54 C55 C56 0.3(11) . . . . ?
C50 N6 C56 C51 0.3(6) . . . . ?
C47 N6 C56 C51 -179.4(5) . . . . ?
C50 N6 C56 C55 -178.8(6) . . . . ?
C47 N6 C56 C55 1.5(10) . . . . ?
C52 C51 C56 N6 179.1(5) . . . . ?
N5 C51 C56 N6 -0.3(6) . . . . ?
C52 C51 C56 C55 -1.7(9) . . . . ?
N5 C51 C56 C55 178.9(5) . . . . ?
C54 C55 C56 N6 179.3(6) . . . . ?
C54 C55 C56 C51 0.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 979663'
#######################################################################
#
#                 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_b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H66 Cd3 N12 O13'
_chemical_formula_sum            'C75 H74 Cd3 N12 O16'
_chemical_formula_weight         1736.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.156(2)
_cell_length_b                   18.590(4)
_cell_length_c                   21.024(4)
_cell_angle_alpha                74.05(3)
_cell_angle_beta                 75.94(3)
_cell_angle_gamma                75.58(3)
_cell_volume                     4345.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7746
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45724
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16168
_reflns_number_gt                12047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1200P)²+0.3376P] 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         16168
_refine_ls_number_parameters     934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.004 -0.007 0.293 57.9 21.9
2 0.004 0.007 0.707 57.9 21.6
3 -0.105 0.500 0.106 979.2 207.5
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 0.33727(4) 0.08374(2) 0.68953(2) 0.03846(14) Uani 1 1 d . . .
Cd2 Cd 0.05035(4) -0.33914(2) 0.64253(2) 0.03814(14) Uani 1 1 d . . .
Cd3 Cd 0.36246(4) -0.33700(3) 1.04426(2) 0.04069(15) Uani 1 1 d . . .
O1 O 0.1746(4) 0.1430(3) 0.7602(3) 0.0611(14) Uani 1 1 d . . .
O2 O 0.2333(4) 0.2097(3) 0.6584(2) 0.0631(14) Uani 1 1 d . . .
O3 O -0.1918(4) 0.2723(3) 0.8933(3) 0.0631(14) Uani 1 1 d . . .
O4 O -0.2393(4) 0.3962(3) 0.8680(2) 0.0567(13) Uani 1 1 d . . .
O5 O 0.0095(6) 0.5463(3) 0.6847(3) 0.0708(16) Uani 1 1 d . . .
O6 O 0.1910(6) 0.4902(4) 0.6530(3) 0.096(2) Uani 1 1 d . . .
O7 O 0.3599(4) -0.0365(2) 0.7584(2) 0.0514(11) Uani 1 1 d . . .
O8 O 0.2461(4) -0.0171(3) 0.6867(2) 0.0522(12) Uani 1 1 d . . .
O9 O 0.3709(6) -0.2664(3) 0.9411(3) 0.0770(17) Uani 1 1 d . . .
O10 O 0.2885(9) -0.3555(5) 0.9438(4) 0.137(4) Uani 1 1 d . . .
O11 O 0.4950(4) -0.4477(3) 1.0433(3) 0.0652(14) Uani 1 1 d . . .
O12 O 0.1377(5) -0.3477(3) 0.7343(2) 0.0606(13) Uani 1 1 d . . .
O13 O 0.1447(5) -0.2464(3) 0.6514(2) 0.0623(14) Uani 1 1 d . . .
N1 N 0.4682(4) 0.1249(3) 0.7242(3) 0.0413(12) Uani 1 1 d . . .
N2 N 0.6210(4) 0.1722(3) 0.7230(3) 0.0463(13) Uani 1 1 d . . .
N3 N 0.9258(5) 0.2469(3) 0.5764(3) 0.0430(12) Uani 1 1 d . . .
N4 N 0.9352(5) 0.3123(3) 0.4697(2) 0.0423(12) Uani 1 1 d . . .
N5 N 0.4793(4) -0.2868(3) 1.0842(3) 0.0431(12) Uani 1 1 d . . .
N6 N 0.6185(5) -0.2356(3) 1.0940(3) 0.0529(14) Uani 1 1 d . . .
N7 N 0.9142(5) -0.1251(3) 0.9950(3) 0.0445(13) Uani 1 1 d . . .
N8 N 0.9249(5) -0.0374(4) 0.8974(3) 0.0569(15) Uani 1 1 d . . .
N9 N 0.4394(5) 0.0749(3) 0.5848(3) 0.0449(13) Uani 1 1 d . . .
N10 N 0.4901(5) 0.1063(3) 0.4743(3) 0.0459(13) Uani 1 1 d . . .
N11 N 0.3304(5) 0.2539(3) 0.3113(3) 0.0496(14) Uani 1 1 d . . .
N12 N 0.1378(5) 0.2745(3) 0.3302(3) 0.0458(13) Uani 1 1 d . . .
C1 C 0.8697(6) 0.3601(4) 0.6320(3) 0.0527(17) Uani 1 1 d . . .
H1 H 0.8652 0.3327 0.6765 0.063 Uiso 1 1 calc R . .
C2 C 0.8467(8) 0.4378(5) 0.6159(4) 0.070(2) Uani 1 1 d . . .
H2 H 0.8263 0.4641 0.6502 0.084 Uiso 1 1 calc R . .
C3 C 0.8531(8) 0.4782(5) 0.5502(4) 0.074(2) Uani 1 1 d . . .
H3 H 0.8371 0.5312 0.5413 0.089 Uiso 1 1 calc R . .
C4 C 0.8821(8) 0.4434(4) 0.4973(4) 0.066(2) Uani 1 1 d . . .
H4 H 0.8866 0.4721 0.4532 0.080 Uiso 1 1 calc R . .
C5 C 0.9003(5) 0.3234(4) 0.5788(3) 0.0408(14) Uani 1 1 d . . .
C6 C 0.9461(5) 0.2443(4) 0.5105(3) 0.0426(14) Uani 1 1 d . . .
C7 C 0.9044(6) 0.3648(4) 0.5111(3) 0.0458(15) Uani 1 1 d . . .
C8 C 0.9755(7) 0.1713(4) 0.4859(4) 0.0550(18) Uani 1 1 d . . .
H8A H 0.9077 0.1629 0.4755 0.083 Uiso 1 1 calc R . .
H8B H 1.0027 0.1292 0.5204 0.083 Uiso 1 1 calc R . .
H8C H 1.0348 0.1755 0.4462 0.083 Uiso 1 1 calc R . .
C9 C 0.9330(6) 0.1827(4) 0.6343(3) 0.0500(16) Uani 1 1 d . . .
H9A H 0.9522 0.1985 0.6699 0.060 Uiso 1 1 calc R . .
H9B H 0.9951 0.1420 0.6217 0.060 Uiso 1 1 calc R . .
C10 C 0.8214(6) 0.1521(4) 0.6612(4) 0.0513(17) Uani 1 1 d . . .
H10A H 0.8363 0.1044 0.6941 0.062 Uiso 1 1 calc R . .
H10B H 0.7981 0.1412 0.6244 0.062 Uiso 1 1 calc R . .
C11 C 0.7212(6) 0.2069(4) 0.6942(4) 0.0530(17) Uani 1 1 d . . .
H11A H 0.7453 0.2207 0.7292 0.064 Uiso 1 1 calc R . .
H11B H 0.7011 0.2532 0.6607 0.064 Uiso 1 1 calc R . .
C12 C 0.5362(7) 0.2159(4) 0.6191(4) 0.0586(19) Uani 1 1 d . . .
H12A H 0.5943 0.1914 0.5876 0.088 Uiso 1 1 calc R . .
H12B H 0.5500 0.2656 0.6156 0.088 Uiso 1 1 calc R . .
H12C H 0.4613 0.2207 0.6092 0.088 Uiso 1 1 calc R . .
C13 C 0.5407(5) 0.1695(4) 0.6882(3) 0.0417(14) Uani 1 1 d . . .
C14 C 0.5044(5) 0.0949(3) 0.7863(3) 0.0382(13) Uani 1 1 d . . .
C15 C 0.4581(5) 0.0464(4) 0.8435(3) 0.0440(15) Uani 1 1 d . . .
H15 H 0.3933 0.0276 0.8449 0.053 Uiso 1 1 calc R . .
C16 C 0.5115(6) 0.0263(4) 0.8992(3) 0.0526(17) Uani 1 1 d . . .
H16 H 0.4831 -0.0071 0.9381 0.063 Uiso 1 1 calc R . .
C17 C 0.6063(7) 0.0557(5) 0.8971(4) 0.065(2) Uani 1 1 d . . .
H17 H 0.6389 0.0427 0.9354 0.078 Uiso 1 1 calc R . .
C18 C 0.6537(7) 0.1029(5) 0.8410(4) 0.069(2) Uani 1 1 d . . .
H18 H 0.7194 0.1207 0.8398 0.083 Uiso 1 1 calc R . .
C19 C 0.6002(5) 0.1238(4) 0.7851(3) 0.0456(15) Uani 1 1 d . . .
C20 C 0.9906(7) -0.1722(6) 0.8887(5) 0.079(3) Uani 1 1 d . . .
H20A H 1.0117 -0.1509 0.8414 0.119 Uiso 1 1 calc R . .
H20B H 0.9341 -0.2030 0.8958 0.119 Uiso 1 1 calc R . .
H20C H 1.0579 -0.2031 0.9056 0.119 Uiso 1 1 calc R . .
C21 C 0.9418(6) -0.1103(5) 0.9243(4) 0.0536(18) Uani 1 1 d . . .
C22 C 0.8820(6) -0.0014(4) 0.9513(4) 0.0478(16) Uani 1 1 d . . .
C23 C 0.8537(6) 0.0755(4) 0.9504(4) 0.059(2) Uani 1 1 d . . .
H23 H 0.8606 0.1121 0.9101 0.071 Uiso 1 1 calc R . .
C24 C 0.8151(7) 0.0961(5) 1.0111(5) 0.073(2) Uani 1 1 d . . .
H24 H 0.7931 0.1475 1.0122 0.088 Uiso 1 1 calc R . .
C25 C 0.8085(6) 0.0404(5) 1.0715(5) 0.066(2) Uani 1 1 d . . .
H25 H 0.7807 0.0553 1.1121 0.079 Uiso 1 1 calc R . .
C26 C 0.8419(6) -0.0348(5) 1.0718(4) 0.0586(19) Uani 1 1 d . . .
H26 H 0.8415 -0.0714 1.1122 0.070 Uiso 1 1 calc R . .
C27 C 0.8762(5) -0.0558(4) 1.0117(3) 0.0389(14) Uani 1 1 d . . .
C28 C 0.9264(6) -0.1973(4) 1.0415(4) 0.0578(19) Uani 1 1 d . . .
H28A H 0.9318 -0.1901 1.0845 0.069 Uiso 1 1 calc R . .
H28B H 0.9981 -0.2296 1.0254 0.069 Uiso 1 1 calc R . .
C29 C 0.8258(6) -0.2384(4) 1.0521(4) 0.059(2) Uani 1 1 d . . .
H29A H 0.8243 -0.2497 1.0099 0.071 Uiso 1 1 calc R . .
H29B H 0.8388 -0.2865 1.0848 0.071 Uiso 1 1 calc R . .
C30 C 0.7109(6) -0.1920(4) 1.0761(4) 0.0564(19) Uani 1 1 d . . .
H30A H 0.7152 -0.1752 1.1151 0.068 Uiso 1 1 calc R . .
H30B H 0.6930 -0.1470 1.0409 0.068 Uiso 1 1 calc R . .
C31 C 0.5616(8) -0.1990(5) 0.9796(4) 0.075(2) Uani 1 1 d . . .
H31A H 0.6337 -0.2203 0.9545 0.113 Uiso 1 1 calc R . .
H31B H 0.5591 -0.1461 0.9761 0.113 Uiso 1 1 calc R . .
H31C H 0.4989 -0.2038 0.9617 0.113 Uiso 1 1 calc R . .
C32 C 0.5507(6) -0.2408(4) 1.0521(4) 0.0522(17) Uani 1 1 d . . .
C33 C 0.4980(5) -0.3119(4) 1.1487(3) 0.0445(15) Uani 1 1 d . . .
C34 C 0.4427(7) -0.3608(4) 1.2049(4) 0.0587(19) Uani 1 1 d . . .
H34 H 0.3815 -0.3809 1.2022 0.070 Uiso 1 1 calc R . .
C35 C 0.4843(7) -0.3774(5) 1.2640(4) 0.069(2) Uani 1 1 d . . .
H35 H 0.4519 -0.4109 1.3014 0.083 Uiso 1 1 calc R . .
C36 C 0.5751(8) -0.3449(6) 1.2697(4) 0.075(3) Uani 1 1 d . . .
H36 H 0.6002 -0.3573 1.3104 0.091 Uiso 1 1 calc R . .
C37 C 0.6271(7) -0.2944(5) 1.2141(4) 0.063(2) Uani 1 1 d . . .
H37 H 0.6852 -0.2716 1.2167 0.075 Uiso 1 1 calc R . .
C38 C 0.5867(6) -0.2812(4) 1.1566(3) 0.0458(15) Uani 1 1 d . . .
C39 C 0.2789(6) 0.1350(5) 0.5213(4) 0.063(2) Uani 1 1 d . . .
H39A H 0.2308 0.1220 0.5647 0.094 Uiso 1 1 calc R . .
H39B H 0.2602 0.1126 0.4902 0.094 Uiso 1 1 calc R . .
H39C H 0.2658 0.1895 0.5054 0.094 Uiso 1 1 calc R . .
C40 C 0.4006(6) 0.1060(4) 0.5269(3) 0.0427(14) Uani 1 1 d . . .
C41 C 0.5587(5) 0.0549(3) 0.5681(3) 0.0392(14) Uani 1 1 d . . .
C42 C 0.5917(6) 0.0742(4) 0.4998(3) 0.0447(15) Uani 1 1 d . . .
C43 C 0.7088(6) 0.0630(4) 0.4673(4) 0.0567(19) Uani 1 1 d . . .
H43 H 0.7314 0.0777 0.4208 0.068 Uiso 1 1 calc R . .
C44 C 0.7869(6) 0.0286(4) 0.5096(4) 0.061(2) Uani 1 1 d . . .
H44 H 0.8652 0.0195 0.4907 0.073 Uiso 1 1 calc R . .
C45 C 0.7549(6) 0.0073(4) 0.5776(4) 0.0584(19) Uani 1 1 d . . .
H45 H 0.8115 -0.0165 0.6036 0.070 Uiso 1 1 calc R . .
C46 C 0.6404(6) 0.0202(4) 0.6089(4) 0.0540(17) Uani 1 1 d . . .
H46 H 0.6188 0.0063 0.6555 0.065 Uiso 1 1 calc R . .
C47 C 0.4795(6) 0.1381(4) 0.4032(3) 0.0498(16) Uani 1 1 d . . .
H47A H 0.4090 0.1286 0.3960 0.060 Uiso 1 1 calc R . .
H47B H 0.5442 0.1127 0.3747 0.060 Uiso 1 1 calc R . .
C48 C 0.4772(6) 0.2234(4) 0.3833(4) 0.0523(17) Uani 1 1 d . . .
H48A H 0.5525 0.2322 0.3834 0.063 Uiso 1 1 calc R . .
H48B H 0.4211 0.2475 0.4165 0.063 Uiso 1 1 calc R . .
C49 C 0.4463(6) 0.2604(4) 0.3138(4) 0.0569(19) Uani 1 1 d . . .
H49A H 0.4511 0.3139 0.3023 0.068 Uiso 1 1 calc R . .
H49B H 0.5021 0.2362 0.2805 0.068 Uiso 1 1 calc R . .
C50 C 0.2227(7) 0.3564(4) 0.3728(4) 0.060(2) Uani 1 1 d . . .
H50A H 0.1512 0.3923 0.3698 0.091 Uiso 1 1 calc R . .
H50B H 0.2862 0.3820 0.3513 0.091 Uiso 1 1 calc R . .
H50C H 0.2275 0.3345 0.4193 0.091 Uiso 1 1 calc R . .
C51 C 0.2278(5) 0.2956(3) 0.3392(3) 0.0433(15) Uani 1 1 d . . .
C52 C 0.3005(6) 0.2037(4) 0.2839(3) 0.0497(17) Uani 1 1 d . . .
C53 C 0.1812(6) 0.2156(4) 0.2954(3) 0.0459(15) Uani 1 1 d . . .
C54 C 0.1253(7) 0.1715(4) 0.2739(4) 0.060(2) Uani 1 1 d . . .
H54 H 0.0451 0.1784 0.2826 0.072 Uiso 1 1 calc R . .
C55 C 0.1934(8) 0.1173(5) 0.2396(5) 0.080(3) Uani 1 1 d . . .
H55 H 0.1582 0.0874 0.2248 0.096 Uiso 1 1 calc R . .
C56 C 0.3121(8) 0.1067(5) 0.2268(4) 0.070(2) Uani 1 1 d . . .
H56 H 0.3556 0.0700 0.2034 0.084 Uiso 1 1 calc R . .
C57 C 0.3680(7) 0.1498(4) 0.2484(4) 0.064(2) Uani 1 1 d . . .
H57 H 0.4482 0.1428 0.2393 0.077 Uiso 1 1 calc R . .
C58 C 0.1717(6) 0.2049(4) 0.7167(4) 0.0459(16) Uani 1 1 d . . .
C59 C 0.0962(5) 0.2762(3) 0.7343(3) 0.0381(13) Uani 1 1 d . . .
C60 C 0.0000(5) 0.2730(3) 0.7859(3) 0.0365(13) Uani 1 1 d . . .
H60 H -0.0171 0.2258 0.8099 0.044 Uiso 1 1 calc R . .
C61 C -0.0710(5) 0.3389(3) 0.8022(3) 0.0362(13) Uani 1 1 d . . .
C62 C -0.1733(5) 0.3350(4) 0.8581(3) 0.0412(14) Uani 1 1 d . . .
C63 C -0.0440(5) 0.4087(3) 0.7669(3) 0.0390(14) Uani 1 1 d . . .
H63 H -0.0931 0.4532 0.7763 0.047 Uiso 1 1 calc R . .
C64 C 0.0563(5) 0.4139(3) 0.7171(3) 0.0403(14) Uani 1 1 d . . .
C65 C 0.1241(6) 0.3463(4) 0.7002(3) 0.0451(15) Uani 1 1 d . . .
H65 H 0.1884 0.3487 0.6656 0.054 Uiso 1 1 calc R . .
C66 C 0.0894(7) 0.4878(4) 0.6824(3) 0.0537(18) Uani 1 1 d . . .
C67 C 0.1650(5) -0.2835(4) 0.7091(3) 0.0426(15) Uani 1 1 d . . .
C68 C 0.2482(5) -0.2904(4) 0.8097(3) 0.0424(14) Uani 1 1 d . . .
H68 H 0.2406 -0.3411 0.8261 0.051 Uiso 1 1 calc R . .
C69 C 0.2923(5) -0.2558(3) 0.8461(3) 0.0386(13) Uani 1 1 d . . .
C70 C 0.3188(6) -0.2963(4) 0.9145(3) 0.0495(16) Uani 1 1 d . . .
C71 C 0.3124(5) -0.1828(3) 0.8202(3) 0.0382(13) Uani 1 1 d . . .
H71 H 0.3491 -0.1620 0.8429 0.046 Uiso 1 1 calc R . .
C72 C 0.2777(5) -0.1395(3) 0.7595(3) 0.0356(13) Uani 1 1 d . . .
C73 C 0.2294(5) -0.1736(3) 0.7240(3) 0.0369(13) Uani 1 1 d . . .
H73 H 0.2067 -0.1456 0.6837 0.044 Uiso 1 1 calc R . .
C74 C 0.2150(5) -0.2492(3) 0.7484(3) 0.0372(13) Uani 1 1 d . . .
C75 C 0.2960(5) -0.0592(3) 0.7337(3) 0.0367(13) 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
Cd1 N1 2.265(5) . ?
Cd1 N9 2.276(5) . ?
Cd1 O7 2.297(4) . ?
Cd1 O2 2.366(5) . ?
Cd1 O1 2.391(5) . ?
Cd1 O8 2.424(5) . ?
Cd2 O5 2.200(5) 1_545 ?
Cd2 N4 2.246(5) 2_656 ?
Cd2 N12 2.318(5) 2_556 ?
Cd2 O13 2.363(5) . ?
Cd2 O12 2.371(5) . ?
Cd3 O9 2.199(5) . ?
Cd3 O11 2.278(5) . ?
Cd3 O4 2.284(5) 2_557 ?
Cd3 N5 2.294(5) . ?
Cd3 O3 2.404(5) 2_557 ?
Cd3 O10 2.619(7) . ?
Cd3 C62 2.685(6) 2_557 ?
O1 C58 1.257(8) . ?
O2 C58 1.266(8) . ?
O3 C62 1.236(8) . ?
O3 Cd3 2.404(5) 2_557 ?
O4 C62 1.257(7) . ?
O4 Cd3 2.284(5) 2_557 ?
O5 C66 1.269(9) . ?
O5 Cd2 2.200(5) 1_565 ?
O6 C66 1.246(10) . ?
O7 C75 1.238(7) . ?
O8 C75 1.260(7) . ?
O9 C70 1.241(8) . ?
O10 C70 1.204(9) . ?
O12 C67 1.257(8) . ?
O13 C67 1.268(8) . ?
N1 C13 1.316(8) . ?
N1 C14 1.400(8) . ?
N2 C13 1.371(8) . ?
N2 C19 1.373(8) . ?
N2 C11 1.444(8) . ?
N3 C6 1.357(8) . ?
N3 C5 1.391(8) . ?
N3 C9 1.455(8) . ?
N4 C6 1.315(8) . ?
N4 C7 1.404(8) . ?
N4 Cd2 2.246(5) 2_656 ?
N5 C32 1.308(9) . ?
N5 C33 1.363(8) . ?
N6 C32 1.380(9) . ?
N6 C38 1.380(9) . ?
N6 C30 1.464(8) . ?
N7 C27 1.369(8) . ?
N7 C21 1.406(9) . ?
N7 C28 1.425(8) . ?
N8 C21 1.302(10) . ?
N8 C22 1.399(9) . ?
N9 C40 1.340(8) . ?
N9 C41 1.386(8) . ?
N10 C40 1.350(8) . ?
N10 C42 1.396(8) . ?
N10 C47 1.474(8) . ?
N11 C52 1.377(9) . ?
N11 C51 1.383(8) . ?
N11 C49 1.459(9) . ?
N12 C51 1.319(8) . ?
N12 C53 1.407(8) . ?
N12 Cd2 2.318(5) 2_556 ?
C1 C2 1.362(10) . ?
C1 C5 1.396(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C7 1.380(10) . ?
C4 H4 0.9300 . ?
C5 C7 1.415(9) . ?
C6 C8 1.514(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.523(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.538(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.477(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.381(9) . ?
C14 C19 1.392(9) . ?
C15 C16 1.393(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(10) . ?
C18 H18 0.9300 . ?
C20 C21 1.467(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.382(10) . ?
C22 C27 1.387(9) . ?
C23 C24 1.373(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.362(9) . ?
C26 H26 0.9300 . ?
C28 C29 1.539(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.499(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.499(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C38 1.399(9) . ?
C33 C34 1.416(10) . ?
C34 C35 1.382(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.425(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.407(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.353(10) . ?
C37 H37 0.9300 . ?
C39 C40 1.465(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.363(9) . ?
C41 C46 1.390(9) . ?
C42 C43 1.412(9) . ?
C43 C44 1.377(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.360(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.520(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.528(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.471(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 C53 1.382(10) . ?
C52 C57 1.393(10) . ?
C53 C54 1.403(10) . ?
C54 C55 1.384(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.375(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.389(12) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.495(8) . ?
C59 C65 1.384(9) . ?
C59 C60 1.389(8) . ?
C60 C61 1.386(8) . ?
C60 H60 0.9300 . ?
C61 C63 1.381(8) . ?
C61 C62 1.491(9) . ?
C62 Cd3 2.685(6) 2_557 ?
C63 C64 1.406(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.404(9) . ?
C64 C66 1.471(9) . ?
C65 H65 0.9300 . ?
C67 C74 1.477(9) . ?
C68 C69 1.388(8) . ?
C68 C74 1.403(8) . ?
C68 H68 0.9300 . ?
C69 C71 1.375(9) . ?
C69 C70 1.499(8) . ?
C71 C72 1.408(8) . ?
C71 H71 0.9300 . ?
C72 C73 1.401(8) . ?
C72 C75 1.495(8) . ?
C73 C74 1.397(8) . ?
C73 H73 0.9300 . ?

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
N1 Cd1 N9 97.92(19) . . ?
N1 Cd1 O7 96.46(17) . . ?
N9 Cd1 O7 107.88(19) . . ?
N1 Cd1 O2 91.7(2) . . ?
N9 Cd1 O2 96.86(18) . . ?
O7 Cd1 O2 152.54(18) . . ?
N1 Cd1 O1 94.27(19) . . ?
N9 Cd1 O1 149.95(19) . . ?
O7 Cd1 O1 97.84(17) . . ?
O2 Cd1 O1 55.29(17) . . ?
N1 Cd1 O8 151.10(17) . . ?
N9 Cd1 O8 87.51(18) . . ?
O7 Cd1 O8 55.14(15) . . ?
O2 Cd1 O8 115.98(18) . . ?
O1 Cd1 O8 94.92(18) . . ?
O5 Cd2 N4 108.55(19) 1_545 2_656 ?
O5 Cd2 N12 95.1(2) 1_545 2_556 ?
N4 Cd2 N12 98.3(2) 2_656 2_556 ?
O5 Cd2 O13 146.97(18) 1_545 . ?
N4 Cd2 O13 99.80(18) 2_656 . ?
N12 Cd2 O13 97.3(2) 2_556 . ?
O5 Cd2 O12 92.12(18) 1_545 . ?
N4 Cd2 O12 147.30(19) 2_656 . ?
N12 Cd2 O12 104.96(19) 2_556 . ?
O13 Cd2 O12 55.10(16) . . ?
O9 Cd3 O11 109.2(2) . . ?
O9 Cd3 O4 142.1(2) . 2_557 ?
O11 Cd3 O4 91.83(19) . 2_557 ?
O9 Cd3 N5 100.8(2) . . ?
O11 Cd3 N5 91.76(19) . . ?
O4 Cd3 N5 110.00(19) 2_557 . ?
O9 Cd3 O3 103.7(2) . 2_557 ?
O11 Cd3 O3 145.73(18) . 2_557 ?
O4 Cd3 O3 55.24(16) 2_557 2_557 ?
N5 Cd3 O3 91.4(2) . 2_557 ?
O9 Cd3 O10 51.3(2) . . ?
O11 Cd3 O10 90.0(3) . . ?
O4 Cd3 O10 99.3(2) 2_557 . ?
N5 Cd3 O10 150.6(2) . . ?
O3 Cd3 O10 103.4(3) 2_557 . ?
O9 Cd3 C62 125.3(2) . 2_557 ?
O11 Cd3 C62 119.1(2) . 2_557 ?
O4 Cd3 C62 27.83(17) 2_557 2_557 ?
N5 Cd3 C62 101.72(19) . 2_557 ?
O3 Cd3 C62 27.41(17) 2_557 2_557 ?
O10 Cd3 C62 103.0(3) . 2_557 ?
C58 O1 Cd1 90.4(4) . . ?
C58 O2 Cd1 91.4(4) . . ?
C62 O3 Cd3 89.1(4) . 2_557 ?
C62 O4 Cd3 94.1(4) . 2_557 ?
C66 O5 Cd2 119.8(5) . 1_565 ?
C75 O7 Cd1 94.5(4) . . ?
C75 O8 Cd1 88.0(4) . . ?
C70 O9 Cd3 103.7(4) . . ?
C70 O10 Cd3 84.2(5) . . ?
C67 O12 Cd2 92.2(4) . . ?
C67 O13 Cd2 92.3(4) . . ?
C13 N1 C14 105.2(5) . . ?
C13 N1 Cd1 128.4(4) . . ?
C14 N1 Cd1 125.3(4) . . ?
C13 N2 C19 106.8(5) . . ?
C13 N2 C11 125.3(6) . . ?
C19 N2 C11 126.8(6) . . ?
C6 N3 C5 107.2(5) . . ?
C6 N3 C9 127.4(6) . . ?
C5 N3 C9 125.3(5) . . ?
C6 N4 C7 106.0(5) . . ?
C6 N4 Cd2 126.9(4) . 2_656 ?
C7 N4 Cd2 127.0(4) . 2_656 ?
C32 N5 C33 106.8(5) . . ?
C32 N5 Cd3 130.2(5) . . ?
C33 N5 Cd3 122.3(4) . . ?
C32 N6 C38 107.9(6) . . ?
C32 N6 C30 127.1(7) . . ?
C38 N6 C30 125.0(6) . . ?
C27 N7 C21 106.6(6) . . ?
C27 N7 C28 125.5(6) . . ?
C21 N7 C28 127.8(6) . . ?
C21 N8 C22 105.8(6) . . ?
C40 N9 C41 106.8(5) . . ?
C40 N9 Cd1 125.9(4) . . ?
C41 N9 Cd1 125.3(4) . . ?
C40 N10 C42 107.9(5) . . ?
C40 N10 C47 124.7(6) . . ?
C42 N10 C47 127.3(5) . . ?
C52 N11 C51 106.4(6) . . ?
C52 N11 C49 127.7(6) . . ?
C51 N11 C49 125.9(6) . . ?
C51 N12 C53 107.0(5) . . ?
C51 N12 Cd2 122.6(4) . 2_556 ?
C53 N12 Cd2 129.9(4) . 2_556 ?
C2 C1 C5 117.0(6) . . ?
C2 C1 H1 121.5 . . ?
C5 C1 H1 121.5 . . ?
C1 C2 C3 121.4(7) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 122.5(8) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C7 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
C7 C4 H4 120.9 . . ?
N3 C5 C1 132.7(6) . . ?
N3 C5 C7 105.5(5) . . ?
C1 C5 C7 121.7(6) . . ?
N4 C6 N3 113.0(6) . . ?
N4 C6 C8 122.8(6) . . ?
N3 C6 C8 124.2(6) . . ?
C4 C7 N4 132.7(6) . . ?
C4 C7 C5 119.0(6) . . ?
N4 C7 C5 108.3(6) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 113.3(5) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 113.8(6) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 110.9(6) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 112.5(6) . . ?
N1 C13 C12 125.6(6) . . ?
N2 C13 C12 121.8(6) . . ?
C15 C14 C19 120.6(6) . . ?
C15 C14 N1 130.2(6) . . ?
C19 C14 N1 109.2(5) . . ?
C14 C15 C16 118.0(6) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 122.3(7) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 117.6(7) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
N2 C19 C14 106.2(6) . . ?
N2 C19 C18 132.8(7) . . ?
C14 C19 C18 121.0(6) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 N7 111.6(6) . . ?
N8 C21 C20 126.8(8) . . ?
N7 C21 C20 121.5(8) . . ?
C23 C22 C27 120.9(7) . . ?
C23 C22 N8 129.2(7) . . ?
C27 C22 N8 109.8(6) . . ?
C24 C23 C22 117.6(7) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 120.5(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 121.3(8) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 118.6(8) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 N7 132.9(7) . . ?
C26 C27 C22 121.0(7) . . ?
N7 C27 C22 106.1(6) . . ?
N7 C28 C29 113.4(6) . . ?
N7 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N7 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 112.5(6) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N6 C30 C29 111.7(6) . . ?
N6 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
N6 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 N6 110.8(6) . . ?
N5 C32 C31 126.3(6) . . ?
N6 C32 C31 122.9(7) . . ?
N5 C33 C38 110.5(6) . . ?
N5 C33 C34 130.5(6) . . ?
C38 C33 C34 119.0(6) . . ?
C35 C34 C33 116.6(7) . . ?
C35 C34 H34 121.7 . . ?
C33 C34 H34 121.7 . . ?
C34 C35 C36 122.4(8) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 115.5(8) . . ?
C38 C37 H37 122.3 . . ?
C36 C37 H37 122.3 . . ?
C37 C38 N6 130.1(7) . . ?
C37 C38 C33 125.9(7) . . ?
N6 C38 C33 104.0(6) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N9 C40 N10 110.0(6) . . ?
N9 C40 C39 125.1(6) . . ?
N10 C40 C39 124.9(6) . . ?
C42 C41 N9 109.1(5) . . ?
C42 C41 C46 120.6(6) . . ?
N9 C41 C46 130.3(6) . . ?
C41 C42 N10 106.1(6) . . ?
C41 C42 C43 122.6(6) . . ?
N10 C42 C43 131.3(6) . . ?
C44 C43 C42 114.9(7) . . ?
C44 C43 H43 122.5 . . ?
C42 C43 H43 122.5 . . ?
C45 C44 C43 123.1(7) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C44 C45 C46 121.4(7) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 117.3(7) . . ?
C45 C46 H46 121.3 . . ?
C41 C46 H46 121.3 . . ?
N10 C47 C48 111.4(6) . . ?
N10 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N10 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 112.6(6) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
N11 C49 C48 112.0(6) . . ?
N11 C49 H49A 109.2 . . ?
C48 C49 H49A 109.2 . . ?
N11 C49 H49B 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N12 C51 N11 111.2(6) . . ?
N12 C51 C50 125.6(6) . . ?
N11 C51 C50 123.2(6) . . ?
N11 C52 C53 107.9(6) . . ?
N11 C52 C57 131.4(7) . . ?
C53 C52 C57 120.8(7) . . ?
C52 C53 C54 120.8(6) . . ?
C52 C53 N12 107.6(6) . . ?
C54 C53 N12 131.6(6) . . ?
C55 C54 C53 117.8(7) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C56 C55 C54 121.3(8) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C57 121.1(7) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C52 118.1(7) . . ?
C56 C57 H57 120.9 . . ?
C52 C57 H57 120.9 . . ?
O1 C58 O2 122.1(6) . . ?
O1 C58 C59 119.7(6) . . ?
O2 C58 C59 118.2(6) . . ?
C65 C59 C60 119.4(6) . . ?
C65 C59 C58 119.7(6) . . ?
C60 C59 C58 120.8(6) . . ?
C61 C60 C59 121.2(5) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C63 C61 C60 119.1(5) . . ?
C63 C61 C62 120.0(5) . . ?
C60 C61 C62 120.9(5) . . ?
O3 C62 O4 121.6(6) . . ?
O3 C62 C61 119.9(6) . . ?
O4 C62 C61 118.5(6) . . ?
O3 C62 Cd3 63.5(4) . 2_557 ?
O4 C62 Cd3 58.1(3) . 2_557 ?
C61 C62 Cd3 176.5(4) . 2_557 ?
C61 C63 C64 121.2(6) . . ?
C61 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 C66 120.3(6) . . ?
C63 C64 C66 121.5(6) . . ?
C59 C65 C64 120.7(6) . . ?
C59 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
O6 C66 O5 123.9(7) . . ?
O6 C66 C64 120.0(7) . . ?
O5 C66 C64 116.2(7) . . ?
O12 C67 O13 120.2(6) . . ?
O12 C67 C74 119.8(6) . . ?
O13 C67 C74 119.9(6) . . ?
C69 C68 C74 120.3(6) . . ?
C69 C68 H68 119.9 . . ?
C74 C68 H68 119.9 . . ?
C71 C69 C68 120.6(6) . . ?
C71 C69 C70 118.0(6) . . ?
C68 C69 C70 121.4(6) . . ?
O10 C70 O9 120.3(7) . . ?
O10 C70 C69 121.2(7) . . ?
O9 C70 C69 118.4(6) . . ?
C69 C71 C72 120.2(6) . . ?
C69 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 118.9(6) . . ?
C73 C72 C75 121.7(5) . . ?
C71 C72 C75 119.4(5) . . ?
C74 C73 C72 120.8(6) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C68 118.9(6) . . ?
C73 C74 C67 119.3(5) . . ?
C68 C74 C67 121.8(5) . . ?
O7 C75 O8 122.3(6) . . ?
O7 C75 C72 119.5(5) . . ?
O8 C75 C72 118.2(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
N1 Cd1 O1 C58 84.1(4) . . . . ?
N9 Cd1 O1 C58 -29.8(6) . . . . ?
O7 Cd1 O1 C58 -178.7(4) . . . . ?
O2 Cd1 O1 C58 -4.9(4) . . . . ?
O8 Cd1 O1 C58 -123.3(4) . . . . ?
N1 Cd1 O2 C58 -89.2(4) . . . . ?
N9 Cd1 O2 C58 172.6(4) . . . . ?
O7 Cd1 O2 C58 18.2(7) . . . . ?
O1 Cd1 O2 C58 4.9(4) . . . . ?
O8 Cd1 O2 C58 82.1(4) . . . . ?
N1 Cd1 O7 C75 -174.1(4) . . . . ?
N9 Cd1 O7 C75 -73.6(4) . . . . ?
O2 Cd1 O7 C75 79.6(5) . . . . ?
O1 Cd1 O7 C75 90.6(4) . . . . ?
O8 Cd1 O7 C75 0.1(4) . . . . ?
N1 Cd1 O8 C75 11.8(6) . . . . ?
N9 Cd1 O8 C75 113.8(4) . . . . ?
O7 Cd1 O8 C75 -0.1(3) . . . . ?
O2 Cd1 O8 C75 -149.8(3) . . . . ?
O1 Cd1 O8 C75 -96.2(4) . . . . ?
O11 Cd3 O9 C70 77.6(6) . . . . ?
O4 Cd3 O9 C70 -42.5(7) 2_557 . . . ?
N5 Cd3 O9 C70 173.3(5) . . . . ?
O3 Cd3 O9 C70 -92.6(5) 2_557 . . . ?
O10 Cd3 O9 C70 3.8(5) . . . . ?
C62 Cd3 O9 C70 -73.9(6) 2_557 . . . ?
O9 Cd3 O10 C70 -3.8(5) . . . . ?
O11 Cd3 O10 C70 -118.7(7) . . . . ?
O4 Cd3 O10 C70 149.4(6) 2_557 . . . ?
N5 Cd3 O10 C70 -25.2(10) . . . . ?
O3 Cd3 O10 C70 93.2(6) 2_557 . . . ?
C62 Cd3 O10 C70 121.3(6) 2_557 . . . ?
O5 Cd2 O12 C67 177.7(4) 1_545 . . . ?
N4 Cd2 O12 C67 47.4(6) 2_656 . . . ?
N12 Cd2 O12 C67 -86.5(4) 2_556 . . . ?
O13 Cd2 O12 C67 2.0(4) . . . . ?
O5 Cd2 O13 C67 -10.0(6) 1_545 . . . ?
N4 Cd2 O13 C67 -159.0(4) 2_656 . . . ?
N12 Cd2 O13 C67 101.2(4) 2_556 . . . ?
O12 Cd2 O13 C67 -2.0(4) . . . . ?
N9 Cd1 N1 C13 33.6(5) . . . . ?
O7 Cd1 N1 C13 142.8(5) . . . . ?
O2 Cd1 N1 C13 -63.5(5) . . . . ?
O1 Cd1 N1 C13 -118.8(5) . . . . ?
O8 Cd1 N1 C13 132.9(5) . . . . ?
N9 Cd1 N1 C14 -132.2(5) . . . . ?
O7 Cd1 N1 C14 -23.1(5) . . . . ?
O2 Cd1 N1 C14 130.6(5) . . . . ?
O1 Cd1 N1 C14 75.3(5) . . . . ?
O8 Cd1 N1 C14 -33.0(7) . . . . ?
O9 Cd3 N5 C32 -12.8(6) . . . . ?
O11 Cd3 N5 C32 97.1(6) . . . . ?
O4 Cd3 N5 C32 -170.3(6) 2_557 . . . ?
O3 Cd3 N5 C32 -117.0(6) 2_557 . . . ?
O10 Cd3 N5 C32 4.0(9) . . . . ?
C62 Cd3 N5 C32 -142.6(6) 2_557 . . . ?
O9 Cd3 N5 C33 178.1(5) . . . . ?
O11 Cd3 N5 C33 -72.0(5) . . . . ?
O4 Cd3 N5 C33 20.6(5) 2_557 . . . ?
O3 Cd3 N5 C33 73.8(5) 2_557 . . . ?
O10 Cd3 N5 C33 -165.1(6) . . . . ?
C62 Cd3 N5 C33 48.2(5) 2_557 . . . ?
N1 Cd1 N9 C40 -128.2(5) . . . . ?
O7 Cd1 N9 C40 132.3(5) . . . . ?
O2 Cd1 N9 C40 -35.6(5) . . . . ?
O1 Cd1 N9 C40 -15.2(7) . . . . ?
O8 Cd1 N9 C40 80.3(5) . . . . ?
N1 Cd1 N9 C41 33.5(5) . . . . ?
O7 Cd1 N9 C41 -65.9(5) . . . . ?
O2 Cd1 N9 C41 126.1(5) . . . . ?
O1 Cd1 N9 C41 146.5(5) . . . . ?
O8 Cd1 N9 C41 -118.0(5) . . . . ?
C5 C1 C2 C3 0.2(13) . . . . ?
C1 C2 C3 C4 0.3(16) . . . . ?
C2 C3 C4 C7 0.7(14) . . . . ?
C6 N3 C5 C1 178.0(7) . . . . ?
C9 N3 C5 C1 -4.1(11) . . . . ?
C6 N3 C5 C7 1.3(7) . . . . ?
C9 N3 C5 C7 179.2(6) . . . . ?
C2 C1 C5 N3 -177.9(7) . . . . ?
C2 C1 C5 C7 -1.7(11) . . . . ?
C7 N4 C6 N3 -0.4(7) . . . . ?
Cd2 N4 C6 N3 -176.3(4) 2_656 . . . ?
C7 N4 C6 C8 178.2(6) . . . . ?
Cd2 N4 C6 C8 2.3(9) 2_656 . . . ?
C5 N3 C6 N4 -0.6(7) . . . . ?
C9 N3 C6 N4 -178.4(6) . . . . ?
C5 N3 C6 C8 -179.2(6) . . . . ?
C9 N3 C6 C8 3.0(10) . . . . ?
C3 C4 C7 N4 179.7(8) . . . . ?
C3 C4 C7 C5 -2.1(12) . . . . ?
C6 N4 C7 C4 179.6(8) . . . . ?
Cd2 N4 C7 C4 -4.5(12) 2_656 . . . ?
C6 N4 C7 C5 1.3(7) . . . . ?
Cd2 N4 C7 C5 177.1(4) 2_656 . . . ?
N3 C5 C7 C4 179.8(7) . . . . ?
C1 C5 C7 C4 2.7(11) . . . . ?
N3 C5 C7 N4 -1.6(7) . . . . ?
C1 C5 C7 N4 -178.7(6) . . . . ?
C6 N3 C9 C10 -86.7(8) . . . . ?
C5 N3 C9 C10 95.8(8) . . . . ?
N3 C9 C10 C11 -68.7(8) . . . . ?
C13 N2 C11 C10 -83.0(8) . . . . ?
C19 N2 C11 C10 83.5(8) . . . . ?
C9 C10 C11 N2 -175.7(6) . . . . ?
C14 N1 C13 N2 -1.3(7) . . . . ?
Cd1 N1 C13 N2 -169.4(4) . . . . ?
C14 N1 C13 C12 -178.2(6) . . . . ?
Cd1 N1 C13 C12 13.7(9) . . . . ?
C19 N2 C13 N1 1.9(7) . . . . ?
C11 N2 C13 N1 170.6(6) . . . . ?
C19 N2 C13 C12 179.0(6) . . . . ?
C11 N2 C13 C12 -12.3(10) . . . . ?
C13 N1 C14 C15 178.3(6) . . . . ?
Cd1 N1 C14 C15 -13.1(9) . . . . ?
C13 N1 C14 C19 0.2(7) . . . . ?
Cd1 N1 C14 C19 168.8(4) . . . . ?
C19 C14 C15 C16 -1.2(9) . . . . ?
N1 C14 C15 C16 -179.1(6) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C15 C16 C17 C18 -2.0(12) . . . . ?
C16 C17 C18 C19 2.5(13) . . . . ?
C13 N2 C19 C14 -1.6(7) . . . . ?
C11 N2 C19 C14 -170.1(6) . . . . ?
C13 N2 C19 C18 179.4(8) . . . . ?
C11 N2 C19 C18 10.9(13) . . . . ?
C15 C14 C19 N2 -177.4(6) . . . . ?
N1 C14 C19 N2 0.9(7) . . . . ?
C15 C14 C19 C18 1.7(10) . . . . ?
N1 C14 C19 C18 -180.0(7) . . . . ?
C17 C18 C19 N2 176.5(8) . . . . ?
C17 C18 C19 C14 -2.3(12) . . . . ?
C22 N8 C21 N7 -1.4(8) . . . . ?
C22 N8 C21 C20 -177.4(7) . . . . ?
C27 N7 C21 N8 1.0(7) . . . . ?
C28 N7 C21 N8 -176.9(6) . . . . ?
C27 N7 C21 C20 177.3(6) . . . . ?
C28 N7 C21 C20 -0.7(10) . . . . ?
C21 N8 C22 C23 177.6(7) . . . . ?
C21 N8 C22 C27 1.2(8) . . . . ?
C27 C22 C23 C24 -2.7(10) . . . . ?
N8 C22 C23 C24 -178.7(7) . . . . ?
C22 C23 C24 C25 1.9(11) . . . . ?
C23 C24 C25 C26 1.3(12) . . . . ?
C24 C25 C26 C27 -3.7(11) . . . . ?
C25 C26 C27 N7 179.9(7) . . . . ?
C25 C26 C27 C22 3.0(10) . . . . ?
C21 N7 C27 C26 -177.4(7) . . . . ?
C28 N7 C27 C26 0.6(11) . . . . ?
C21 N7 C27 C22 -0.2(7) . . . . ?
C28 N7 C27 C22 177.8(6) . . . . ?
C23 C22 C27 C26 0.3(10) . . . . ?
N8 C22 C27 C26 177.0(6) . . . . ?
C23 C22 C27 N7 -177.4(6) . . . . ?
N8 C22 C27 N7 -0.6(7) . . . . ?
C27 N7 C28 C29 100.4(8) . . . . ?
C21 N7 C28 C29 -82.0(9) . . . . ?
N7 C28 C29 C30 -57.7(9) . . . . ?
C32 N6 C30 C29 -89.7(9) . . . . ?
C38 N6 C30 C29 88.0(8) . . . . ?
C28 C29 C30 N6 -172.8(7) . . . . ?
C33 N5 C32 N6 0.9(8) . . . . ?
Cd3 N5 C32 N6 -169.5(4) . . . . ?
C33 N5 C32 C31 -179.7(8) . . . . ?
Cd3 N5 C32 C31 9.9(11) . . . . ?
C38 N6 C32 N5 -0.3(8) . . . . ?
C30 N6 C32 N5 177.8(6) . . . . ?
C38 N6 C32 C31 -179.6(7) . . . . ?
C30 N6 C32 C31 -1.6(12) . . . . ?
C32 N5 C33 C38 -1.3(8) . . . . ?
Cd3 N5 C33 C38 170.1(4) . . . . ?
C32 N5 C33 C34 178.2(7) . . . . ?
Cd3 N5 C33 C34 -10.5(10) . . . . ?
N5 C33 C34 C35 178.2(7) . . . . ?
C38 C33 C34 C35 -2.4(10) . . . . ?
C33 C34 C35 C36 2.4(12) . . . . ?
C34 C35 C36 C37 -0.5(13) . . . . ?
C35 C36 C37 C38 -1.5(12) . . . . ?
C36 C37 C38 N6 -179.9(7) . . . . ?
C36 C37 C38 C33 1.4(11) . . . . ?
C32 N6 C38 C37 -179.4(7) . . . . ?
C30 N6 C38 C37 2.5(11) . . . . ?
C32 N6 C38 C33 -0.5(7) . . . . ?
C30 N6 C38 C33 -178.6(6) . . . . ?
N5 C33 C38 C37 -180.0(6) . . . . ?
C34 C33 C38 C37 0.5(10) . . . . ?
N5 C33 C38 N6 1.1(7) . . . . ?
C34 C33 C38 N6 -178.4(6) . . . . ?
C41 N9 C40 N10 0.2(7) . . . . ?
Cd1 N9 C40 N10 164.7(4) . . . . ?
C41 N9 C40 C39 179.8(7) . . . . ?
Cd1 N9 C40 C39 -15.7(10) . . . . ?
C42 N10 C40 N9 -0.5(7) . . . . ?
C47 N10 C40 N9 -178.3(6) . . . . ?
C42 N10 C40 C39 179.9(7) . . . . ?
C47 N10 C40 C39 2.1(11) . . . . ?
C40 N9 C41 C42 0.2(7) . . . . ?
Cd1 N9 C41 C42 -164.4(4) . . . . ?
C40 N9 C41 C46 -179.4(7) . . . . ?
Cd1 N9 C41 C46 16.0(10) . . . . ?
N9 C41 C42 N10 -0.5(7) . . . . ?
C46 C41 C42 N10 179.1(6) . . . . ?
N9 C41 C42 C43 178.1(6) . . . . ?
C46 C41 C42 C43 -2.3(10) . . . . ?
C40 N10 C42 C41 0.6(7) . . . . ?
C47 N10 C42 C41 178.3(6) . . . . ?
C40 N10 C42 C43 -177.8(7) . . . . ?
C47 N10 C42 C43 -0.1(11) . . . . ?
C41 C42 C43 C44 2.1(10) . . . . ?
N10 C42 C43 C44 -179.6(7) . . . . ?
C42 C43 C44 C45 -0.5(12) . . . . ?
C43 C44 C45 C46 -1.1(13) . . . . ?
C44 C45 C46 C41 1.0(11) . . . . ?
C42 C41 C46 C45 0.6(10) . . . . ?
N9 C41 C46 C45 -179.8(7) . . . . ?
C40 N10 C47 C48 84.8(8) . . . . ?
C42 N10 C47 C48 -92.6(8) . . . . ?
N10 C47 C48 C49 -170.5(6) . . . . ?
C52 N11 C49 C48 -102.2(8) . . . . ?
C51 N11 C49 C48 74.8(9) . . . . ?
C47 C48 C49 N11 62.7(8) . . . . ?
C53 N12 C51 N11 0.5(7) . . . . ?
Cd2 N12 C51 N11 -172.4(4) 2_556 . . . ?
C53 N12 C51 C50 179.3(7) . . . . ?
Cd2 N12 C51 C50 6.3(10) 2_556 . . . ?
C52 N11 C51 N12 -0.4(7) . . . . ?
C49 N11 C51 N12 -177.9(6) . . . . ?
C52 N11 C51 C50 -179.1(7) . . . . ?
C49 N11 C51 C50 3.4(10) . . . . ?
C51 N11 C52 C53 0.1(7) . . . . ?
C49 N11 C52 C53 177.5(6) . . . . ?
C51 N11 C52 C57 178.3(7) . . . . ?
C49 N11 C52 C57 -4.3(12) . . . . ?
N11 C52 C53 C54 -178.9(6) . . . . ?
C57 C52 C53 C54 2.7(11) . . . . ?
N11 C52 C53 N12 0.3(7) . . . . ?
C57 C52 C53 N12 -178.2(6) . . . . ?
C51 N12 C53 C52 -0.5(7) . . . . ?
Cd2 N12 C53 C52 171.8(4) 2_556 . . . ?
C51 N12 C53 C54 178.5(8) . . . . ?
Cd2 N12 C53 C54 -9.2(11) 2_556 . . . ?
C52 C53 C54 C55 -1.7(12) . . . . ?
N12 C53 C54 C55 179.4(8) . . . . ?
C53 C54 C55 C56 0.1(14) . . . . ?
C54 C55 C56 C57 0.4(14) . . . . ?
C55 C56 C57 C52 0.6(12) . . . . ?
N11 C52 C57 C56 179.9(7) . . . . ?
C53 C52 C57 C56 -2.1(11) . . . . ?
Cd1 O1 C58 O2 8.9(7) . . . . ?
Cd1 O1 C58 C59 -169.2(5) . . . . ?
Cd1 O2 C58 O1 -9.0(7) . . . . ?
Cd1 O2 C58 C59 169.1(5) . . . . ?
O1 C58 C59 C65 154.1(6) . . . . ?
O2 C58 C59 C65 -24.1(9) . . . . ?
O1 C58 C59 C60 -24.2(9) . . . . ?
O2 C58 C59 C60 157.6(6) . . . . ?
C65 C59 C60 C61 2.3(9) . . . . ?
C58 C59 C60 C61 -179.5(5) . . . . ?
C59 C60 C61 C63 -1.0(9) . . . . ?
C59 C60 C61 C62 -179.3(5) . . . . ?
Cd3 O3 C62 O4 0.6(7) 2_557 . . . ?
Cd3 O3 C62 C61 -179.2(5) 2_557 . . . ?
Cd3 O4 C62 O3 -0.6(7) 2_557 . . . ?
Cd3 O4 C62 C61 179.2(5) 2_557 . . . ?
C63 C61 C62 O3 -173.9(6) . . . . ?
C60 C61 C62 O3 4.5(9) . . . . ?
C63 C61 C62 O4 6.3(9) . . . . ?
C60 C61 C62 O4 -175.4(6) . . . . ?
C63 C61 C62 Cd3 17(8) . . . 2_557 ?
C60 C61 C62 Cd3 -164(7) . . . 2_557 ?
C60 C61 C63 C64 -2.7(9) . . . . ?
C62 C61 C63 C64 175.6(5) . . . . ?
C61 C63 C64 C65 5.0(9) . . . . ?
C61 C63 C64 C66 -176.0(6) . . . . ?
C60 C59 C65 C64 0.0(9) . . . . ?
C58 C59 C65 C64 -178.2(5) . . . . ?
C63 C64 C65 C59 -3.6(9) . . . . ?
C66 C64 C65 C59 177.4(6) . . . . ?
Cd2 O5 C66 O6 -5.4(9) 1_565 . . . ?
Cd2 O5 C66 C64 174.7(4) 1_565 . . . ?
C65 C64 C66 O6 -20.6(10) . . . . ?
C63 C64 C66 O6 160.4(7) . . . . ?
C65 C64 C66 O5 159.2(6) . . . . ?
C63 C64 C66 O5 -19.8(9) . . . . ?
Cd2 O12 C67 O13 -3.6(7) . . . . ?
Cd2 O12 C67 C74 173.0(5) . . . . ?
Cd2 O13 C67 O12 3.6(7) . . . . ?
Cd2 O13 C67 C74 -173.0(5) . . . . ?
C74 C68 C69 C71 -5.0(10) . . . . ?
C74 C68 C69 C70 174.6(6) . . . . ?
Cd3 O10 C70 O9 6.1(9) . . . . ?
Cd3 O10 C70 C69 -172.5(7) . . . . ?
Cd3 O9 C70 O10 -7.4(11) . . . . ?
Cd3 O9 C70 C69 171.2(5) . . . . ?
C71 C69 C70 O10 169.6(9) . . . . ?
C68 C69 C70 O10 -10.1(12) . . . . ?
C71 C69 C70 O9 -9.0(10) . . . . ?
C68 C69 C70 O9 171.4(7) . . . . ?
C68 C69 C71 C72 6.4(9) . . . . ?
C70 C69 C71 C72 -173.2(6) . . . . ?
C69 C71 C72 C73 -4.1(9) . . . . ?
C69 C71 C72 C75 177.5(5) . . . . ?
C71 C72 C73 C74 0.5(9) . . . . ?
C75 C72 C73 C74 178.8(5) . . . . ?
C72 C73 C74 C68 0.9(9) . . . . ?
C72 C73 C74 C67 -179.3(5) . . . . ?
C69 C68 C74 C73 1.3(9) . . . . ?
C69 C68 C74 C67 -178.5(6) . . . . ?
O12 C67 C74 C73 -170.8(6) . . . . ?
O13 C67 C74 C73 5.8(9) . . . . ?
O12 C67 C74 C68 9.0(10) . . . . ?
O13 C67 C74 C68 -174.4(6) . . . . ?
Cd1 O7 C75 O8 -0.2(7) . . . . ?
Cd1 O7 C75 C72 179.1(5) . . . . ?
Cd1 O8 C75 O7 0.2(6) . . . . ?
Cd1 O8 C75 C72 -179.1(5) . . . . ?
C73 C72 C75 O7 -164.8(6) . . . . ?
C71 C72 C75 O7 13.4(9) . . . . ?
C73 C72 C75 O8 14.4(9) . . . . ?
C71 C72 C75 O8 -167.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 979664'
#######################################################################
#
#                 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         'C28 H23 N4 O7 Zn2, O'
_chemical_formula_sum            'C28 H26 N4 O8 Zn2'
_chemical_formula_weight         677.27

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'
Zn Zn 0.2839 1.4301 '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
_symmetry_space_group_name_Hall  '-P 2ybc'
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                   11.650(2)
_cell_length_b                   15.490(3)
_cell_length_c                   17.108(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.37(2)
_cell_angle_gamma                90.00
_cell_volume                     2789.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_T_max  0.6958
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28816
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.49
_reflns_number_total             5186
_reflns_number_gt                4679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.2500P)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         5186
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.3213
_refine_ls_wR_factor_gt          0.3068
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Zn1 Zn 0.60331(8) 1.03847(6) 0.28258(5) 0.0318(4) Uani 1 1 d . . .
Zn2 Zn 0.37598(8) 0.99720(5) 0.09391(5) 0.0281(4) Uani 1 1 d . . .
O1 O 0.4659(5) 0.9608(3) 0.2139(3) 0.0336(12) Uani 1 1 d . . .
O2 O 0.3531(5) 0.8963(3) 0.0191(3) 0.0306(12) Uani 1 1 d . . .
O3 O 0.5154(6) 0.8278(4) 0.1249(4) 0.0561(18) Uani 1 1 d . . .
O4 O 0.3096(7) 0.6936(5) 0.1063(4) 0.0601(19) Uani 1 1 d . . .
O5 O 0.4540(6) 0.5883(4) 0.1361(4) 0.0465(15) Uani 1 1 d . . .
O6 O 0.5329(5) 0.9066(4) -0.0658(4) 0.0418(14) Uani 1 1 d . . .
O7 O 0.3799(7) 0.8819(4) -0.1990(4) 0.061(2) Uani 1 1 d . . .
O8 O 0.7484(9) 0.7343(8) 0.6661(8) 0.125(4) Uani 1 1 d . . .
N1 N 0.7777(7) 0.9863(4) 0.3411(5) 0.0363(16) Uani 1 1 d . . .
N2 N 0.9363(6) 0.8957(4) 0.4093(4) 0.0334(15) Uani 1 1 d . . .
N3 N 0.9608(5) 0.6227(4) 0.4386(4) 0.0317(14) Uani 1 1 d . . .
N4 N 0.7925(6) 0.5555(4) 0.4395(4) 0.0322(14) Uani 1 1 d . . .
C1 C 0.7850(9) 0.5842(6) 0.2931(6) 0.045(2) Uani 1 1 d . . .
H1A H 0.6973 0.5682 0.2728 0.068 Uiso 1 1 calc R . .
H1B H 0.8277 0.5430 0.2730 0.068 Uiso 1 1 calc R . .
H1C H 0.7907 0.6405 0.2714 0.068 Uiso 1 1 calc R . .
C2 C 0.8456(7) 0.5858(5) 0.3889(5) 0.0317(17) Uani 1 1 d . . .
C3 C 0.8784(8) 0.5739(4) 0.5253(5) 0.0322(17) Uani 1 1 d . . .
C4 C 0.8680(9) 0.5558(6) 0.6018(6) 0.046(2) Uani 1 1 d . . .
H4 H 0.7972 0.5284 0.6021 0.055 Uiso 1 1 calc R . .
C5 C 0.9720(11) 0.5819(6) 0.6791(7) 0.059(3) Uani 1 1 d . . .
H5 H 0.9712 0.5699 0.7321 0.071 Uiso 1 1 calc R . .
C6 C 1.0761(10) 0.6254(6) 0.6771(6) 0.057(3) Uani 1 1 d . . .
H6 H 1.1414 0.6430 0.7292 0.069 Uiso 1 1 calc R . .
C7 C 1.0859(9) 0.6433(6) 0.6006(5) 0.048(2) Uani 1 1 d . . .
H7 H 1.1554 0.6720 0.5997 0.057 Uiso 1 1 calc R . .
C8 C 0.9848(7) 0.6154(5) 0.5258(6) 0.0352(18) Uani 1 1 d . . .
C9 C 1.0478(8) 0.6640(6) 0.4071(6) 0.043(2) Uani 1 1 d . . .
H9A H 1.0490 0.6300 0.3598 0.051 Uiso 1 1 calc R . .
H9B H 1.1331 0.6640 0.4534 0.051 Uiso 1 1 calc R . .
C10 C 1.0035(7) 0.8145(5) 0.4477(5) 0.0371(18) Uani 1 1 d . . .
H10A H 0.9590 0.7843 0.4762 0.045 Uiso 1 1 calc R . .
H10B H 1.0888 0.8274 0.4906 0.045 Uiso 1 1 calc R . .
C11 C 1.0100(7) 0.7567(5) 0.3761(6) 0.0378(18) Uani 1 1 d . . .
H11A H 0.9277 0.7564 0.3265 0.045 Uiso 1 1 calc R . .
H11B H 1.0713 0.7807 0.3576 0.045 Uiso 1 1 calc R . .
C12 C 0.7137(8) 0.8395(6) 0.3715(7) 0.052(2) Uani 1 1 d . . .
H12A H 0.6434 0.8662 0.3774 0.078 Uiso 1 1 calc R . .
H12B H 0.7541 0.7991 0.4178 0.078 Uiso 1 1 calc R . .
H12C H 0.6834 0.8097 0.3171 0.078 Uiso 1 1 calc R . .
C13 C 0.8091(7) 0.9086(5) 0.3750(6) 0.0379(19) Uani 1 1 d . . .
C14 C 0.9927(8) 0.9700(5) 0.4015(5) 0.0350(18) Uani 1 1 d . . .
C15 C 1.1171(8) 0.9927(6) 0.4226(6) 0.043(2) Uani 1 1 d . . .
H15 H 1.1830 0.9538 0.4504 0.052 Uiso 1 1 calc R . .
C16 C 1.1414(9) 1.0756(7) 0.4011(7) 0.056(3) Uani 1 1 d . . .
H16 H 1.2244 1.0923 0.4145 0.067 Uiso 1 1 calc R . .
C17 C 1.0415(9) 1.1337(6) 0.3594(7) 0.055(2) Uani 1 1 d . . .
H17 H 1.0593 1.1893 0.3471 0.065 Uiso 1 1 calc R . .
C18 C 0.9170(8) 1.1097(6) 0.3362(6) 0.043(2) Uani 1 1 d . . .
H18 H 0.8511 1.1482 0.3071 0.052 Uiso 1 1 calc R . .
C19 C 0.8911(7) 1.0276(5) 0.3567(5) 0.0298(16) Uani 1 1 d . . .
C20 C 0.4309(6) 0.8333(4) 0.0488(4) 0.0244(15) Uani 1 1 d . . .
C21 C 0.4182(6) 0.7608(4) -0.0120(4) 0.0235(14) Uani 1 1 d . . .
C22 C 0.4092(6) 0.6759(5) 0.0128(5) 0.0286(16) Uani 1 1 d . . .
C23 C 0.3894(8) 0.6533(5) 0.0924(5) 0.0363(18) Uani 1 1 d . . .
C24 C 0.4062(7) 0.6063(5) -0.0423(6) 0.0381(19) Uani 1 1 d . . .
H24 H 0.4062 0.5498 -0.0240 0.046 Uiso 1 1 calc R . .
C25 C 0.4032(8) 0.6217(5) -0.1239(6) 0.0380(19) Uani 1 1 d . . .
H25 H 0.3988 0.5761 -0.1605 0.046 Uiso 1 1 calc R . .
C26 C 0.4071(7) 0.7071(5) -0.1490(6) 0.0374(18) Uani 1 1 d . . .
H26 H 0.4000 0.7186 -0.2042 0.045 Uiso 1 1 calc R . .
C27 C 0.4214(6) 0.7753(5) -0.0923(4) 0.0284(16) Uani 1 1 d . . .
C28 C 0.4442(7) 0.8624(5) -0.1216(5) 0.0307(16) 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
Zn1 O5 1.942(6) 2_655 ?
Zn1 O1 1.944(5) . ?
Zn1 O7 1.961(6) 3_675 ?
Zn1 N1 2.010(7) . ?
Zn2 O1 1.946(5) . ?
Zn2 O2 1.964(5) . ?
Zn2 O6 2.004(6) 3_675 ?
Zn2 N4 2.008(6) 2_655 ?
O2 C20 1.281(8) . ?
O3 C20 1.255(9) . ?
O4 C23 1.224(10) . ?
O5 C23 1.288(10) . ?
O5 Zn1 1.942(6) 2_645 ?
O6 C28 1.265(9) . ?
O6 Zn2 2.004(6) 3_675 ?
O7 C28 1.247(9) . ?
O7 Zn1 1.961(6) 3_675 ?
N1 C13 1.318(11) . ?
N1 C19 1.387(11) . ?
N2 C13 1.354(10) . ?
N2 C14 1.361(10) . ?
N2 C10 1.478(10) . ?
N3 C2 1.368(10) . ?
N3 C8 1.400(11) . ?
N3 C9 1.481(10) . ?
N4 C2 1.345(10) . ?
N4 C3 1.408(10) . ?
N4 Zn2 2.008(6) 2_645 ?
C1 C2 1.482(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C8 1.393(11) . ?
C3 C4 1.394(12) . ?
C4 C5 1.417(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(11) . ?
C7 H7 0.9300 . ?
C9 C11 1.529(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.545(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.527(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.380(12) . ?
C14 C19 1.417(11) . ?
C15 C16 1.398(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(11) . ?
C18 H18 0.9300 . ?
C20 C21 1.494(9) . ?
C21 C22 1.400(10) . ?
C21 C27 1.407(9) . ?
C22 C24 1.423(11) . ?
C22 C23 1.517(10) . ?
C24 C25 1.401(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.503(10) . ?

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
O5 Zn1 O1 103.4(2) 2_655 . ?
O5 Zn1 O7 116.4(3) 2_655 3_675 ?
O1 Zn1 O7 105.2(2) . 3_675 ?
O5 Zn1 N1 112.8(3) 2_655 . ?
O1 Zn1 N1 116.6(3) . . ?
O7 Zn1 N1 102.7(3) 3_675 . ?
O1 Zn2 O2 108.6(2) . . ?
O1 Zn2 O6 111.6(2) . 3_675 ?
O2 Zn2 O6 111.9(2) . 3_675 ?
O1 Zn2 N4 116.7(3) . 2_655 ?
O2 Zn2 N4 109.2(2) . 2_655 ?
O6 Zn2 N4 98.7(3) 3_675 2_655 ?
Zn1 O1 Zn2 112.9(3) . . ?
C20 O2 Zn2 118.3(4) . . ?
C23 O5 Zn1 115.6(5) . 2_645 ?
C28 O6 Zn2 124.4(5) . 3_675 ?
C28 O7 Zn1 136.4(6) . 3_675 ?
C13 N1 C19 105.9(6) . . ?
C13 N1 Zn1 128.1(6) . . ?
C19 N1 Zn1 125.9(5) . . ?
C13 N2 C14 108.5(7) . . ?
C13 N2 C10 126.3(7) . . ?
C14 N2 C10 125.2(7) . . ?
C2 N3 C8 108.8(6) . . ?
C2 N3 C9 126.6(7) . . ?
C8 N3 C9 124.5(7) . . ?
C2 N4 C3 106.4(6) . . ?
C2 N4 Zn2 129.6(5) . 2_645 ?
C3 N4 Zn2 124.0(5) . 2_645 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C2 N3 110.2(7) . . ?
N4 C2 C1 125.0(7) . . ?
N3 C2 C1 124.7(7) . . ?
C8 C3 C4 121.5(8) . . ?
C8 C3 N4 109.4(7) . . ?
C4 C3 N4 129.1(8) . . ?
C3 C4 C5 115.8(9) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
C6 C5 C4 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 122.7(9) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C8 C7 C6 115.3(9) . . ?
C8 C7 H7 122.4 . . ?
C6 C7 H7 122.4 . . ?
C7 C8 C3 123.4(9) . . ?
C7 C8 N3 131.4(8) . . ?
C3 C8 N3 105.1(6) . . ?
N3 C9 C11 113.0(6) . . ?
N3 C9 H9A 109.0 . . ?
C11 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C11 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 109.7(6) . . ?
N2 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C9 C11 C10 111.9(7) . . ?
C9 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C9 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 111.8(7) . . ?
N1 C13 C12 124.3(7) . . ?
N2 C13 C12 123.8(7) . . ?
N2 C14 C15 133.4(8) . . ?
N2 C14 C19 105.0(7) . . ?
C15 C14 C19 121.4(8) . . ?
C14 C15 C16 118.2(8) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.9(9) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 N1 131.9(7) . . ?
C18 C19 C14 119.5(8) . . ?
N1 C19 C14 108.6(7) . . ?
O3 C20 O2 124.7(6) . . ?
O3 C20 C21 118.2(6) . . ?
O2 C20 C21 117.1(6) . . ?
C22 C21 C27 118.8(7) . . ?
C22 C21 C20 119.5(6) . . ?
C27 C21 C20 121.6(6) . . ?
C21 C22 C24 119.6(7) . . ?
C21 C22 C23 123.3(7) . . ?
C24 C22 C23 116.8(7) . . ?
O4 C23 O5 126.1(8) . . ?
O4 C23 C22 118.5(7) . . ?
O5 C23 C22 115.2(7) . . ?
C25 C24 C22 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C22 C24 H24 119.5 . . ?
C26 C25 C24 118.4(8) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C21 120.8(7) . . ?
C26 C27 C28 115.7(6) . . ?
C21 C27 C28 123.4(6) . . ?
O7 C28 O6 126.5(7) . . ?
O7 C28 C27 117.3(7) . . ?
O6 C28 C27 116.0(6) . . ?

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 Zn1 O1 Zn2 113.4(3) 2_655 . . . ?
O7 Zn1 O1 Zn2 -9.2(4) 3_675 . . . ?
N1 Zn1 O1 Zn2 -122.3(3) . . . . ?
O2 Zn2 O1 Zn1 134.2(3) . . . . ?
O6 Zn2 O1 Zn1 10.5(4) 3_675 . . . ?
N4 Zn2 O1 Zn1 -101.9(3) 2_655 . . . ?
O1 Zn2 O2 C20 -24.6(6) . . . . ?
O6 Zn2 O2 C20 99.0(5) 3_675 . . . ?
N4 Zn2 O2 C20 -152.8(5) 2_655 . . . ?
O5 Zn1 N1 C13 84.0(8) 2_655 . . . ?
O1 Zn1 N1 C13 -35.4(8) . . . . ?
O7 Zn1 N1 C13 -149.9(8) 3_675 . . . ?
O5 Zn1 N1 C19 -93.2(7) 2_655 . . . ?
O1 Zn1 N1 C19 147.4(6) . . . . ?
O7 Zn1 N1 C19 32.9(7) 3_675 . . . ?
C3 N4 C2 N3 -0.3(8) . . . . ?
Zn2 N4 C2 N3 178.6(5) 2_645 . . . ?
C3 N4 C2 C1 -176.8(7) . . . . ?
Zn2 N4 C2 C1 2.0(12) 2_645 . . . ?
C8 N3 C2 N4 0.7(8) . . . . ?
C9 N3 C2 N4 -179.4(7) . . . . ?
C8 N3 C2 C1 177.3(7) . . . . ?
C9 N3 C2 C1 -2.9(12) . . . . ?
C2 N4 C3 C8 -0.3(8) . . . . ?
Zn2 N4 C3 C8 -179.2(5) 2_645 . . . ?
C2 N4 C3 C4 180.0(8) . . . . ?
Zn2 N4 C3 C4 1.1(11) 2_645 . . . ?
C8 C3 C4 C5 -0.3(12) . . . . ?
N4 C3 C4 C5 179.4(8) . . . . ?
C3 C4 C5 C6 1.9(14) . . . . ?
C4 C5 C6 C7 -1.9(16) . . . . ?
C5 C6 C7 C8 0.3(14) . . . . ?
C6 C7 C8 C3 1.3(13) . . . . ?
C6 C7 C8 N3 179.0(8) . . . . ?
C4 C3 C8 C7 -1.3(12) . . . . ?
N4 C3 C8 C7 178.9(8) . . . . ?
C4 C3 C8 N3 -179.5(7) . . . . ?
N4 C3 C8 N3 0.7(8) . . . . ?
C2 N3 C8 C7 -178.8(9) . . . . ?
C9 N3 C8 C7 1.3(13) . . . . ?
C2 N3 C8 C3 -0.8(8) . . . . ?
C9 N3 C8 C3 179.3(7) . . . . ?
C2 N3 C9 C11 81.0(10) . . . . ?
C8 N3 C9 C11 -99.2(9) . . . . ?
C13 N2 C10 C11 86.8(10) . . . . ?
C14 N2 C10 C11 -92.0(9) . . . . ?
N3 C9 C11 C10 57.6(9) . . . . ?
N2 C10 C11 C9 -165.7(6) . . . . ?
C19 N1 C13 N2 -2.1(10) . . . . ?
Zn1 N1 C13 N2 -179.7(6) . . . . ?
C19 N1 C13 C12 -178.8(8) . . . . ?
Zn1 N1 C13 C12 3.5(13) . . . . ?
C14 N2 C13 N1 2.9(10) . . . . ?
C10 N2 C13 N1 -176.0(8) . . . . ?
C14 N2 C13 C12 179.7(8) . . . . ?
C10 N2 C13 C12 0.7(13) . . . . ?
C13 N2 C14 C15 -177.9(10) . . . . ?
C10 N2 C14 C15 1.1(15) . . . . ?
C13 N2 C14 C19 -2.4(9) . . . . ?
C10 N2 C14 C19 176.5(7) . . . . ?
N2 C14 C15 C16 176.8(9) . . . . ?
C19 C14 C15 C16 1.9(13) . . . . ?
C14 C15 C16 C17 0.2(14) . . . . ?
C15 C16 C17 C18 -2.1(16) . . . . ?
C16 C17 C18 C19 1.8(15) . . . . ?
C17 C18 C19 N1 -179.2(9) . . . . ?
C17 C18 C19 C14 0.3(13) . . . . ?
C13 N1 C19 C18 180.0(9) . . . . ?
Zn1 N1 C19 C18 -2.3(13) . . . . ?
C13 N1 C19 C14 0.5(9) . . . . ?
Zn1 N1 C19 C14 178.2(5) . . . . ?
N2 C14 C19 C18 -178.3(7) . . . . ?
C15 C14 C19 C18 -2.2(12) . . . . ?
N2 C14 C19 N1 1.2(9) . . . . ?
C15 C14 C19 N1 177.3(8) . . . . ?
Zn2 O2 C20 O3 5.9(10) . . . . ?
Zn2 O2 C20 C21 -174.9(4) . . . . ?
O3 C20 C21 C22 50.9(10) . . . . ?
O2 C20 C21 C22 -128.3(7) . . . . ?
O3 C20 C21 C27 -125.8(8) . . . . ?
O2 C20 C21 C27 54.9(9) . . . . ?
C27 C21 C22 C24 1.3(10) . . . . ?
C20 C21 C22 C24 -175.5(6) . . . . ?
C27 C21 C22 C23 -172.5(6) . . . . ?
C20 C21 C22 C23 10.7(10) . . . . ?
Zn1 O5 C23 O4 11.6(11) 2_645 . . . ?
Zn1 O5 C23 C22 -163.5(5) 2_645 . . . ?
C21 C22 C23 O4 44.9(11) . . . . ?
C24 C22 C23 O4 -129.1(8) . . . . ?
C21 C22 C23 O5 -139.7(7) . . . . ?
C24 C22 C23 O5 46.4(9) . . . . ?
C21 C22 C24 C25 -4.5(11) . . . . ?
C23 C22 C24 C25 169.7(7) . . . . ?
C22 C24 C25 C26 1.9(12) . . . . ?
C24 C25 C26 C27 3.9(12) . . . . ?
C25 C26 C27 C21 -7.1(11) . . . . ?
C25 C26 C27 C28 171.0(7) . . . . ?
C22 C21 C27 C26 4.4(10) . . . . ?
C20 C21 C27 C26 -178.8(7) . . . . ?
C22 C21 C27 C28 -173.5(6) . . . . ?
C20 C21 C27 C28 3.2(10) . . . . ?
Zn1 O7 C28 O6 18.7(15) 3_675 . . . ?
Zn1 O7 C28 C27 -156.7(7) 3_675 . . . ?
Zn2 O6 C28 O7 -17.4(12) 3_675 . . . ?
Zn2 O6 C28 C27 158.1(5) 3_675 . . . ?
C26 C27 C28 O7 42.2(10) . . . . ?
C21 C27 C28 O7 -139.8(8) . . . . ?
C26 C27 C28 O6 -133.8(7) . . . . ?
C21 C27 C28 O6 44.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 979665'
#######################################################################
#
#                 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         'C24 H21 Cd N4 O4'
_chemical_formula_sum            'C24 H21 Cd N4 O4'
_chemical_formula_weight         541.85

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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4698(19)
_cell_length_b                   11.079(2)
_cell_length_c                   11.161(2)
_cell_angle_alpha                77.45(3)
_cell_angle_beta                 78.01(3)
_cell_angle_gamma                85.11(3)
_cell_volume                     1117.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             546
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_T_max  0.8073
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14022
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.91
_reflns_number_total             5287
_reflns_number_gt                4373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1000P)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         5287
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.05417(4) 0.19849(3) 0.15290(3) 0.02393(15) Uani 1 1 d . . .
O1 O 0.1085(4) 0.0490(4) 0.0849(4) 0.0384(10) Uani 1 1 d . . .
O2 O 0.2023(4) 0.2261(4) 0.0727(4) 0.0358(9) Uani 1 1 d . . .
O3 O 0.1980(4) -0.2032(4) 0.0184(4) 0.0375(10) Uani 1 1 d . . .
O4 O 0.2330(4) -0.0683(4) -0.1616(4) 0.0352(9) Uani 1 1 d . . .
N1 N -0.0546(5) 0.1603(4) 0.3659(4) 0.0293(10) Uani 1 1 d . . .
N2 N -0.0059(5) 0.1573(4) 0.5533(4) 0.0311(10) Uani 1 1 d . . .
N3 N 0.1551(5) 0.4108(4) 0.8103(4) 0.0266(9) Uani 1 1 d . . .
N4 N 0.1341(5) 0.6025(4) 0.8431(5) 0.0303(10) Uani 1 1 d . . .
C1 C -0.0940(6) 0.5094(5) 0.8354(6) 0.0370(14) Uani 1 1 d . . .
H1A H -0.1420 0.5684 0.8834 0.056 Uiso 1 1 calc R . .
H1B H -0.1290 0.4285 0.8743 0.056 Uiso 1 1 calc R . .
H1C H -0.1133 0.5319 0.7521 0.056 Uiso 1 1 calc R . .
C2 C 0.0649(6) 0.5082(5) 0.8299(5) 0.0293(12) Uani 1 1 d . . .
C3 C 0.2802(6) 0.5632(5) 0.8305(6) 0.0317(12) Uani 1 1 d . . .
C4 C 0.3998(6) 0.6219(6) 0.8375(7) 0.0447(16) Uani 1 1 d . . .
H4 H 0.3922 0.7034 0.8478 0.054 Uiso 1 1 calc R . .
C5 C 0.5306(7) 0.5572(7) 0.8290(9) 0.062(2) Uani 1 1 d . . .
H5 H 0.6119 0.5944 0.8364 0.074 Uiso 1 1 calc R . .
C6 C 0.5427(7) 0.4350(7) 0.8092(9) 0.064(2) Uani 1 1 d . . .
H6 H 0.6327 0.3936 0.8017 0.076 Uiso 1 1 calc R . .
C7 C 0.4252(7) 0.3764(6) 0.8009(7) 0.0474(17) Uani 1 1 d . . .
H7 H 0.4329 0.2955 0.7888 0.057 Uiso 1 1 calc R . .
C8 C 0.2928(6) 0.4430(5) 0.8115(6) 0.0321(12) Uani 1 1 d . . .
C9 C 0.2041(6) 0.1815(6) 0.3744(6) 0.0377(14) Uani 1 1 d . . .
H9A H 0.2196 0.1856 0.2859 0.057 Uiso 1 1 calc R . .
H9B H 0.2594 0.1123 0.4121 0.057 Uiso 1 1 calc R . .
H9C H 0.2341 0.2565 0.3897 0.057 Uiso 1 1 calc R . .
C10 C 0.0483(6) 0.1662(5) 0.4295(5) 0.0298(12) Uani 1 1 d . . .
C11 C -0.1536(6) 0.1467(5) 0.5709(5) 0.0302(12) Uani 1 1 d . . .
C12 C -0.2611(7) 0.1345(6) 0.6798(6) 0.0405(15) Uani 1 1 d . . .
H12 H -0.2407 0.1346 0.7578 0.049 Uiso 1 1 calc R . .
C13 C -0.3981(7) 0.1223(6) 0.6631(7) 0.0465(16) Uani 1 1 d . . .
H13 H -0.4730 0.1141 0.7326 0.056 Uiso 1 1 calc R . .
C14 C -0.4305(7) 0.1217(6) 0.5483(7) 0.0458(16) Uani 1 1 d . . .
H14 H -0.5253 0.1117 0.5428 0.055 Uiso 1 1 calc R . .
C15 C -0.3247(7) 0.1358(6) 0.4417(6) 0.0413(15) Uani 1 1 d . . .
H15 H -0.3465 0.1370 0.3640 0.050 Uiso 1 1 calc R . .
C16 C -0.1831(6) 0.1481(5) 0.4547(5) 0.0316(12) Uani 1 1 d . . .
C17 C 0.0726(7) 0.1616(5) 0.6519(6) 0.0375(14) Uani 1 1 d . . .
H17A H 0.1681 0.1227 0.6330 0.045 Uiso 1 1 calc R . .
H17B H 0.0222 0.1147 0.7307 0.045 Uiso 1 1 calc R . .
C18 C 0.1169(6) 0.2893(5) 0.7946(6) 0.0320(12) Uani 1 1 d . . .
H18A H 0.0318 0.2619 0.8567 0.038 Uiso 1 1 calc R . .
H18B H 0.1954 0.2294 0.8096 0.038 Uiso 1 1 calc R . .
C19 C 0.0874(8) 0.2927(5) 0.6655(6) 0.0416(15) Uani 1 1 d . . .
H19A H -0.0008 0.3414 0.6546 0.050 Uiso 1 1 calc R . .
H19B H 0.1662 0.3307 0.6020 0.050 Uiso 1 1 calc R . .
C20 C 0.2146(5) 0.1159(5) 0.0618(5) 0.0256(11) Uani 1 1 d . . .
C21 C 0.4838(5) 0.1091(5) 0.0422(5) 0.0218(10) Uani 1 1 d . . .
H21 H 0.4723 0.1834 0.0699 0.026 Uiso 1 1 calc R . .
C22 C 0.3624(5) 0.0563(5) 0.0246(5) 0.0208(10) Uani 1 1 d . . .
C23 C 0.3793(5) -0.0534(5) -0.0194(5) 0.0220(10) Uani 1 1 d . . .
C24 C 0.2588(5) -0.1124(5) -0.0533(5) 0.0272(11) 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
Cd1 N4 2.277(4) 2_566 ?
Cd1 O4 2.290(4) 2 ?
Cd1 O1 2.306(4) . ?
Cd1 N1 2.321(4) . ?
Cd1 O2 2.429(4) . ?
Cd1 O3 2.557(4) 2 ?
Cd1 C24 2.751(5) 2 ?
O1 C20 1.250(6) . ?
O2 C20 1.247(6) . ?
O3 C24 1.241(7) . ?
O3 Cd1 2.557(4) 2 ?
O4 C24 1.267(7) . ?
O4 Cd1 2.290(4) 2 ?
N1 C10 1.333(7) . ?
N1 C16 1.397(7) . ?
N2 C10 1.356(7) . ?
N2 C11 1.382(7) . ?
N2 C17 1.461(7) . ?
N3 C2 1.346(7) . ?
N3 C8 1.385(7) . ?
N3 C18 1.478(6) . ?
N4 C2 1.329(7) . ?
N4 C3 1.402(7) . ?
N4 Cd1 2.277(4) 2_566 ?
C1 C2 1.492(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.377(8) . ?
C3 C8 1.384(7) . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(8) . ?
C7 H7 0.9300 . ?
C9 C10 1.485(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C16 1.379(7) . ?
C11 C12 1.404(8) . ?
C12 C13 1.371(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(8) . ?
C15 H15 0.9300 . ?
C17 C19 1.514(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.516(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.512(7) . ?
C21 C23 1.386(7) 2_655 ?
C21 C22 1.401(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(7) . ?
C23 C21 1.386(7) 2_655 ?
C23 C24 1.513(7) . ?
C24 Cd1 2.751(5) 2 ?

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
N4 Cd1 O4 113.99(15) 2_566 2 ?
N4 Cd1 O1 153.61(17) 2_566 . ?
O4 Cd1 O1 87.19(14) 2 . ?
N4 Cd1 N1 90.37(17) 2_566 . ?
O4 Cd1 N1 97.36(15) 2 . ?
O1 Cd1 N1 102.85(16) . . ?
N4 Cd1 O2 100.73(15) 2_566 . ?
O4 Cd1 O2 141.17(14) 2 . ?
O1 Cd1 O2 55.00(13) . . ?
N1 Cd1 O2 99.33(15) . . ?
N4 Cd1 O3 88.32(15) 2_566 2 ?
O4 Cd1 O3 53.90(13) 2 2 ?
O1 Cd1 O3 92.43(14) . 2 ?
N1 Cd1 O3 147.03(15) . 2 ?
O2 Cd1 O3 113.28(14) . 2 ?
N4 Cd1 C24 102.68(15) 2_566 2 ?
O4 Cd1 C24 27.19(15) 2 2 ?
O1 Cd1 C24 89.15(14) . 2 ?
N1 Cd1 C24 123.30(17) . 2 ?
O2 Cd1 C24 130.51(15) . 2 ?
O3 Cd1 C24 26.72(15) 2 2 ?
C20 O1 Cd1 94.0(3) . . ?
C20 O2 Cd1 88.4(3) . . ?
C24 O3 Cd1 85.4(3) . 2 ?
C24 O4 Cd1 97.1(3) . 2 ?
C10 N1 C16 105.4(5) . . ?
C10 N1 Cd1 132.0(4) . . ?
C16 N1 Cd1 121.6(3) . . ?
C10 N2 C11 107.2(4) . . ?
C10 N2 C17 127.7(5) . . ?
C11 N2 C17 125.0(5) . . ?
C2 N3 C8 107.3(4) . . ?
C2 N3 C18 127.4(5) . . ?
C8 N3 C18 125.3(5) . . ?
C2 N4 C3 105.8(4) . . ?
C2 N4 Cd1 129.7(4) . 2_566 ?
C3 N4 Cd1 123.5(3) . 2_566 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C2 N3 112.0(5) . . ?
N4 C2 C1 124.4(5) . . ?
N3 C2 C1 123.6(5) . . ?
C4 C3 C8 120.5(5) . . ?
C4 C3 N4 131.1(5) . . ?
C8 C3 N4 108.3(5) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.1(6) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C3 C8 N3 106.5(5) . . ?
C3 C8 C7 121.8(5) . . ?
N3 C8 C7 131.7(5) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 111.8(5) . . ?
N1 C10 C9 125.4(5) . . ?
N2 C10 C9 122.8(5) . . ?
C16 C11 N2 106.3(5) . . ?
C16 C11 C12 122.7(6) . . ?
N2 C11 C12 131.0(5) . . ?
C13 C12 C11 115.3(6) . . ?
C13 C12 H12 122.4 . . ?
C11 C12 H12 122.4 . . ?
C12 C13 C14 123.2(6) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.5(6) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C11 C16 N1 109.2(5) . . ?
C11 C16 C15 120.2(5) . . ?
N1 C16 C15 130.6(5) . . ?
N2 C17 C19 112.3(5) . . ?
N2 C17 H17A 109.1 . . ?
C19 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C19 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N3 C18 C19 112.9(5) . . ?
N3 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C17 C19 C18 108.9(5) . . ?
C17 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C17 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O2 C20 O1 122.5(5) . . ?
O2 C20 C22 120.3(4) . . ?
O1 C20 C22 117.2(5) . . ?
C23 C21 C22 121.5(4) 2_655 . ?
C23 C21 H21 119.2 2_655 . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 C20 121.5(4) . . ?
C21 C22 C20 118.9(4) . . ?
C21 C23 C22 119.0(4) 2_655 . ?
C21 C23 C24 116.8(4) 2_655 . ?
C22 C23 C24 124.1(4) . . ?
O3 C24 O4 123.5(5) . . ?
O3 C24 C23 120.9(5) . . ?
O4 C24 C23 115.3(5) . . ?
O3 C24 Cd1 67.9(3) . 2 ?
O4 C24 Cd1 55.7(3) . 2 ?
C23 C24 Cd1 170.9(4) . 2 ?

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
N4 Cd1 O1 C20 27.9(6) 2_566 . . . ?
O4 Cd1 O1 C20 172.7(3) 2 . . . ?
N1 Cd1 O1 C20 -90.4(4) . . . . ?
O2 Cd1 O1 C20 2.1(3) . . . . ?
O3 Cd1 O1 C20 119.0(3) 2 . . . ?
C24 Cd1 O1 C20 145.6(4) 2 . . . ?
N4 Cd1 O2 C20 -170.7(3) 2_566 . . . ?
O4 Cd1 O2 C20 -17.1(4) 2 . . . ?
O1 Cd1 O2 C20 -2.1(3) . . . . ?
N1 Cd1 O2 C20 97.1(3) . . . . ?
O3 Cd1 O2 C20 -77.9(3) 2 . . . ?
C24 Cd1 O2 C20 -53.6(4) 2 . . . ?
N4 Cd1 N1 C10 -93.4(5) 2_566 . . . ?
O4 Cd1 N1 C10 152.4(5) 2 . . . ?
O1 Cd1 N1 C10 63.6(5) . . . . ?
O2 Cd1 N1 C10 7.5(5) . . . . ?
O3 Cd1 N1 C10 179.1(4) 2 . . . ?
C24 Cd1 N1 C10 161.1(4) 2 . . . ?
N4 Cd1 N1 C16 73.6(4) 2_566 . . . ?
O4 Cd1 N1 C16 -40.6(4) 2 . . . ?
O1 Cd1 N1 C16 -129.4(4) . . . . ?
O2 Cd1 N1 C16 174.6(4) . . . . ?
O3 Cd1 N1 C16 -13.8(6) 2 . . . ?
C24 Cd1 N1 C16 -31.9(5) 2 . . . ?
C3 N4 C2 N3 0.3(7) . . . . ?
Cd1 N4 C2 N3 169.1(4) 2_566 . . . ?
C3 N4 C2 C1 -179.5(6) . . . . ?
Cd1 N4 C2 C1 -10.6(9) 2_566 . . . ?
C8 N3 C2 N4 0.4(7) . . . . ?
C18 N3 C2 N4 178.4(5) . . . . ?
C8 N3 C2 C1 -179.9(6) . . . . ?
C18 N3 C2 C1 -1.9(9) . . . . ?
C2 N4 C3 C4 -178.9(7) . . . . ?
Cd1 N4 C3 C4 11.4(10) 2_566 . . . ?
C2 N4 C3 C8 -0.8(7) . . . . ?
Cd1 N4 C3 C8 -170.6(4) 2_566 . . . ?
C8 C3 C4 C5 -1.9(11) . . . . ?
N4 C3 C4 C5 175.9(7) . . . . ?
C3 C4 C5 C6 2.2(13) . . . . ?
C4 C5 C6 C7 -1.6(14) . . . . ?
C5 C6 C7 C8 0.7(13) . . . . ?
C4 C3 C8 N3 179.4(6) . . . . ?
N4 C3 C8 N3 1.1(7) . . . . ?
C4 C3 C8 C7 1.1(10) . . . . ?
N4 C3 C8 C7 -177.2(6) . . . . ?
C2 N3 C8 C3 -0.9(7) . . . . ?
C18 N3 C8 C3 -179.0(5) . . . . ?
C2 N3 C8 C7 177.1(7) . . . . ?
C18 N3 C8 C7 -0.9(11) . . . . ?
C6 C7 C8 C3 -0.5(11) . . . . ?
C6 C7 C8 N3 -178.3(7) . . . . ?
C16 N1 C10 N2 0.6(6) . . . . ?
Cd1 N1 C10 N2 169.1(3) . . . . ?
C16 N1 C10 C9 -179.0(5) . . . . ?
Cd1 N1 C10 C9 -10.4(8) . . . . ?
C11 N2 C10 N1 -0.8(6) . . . . ?
C17 N2 C10 N1 -179.1(5) . . . . ?
C11 N2 C10 C9 178.7(5) . . . . ?
C17 N2 C10 C9 0.5(9) . . . . ?
C10 N2 C11 C16 0.7(6) . . . . ?
C17 N2 C11 C16 179.0(5) . . . . ?
C10 N2 C11 C12 179.8(6) . . . . ?
C17 N2 C11 C12 -1.9(9) . . . . ?
C16 C11 C12 C13 0.8(9) . . . . ?
N2 C11 C12 C13 -178.1(6) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C13 C14 C15 C16 1.3(10) . . . . ?
N2 C11 C16 N1 -0.4(6) . . . . ?
C12 C11 C16 N1 -179.5(5) . . . . ?
N2 C11 C16 C15 178.4(5) . . . . ?
C12 C11 C16 C15 -0.7(9) . . . . ?
C10 N1 C16 C11 -0.1(6) . . . . ?
Cd1 N1 C16 C11 -170.1(3) . . . . ?
C10 N1 C16 C15 -178.8(6) . . . . ?
Cd1 N1 C16 C15 11.2(9) . . . . ?
C14 C15 C16 C11 -0.4(9) . . . . ?
C14 C15 C16 N1 178.2(6) . . . . ?
C10 N2 C17 C19 86.6(7) . . . . ?
C11 N2 C17 C19 -91.3(7) . . . . ?
C2 N3 C18 C19 77.5(7) . . . . ?
C8 N3 C18 C19 -104.9(6) . . . . ?
N2 C17 C19 C18 159.0(5) . . . . ?
N3 C18 C19 C17 171.2(5) . . . . ?
Cd1 O2 C20 O1 3.7(6) . . . . ?
Cd1 O2 C20 C22 -173.6(4) . . . . ?
Cd1 O1 C20 O2 -3.9(6) . . . . ?
Cd1 O1 C20 C22 173.4(4) . . . . ?
C23 C21 C22 C23 -1.4(8) 2_655 . . . ?
C23 C21 C22 C20 174.8(5) 2_655 . . . ?
O2 C20 C22 C23 -163.3(5) . . . . ?
O1 C20 C22 C23 19.3(8) . . . . ?
O2 C20 C22 C21 20.6(8) . . . . ?
O1 C20 C22 C21 -156.8(5) . . . . ?
C21 C22 C23 C21 1.3(8) . . . 2_655 ?
C20 C22 C23 C21 -174.8(5) . . . 2_655 ?
C21 C22 C23 C24 -174.0(5) . . . . ?
C20 C22 C23 C24 9.8(8) . . . . ?
Cd1 O3 C24 O4 -2.6(5) 2 . . . ?
Cd1 O3 C24 C23 -177.5(4) 2 . . . ?
Cd1 O4 C24 O3 2.9(6) 2 . . . ?
Cd1 O4 C24 C23 178.1(3) 2 . . . ?
C21 C23 C24 O3 82.0(6) 2_655 . . . ?
C22 C23 C24 O3 -102.5(6) . . . . ?
C21 C23 C24 O4 -93.3(6) 2_655 . . . ?
C22 C23 C24 O4 82.2(6) . . . . ?
C21 C23 C24 Cd1 -83(2) 2_655 . . 2 ?
C22 C23 C24 Cd1 92(2) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.205
_database_code_depnum_ccdc_archive 'CCDC 979666'
#######################################################################
#
#                 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         'C33 H28 Cd N4 O6 S, 2(O)'
_chemical_formula_sum            'C33 H32 Cd N4 O8 S'
_chemical_formula_weight         757.09

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'
S S 0.1246 0.1234 '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
_symmetry_space_group_name_Hall  '-P 2ybc'
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                   12.005(2)
_cell_length_b                   18.834(4)
_cell_length_c                   16.723(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.27(2)
_cell_angle_gamma                90.00
_cell_volume                     3161.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_T_max  0.8409
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24917
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5870
_reflns_number_gt                5536
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1500P)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         5870
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.75371(2) 1.149784(13) 0.386003(16) 0.03940(16) Uani 1 1 d . . .
S1 S 0.64949(8) 0.98687(5) -0.14053(6) 0.0406(2) Uani 1 1 d . . .
O1 O 0.6792(3) 1.17150(17) 0.2170(2) 0.0619(8) Uani 1 1 d . . .
O2 O 0.7685(2) 1.07010(16) 0.29056(16) 0.0504(6) Uani 1 1 d . . .
O3 O 0.6954(3) 1.03951(14) -0.17828(18) 0.0514(6) Uani 1 1 d . . .
O4 O 0.5158(3) 0.96019(17) -0.1999(2) 0.0582(7) Uani 1 1 d . . .
O5 O 1.0120(3) 0.69073(15) 0.0452(2) 0.0668(8) Uani 1 1 d . . .
O6 O 1.1633(3) 0.76024(15) 0.0523(2) 0.0596(7) Uani 1 1 d . . .
O7 O 0.4407(10) 0.8924(4) 0.3761(5) 0.191(3) Uani 1 1 d . . .
O8 O 0.4983(7) 0.7548(4) 0.4316(4) 0.158(3) Uani 1 1 d . . .
N1 N 0.4508(3) 0.82992(16) 0.6415(2) 0.0382(6) Uani 1 1 d . . .
N2 N 0.6293(4) 0.8371(2) 0.6330(3) 0.0571(9) Uani 1 1 d . . .
N3 N 0.9042(3) 0.99271(17) 0.6259(2) 0.0464(7) Uani 1 1 d . . .
N4 N 0.8371(3) 1.07989(15) 0.51922(19) 0.0412(6) Uani 1 1 d . . .
C1 C 0.8326(5) 0.9584(2) 0.4591(3) 0.0583(10) Uani 1 1 d . . .
H1A H 0.7491 0.9350 0.4357 0.087 Uiso 1 1 calc R . .
H1B H 0.9029 0.9238 0.4859 0.087 Uiso 1 1 calc R . .
H1C H 0.8294 0.9826 0.4074 0.087 Uiso 1 1 calc R . .
C2 C 0.8581(3) 1.01050(18) 0.5340(2) 0.0403(7) Uani 1 1 d . . .
C3 C 0.8713(4) 1.1090(2) 0.6069(3) 0.0484(9) Uani 1 1 d . . .
C4 C 0.8672(5) 1.1780(3) 0.6327(3) 0.0669(12) Uani 1 1 d . . .
H4 H 0.8372 1.2146 0.5883 0.080 Uiso 1 1 calc R . .
C5 C 0.9086(7) 1.1910(3) 0.7257(4) 0.0927(18) Uani 1 1 d . . .
H5 H 0.9070 1.2373 0.7446 0.111 Uiso 1 1 calc R . .
C6 C 0.9526(9) 1.1369(4) 0.7916(4) 0.116(3) Uani 1 1 d . . .
H6 H 0.9789 1.1474 0.8540 0.139 Uiso 1 1 calc R . .
C7 C 0.9586(7) 1.0688(4) 0.7684(3) 0.0934(19) Uani 1 1 d . . .
H7 H 0.9909 1.0329 0.8140 0.112 Uiso 1 1 calc R . .
C8 C 0.9147(4) 1.0543(2) 0.6738(3) 0.0510(9) Uani 1 1 d . . .
C9 C 0.9421(4) 0.9232(2) 0.6714(3) 0.0591(10) Uani 1 1 d . . .
H9A H 1.0301 0.9264 0.7298 0.071 Uiso 1 1 calc R . .
H9B H 0.9473 0.8900 0.6291 0.071 Uiso 1 1 calc R . .
C10 C 0.8430(4) 0.8939(2) 0.6956(3) 0.0604(10) Uani 1 1 d . . .
H10A H 0.8866 0.8577 0.7446 0.072 Uiso 1 1 calc R . .
H10B H 0.8158 0.9320 0.7204 0.072 Uiso 1 1 calc R . .
C11 C 0.7238(5) 0.8632(3) 0.6089(3) 0.0656(12) Uani 1 1 d . . .
H11A H 0.6810 0.8991 0.5594 0.079 Uiso 1 1 calc R . .
H11B H 0.7505 0.8243 0.5849 0.079 Uiso 1 1 calc R . .
C12 C 0.4820(4) 0.9439(2) 0.5823(3) 0.0661(12) Uani 1 1 d . . .
H12A H 0.4243 0.9430 0.5138 0.099 Uiso 1 1 calc R . .
H12B H 0.5609 0.9705 0.6009 0.099 Uiso 1 1 calc R . .
H12C H 0.4366 0.9659 0.6085 0.099 Uiso 1 1 calc R . .
C13 C 0.5192(4) 0.8708(2) 0.6188(3) 0.0468(8) Uani 1 1 d . . .
C14 C 0.6368(4) 0.7718(2) 0.6745(3) 0.0516(9) Uani 1 1 d . . .
C15 C 0.7314(5) 0.7179(3) 0.7065(4) 0.0783(14) Uani 1 1 d . . .
H15 H 0.8050 0.7206 0.7019 0.094 Uiso 1 1 calc R . .
C16 C 0.7073(5) 0.6596(2) 0.7460(4) 0.0710(14) Uani 1 1 d . . .
H16 H 0.7688 0.6227 0.7706 0.085 Uiso 1 1 calc R . .
C17 C 0.5969(5) 0.6543(2) 0.7501(4) 0.0662(13) Uani 1 1 d . . .
H17 H 0.5850 0.6138 0.7764 0.079 Uiso 1 1 calc R . .
C18 C 0.5026(4) 0.7078(2) 0.7163(3) 0.0507(9) Uani 1 1 d . . .
H18 H 0.4274 0.7038 0.7188 0.061 Uiso 1 1 calc R . .
C19 C 0.5245(3) 0.76752(18) 0.6784(2) 0.0408(7) Uani 1 1 d . . .
C20 C 0.7148(3) 1.1079(2) 0.2179(3) 0.0461(8) Uani 1 1 d . . .
C21 C 0.6965(3) 1.07816(19) 0.1277(2) 0.0408(7) Uani 1 1 d . . .
C22 C 0.6972(4) 1.1221(2) 0.0613(3) 0.0495(8) Uani 1 1 d . . .
H22 H 0.7054 1.1709 0.0712 0.059 Uiso 1 1 calc R . .
C23 C 0.6857(4) 1.09402(19) -0.0197(2) 0.0443(8) Uani 1 1 d . . .
H23 H 0.6881 1.1235 -0.0634 0.053 Uiso 1 1 calc R . .
C24 C 0.6707(3) 1.02153(18) -0.0341(2) 0.0389(7) Uani 1 1 d . . .
C25 C 0.6676(4) 0.9779(2) 0.0309(3) 0.0513(9) Uani 1 1 d . . .
H25 H 0.6558 0.9292 0.0200 0.062 Uiso 1 1 calc R . .
C26 C 0.6821(4) 1.0063(2) 0.1124(3) 0.0504(9) Uani 1 1 d . . .
H26 H 0.6821 0.9767 0.1568 0.060 Uiso 1 1 calc R . .
C27 C 0.7603(3) 0.9144(2) -0.1007(2) 0.0379(7) Uani 1 1 d . . .
C28 C 0.8917(3) 0.92703(19) -0.0700(2) 0.0411(7) Uani 1 1 d . . .
H28 H 0.9185 0.9722 -0.0750 0.049 Uiso 1 1 calc R . .
C29 C 0.9828(3) 0.8719(2) -0.0317(3) 0.0461(8) Uani 1 1 d . . .
H29 H 1.0710 0.8799 -0.0115 0.055 Uiso 1 1 calc R . .
C30 C 0.9425(3) 0.80459(19) -0.0235(2) 0.0418(8) Uani 1 1 d . . .
C31 C 0.8097(4) 0.7921(2) -0.0575(3) 0.0519(9) Uani 1 1 d . . .
H31 H 0.7823 0.7468 -0.0535 0.062 Uiso 1 1 calc R . .
C32 C 0.7174(4) 0.84716(18) -0.0974(3) 0.0494(9) Uani 1 1 d . . .
H32 H 0.6279 0.8387 -0.1216 0.059 Uiso 1 1 calc R . .
C33 C 1.0456(4) 0.7474(2) 0.0275(3) 0.0488(9) 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
Cd1 O2 2.268(3) . ?
Cd1 N1 2.268(3) 3_676 ?
Cd1 N4 2.291(3) . ?
Cd1 O6 2.293(3) 2_755 ?
Cd1 O1 2.486(3) . ?
Cd1 O5 2.505(3) 2_755 ?
Cd1 C33 2.731(4) 2_755 ?
S1 O4 1.438(3) . ?
S1 O3 1.438(3) . ?
S1 C27 1.761(4) . ?
S1 C24 1.779(3) . ?
O1 C20 1.269(5) . ?
O2 C20 1.241(5) . ?
O5 C33 1.233(5) . ?
O5 Cd1 2.506(3) 2_745 ?
O6 C33 1.259(5) . ?
O6 Cd1 2.293(3) 2_745 ?
N1 C13 1.324(5) . ?
N1 C19 1.395(5) . ?
N1 Cd1 2.268(3) 3_676 ?
N2 C13 1.365(5) . ?
N2 C14 1.390(5) . ?
N2 C11 1.480(6) . ?
N3 C2 1.360(5) . ?
N3 C8 1.375(5) . ?
N3 C9 1.456(5) . ?
N4 C2 1.328(4) . ?
N4 C3 1.399(4) . ?
C1 C2 1.485(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.378(6) . ?
C3 C8 1.394(6) . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.353(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.554(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.486(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.473(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C19 1.387(5) . ?
C14 C15 1.393(6) . ?
C15 C16 1.390(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C20 C21 1.509(5) . ?
C21 C26 1.370(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.380(5) . ?
C27 C28 1.386(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(5) . ?
C30 C33 1.503(5) . ?
C31 C32 1.392(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 Cd1 2.731(4) 2_745 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 117.55(10) . 3_676 ?
O2 Cd1 N4 98.22(10) . . ?
N1 Cd1 N4 98.10(10) 3_676 . ?
O2 Cd1 O6 137.30(11) . 2_755 ?
N1 Cd1 O6 95.34(11) 3_676 2_755 ?
N4 Cd1 O6 103.49(11) . 2_755 ?
O2 Cd1 O1 55.05(10) . . ?
N1 Cd1 O1 93.84(11) 3_676 . ?
N4 Cd1 O1 153.20(10) . . ?
O6 Cd1 O1 99.15(11) 2_755 . ?
O2 Cd1 O5 91.46(10) . 2_755 ?
N1 Cd1 O5 149.16(10) 3_676 2_755 ?
N4 Cd1 O5 87.05(11) . 2_755 ?
O6 Cd1 O5 54.05(10) 2_755 2_755 ?
O1 Cd1 O5 94.88(12) . 2_755 ?
O2 Cd1 C33 115.57(11) . 2_755 ?
N1 Cd1 C33 122.43(12) 3_676 2_755 ?
N4 Cd1 C33 94.82(10) . 2_755 ?
O6 Cd1 C33 27.28(12) 2_755 2_755 ?
O1 Cd1 C33 98.87(11) . 2_755 ?
O5 Cd1 C33 26.81(11) 2_755 2_755 ?
O4 S1 O3 119.34(18) . . ?
O4 S1 C27 108.43(17) . . ?
O3 S1 C27 107.96(16) . . ?
O4 S1 C24 108.14(16) . . ?
O3 S1 C24 107.92(16) . . ?
C27 S1 C24 104.01(15) . . ?
C20 O1 Cd1 85.6(2) . . ?
C20 O2 Cd1 96.3(2) . . ?
C33 O5 Cd1 86.8(3) . 2_745 ?
C33 O6 Cd1 96.1(2) . 2_745 ?
C13 N1 C19 105.9(3) . . ?
C13 N1 Cd1 128.0(3) . 3_676 ?
C19 N1 Cd1 125.8(2) . 3_676 ?
C13 N2 C14 106.8(3) . . ?
C13 N2 C11 127.7(4) . . ?
C14 N2 C11 125.5(4) . . ?
C2 N3 C8 107.5(3) . . ?
C2 N3 C9 128.9(4) . . ?
C8 N3 C9 123.6(3) . . ?
C2 N4 C3 105.9(3) . . ?
C2 N4 Cd1 133.1(2) . . ?
C3 N4 Cd1 120.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C2 N3 111.7(3) . . ?
N4 C2 C1 124.3(3) . . ?
N3 C2 C1 123.9(3) . . ?
C4 C3 C8 120.4(4) . . ?
C4 C3 N4 131.1(4) . . ?
C8 C3 N4 108.5(3) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 117.7(5) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
N3 C8 C7 133.0(4) . . ?
N3 C8 C3 106.4(3) . . ?
C7 C8 C3 120.6(4) . . ?
N3 C9 C10 113.0(3) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 110.4(4) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C10 109.6(4) . . ?
N2 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 111.9(3) . . ?
N1 C13 C12 124.6(4) . . ?
N2 C13 C12 123.4(4) . . ?
C19 C14 N2 106.1(3) . . ?
C19 C14 C15 123.2(4) . . ?
N2 C14 C15 130.7(4) . . ?
C16 C15 C14 114.9(5) . . ?
C16 C15 H15 122.6 . . ?
C14 C15 H15 122.6 . . ?
C17 C16 C15 122.7(4) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 N1 130.7(3) . . ?
C14 C19 N1 109.1(3) . . ?
O2 C20 O1 123.0(3) . . ?
O2 C20 C21 118.6(3) . . ?
O1 C20 C21 118.4(3) . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 C20 119.2(3) . . ?
C22 C21 C20 121.1(3) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 S1 121.2(3) . . ?
C23 C24 S1 118.1(3) . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C27 C28 121.1(3) . . ?
C32 C27 S1 120.3(3) . . ?
C28 C27 S1 118.5(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 C33 121.0(4) . . ?
C29 C30 C33 119.1(4) . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.1(4) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
O5 C33 O6 122.8(4) . . ?
O5 C33 C30 118.7(4) . . ?
O6 C33 C30 118.4(4) . . ?
O5 C33 Cd1 66.4(2) . 2_745 ?
O6 C33 Cd1 56.61(19) . 2_745 ?
C30 C33 Cd1 174.5(3) . 2_745 ?

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 Cd1 O1 C20 1.92(19) . . . . ?
N1 Cd1 O1 C20 -119.3(2) 3_676 . . . ?
N4 Cd1 O1 C20 -2.8(4) . . . . ?
O6 Cd1 O1 C20 144.6(2) 2_755 . . . ?
O5 Cd1 O1 C20 90.3(2) 2_755 . . . ?
C33 Cd1 O1 C20 117.0(2) 2_755 . . . ?
N1 Cd1 O2 C20 72.2(2) 3_676 . . . ?
N4 Cd1 O2 C20 175.9(2) . . . . ?
O6 Cd1 O2 C20 -63.9(3) 2_755 . . . ?
O1 Cd1 O2 C20 -2.0(2) . . . . ?
O5 Cd1 O2 C20 -96.9(2) 2_755 . . . ?
C33 Cd1 O2 C20 -84.7(2) 2_755 . . . ?
O2 Cd1 N4 C2 -15.0(3) . . . . ?
N1 Cd1 N4 C2 104.5(3) 3_676 . . . ?
O6 Cd1 N4 C2 -158.0(3) 2_755 . . . ?
O1 Cd1 N4 C2 -11.1(5) . . . . ?
O5 Cd1 N4 C2 -106.1(3) 2_755 . . . ?
C33 Cd1 N4 C2 -131.7(3) 2_755 . . . ?
O2 Cd1 N4 C3 168.5(3) . . . . ?
N1 Cd1 N4 C3 -72.0(3) 3_676 . . . ?
O6 Cd1 N4 C3 25.5(3) 2_755 . . . ?
O1 Cd1 N4 C3 172.4(3) . . . . ?
O5 Cd1 N4 C3 77.4(3) 2_755 . . . ?
C33 Cd1 N4 C3 51.8(3) 2_755 . . . ?
C3 N4 C2 N3 -0.2(4) . . . . ?
Cd1 N4 C2 N3 -177.0(2) . . . . ?
C3 N4 C2 C1 179.1(3) . . . . ?
Cd1 N4 C2 C1 2.2(5) . . . . ?
C8 N3 C2 N4 -0.5(4) . . . . ?
C9 N3 C2 N4 -178.4(3) . . . . ?
C8 N3 C2 C1 -179.7(4) . . . . ?
C9 N3 C2 C1 2.4(6) . . . . ?
C2 N4 C3 C4 -178.8(4) . . . . ?
Cd1 N4 C3 C4 -1.5(6) . . . . ?
C2 N4 C3 C8 0.7(4) . . . . ?
Cd1 N4 C3 C8 178.1(2) . . . . ?
C8 C3 C4 C5 0.9(7) . . . . ?
N4 C3 C4 C5 -179.5(5) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C5 C6 C7 C8 -1.9(12) . . . . ?
C2 N3 C8 C7 -178.3(5) . . . . ?
C9 N3 C8 C7 -0.3(7) . . . . ?
C2 N3 C8 C3 0.9(4) . . . . ?
C9 N3 C8 C3 179.0(3) . . . . ?
C6 C7 C8 N3 -178.4(6) . . . . ?
C6 C7 C8 C3 2.5(9) . . . . ?
C4 C3 C8 N3 178.6(4) . . . . ?
N4 C3 C8 N3 -1.0(4) . . . . ?
C4 C3 C8 C7 -2.1(7) . . . . ?
N4 C3 C8 C7 178.3(4) . . . . ?
C2 N3 C9 C10 -109.8(4) . . . . ?
C8 N3 C9 C10 72.6(5) . . . . ?
N3 C9 C10 C11 79.8(5) . . . . ?
C13 N2 C11 C10 98.2(6) . . . . ?
C14 N2 C11 C10 -82.4(6) . . . . ?
C9 C10 C11 N2 -178.8(4) . . . . ?
C19 N1 C13 N2 3.8(4) . . . . ?
Cd1 N1 C13 N2 -170.6(3) 3_676 . . . ?
C19 N1 C13 C12 -176.3(4) . . . . ?
Cd1 N1 C13 C12 9.3(6) 3_676 . . . ?
C14 N2 C13 N1 -4.6(5) . . . . ?
C11 N2 C13 N1 174.9(4) . . . . ?
C14 N2 C13 C12 175.5(4) . . . . ?
C11 N2 C13 C12 -5.1(7) . . . . ?
C13 N2 C14 C19 3.4(5) . . . . ?
C11 N2 C14 C19 -176.1(4) . . . . ?
C13 N2 C14 C15 -177.5(5) . . . . ?
C11 N2 C14 C15 3.0(8) . . . . ?
C19 C14 C15 C16 -2.0(7) . . . . ?
N2 C14 C15 C16 179.1(5) . . . . ?
C14 C15 C16 C17 2.2(8) . . . . ?
C15 C16 C17 C18 -1.0(8) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C17 C18 C19 C14 0.7(6) . . . . ?
C17 C18 C19 N1 -178.1(4) . . . . ?
N2 C14 C19 C18 179.8(3) . . . . ?
C15 C14 C19 C18 0.6(6) . . . . ?
N2 C14 C19 N1 -1.2(4) . . . . ?
C15 C14 C19 N1 179.7(4) . . . . ?
C13 N1 C19 C18 177.3(4) . . . . ?
Cd1 N1 C19 C18 -8.1(5) 3_676 . . . ?
C13 N1 C19 C14 -1.5(4) . . . . ?
Cd1 N1 C19 C14 173.0(2) 3_676 . . . ?
Cd1 O2 C20 O1 3.8(4) . . . . ?
Cd1 O2 C20 C21 -178.9(3) . . . . ?
Cd1 O1 C20 O2 -3.4(3) . . . . ?
Cd1 O1 C20 C21 179.3(3) . . . . ?
O2 C20 C21 C26 28.6(5) . . . . ?
O1 C20 C21 C26 -154.0(4) . . . . ?
O2 C20 C21 C22 -149.9(4) . . . . ?
O1 C20 C21 C22 27.5(5) . . . . ?
C26 C21 C22 C23 -1.1(6) . . . . ?
C20 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C22 C23 C24 S1 177.6(3) . . . . ?
O4 S1 C24 C25 66.1(3) . . . . ?
O3 S1 C24 C25 -163.5(3) . . . . ?
C27 S1 C24 C25 -49.0(3) . . . . ?
O4 S1 C24 C23 -111.6(3) . . . . ?
O3 S1 C24 C23 18.7(3) . . . . ?
C27 S1 C24 C23 133.2(3) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
S1 C24 C25 C26 -178.9(3) . . . . ?
C22 C21 C26 C25 -0.4(6) . . . . ?
C20 C21 C26 C25 -178.8(3) . . . . ?
C24 C25 C26 C21 1.5(6) . . . . ?
O4 S1 C27 C32 -23.1(4) . . . . ?
O3 S1 C27 C32 -153.7(3) . . . . ?
C24 S1 C27 C32 91.8(3) . . . . ?
O4 S1 C27 C28 159.0(3) . . . . ?
O3 S1 C27 C28 28.4(3) . . . . ?
C24 S1 C27 C28 -86.1(3) . . . . ?
C32 C27 C28 C29 -2.7(5) . . . . ?
S1 C27 C28 C29 175.2(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 2.8(6) . . . . ?
C28 C29 C30 C33 -173.7(3) . . . . ?
C29 C30 C31 C32 -1.7(6) . . . . ?
C33 C30 C31 C32 174.7(4) . . . . ?
C28 C27 C32 C31 3.7(6) . . . . ?
S1 C27 C32 C31 -174.1(3) . . . . ?
C30 C31 C32 C27 -1.5(6) . . . . ?
Cd1 O5 C33 O6 -4.0(4) 2_745 . . . ?
Cd1 O5 C33 C30 177.7(3) 2_745 . . . ?
Cd1 O6 C33 O5 4.4(4) 2_745 . . . ?
Cd1 O6 C33 C30 -177.4(3) 2_745 . . . ?
C31 C30 C33 O5 -5.5(5) . . . . ?
C29 C30 C33 O5 171.0(4) . . . . ?
C31 C30 C33 O6 176.2(3) . . . . ?
C29 C30 C33 O6 -7.4(5) . . . . ?
C31 C30 C33 Cd1 152(2) . . . 2_745 ?
C29 C30 C33 Cd1 -31(3) . . . 2_745 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 979667'
