# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_aa

_audit_update_record             
;
2014-08-22 # Formatted by publCIF
;
_audit_creation_date             2014-07-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 N10 O24 Zn3'
_chemical_formula_sum            'C42 H48 N10 O24 Zn3'
_chemical_formula_weight         1273.09
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.586(2)
_cell_length_b                   28.043(8)
_cell_length_c                   17.448(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.08(3)
_cell_angle_gamma                90.00
_cell_volume                     5176(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16533
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3870
_reflns_number_total             4693
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0950P)²+48.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1815
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0000 0.41412(3) 0.2500 0.0254(2) Uani 1 2 d S . .
Zn2 Zn -0.13853(6) 0.28710(2) 0.37077(3) 0.0265(2) Uani 1 1 d . . .
O1 O 0.1490(3) 0.38654(14) 0.3056(2) 0.0292(9) Uani 1 1 d . . .
O2 O -0.0030(3) 0.34174(14) 0.3485(2) 0.0293(9) Uani 1 1 d . . .
O3 O 0.1731(4) 0.28707(14) 0.2425(2) 0.0293(9) Uani 1 1 d . . .
O5 O 0.4959(4) 0.26435(16) 0.6071(2) 0.0365(10) Uani 1 1 d . . .
O6 O 0.5618(4) 0.22439(16) 0.5082(2) 0.0367(10) Uani 1 1 d . . .
O7 O -0.2771(4) 0.23181(18) 0.3875(3) 0.0399(10) Uani 1 1 d . . .
H7A H -0.275(8) 0.212(3) 0.351(5) 0.060 Uiso 1 1 d . . .
H7B H -0.350(8) 0.244(3) 0.389(5) 0.060 Uiso 1 1 d . . .
N1 N 0.0789(5) 0.45725(18) 0.1689(3) 0.0335(11) Uani 1 1 d . . .
N2 N 0.3083(6) 0.5037(2) -0.0722(3) 0.0491(15) Uani 1 1 d . . .
H2 H 0.2614 0.4816 -0.0921 0.059 Uiso 1 1 calc R . .
N3 N 0.3993(5) 0.5290(2) -0.1089(3) 0.0472(14) Uani 1 1 d . . .
N4 N 0.3899(5) 0.55427(18) 0.0131(3) 0.0371(12) Uani 1 1 d . . .
N5 N 0.7316(4) 0.66010(18) -0.1001(3) 0.0317(11) Uani 1 1 d . . .
C1 C 0.1112(5) 0.35087(19) 0.3439(3) 0.0236(11) Uani 1 1 d . . .
C2 C 0.2106(5) 0.32429(19) 0.3910(3) 0.0236(11) Uani 1 1 d . . .
C3 C 0.2324(5) 0.3396(2) 0.4657(3) 0.0314(13) Uani 1 1 d . . .
H3 H 0.1859 0.3650 0.4843 0.038 Uiso 1 1 calc R . .
C4 C 0.3231(5) 0.3175(2) 0.5132(3) 0.0320(13) Uani 1 1 d . . .
H4 H 0.3364 0.3279 0.5635 0.038 Uiso 1 1 calc R . .
C5 C 0.3934(5) 0.2803(2) 0.4858(3) 0.0266(12) Uani 1 1 d . . .
C6 C 0.3726(5) 0.2651(2) 0.4107(3) 0.0310(13) Uani 1 1 d . . .
H6 H 0.4211 0.2402 0.3921 0.037 Uiso 1 1 calc R . .
C7 C 0.2810(5) 0.2861(2) 0.3627(3) 0.0267(12) Uani 1 1 d . . .
C8 C 0.2593(6) 0.2670(2) 0.2830(3) 0.0341(13) Uani 1 1 d . . .
C9 C 0.4889(5) 0.2555(2) 0.5372(3) 0.0290(12) Uani 1 1 d . . .
C14 C 0.0625(6) 0.4464(2) 0.0955(4) 0.0433(16) Uani 1 1 d . . .
H14 H 0.0006 0.4241 0.0818 0.052 Uiso 1 1 calc R . .
C13 C 0.1321(6) 0.4662(3) 0.0379(4) 0.0442(16) Uani 1 1 d . . .
H13 H 0.1184 0.4569 -0.0128 0.053 Uiso 1 1 calc R . .
C12 C 0.2223(6) 0.5003(2) 0.0572(4) 0.0370(14) Uani 1 1 d . . .
C11 C 0.2349(8) 0.5137(3) 0.1330(4) 0.056(2) Uani 1 1 d . . .
H11 H 0.2917 0.5375 0.1480 0.067 Uiso 1 1 calc R . .
C10 C 0.1622(7) 0.4914(3) 0.1867(4) 0.0511(18) Uani 1 1 d . . .
H10 H 0.1721 0.5007 0.2377 0.061 Uiso 1 1 calc R . .
C15 C 0.3056(6) 0.5197(2) 0.0001(4) 0.0375(14) Uani 1 1 d . . .
C16 C 0.4447(6) 0.5588(2) -0.0551(4) 0.0376(14) Uani 1 1 d . . .
C17 C 0.5449(5) 0.5933(2) -0.0705(3) 0.0338(13) Uani 1 1 d . . .
C21 C 0.5883(7) 0.6000(3) -0.1434(4) 0.0475(17) Uani 1 1 d . . .
H21 H 0.5548 0.5820 -0.1840 0.057 Uiso 1 1 calc R . .
C20 C 0.6805(6) 0.6329(2) -0.1561(4) 0.0440(16) Uani 1 1 d . . .
H20 H 0.7087 0.6366 -0.2057 0.053 Uiso 1 1 calc R . .
C19 C 0.6904(6) 0.6531(2) -0.0296(3) 0.0367(14) Uani 1 1 d . . .
H19 H 0.7260 0.6712 0.0102 0.044 Uiso 1 1 calc R . .
C18 C 0.5990(6) 0.6209(2) -0.0128(4) 0.0382(14) Uani 1 1 d . . .
H18 H 0.5734 0.6176 0.0373 0.046 Uiso 1 1 calc R . .
O8 O 0.0212(8) 0.3737(3) -0.0691(5) 0.111(3) Uani 1 1 d . . .
O10 O 0.5000 0.5108(5) 0.2500 0.115(4) Uani 1 2 d SG . .
H10A H 0.4802 0.4961 0.2905 0.138 Uiso 0.50 1 d PG . .
H10B H 0.4754 0.4948 0.2109 0.138 Uiso 0.50 1 d PG . .
O9 O 0.1947(10) 0.5714(4) 0.3523(5) 0.127(3) Uani 1 1 d G . .
H9A H 0.1223 0.5768 0.3700 0.152 Uiso 1 1 d G . .
H9B H 0.1868 0.5651 0.3048 0.152 Uiso 1 1 d G . .
O11 O 0.5000 0.6811(4) 0.2500 0.117(4) Uani 1 2 d S . .
O12 O 0.323(5) 0.6101(18) 0.247(3) 0.32(3) Uiso 0.74(6) 1 d P A 1
O13 O 0.128(4) 0.6428(10) 0.1951(15) 0.254(17) Uiso 0.74(6) 1 d P A 1
H8A H 0.0349 0.3477 -0.0500 0.305 Uiso 1 1 d R . .
H8B H -0.0204 0.3688 -0.1094 0.305 Uiso 1 1 d R . .
H11A H 0.4787 0.7028 0.2820 0.305 Uiso 0.50 1 d R . .
H11B H 0.4974 0.6975 0.2107 0.305 Uiso 0.50 1 d R . .
O13' O 0.026(12) 0.662(3) 0.206(4) 0.26(5) Uiso 0.26(6) 1 d P . 2
O12' O 0.374(13) 0.600(5) 0.255(8) 0.31(7) Uiso 0.26(6) 1 d P A 2
O4 O 0.3199(5) 0.23240(18) 0.2629(3) 0.0501(12) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.979(4) . ?
Zn1 O1 1.979(4) 2 ?
Zn1 N1 2.061(5) 2 ?
Zn1 N1 2.061(5) . ?
Zn2 O2 2.144(4) . ?
Zn2 O3 1.997(4) 2 ?
Zn2 O5 2.113(4) 7_556 ?
Zn2 O6 2.258(4) 7_556 ?
Zn2 O7 2.162(4) . ?
Zn2 N5 2.096(5) 6_466 ?
Zn2 C9 2.516(5) 7_556 ?
O1 C1 1.275(6) . ?
O2 C1 1.241(6) . ?
O3 Zn2 1.997(4) 2 ?
O3 C8 1.266(7) . ?
O5 Zn2 2.113(4) 7_556 ?
O5 C9 1.246(7) . ?
O6 Zn2 2.258(4) 7_556 ?
O6 C9 1.281(7) . ?
O7 H7A 0.85(9) . ?
O7 H7B 0.85(8) . ?
N1 C14 1.321(8) . ?
N1 C10 1.331(8) . ?
N2 H2 0.8600 . ?
N2 N3 1.372(7) . ?
N2 C15 1.339(8) . ?
N3 C16 1.333(8) . ?
N4 C15 1.333(8) . ?
N4 C16 1.349(8) . ?
N5 Zn2 2.096(5) 6_665 ?
N5 C20 1.339(8) . ?
N5 C19 1.333(7) . ?
C1 C2 1.508(7) . ?
C2 C3 1.384(8) . ?
C2 C7 1.406(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(8) . ?
C5 C6 1.388(8) . ?
C5 C9 1.498(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(8) . ?
C7 C8 1.500(8) . ?
C8 O4 1.221(7) . ?
C9 Zn2 2.516(5) 7_556 ?
C14 H14 0.9300 . ?
C14 C13 1.385(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(9) . ?
C12 C11 1.377(9) . ?
C12 C15 1.459(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(9) . ?
C10 H10 0.9300 . ?
C16 C17 1.467(8) . ?
C17 C21 1.380(9) . ?
C17 C18 1.379(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.368(9) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.363(8) . ?
C18 H18 0.9300 . ?
O8 H8A 0.8132 . ?
O8 H8B 0.8278 . ?
O10 H10A 0.8505 . ?
O10 H10B 0.8497 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8494 . ?
O11 H11A 0.8617 . ?
O11 H11B 0.8250 . ?
O13' O13' 1.66(17) 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
O1 Zn1 O1 134.0(2) . 2 ?
O1 Zn1 N1 103.33(18) 2 2 ?
O1 Zn1 N1 103.18(18) . 2 ?
O1 Zn1 N1 103.33(18) . . ?
O1 Zn1 N1 103.18(18) 2 . ?
N1 Zn1 N1 108.1(3) 2 . ?
O2 Zn2 O6 92.93(15) . 7_556 ?
O2 Zn2 O7 177.34(16) . . ?
O2 Zn2 C9 92.58(16) . 7_556 ?
O3 Zn2 O2 85.47(15) 2 . ?
O3 Zn2 O5 106.52(16) 2 7_556 ?
O3 Zn2 O6 166.51(16) 2 7_556 ?
O3 Zn2 O7 91.87(17) 2 . ?
O3 Zn2 N5 98.17(17) 2 6_466 ?
O3 Zn2 C9 136.07(18) 2 7_556 ?
O5 Zn2 O2 92.45(15) 7_556 . ?
O5 Zn2 O6 60.12(15) 7_556 7_556 ?
O5 Zn2 O7 88.25(18) 7_556 . ?
O5 Zn2 C9 29.61(17) 7_556 7_556 ?
O6 Zn2 C9 30.52(17) 7_556 7_556 ?
O7 Zn2 O6 89.65(17) . 7_556 ?
O7 Zn2 C9 89.30(17) . 7_556 ?
N5 Zn2 O2 89.33(17) 6_466 . ?
N5 Zn2 O5 155.31(17) 6_466 7_556 ?
N5 Zn2 O6 95.20(17) 6_466 7_556 ?
N5 Zn2 O7 91.1(2) 6_466 . ?
N5 Zn2 C9 125.72(19) 6_466 7_556 ?
C1 O1 Zn1 107.7(3) . . ?
C1 O2 Zn2 145.0(4) . . ?
C8 O3 Zn2 130.9(4) . 2 ?
C9 O5 Zn2 93.4(4) . 7_556 ?
C9 O6 Zn2 86.0(3) . 7_556 ?
Zn2 O7 H7A 109(6) . . ?
Zn2 O7 H7B 110(6) . . ?
H7A O7 H7B 109(8) . . ?
C14 N1 Zn1 119.2(4) . . ?
C14 N1 C10 117.0(5) . . ?
C10 N1 Zn1 122.9(4) . . ?
N3 N2 H2 126.1 . . ?
C15 N2 H2 126.1 . . ?
C15 N2 N3 107.8(5) . . ?
C16 N3 N2 103.7(5) . . ?
C15 N4 C16 103.0(5) . . ?
C20 N5 Zn2 118.4(4) . 6_665 ?
C19 N5 Zn2 124.5(4) . 6_665 ?
C19 N5 C20 117.0(5) . . ?
O1 C1 C2 116.6(4) . . ?
O2 C1 O1 121.4(5) . . ?
O2 C1 C2 121.6(5) . . ?
C3 C2 C1 116.6(5) . . ?
C3 C2 C7 119.7(5) . . ?
C7 C2 C1 123.6(5) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 C9 120.4(5) . . ?
C6 C5 C9 120.1(5) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C8 122.2(5) . . ?
C6 C7 C2 118.6(5) . . ?
C6 C7 C8 119.2(5) . . ?
O3 C8 C7 116.2(5) . . ?
O4 C8 O3 124.7(5) . . ?
O4 C8 C7 119.0(5) . . ?
O5 C9 Zn2 57.0(3) . 7_556 ?
O5 C9 O6 120.5(5) . . ?
O5 C9 C5 120.6(5) . . ?
O6 C9 Zn2 63.5(3) . 7_556 ?
O6 C9 C5 118.9(5) . . ?
C5 C9 Zn2 176.4(4) . 7_556 ?
N1 C14 H14 118.1 . . ?
N1 C14 C13 123.8(6) . . ?
C13 C14 H14 118.1 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 H13 120.6 . . ?
C13 C12 C15 121.3(6) . . ?
C11 C12 C13 117.6(6) . . ?
C11 C12 C15 121.0(6) . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
N1 C10 C11 123.2(6) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
N2 C15 C12 123.6(6) . . ?
N4 C15 N2 111.5(5) . . ?
N4 C15 C12 124.9(6) . . ?
N3 C16 N4 114.0(5) . . ?
N3 C16 C17 121.9(6) . . ?
N4 C16 C17 124.1(6) . . ?
C21 C17 C16 121.7(6) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 C21 116.9(5) . . ?
C17 C21 H21 119.8 . . ?
C20 C21 C17 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
N5 C20 C21 122.5(6) . . ?
N5 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
N5 C19 H19 118.2 . . ?
N5 C19 C18 123.7(6) . . ?
C18 C19 H19 118.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
H8A O8 H8B 106.3 . . ?
H10A O10 H10B 109.4 . . ?
H9A O9 H9B 109.5 . . ?
H11A O11 H11B 98.3 . . ?

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
Zn1 O1 C1 O2 -7.5(6) . . . . ?
Zn1 O1 C1 C2 179.9(3) . . . . ?
Zn1 N1 C14 C13 -165.6(6) . . . . ?
Zn1 N1 C10 C11 166.1(6) . . . . ?
Zn2 O2 C1 O1 157.8(4) . . . . ?
Zn2 O2 C1 C2 -30.0(9) . . . . ?
Zn2 O3 C8 C7 161.9(4) 2 . . . ?
Zn2 O3 C8 O4 -21.7(10) 2 . . . ?
Zn2 O5 C9 O6 -1.9(5) 7_556 . . . ?
Zn2 O5 C9 C5 176.9(4) 7_556 . . . ?
Zn2 O6 C9 O5 1.8(5) 7_556 . . . ?
Zn2 O6 C9 C5 -177.0(4) 7_556 . . . ?
Zn2 N5 C20 C21 -175.2(6) 6_665 . . . ?
Zn2 N5 C19 C18 175.0(5) 6_665 . . . ?
O1 Zn1 O1 C1 -40.6(3) 2 . . . ?
O1 Zn1 N1 C14 -28.0(5) 2 . . . ?
O1 Zn1 N1 C14 114.1(5) . . . . ?
O1 Zn1 N1 C10 163.0(5) 2 . . . ?
O1 Zn1 N1 C10 -55.0(6) . . . . ?
O1 C1 C2 C3 90.3(6) . . . . ?
O1 C1 C2 C7 -88.9(6) . . . . ?
O2 C1 C2 C3 -82.2(7) . . . . ?
O2 C1 C2 C7 98.5(6) . . . . ?
O3 Zn2 O2 C1 -104.6(6) 2 . . . ?
O5 Zn2 O2 C1 1.7(6) 7_556 . . . ?
O6 Zn2 O2 C1 61.9(6) 7_556 . . . ?
O7 Zn2 O2 C1 -103(4) . . . . ?
N1 Zn1 O1 C1 -164.3(3) . . . . ?
N1 Zn1 O1 C1 83.1(4) 2 . . . ?
N1 Zn1 N1 C14 -137.0(5) 2 . . . ?
N1 Zn1 N1 C10 53.9(5) 2 . . . ?
N1 C14 C13 C12 -1.5(11) . . . . ?
N2 N3 C16 N4 0.3(8) . . . . ?
N2 N3 C16 C17 -179.4(6) . . . . ?
N3 N2 C15 N4 0.1(8) . . . . ?
N3 N2 C15 C12 -178.4(6) . . . . ?
N3 C16 C17 C21 6.6(10) . . . . ?
N3 C16 C17 C18 -174.0(6) . . . . ?
N4 C16 C17 C21 -173.0(6) . . . . ?
N4 C16 C17 C18 6.3(10) . . . . ?
N5 Zn2 O2 C1 157.1(6) 6_466 . . . ?
N5 C19 C18 C17 0.4(10) . . . . ?
C1 C2 C3 C4 -179.4(5) . . . . ?
C1 C2 C7 C6 178.3(5) . . . . ?
C1 C2 C7 C8 -2.5(8) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C2 C7 C8 O3 -0.3(8) . . . . ?
C2 C7 C8 O4 -176.9(6) . . . . ?
C3 C2 C7 C6 -0.9(8) . . . . ?
C3 C2 C7 C8 178.3(5) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C3 C4 C5 C9 -178.4(5) . . . . ?
C4 C5 C6 C7 -1.0(9) . . . . ?
C4 C5 C9 Zn2 55(7) . . . 7_556 ?
C4 C5 C9 O5 8.4(8) . . . . ?
C4 C5 C9 O6 -172.8(5) . . . . ?
C5 C6 C7 C2 1.5(8) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
C6 C5 C9 Zn2 -123(7) . . . 7_556 ?
C6 C5 C9 O5 -169.9(5) . . . . ?
C6 C5 C9 O6 8.8(8) . . . . ?
C6 C7 C8 O3 178.8(5) . . . . ?
C6 C7 C8 O4 2.2(9) . . . . ?
C7 C2 C3 C4 -0.2(8) . . . . ?
C9 Zn2 O2 C1 31.4(6) 7_556 . . . ?
C9 C5 C6 C7 177.3(5) . . . . ?
C14 N1 C10 C11 -3.2(11) . . . . ?
C14 C13 C12 C11 -2.1(10) . . . . ?
C14 C13 C12 C15 174.9(6) . . . . ?
C13 C12 C11 C10 2.9(11) . . . . ?
C13 C12 C15 N2 -5.5(10) . . . . ?
C13 C12 C15 N4 176.2(6) . . . . ?
C12 C11 C10 N1 -0.3(13) . . . . ?
C11 C12 C15 N2 171.4(7) . . . . ?
C11 C12 C15 N4 -6.9(11) . . . . ?
C10 N1 C14 C13 4.1(11) . . . . ?
C15 N2 N3 C16 -0.2(7) . . . . ?
C15 N4 C16 N3 -0.2(7) . . . . ?
C15 N4 C16 C17 179.5(6) . . . . ?
C15 C12 C11 C10 -174.1(7) . . . . ?
C16 N4 C15 N2 0.1(7) . . . . ?
C16 N4 C15 C12 178.6(6) . . . . ?
C16 C17 C21 C20 178.9(7) . . . . ?
C16 C17 C18 C19 -178.9(6) . . . . ?
C17 C21 C20 N5 -0.5(12) . . . . ?
C21 C17 C18 C19 0.5(10) . . . . ?
C20 N5 C19 C18 -1.2(9) . . . . ?
C19 N5 C20 C21 1.3(10) . . . . ?
C18 C17 C21 C20 -0.4(10) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 916306'
#######################################################################
#
#                 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_aa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H24 N10 O12 Zn3'
_chemical_formula_sum            'C42 H24 N10 O12 Zn3'
_chemical_formula_weight         1056.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   15.633(3)
_cell_length_b                   12.490(3)
_cell_length_c                   20.931(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.38(3)
_cell_angle_gamma                90.00
_cell_volume                     4068.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128.0
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            11819
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3678
_reflns_number_gt                2863
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The restrained command 'DFIX 0.88 N3 H3' was used to restrain the distance of N3 and H3.
;

_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)+(0.0324P)²+35.0000P] 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         3678
_refine_ls_number_parameters     306
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.96904(4) 0.61570(5) 0.55079(3) 0.01914(18) Uani 1 1 d . . .
Zn2 Zn 0.5000 1.14887(6) 0.7500 0.0165(2) Uani 1 2 d S . .
C1 C 0.8978(3) 0.7691(4) 0.6386(3) 0.0221(13) Uani 1 1 d . . .
C2 C 0.8350(3) 0.8561(4) 0.6512(3) 0.0206(12) Uani 1 1 d . . .
C3 C 0.8493(3) 0.9209(5) 0.7053(3) 0.0261(13) Uani 1 1 d . . .
H3A H 0.8982 0.9111 0.7335 0.031 Uiso 1 1 calc R . .
C4 C 0.7906(4) 0.9999(5) 0.7171(3) 0.0291(14) Uani 1 1 d . . .
H4A H 0.8015 1.0436 0.7530 0.035 Uiso 1 1 calc R . .
C5 C 0.7160(3) 1.0155(4) 0.6767(3) 0.0181(12) Uani 1 1 d . . .
C6 C 0.6512(3) 1.0960(4) 0.6967(3) 0.0215(12) Uani 1 1 d . . .
C7 C 0.7035(3) 0.9542(4) 0.6208(2) 0.0167(11) Uani 1 1 d . . .
C8 C 0.7631(3) 0.8737(4) 0.6090(3) 0.0213(12) Uani 1 1 d . . .
H8A H 0.7540 0.8319 0.5722 0.026 Uiso 1 1 calc R . .
C9 C 0.6281(3) 0.9737(4) 0.5724(3) 0.0210(12) Uani 1 1 d . . .
C10 C 0.9457(4) 0.4149(5) 0.6399(3) 0.0300(14) Uani 1 1 d . . .
H10A H 1.0053 0.4102 0.6452 0.036 Uiso 1 1 calc R . .
C11 C 0.8988(4) 0.3415(5) 0.6714(3) 0.0379(16) Uani 1 1 d . . .
H11A H 0.9261 0.2868 0.6956 0.045 Uiso 1 1 calc R . .
C12 C 0.8106(4) 0.3509(5) 0.6661(3) 0.0366(16) Uani 1 1 d . . .
H12A H 0.7776 0.3038 0.6879 0.044 Uiso 1 1 calc R . .
C13 C 0.7719(3) 0.4304(4) 0.6283(3) 0.0262(13) Uani 1 1 d . . .
C14 C 0.8245(4) 0.4988(5) 0.5973(3) 0.0287(14) Uani 1 1 d . . .
H14A H 0.7986 0.5525 0.5715 0.034 Uiso 1 1 calc R . .
C15 C 0.6800(4) 0.4510(4) 0.6191(3) 0.0261(13) Uani 1 1 d . . .
C16 C 0.5605(3) 0.5238(4) 0.5918(3) 0.0245(13) Uani 1 1 d . . .
C17 C 0.4974(3) 0.6007(5) 0.5627(3) 0.0282(14) Uani 1 1 d . . .
C18 C 0.5250(4) 0.6872(5) 0.5292(3) 0.0292(14) Uani 1 1 d . . .
H18A H 0.5837 0.6956 0.5270 0.035 Uiso 1 1 calc R . .
C19 C 0.3880(4) 0.7462(5) 0.5022(3) 0.0378(16) Uani 1 1 d . . .
H19A H 0.3503 0.7952 0.4813 0.045 Uiso 1 1 calc R . .
C20 C 0.3549(4) 0.6631(6) 0.5343(4) 0.052(2) Uani 1 1 d . . .
H20A H 0.2958 0.6565 0.5352 0.063 Uiso 1 1 calc R . .
C21 C 0.4094(4) 0.5889(5) 0.5653(3) 0.0446(18) Uani 1 1 d . . .
H21A H 0.3876 0.5321 0.5875 0.054 Uiso 1 1 calc R . .
N1 N 0.9101(3) 0.4922(4) 0.6024(2) 0.0273(11) Uani 1 1 d . . .
N2 N 0.6462(3) 0.5393(4) 0.5908(2) 0.0315(12) Uani 1 1 d . . .
N3 N 0.6161(3) 0.3879(4) 0.6355(2) 0.0301(12) Uani 1 1 d D . .
N4 N 0.5385(3) 0.4337(4) 0.6183(2) 0.0307(12) Uani 1 1 d . . .
N5 N 0.4718(3) 0.7600(4) 0.4997(2) 0.0262(11) Uani 1 1 d . . .
O1 O 0.8899(2) 0.7260(3) 0.58493(19) 0.0274(9) Uani 1 1 d . . .
O2 O 0.9557(2) 0.7461(3) 0.6824(2) 0.0357(11) Uani 1 1 d . . .
O3 O 0.5885(2) 1.0544(3) 0.72229(18) 0.0247(9) Uani 1 1 d . . .
O4 O 0.6643(2) 1.1921(3) 0.6920(2) 0.0377(11) Uani 1 1 d . . .
O5 O 0.5859(2) 1.0583(3) 0.57901(18) 0.0289(10) Uani 1 1 d . . .
O6 O 0.6134(2) 0.9066(3) 0.52835(19) 0.0339(10) Uani 1 1 d . . .
H3 H 0.622(4) 0.326(3) 0.655(3) 0.041 Uiso 1 1 d 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 1.999(3) 3_545 y
Zn1 O6 2.021(4) 7_666 y
Zn1 O1 2.025(4) . y
Zn1 N5 2.137(5) 7_666 y
Zn1 N1 2.140(5) . y
Zn2 O2 1.942(4) 3_455 y
Zn2 O2 1.942(4) 4_656 y
Zn2 O3 1.947(4) 2_656 y
Zn2 O3 1.947(4) . y
C1 O1 1.241(7) . ?
C1 O2 1.260(6) . ?
C1 C2 1.504(7) . ?
C2 C8 1.380(7) . ?
C2 C3 1.393(8) . ?
C3 C4 1.385(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(7) . ?
C4 H4A 0.9300 . ?
C5 C7 1.397(7) . ?
C5 C6 1.514(7) . ?
C6 O4 1.224(6) . ?
C6 O3 1.271(6) . ?
C7 C8 1.408(7) . ?
C7 C9 1.500(7) . ?
C8 H8A 0.9300 . ?
C9 O6 1.251(7) . ?
C9 O5 1.260(6) . ?
C10 N1 1.334(7) . ?
C10 C11 1.379(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(8) . ?
C13 C15 1.455(8) . ?
C14 N1 1.334(7) . ?
C14 H14A 0.9300 . ?
C15 N2 1.337(7) . ?
C15 N3 1.342(7) . ?
C16 N4 1.315(7) . ?
C16 N2 1.357(7) . ?
C16 C17 1.467(8) . ?
C17 C18 1.380(8) . ?
C17 C21 1.389(8) . ?
C18 N5 1.342(7) . ?
C18 H18A 0.9300 . ?
C19 N5 1.328(7) . ?
C19 C20 1.364(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
N3 N4 1.359(6) . ?
N3 H3 0.88(2) . ?
N5 Zn1 2.137(5) 7_666 ?
O2 Zn2 1.942(4) 3_545 ?
O5 Zn1 1.999(3) 3_455 ?
O6 Zn1 2.021(4) 7_666 ?

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 O6 133.45(16) 3_545 7_666 y
O5 Zn1 O1 135.29(16) 3_545 . y
O6 Zn1 O1 91.11(16) 7_666 . y
O5 Zn1 N5 88.93(16) 3_545 7_666 y
O6 Zn1 N5 88.13(17) 7_666 7_666 y
O1 Zn1 N5 89.25(17) . 7_666 y
O5 Zn1 N1 90.98(16) 3_545 . y
O6 Zn1 N1 92.42(18) 7_666 . y
O1 Zn1 N1 90.34(17) . . y
N5 Zn1 N1 179.32(19) 7_666 . y
O2 Zn2 O2 102.6(3) 3_455 4_656 y
O2 Zn2 O3 112.37(16) 3_455 2_656 y
O2 Zn2 O3 112.13(17) 4_656 2_656 y
O2 Zn2 O3 112.13(17) 3_455 . y
O2 Zn2 O3 112.37(16) 4_656 . y
O3 Zn2 O3 105.4(2) 2_656 . y
O1 C1 O2 124.3(5) . . ?
O1 C1 C2 117.5(5) . . ?
O2 C1 C2 118.2(5) . . ?
C8 C2 C3 119.2(5) . . ?
C8 C2 C1 120.5(5) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C7 118.5(5) . . ?
C4 C5 C6 118.0(5) . . ?
C7 C5 C6 123.4(4) . . ?
O4 C6 O3 125.2(5) . . ?
O4 C6 C5 120.5(5) . . ?
O3 C6 C5 114.1(5) . . ?
C5 C7 C8 119.7(5) . . ?
C5 C7 C9 121.0(4) . . ?
C8 C7 C9 119.3(5) . . ?
C2 C8 C7 120.9(5) . . ?
C2 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
O6 C9 O5 125.5(5) . . ?
O6 C9 C7 117.8(5) . . ?
O5 C9 C7 116.7(5) . . ?
N1 C10 C11 123.5(5) . . ?
N1 C10 H10A 118.3 . . ?
C11 C10 H10A 118.3 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 117.7(5) . . ?
C12 C13 C15 125.5(5) . . ?
C14 C13 C15 116.7(5) . . ?
N1 C14 C13 124.0(5) . . ?
N1 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
N2 C15 N3 109.0(5) . . ?
N2 C15 C13 123.3(5) . . ?
N3 C15 C13 127.7(5) . . ?
N4 C16 N2 115.2(5) . . ?
N4 C16 C17 122.9(5) . . ?
N2 C16 C17 121.8(5) . . ?
C18 C17 C21 117.4(5) . . ?
C18 C17 C16 119.5(5) . . ?
C21 C17 C16 123.0(5) . . ?
N5 C18 C17 123.7(5) . . ?
N5 C18 H18A 118.2 . . ?
C17 C18 H18A 118.2 . . ?
N5 C19 C20 122.6(6) . . ?
N5 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C17 118.7(6) . . ?
C20 C21 H21A 120.7 . . ?
C17 C21 H21A 120.7 . . ?
C10 N1 C14 116.8(5) . . ?
C10 N1 Zn1 130.1(4) . . ?
C14 N1 Zn1 113.1(4) . . ?
C15 N2 C16 103.0(5) . . ?
C15 N3 N4 110.6(4) . . ?
C15 N3 H3 126(4) . . ?
N4 N3 H3 123(4) . . ?
C16 N4 N3 102.1(4) . . ?
C19 N5 C18 117.7(5) . . ?
C19 N5 Zn1 126.0(4) . 7_666 ?
C18 N5 Zn1 116.2(4) . 7_666 ?
C1 O1 Zn1 127.0(4) . . ?
C1 O2 Zn2 148.9(4) . 3_545 ?
C6 O3 Zn2 118.4(3) . . ?
C9 O5 Zn1 137.9(4) . 3_455 ?
C9 O6 Zn1 139.1(4) . 7_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C8 10.8(8) . . . . ?
O2 C1 C2 C8 -170.3(5) . . . . ?
O1 C1 C2 C3 -168.2(5) . . . . ?
O2 C1 C2 C3 10.7(8) . . . . ?
C8 C2 C3 C4 1.8(8) . . . . ?
C1 C2 C3 C4 -179.2(5) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C3 C4 C5 C7 -4.3(8) . . . . ?
C3 C4 C5 C6 173.9(5) . . . . ?
C4 C5 C6 O4 75.6(7) . . . . ?
C7 C5 C6 O4 -106.4(6) . . . . ?
C4 C5 C6 O3 -99.4(6) . . . . ?
C7 C5 C6 O3 78.7(7) . . . . ?
C4 C5 C7 C8 4.3(8) . . . . ?
C6 C5 C7 C8 -173.7(5) . . . . ?
C4 C5 C7 C9 -174.7(5) . . . . ?
C6 C5 C7 C9 7.2(8) . . . . ?
C3 C2 C8 C7 -1.6(8) . . . . ?
C1 C2 C8 C7 179.4(5) . . . . ?
C5 C7 C8 C2 -1.4(8) . . . . ?
C9 C7 C8 C2 177.6(5) . . . . ?
C5 C7 C9 O6 -169.8(5) . . . . ?
C8 C7 C9 O6 11.2(7) . . . . ?
C5 C7 C9 O5 11.8(7) . . . . ?
C8 C7 C9 O5 -167.2(5) . . . . ?
N1 C10 C11 C12 -2.8(10) . . . . ?
C10 C11 C12 C13 2.0(10) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C11 C12 C13 C15 -178.9(6) . . . . ?
C12 C13 C14 N1 -0.4(9) . . . . ?
C15 C13 C14 N1 178.2(6) . . . . ?
C12 C13 C15 N2 168.4(6) . . . . ?
C14 C13 C15 N2 -10.0(9) . . . . ?
C12 C13 C15 N3 -12.5(10) . . . . ?
C14 C13 C15 N3 169.0(6) . . . . ?
N4 C16 C17 C18 -172.4(6) . . . . ?
N2 C16 C17 C18 4.9(9) . . . . ?
N4 C16 C17 C21 5.4(10) . . . . ?
N2 C16 C17 C21 -177.3(6) . . . . ?
C21 C17 C18 N5 0.3(10) . . . . ?
C16 C17 C18 N5 178.3(6) . . . . ?
N5 C19 C20 C21 -0.5(12) . . . . ?
C19 C20 C21 C17 -0.4(12) . . . . ?
C18 C17 C21 C20 0.4(10) . . . . ?
C16 C17 C21 C20 -177.4(7) . . . . ?
C11 C10 N1 C14 1.9(9) . . . . ?
C11 C10 N1 Zn1 178.6(5) . . . . ?
C13 C14 N1 C10 -0.3(9) . . . . ?
C13 C14 N1 Zn1 -177.5(5) . . . . ?
O5 Zn1 N1 C10 2.9(5) 3_545 . . . ?
O6 Zn1 N1 C10 136.5(5) 7_666 . . . ?
O1 Zn1 N1 C10 -132.4(5) . . . . ?
N5 Zn1 N1 C10 -79(15) 7_666 . . . ?
O5 Zn1 N1 C14 179.8(4) 3_545 . . . ?
O6 Zn1 N1 C14 -46.7(4) 7_666 . . . ?
O1 Zn1 N1 C14 44.5(4) . . . . ?
N5 Zn1 N1 C14 98(15) 7_666 . . . ?
N3 C15 N2 C16 -0.1(7) . . . . ?
C13 C15 N2 C16 179.1(6) . . . . ?
N4 C16 N2 C15 0.1(7) . . . . ?
C17 C16 N2 C15 -177.4(5) . . . . ?
N2 C15 N3 N4 0.0(7) . . . . ?
C13 C15 N3 N4 -179.1(6) . . . . ?
N2 C16 N4 N3 -0.1(7) . . . . ?
C17 C16 N4 N3 177.4(5) . . . . ?
C15 N3 N4 C16 0.0(7) . . . . ?
C20 C19 N5 C18 1.2(10) . . . . ?
C20 C19 N5 Zn1 178.3(5) . . . 7_666 ?
C17 C18 N5 C19 -1.2(9) . . . . ?
C17 C18 N5 Zn1 -178.6(5) . . . 7_666 ?
O2 C1 O1 Zn1 -3.9(8) . . . . ?
C2 C1 O1 Zn1 174.9(3) . . . . ?
O5 Zn1 O1 C1 -11.6(6) 3_545 . . . ?
O6 Zn1 O1 C1 172.6(5) 7_666 . . . ?
N5 Zn1 O1 C1 -99.3(5) 7_666 . . . ?
N1 Zn1 O1 C1 80.2(5) . . . . ?
O1 C1 O2 Zn2 -76.9(10) . . . 3_545 ?
C2 C1 O2 Zn2 104.3(8) . . . 3_545 ?
O4 C6 O3 Zn2 5.6(7) . . . . ?
C5 C6 O3 Zn2 -179.7(3) . . . . ?
O2 Zn2 O3 C6 51.7(4) 3_455 . . . ?
O2 Zn2 O3 C6 -63.2(4) 4_656 . . . ?
O3 Zn2 O3 C6 174.3(4) 2_656 . . . ?
O6 C9 O5 Zn1 21.8(9) . . . 3_455 ?
C7 C9 O5 Zn1 -160.0(4) . . . 3_455 ?
O5 C9 O6 Zn1 1.0(10) . . . 7_666 ?
C7 C9 O6 Zn1 -177.3(4) . . . 7_666 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 916307'
#######################################################################
#
#                 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_aa
_audit_creation_date             2014-07-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H17 Cd2 N5 O9'
_chemical_formula_sum            'C21 H17 Cd2 N5 O9'
_chemical_formula_weight         708.22
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.118(2)
_cell_length_b                   10.261(2)
_cell_length_c                   12.483(3)
_cell_angle_alpha                113.43(3)
_cell_angle_beta                 97.44(3)
_cell_angle_gamma                94.64(3)
_cell_volume                     1166.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8259
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3905
_reflns_number_total             5350
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1502
_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.  The restrained command 'ISOR' was used to 
 restrain some non-H atoms with NPD and ADP problems. These atoms are as 
 follows: O9 O9'.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.43558(5) 0.75562(5) 0.29993(5) 0.01994(16) Uani 1 1 d . . .
Cd2 Cd 0.17505(5) 0.96362(5) 0.27778(5) 0.02209(17) Uani 1 1 d . . .
C1 C 0.5600(8) 0.5702(8) 0.3732(7) 0.0261(17) Uani 1 1 d . . .
C2 C 0.6150(7) 0.4539(7) 0.4019(6) 0.0216(16) Uani 1 1 d . . .
C3 C 0.5377(8) 0.3215(8) 0.3641(6) 0.0223(16) Uani 1 1 d . . .
H3 H 0.4524 0.3040 0.3187 0.027 Uiso 1 1 calc R . .
C4 C 0.5847(7) 0.2143(7) 0.3924(6) 0.0186(15) Uani 1 1 d . . .
C5 C 0.4996(7) 0.0676(8) 0.3455(7) 0.0241(16) Uani 1 1 d . . .
C6 C 0.7132(7) 0.2425(8) 0.4624(7) 0.0236(16) Uani 1 1 d . . .
C7 C 0.7715(7) 0.1383(8) 0.5086(7) 0.0224(16) Uani 1 1 d . . .
C8 C 0.7930(8) 0.3749(8) 0.4970(8) 0.0313(19) Uani 1 1 d . . .
H8 H 0.8791 0.3930 0.5410 0.038 Uiso 1 1 calc R . .
C9 C 0.7443(8) 0.4779(8) 0.4660(7) 0.0308(19) Uani 1 1 d . . .
H9 H 0.7985 0.5652 0.4881 0.037 Uiso 1 1 calc R . .
C10 C 0.4802(8) 0.2155(8) -0.0662(8) 0.0304(18) Uani 1 1 d . . .
H10 H 0.5345 0.1436 -0.0877 0.037 Uiso 1 1 calc R . .
C11 C 0.4365(8) 0.2524(8) 0.0397(8) 0.0321(19) Uani 1 1 d . . .
H11 H 0.4594 0.2049 0.0877 0.039 Uiso 1 1 calc R . .
C12 C 0.3564(8) 0.3631(8) 0.0757(7) 0.0259(17) Uani 1 1 d . . .
H12 H 0.3259 0.3908 0.1476 0.031 Uiso 1 1 calc R . .
C13 C 0.3247(7) 0.4291(7) -0.0002(6) 0.0211(15) Uani 1 1 d . . .
C14 C 0.3715(7) 0.3813(8) -0.1078(7) 0.0242(16) Uani 1 1 d . . .
H14 H 0.3477 0.4236 -0.1597 0.029 Uiso 1 1 calc R . .
C15 C 0.2470(7) 0.5505(7) 0.0279(7) 0.0217(16) Uani 1 1 d . . .
C16 C 0.1259(7) 0.6923(8) -0.0001(7) 0.0215(16) Uani 1 1 d . . .
C17 C 0.0422(7) 0.7587(8) -0.0646(7) 0.0254(17) Uani 1 1 d . . .
C18 C 0.0717(9) 0.7503(9) -0.1718(7) 0.035(2) Uani 1 1 d . . .
H18 H 0.1403 0.7005 -0.2033 0.042 Uiso 1 1 calc R . .
C19 C -0.0002(10) 0.8154(10) -0.2313(8) 0.042(2) Uani 1 1 d . . .
H19 H 0.0225 0.8109 -0.3024 0.051 Uiso 1 1 calc R . .
C20 C -0.1343(8) 0.8862(8) -0.0915(8) 0.0291(18) Uani 1 1 d . . .
H20 H -0.2071 0.9307 -0.0641 0.035 Uiso 1 1 calc R . .
C21 C -0.0656(7) 0.8245(8) -0.0261(7) 0.0257(17) Uani 1 1 d . . .
H21 H -0.0920 0.8273 0.0434 0.031 Uiso 1 1 calc R . .
N1 N 0.4494(6) 0.2767(7) -0.1398(6) 0.0249(14) Uani 1 1 d . . .
N2 N 0.1695(6) 0.5678(7) -0.0590(5) 0.0243(14) Uani 1 1 d . . .
N3 N 0.2543(6) 0.6548(6) 0.1334(5) 0.0223(13) Uani 1 1 d . . .
N4 N 0.1724(6) 0.7488(6) 0.1157(5) 0.0225(14) Uani 1 1 d . . .
N5 N -0.1028(6) 0.8861(7) -0.1914(6) 0.0272(15) Uani 1 1 d . . .
O1 O 0.4377(6) 0.5508(6) 0.3287(5) 0.0318(13) Uani 1 1 d . . .
O2 O 0.6364(6) 0.6820(6) 0.3902(6) 0.0418(16) Uani 1 1 d . . .
O3 O 0.3904(5) 0.0466(6) 0.2752(5) 0.0331(14) Uani 1 1 d . . .
O4 O 0.5449(5) -0.0220(5) 0.3789(5) 0.0284(12) Uani 1 1 d . . .
O5 O 0.7382(5) 0.1504(5) 0.6082(5) 0.0242(12) Uani 1 1 d . . .
O6 O 0.8529(6) 0.0654(6) 0.4602(5) 0.0335(14) Uani 1 1 d . . .
O7 O -0.0506(5) 0.8890(6) 0.2689(5) 0.0339(14) Uani 1 1 d . . .
O8 O 0.1510(6) 1.1472(6) 0.4520(5) 0.0334(13) Uani 1 1 d . . .
O9 O -0.0800(14) 0.6390(10) 0.2972(9) 0.047(4) Uiso 0.71(3) 1 d P A 1
H7A H -0.1045 0.8105 0.2215 0.057 Uiso 1 1 d R . .
H7B H -0.1098 0.9448 0.3241 0.057 Uiso 1 1 d R . .
H8A H 0.2061 1.2053 0.5094 0.057 Uiso 1 1 d R . .
H8B H 0.1369 1.0857 0.4856 0.057 Uiso 1 1 d R . .
O9' O -0.016(3) 0.628(2) 0.273(2) 0.034(8) Uiso 0.29(3) 1 d P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.366(6) 2_665 ?
Cd1 N3 2.398(6) . ?
Cd1 O1 2.270(5) . ?
Cd1 O2 2.511(6) . ?
Cd1 O4 2.219(5) 1_565 ?
Cd1 O5 2.293(5) 2_666 ?
Cd2 N4 2.320(6) . ?
Cd2 N5 2.319(6) 2_575 ?
Cd2 O3 2.283(5) 1_565 ?
Cd2 O5 2.310(5) 2_666 ?
Cd2 O7 2.322(5) . ?
Cd2 O8 2.300(6) . ?
C1 C2 1.502(9) . ?
C1 O1 1.255(9) . ?
C1 O2 1.256(9) . ?
C2 C3 1.379(10) . ?
C2 C9 1.391(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C4 C5 1.519(9) . ?
C4 C6 1.408(10) . ?
C5 O3 1.263(9) . ?
C5 O4 1.247(9) . ?
C6 C7 1.526(9) . ?
C6 C8 1.396(10) . ?
C7 O5 1.291(9) . ?
C7 O6 1.213(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(12) . ?
C10 N1 1.323(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(10) . ?
C13 C14 1.395(10) . ?
C13 C15 1.475(10) . ?
C14 H14 0.9300 . ?
C14 N1 1.345(9) . ?
C15 N2 1.333(9) . ?
C15 N3 1.314(9) . ?
C16 C17 1.477(10) . ?
C16 N2 1.340(9) . ?
C16 N4 1.327(9) . ?
C17 C18 1.380(11) . ?
C17 C21 1.368(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(10) . ?
C19 H19 0.9300 . ?
C19 N5 1.350(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(10) . ?
C20 N5 1.325(10) . ?
C21 H21 0.9300 . ?
N1 Cd1 2.366(6) 2_665 ?
N3 N4 1.385(7) . ?
N5 Cd2 2.319(6) 2_575 ?
O3 Cd2 2.283(5) 1_545 ?
O4 Cd1 2.219(5) 1_545 ?
O5 Cd1 2.293(5) 2_666 ?
O5 Cd2 2.310(5) 2_666 ?
O7 H7A 0.8736 . ?
O7 H7B 1.0051 . ?
O8 H8A 0.8260 . ?
O8 H8B 0.8969 . ?

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 N3 78.3(2) 2_665 . ?
N1 Cd1 O2 86.2(2) 2_665 . ?
N3 Cd1 O2 139.48(19) . . ?
O1 Cd1 N1 105.9(2) . 2_665 ?
O1 Cd1 N3 94.4(2) . . ?
O1 Cd1 O2 54.18(18) . . ?
O1 Cd1 O5 101.67(19) . 2_666 ?
O4 Cd1 N1 85.0(2) 1_565 2_665 ?
O4 Cd1 N3 126.78(19) 1_565 . ?
O4 Cd1 O1 138.81(19) 1_565 . ?
O4 Cd1 O2 88.14(19) 1_565 . ?
O4 Cd1 O5 87.01(19) 1_565 2_666 ?
O5 Cd1 N1 146.23(19) 2_666 2_665 ?
O5 Cd1 N3 80.5(2) 2_666 . ?
O5 Cd1 O2 126.3(2) 2_666 . ?
N4 Cd2 O7 87.3(2) . . ?
N5 Cd2 N4 103.1(2) 2_575 . ?
N5 Cd2 O7 87.3(2) 2_575 . ?
O3 Cd2 N4 92.7(2) 1_565 . ?
O3 Cd2 N5 87.6(2) 1_565 2_575 ?
O3 Cd2 O5 88.68(18) 1_565 2_666 ?
O3 Cd2 O7 174.76(19) 1_565 . ?
O3 Cd2 O8 97.0(2) 1_565 . ?
O5 Cd2 N4 86.05(19) 2_666 . ?
O5 Cd2 N5 170.2(2) 2_666 2_575 ?
O5 Cd2 O7 96.55(19) 2_666 . ?
O8 Cd2 N4 168.0(2) . . ?
O8 Cd2 N5 84.4(2) . 2_575 ?
O8 Cd2 O5 87.13(19) . 2_666 ?
O8 Cd2 O7 83.7(2) . . ?
O1 C1 C2 118.4(7) . . ?
O1 C1 O2 121.2(7) . . ?
O2 C1 C2 120.3(7) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C9 119.2(7) . . ?
C9 C2 C1 120.6(7) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 C6 118.9(6) . . ?
C6 C4 C5 121.1(6) . . ?
O3 C5 C4 117.5(7) . . ?
O4 C5 C4 116.8(6) . . ?
O4 C5 O3 125.8(7) . . ?
C4 C6 C7 124.0(6) . . ?
C8 C6 C4 119.7(7) . . ?
C8 C6 C7 116.3(6) . . ?
O5 C7 C6 113.4(6) . . ?
O6 C7 C6 120.6(7) . . ?
O6 C7 O5 125.5(6) . . ?
C6 C8 H8 120.0 . . ?
C9 C8 C6 119.9(7) . . ?
C9 C8 H8 120.0 . . ?
C2 C9 H9 119.5 . . ?
C8 C9 C2 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C11 C10 H10 118.3 . . ?
N1 C10 H10 118.3 . . ?
N1 C10 C11 123.5(7) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(7) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.5(7) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 C15 123.6(7) . . ?
C14 C13 C15 117.7(7) . . ?
C13 C14 H14 118.6 . . ?
N1 C14 C13 122.8(7) . . ?
N1 C14 H14 118.6 . . ?
N2 C15 C13 120.1(7) . . ?
N3 C15 C13 125.5(6) . . ?
N3 C15 N2 114.1(6) . . ?
N2 C16 C17 120.7(7) . . ?
N4 C16 C17 126.0(7) . . ?
N4 C16 N2 113.2(6) . . ?
C18 C17 C16 118.2(7) . . ?
C21 C17 C16 123.9(7) . . ?
C21 C17 C18 117.9(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.6 . . ?
N5 C19 C18 122.8(8) . . ?
N5 C19 H19 118.6 . . ?
C21 C20 H20 118.1 . . ?
N5 C20 H20 118.1 . . ?
N5 C20 C21 123.9(8) . . ?
C17 C21 C20 119.1(8) . . ?
C17 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C10 N1 Cd1 121.4(5) . 2_665 ?
C10 N1 C14 118.0(7) . . ?
C14 N1 Cd1 119.2(5) . 2_665 ?
C15 N2 C16 102.2(6) . . ?
C15 N3 Cd1 130.7(5) . . ?
C15 N3 N4 105.2(6) . . ?
N4 N3 Cd1 116.6(4) . . ?
C16 N4 Cd2 137.5(5) . . ?
C16 N4 N3 105.3(6) . . ?
N3 N4 Cd2 116.6(4) . . ?
C19 N5 Cd2 117.0(5) . 2_575 ?
C20 N5 Cd2 125.0(5) . 2_575 ?
C20 N5 C19 116.6(7) . . ?
C1 O1 Cd1 97.9(5) . . ?
C1 O2 Cd1 86.7(5) . . ?
C5 O3 Cd2 131.5(5) . 1_545 ?
C5 O4 Cd1 118.5(5) . 1_545 ?
Cd1 O5 Cd2 101.9(2) 2_666 2_666 ?
C7 O5 Cd1 132.0(4) . 2_666 ?
C7 O5 Cd2 125.2(4) . 2_666 ?
Cd2 O7 H7A 131.6 . . ?
Cd2 O7 H7B 125.4 . . ?
H7A O7 H7B 103.0 . . ?
Cd2 O8 H8A 132.6 . . ?
Cd2 O8 H8B 91.4 . . ?
H8A O8 H8B 94.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N3 N4 Cd2 -20.1(6) . . . . ?
Cd1 N3 N4 C16 152.0(5) . . . . ?
C1 C2 C3 C4 -178.1(7) . . . . ?
C1 C2 C9 C8 177.1(8) . . . . ?
C2 C1 O1 Cd1 -176.3(6) . . . . ?
C2 C1 O2 Cd1 176.4(7) . . . . ?
C2 C3 C4 C5 -177.6(7) . . . . ?
C2 C3 C4 C6 0.8(11) . . . . ?
C3 C2 C9 C8 -3.4(12) . . . . ?
C3 C4 C5 O3 4.2(11) . . . . ?
C3 C4 C5 O4 -176.6(7) . . . . ?
C3 C4 C6 C7 174.4(7) . . . . ?
C3 C4 C6 C8 -3.0(11) . . . . ?
C4 C5 O3 Cd2 -127.9(6) . . . 1_545 ?
C4 C5 O4 Cd1 -174.1(5) . . . 1_545 ?
C4 C6 C7 O5 -86.6(9) . . . . ?
C4 C6 C7 O6 101.3(9) . . . . ?
C4 C6 C8 C9 2.1(13) . . . . ?
C5 C4 C6 C7 -7.1(11) . . . . ?
C5 C4 C6 C8 175.4(7) . . . . ?
C6 C4 C5 O3 -174.2(7) . . . . ?
C6 C4 C5 O4 5.0(11) . . . . ?
C6 C7 O5 Cd1 21.3(9) . . . 2_666 ?
C6 C7 O5 Cd2 -171.6(4) . . . 2_666 ?
C6 C8 C9 C2 1.2(13) . . . . ?
C7 C6 C8 C9 -175.6(8) . . . . ?
C8 C6 C7 O5 90.9(9) . . . . ?
C8 C6 C7 O6 -81.2(10) . . . . ?
C9 C2 C3 C4 2.3(12) . . . . ?
C10 C11 C12 C13 0.5(11) . . . . ?
C11 C10 N1 Cd1 166.7(6) . . . 2_665 ?
C11 C10 N1 C14 0.4(12) . . . . ?
C11 C12 C13 C14 1.1(10) . . . . ?
C11 C12 C13 C15 -177.3(7) . . . . ?
C12 C13 C14 N1 -2.1(11) . . . . ?
C12 C13 C15 N2 -149.6(7) . . . . ?
C12 C13 C15 N3 36.3(11) . . . . ?
C13 C14 N1 Cd1 -165.3(5) . . . 2_665 ?
C13 C14 N1 C10 1.3(11) . . . . ?
C13 C15 N2 C16 -175.3(7) . . . . ?
C13 C15 N3 Cd1 27.7(11) . . . . ?
C13 C15 N3 N4 175.5(7) . . . . ?
C14 C13 C15 N2 32.0(10) . . . . ?
C14 C13 C15 N3 -142.0(8) . . . . ?
C15 C13 C14 N1 176.4(6) . . . . ?
C15 N3 N4 Cd2 -173.3(5) . . . . ?
C15 N3 N4 C16 -1.2(8) . . . . ?
C16 C17 C18 C19 -177.4(8) . . . . ?
C16 C17 C21 C20 178.2(7) . . . . ?
C17 C16 N2 C15 175.9(7) . . . . ?
C17 C16 N4 Cd2 -5.4(13) . . . . ?
C17 C16 N4 N3 -175.0(7) . . . . ?
C17 C18 C19 N5 -1.7(14) . . . . ?
C18 C17 C21 C20 -3.8(11) . . . . ?
C18 C19 N5 Cd2 164.8(7) . . . 2_575 ?
C18 C19 N5 C20 -1.9(13) . . . . ?
C21 C17 C18 C19 4.5(13) . . . . ?
C21 C20 N5 Cd2 -162.8(6) . . . 2_575 ?
C21 C20 N5 C19 2.7(12) . . . . ?
N1 Cd1 N3 C15 40.9(7) 2_665 . . . ?
N1 Cd1 N3 N4 -104.0(5) 2_665 . . . ?
N1 Cd1 O1 C1 72.3(5) 2_665 . . . ?
N1 Cd1 O2 C1 -111.9(5) 2_665 . . . ?
N1 C10 C11 C12 -1.3(13) . . . . ?
N2 C15 N3 Cd1 -146.7(5) . . . . ?
N2 C15 N3 N4 1.1(9) . . . . ?
N2 C16 C17 C18 -38.1(11) . . . . ?
N2 C16 C17 C21 139.9(8) . . . . ?
N2 C16 N4 Cd2 170.5(5) . . . . ?
N2 C16 N4 N3 0.9(8) . . . . ?
N3 Cd1 O1 C1 151.3(5) . . . . ?
N3 Cd1 O2 C1 -44.9(6) . . . . ?
N3 C15 N2 C16 -0.6(9) . . . . ?
N4 C16 C17 C18 137.5(9) . . . . ?
N4 C16 C17 C21 -44.5(12) . . . . ?
N4 C16 N2 C15 -0.3(9) . . . . ?
N5 Cd2 N4 C16 -11.5(8) 2_575 . . . ?
N5 Cd2 N4 N3 157.2(5) 2_575 . . . ?
N5 C20 C21 C17 0.2(12) . . . . ?
O1 Cd1 N3 C15 -64.4(7) . . . . ?
O1 Cd1 N3 N4 150.6(5) . . . . ?
O1 Cd1 O2 C1 0.8(4) . . . . ?
O1 C1 C2 C3 9.4(11) . . . . ?
O1 C1 C2 C9 -171.0(7) . . . . ?
O1 C1 O2 Cd1 -1.4(8) . . . . ?
O2 Cd1 N3 C15 -28.8(8) . . . . ?
O2 Cd1 N3 N4 -173.7(4) . . . . ?
O2 Cd1 O1 C1 -0.8(4) . . . . ?
O2 C1 C2 C3 -168.5(8) . . . . ?
O2 C1 C2 C9 11.1(12) . . . . ?
O2 C1 O1 Cd1 1.6(9) . . . . ?
O3 Cd2 N4 C16 -99.7(8) 1_565 . . . ?
O3 Cd2 N4 N3 69.0(5) 1_565 . . . ?
O3 C5 O4 Cd1 5.0(11) . . . 1_545 ?
O4 Cd1 N3 C15 115.5(6) 1_565 . . . ?
O4 Cd1 N3 N4 -29.5(6) 1_565 . . . ?
O4 Cd1 O1 C1 -28.6(6) 1_565 . . . ?
O4 Cd1 O2 C1 163.0(5) 1_565 . . . ?
O4 C5 O3 Cd2 53.1(11) . . . 1_545 ?
O5 Cd1 N3 C15 -165.5(7) 2_666 . . . ?
O5 Cd1 N3 N4 49.5(5) 2_666 . . . ?
O5 Cd1 O1 C1 -127.5(5) 2_666 . . . ?
O5 Cd1 O2 C1 78.1(5) 2_666 . . . ?
O5 Cd2 N4 C16 171.8(8) 2_666 . . . ?
O5 Cd2 N4 N3 -19.5(5) 2_666 . . . ?
O6 C7 O5 Cd1 -167.0(5) . . . 2_666 ?
O6 C7 O5 Cd2 0.1(10) . . . 2_666 ?
O7 Cd2 N4 C16 75.1(8) . . . . ?
O7 Cd2 N4 N3 -116.2(5) . . . . ?
O8 Cd2 N4 C16 116.3(10) . . . . ?
O8 Cd2 N4 N3 -75.0(11) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 916308'
#######################################################################
#
#                 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_aa
_audit_creation_date             2014-08-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H28 Cd4 N10 O15'
_chemical_formula_sum            'C42 H28 Cd4 N10 O15'
_chemical_formula_weight         1362.39
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.246(2)
_cell_length_b                   14.057(3)
_cell_length_c                   15.526(3)
_cell_angle_alpha                109.87(3)
_cell_angle_beta                 97.37(3)
_cell_angle_gamma                93.56(3)
_cell_volume                     2072.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12300
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4981
_reflns_number_total             7514
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1466
_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.  The restrained command 'ISOR' was used to 
 restrain some non-H atoms with NPD and ADP problems. These atoms are as 
 follows: O8 C25.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.62672(8) 0.48478(6) 0.37940(5) 0.0243(2) Uani 1 1 d . . .
Cd2 Cd 0.39420(8) 0.49241(6) 0.18285(5) 0.0249(2) Uani 1 1 d . . .
Cd3 Cd 0.32146(8) 0.18242(6) 0.04879(5) 0.0251(2) Uani 1 1 d . . .
Cd4 Cd 0.67439(9) 0.81688(7) 0.46141(6) 0.0367(3) Uani 1 1 d . . .
C3 C 1.2444(10) 0.5982(8) 0.4021(7) 0.024(3) Uani 1 1 d . . .
C4 C 0.8681(11) 0.5762(9) 0.3899(7) 0.032(3) Uani 1 1 d . . .
C5 C 0.3210(10) 0.0975(7) 0.2226(7) 0.019(2) Uani 1 1 d . . .
C6 C -0.0941(11) 0.4169(8) 0.1499(8) 0.030(3) Uani 1 1 d . . .
H6 H -0.0723 0.4865 0.1649 0.02(3) Uani 1 1 calc R . .
C7 C 1.0340(11) 1.2232(8) 0.3154(7) 0.036(3) Uani 1 1 d . . .
H7 H 1.0271 1.2688 0.2839 0.043 Uiso 1 1 calc R . .
C8 C 1.2731(10) 0.6975(7) 0.4035(7) 0.021(2) Uani 1 1 d . . .
C9 C 0.0593(12) -0.1668(8) 0.1972(8) 0.030(3) Uani 1 1 d . . .
H9 H 0.1286 -0.1584 0.2451 0.02(3) Uani 1 1 calc R . .
C10 C 0.4715(11) 0.8424(7) 0.1696(7) 0.028(3) Uani 1 1 d . . .
H10 H 0.4867 0.9055 0.1635 0.033 Uiso 1 1 calc R . .
C11 C 0.4424(10) 0.1578(7) 0.2803(6) 0.018(2) Uani 1 1 d . . .
C12 C 0.5364(12) 0.1135(8) 0.3235(7) 0.028(3) Uani 1 1 d . . .
H12 H 0.5189 0.0459 0.3184 0.02(3) Uani 1 1 calc R . .
C13 C 0.1480(10) 0.3963(7) 0.1511(7) 0.021(2) Uani 1 1 d . . .
C14 C 1.0092(10) 0.6206(8) 0.3944(7) 0.025(3) Uani 1 1 d . . .
C15 C 0.9406(12) 1.1404(9) 0.2920(8) 0.033(3) Uani 1 1 d . . .
H15 H 0.8706 1.1292 0.2439 0.03(3) Uani 1 1 calc R . .
C16 C -0.2615(10) 0.2741(7) 0.1107(6) 0.022(2) Uani 1 1 d . . .
C17 C 0.6774(11) 0.2682(8) 0.3759(7) 0.029(3) Uani 1 1 d . . .
H17 H 0.7607 0.3037 0.4027 0.02(3) Uani 1 1 calc R . .
C18 C 1.1695(11) 0.7577(8) 0.4014(7) 0.029(3) Uani 1 1 d . . .
H18 H 1.1883 0.8246 0.4048 0.034 Uiso 1 1 calc R . .
C19 C 0.5404(10) 0.7138(7) 0.2241(7) 0.025(3) Uani 1 1 d . . .
H19 H 0.6059 0.6895 0.2557 0.030 Uiso 1 1 calc R . .
C20 C -0.2242(10) 0.3797(7) 0.1405(7) 0.021(2) Uani 1 1 d . . .
C21 C 0.5649(10) 0.8098(7) 0.2222(7) 0.018(2) Uani 1 1 d . . .
C22 C 0.3365(12) 0.6874(8) 0.1360(8) 0.031(3) Uani 1 1 d . . .
H22 H 0.2567 0.6466 0.1085 0.02(3) Uani 1 1 calc R . .
C23 C -0.4028(11) 0.2265(8) 0.0900(7) 0.027(3) Uani 1 1 d . . .
C24 C -0.0307(10) 0.2479(8) 0.1119(7) 0.023(3) Uani 1 1 d . . .
H24 H 0.0340 0.2035 0.1049 0.03(3) Uani 1 1 calc R . .
C25 C 1.4129(12) 0.7481(8) 0.4227(7) 0.028(3) Uani 1 1 d U . .
C26 C 1.0400(12) 0.7191(9) 0.3944(8) 0.032(3) Uani 1 1 d . . .
H26 H 0.9722 0.7590 0.3896 0.03(3) Uani 1 1 calc R . .
C27 C 1.0612(10) 1.0920(7) 0.4097(6) 0.023(3) Uani 1 1 d . . .
H27 H 1.0715 1.0472 0.4418 0.027 Uiso 1 1 calc R . .
C28 C 0.0541(11) -0.0967(7) 0.1512(7) 0.025(3) Uani 1 1 d . . .
C29 C -0.0372(13) -0.2481(8) 0.1723(8) 0.036(3) Uani 1 1 d . . .
H29 H -0.0331 -0.2954 0.2021 0.02(3) Uani 1 1 calc R . .
C30 C 0.1547(10) -0.0114(7) 0.1678(7) 0.021(2) Uani 1 1 d . . .
C31 C 0.6881(11) 0.8744(7) 0.2764(7) 0.025(3) Uani 1 1 d . . .
C32 C 0.9512(10) 1.0728(7) 0.3410(7) 0.023(3) Uani 1 1 d . . .
C33 C 0.8525(11) 0.9853(7) 0.3260(7) 0.023(3) Uani 1 1 d . . .
C34 C 0.6536(11) 0.1680(8) 0.3730(7) 0.027(3) Uani 1 1 d . . .
H34 H 0.7151 0.1396 0.4036 0.02(3) Uani 1 1 calc R . .
C35 C -0.1626(10) 0.2107(7) 0.0972(7) 0.020(2) Uani 1 1 d . . .
H35 H -0.1856 0.1407 0.0776 0.024 Uiso 1 1 calc R . .
C36 C -0.1399(12) -0.2579(8) 0.1023(8) 0.034(3) Uani 1 1 d . . .
H36 H -0.2039 -0.3138 0.0844 0.041 Uiso 1 1 calc R . .
C37 C -0.0554(10) -0.1106(7) 0.0832(6) 0.024(3) Uani 1 1 d . . .
H37 H -0.0631 -0.0636 0.0532 0.028 Uiso 1 1 calc R . .
C38 C 1.1363(12) 1.2379(8) 0.3848(7) 0.035(3) Uani 1 1 d . . .
H38 H 1.1977 1.2951 0.4013 0.042 Uiso 1 1 calc R . .
C39 C 0.3547(11) 0.7798(8) 0.1261(7) 0.035(3) Uani 1 1 d . . .
H39 H 0.2899 0.8005 0.0907 0.042 Uiso 1 1 calc R . .
C40 C 1.3465(11) 0.5260(8) 0.4039(8) 0.032(3) Uani 1 1 d . . .
C41 C -0.3227(10) 0.4577(8) 0.1598(7) 0.024(3) Uani 1 1 d . . .
C42 C 0.4695(11) 0.2596(8) 0.2935(7) 0.027(3) Uani 1 1 d . . .
H42 H 0.4062 0.2917 0.2685 0.02(3) Uani 1 1 calc R . .
N1 N 0.5869(9) 0.3145(6) 0.3422(6) 0.025(2) Uani 1 1 d . . .
N2 N 0.2563(8) 0.0209(6) 0.2398(6) 0.024(2) Uani 1 1 d . . .
N3 N 0.1576(9) 0.0372(6) 0.1091(6) 0.029(2) Uani 1 1 d . . .
N4 N 0.2656(8) 0.1090(6) 0.1447(5) 0.022(2) Uani 1 1 d . . .
N5 N -0.1520(8) -0.1908(6) 0.0589(6) 0.027(2) Uani 1 1 d . . .
N6 N 0.4277(9) 0.6530(6) 0.1833(6) 0.028(2) Uani 1 1 d . . .
N7 N 0.7531(8) 0.9485(6) 0.2541(5) 0.019(2) Uani 1 1 d . . .
N8 N 0.7441(9) 0.8689(6) 0.3559(6) 0.030(2) Uani 1 1 d . . .
N9 N 0.8526(9) 0.9404(6) 0.3885(6) 0.029(2) Uani 1 1 d . . .
N10 N 1.1522(8) 1.1717(6) 0.4313(6) 0.026(2) Uani 1 1 d . . .
O1 O 0.8514(7) 0.4858(6) 0.3857(5) 0.038(2) Uani 1 1 d . . .
O2 O 0.7736(7) 0.6312(6) 0.3918(5) 0.038(2) Uani 1 1 d . . .
O3 O 1.3554(8) 0.4835(5) 0.4620(5) 0.034(2) Uani 1 1 d . . .
O4 O 1.4168(7) 0.5069(5) 0.3384(4) 0.0287(18) Uani 1 1 d . . .
O5 O 1.5066(7) 0.7065(6) 0.4529(5) 0.037(2) Uani 1 1 d . . .
O6 O 1.4332(7) 0.8310(5) 0.4108(6) 0.041(2) Uani 1 1 d . . .
O7 O 0.2392(7) 0.3396(5) 0.1502(5) 0.0301(18) Uani 1 1 d . . .
O8 O 0.1686(8) 0.4895(5) 0.1642(5) 0.036(2) Uani 1 1 d U . .
O9 O -0.4032(7) 0.4546(5) 0.2153(5) 0.0309(19) Uani 1 1 d . . .
O10 O -0.3206(9) 0.5209(6) 0.1203(6) 0.054(3) Uani 1 1 d . . .
O11 O -0.4907(7) 0.2751(5) 0.0617(5) 0.0322(19) Uani 1 1 d . . .
O12 O -0.4318(8) 0.1457(5) 0.0983(6) 0.045(2) Uani 1 1 d . . .
O13 O 0.3926(10) 0.4247(8) 0.0243(6) 0.043(3) Uani 1 1 d . . .
H13A H 0.4637 0.3964 0.0126 0.04(4) Uani 1 1 d R . .
H13B H 0.3885 0.4723 0.0011 0.04(4) Uani 1 1 d R . .
C1 C 0.0058(10) 0.3535(7) 0.1376(7) 0.022(2) Uani 1 1 d . . .
C2 C 1.1115(12) 0.5605(9) 0.3979(7) 0.029(3) Uani 1 1 d . . .
H2 H 1.0922 0.4948 0.3975 0.02(3) Uani 1 1 calc R . .
O14 O 0.3314(7) 0.0342(5) -0.0768(5) 0.036(2) Uani 1 1 d . . .
H14A H 0.2938 0.0403 -0.1265 0.054 Uiso 1 1 d R . .
H14B H 0.2920 -0.0163 -0.0687 0.054 Uiso 1 1 d R . .
O15 O 0.6699(9) 0.9836(5) 0.5752(5) 0.042(2) Uani 1 1 d . . .
H15A H 0.7129 0.9870 0.6270 0.063 Uiso 1 1 d R . .
H15B H 0.5902 0.9938 0.5813 0.063 Uiso 1 1 d R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 C4 2.675(11) . ?
Cd1 N1 2.261(8) . ?
Cd1 O1 2.291(7) . ?
Cd1 O2 2.411(8) . ?
Cd1 O3 2.329(7) 2_766 ?
Cd1 O4 2.234(7) 1_455 ?
Cd1 O9 2.412(7) 1_655 ?
Cd2 C13 2.691(10) . ?
Cd2 N6 2.260(8) . ?
Cd2 O4 2.334(7) 1_455 ?
Cd2 O7 2.455(7) . ?
Cd2 O8 2.288(8) . ?
Cd2 O9 2.213(7) 1_655 ?
Cd2 O13 2.316(9) . ?
Cd3 N4 2.191(8) . ?
Cd3 N5 2.289(9) 2 ?
Cd3 O7 2.506(7) . ?
Cd3 O11 2.204(7) 1_655 ?
Cd3 O14 2.338(7) . ?
Cd4 C25 2.710(12) 1_455 ?
Cd4 N8 2.186(9) . ?
Cd4 N10 2.232(9) 2_776 ?
Cd4 O4 9.094(7) . ?
Cd4 O5 2.202(7) 1_455 ?
Cd4 O6 2.536(8) 1_455 ?
Cd4 O15 2.415(7) . ?
C3 C8 1.401(13) . ?
C3 C40 1.506(14) . ?
C3 C2 1.416(14) . ?
C4 C14 1.522(14) . ?
C4 O1 1.250(13) . ?
C4 O2 1.273(13) . ?
C5 C11 1.461(13) . ?
C5 N2 1.351(12) . ?
C5 N4 1.334(12) . ?
C6 H6 0.9300 . ?
C6 C20 1.372(14) . ?
C6 C1 1.389(14) . ?
C7 H7 0.9300 . ?
C7 C15 1.373(15) . ?
C7 C38 1.354(15) . ?
C8 C18 1.402(14) . ?
C8 C25 1.505(14) . ?
C9 H9 0.9300 . ?
C9 C28 1.401(14) . ?
C9 C29 1.376(15) . ?
C10 H10 0.9300 . ?
C10 C21 1.378(14) . ?
C10 C39 1.386(14) . ?
C11 C12 1.398(15) . ?
C11 C42 1.380(14) . ?
C12 H12 0.9300 . ?
C12 C34 1.367(14) . ?
C13 O7 1.264(12) . ?
C13 O8 1.255(11) . ?
C13 C1 1.501(13) . ?
C14 C26 1.401(15) . ?
C14 C2 1.393(15) . ?
C15 H15 0.9300 . ?
C15 C32 1.407(15) . ?
C16 C20 1.408(13) . ?
C16 C23 1.504(14) . ?
C16 C35 1.380(13) . ?
C17 H17 0.9300 . ?
C17 C34 1.399(15) . ?
C17 N1 1.318(14) . ?
C18 H18 0.9300 . ?
C18 C26 1.378(15) . ?
C19 H19 0.9300 . ?
C19 C21 1.368(13) . ?
C19 N6 1.337(12) . ?
C20 C41 1.517(13) . ?
C21 C31 1.481(13) . ?
C22 H22 0.9300 . ?
C22 C39 1.364(15) . ?
C22 N6 1.330(14) . ?
C23 O11 1.284(12) . ?
C23 O12 1.209(12) . ?
C24 H24 0.9300 . ?
C24 C35 1.380(13) . ?
C24 C1 1.411(14) . ?
C25 Cd4 2.710(12) 1_655 ?
C25 O5 1.275(12) . ?
C25 O6 1.250(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C32 1.392(14) . ?
C27 N10 1.332(12) . ?
C28 C30 1.461(13) . ?
C28 C37 1.393(14) . ?
C29 H29 0.9300 . ?
C29 C36 1.377(16) . ?
C30 N2 1.356(12) . ?
C30 N3 1.313(12) . ?
C31 N7 1.366(12) . ?
C31 N8 1.322(13) . ?
C32 C33 1.476(13) . ?
C33 N7 1.343(12) . ?
C33 N9 1.326(12) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 N5 1.335(13) . ?
C37 H37 0.9300 . ?
C37 N5 1.368(12) . ?
C38 H38 0.9300 . ?
C38 N10 1.363(13) . ?
C39 H39 0.9300 . ?
C40 O3 1.238(12) . ?
C40 O4 1.285(12) . ?
C41 O9 1.275(11) . ?
C41 O10 1.239(12) . ?
C42 H42 0.9300 . ?
C42 N1 1.367(13) . ?
N3 N4 1.369(11) . ?
N5 Cd3 2.289(9) 2 ?
N8 N9 1.369(11) . ?
N10 Cd4 2.232(8) 2_776 ?
O3 Cd1 2.329(7) 2_766 ?
O4 Cd1 2.234(7) 1_655 ?
O4 Cd2 2.334(7) 1_655 ?
O5 Cd4 2.202(7) 1_655 ?
O6 Cd4 2.536(8) 1_655 ?
O9 Cd1 2.412(7) 1_455 ?
O9 Cd2 2.213(7) 1_455 ?
O11 Cd3 2.204(7) 1_455 ?
O13 H13A 0.8624 . ?
O13 H13B 0.8615 . ?
C2 H2 0.9300 . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8498 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 C4 122.0(4) . . ?
N1 Cd1 O1 94.8(3) . . ?
N1 Cd1 O2 149.5(3) . . ?
N1 Cd1 O3 93.2(3) . 2_766 ?
N1 Cd1 O9 87.4(3) . 1_655 ?
O1 Cd1 C4 27.8(3) . . ?
O1 Cd1 O2 56.2(2) . . ?
O1 Cd1 O3 91.7(3) . 2_766 ?
O1 Cd1 O9 91.2(3) . 1_655 ?
O2 Cd1 C4 28.4(3) . . ?
O2 Cd1 O9 84.4(3) . 1_655 ?
O3 Cd1 C4 95.0(3) 2_766 . ?
O3 Cd1 O2 96.4(3) 2_766 . ?
O3 Cd1 O9 177.0(2) 2_766 1_655 ?
O4 Cd1 C4 137.3(3) 1_455 . ?
O4 Cd1 N1 95.2(3) 1_455 . ?
O4 Cd1 O1 161.1(3) 1_455 . ?
O4 Cd1 O2 110.4(3) 1_455 . ?
O4 Cd1 O3 103.7(2) 1_455 2_766 ?
O4 Cd1 O9 73.3(2) 1_455 1_655 ?
O9 Cd1 C4 87.1(3) 1_655 . ?
N6 Cd2 C13 121.0(3) . . ?
N6 Cd2 O4 105.9(3) . 1_455 ?
N6 Cd2 O7 148.2(3) . . ?
N6 Cd2 O8 93.6(3) . . ?
N6 Cd2 O13 91.6(3) . . ?
O4 Cd2 C13 90.5(3) 1_455 . ?
O4 Cd2 O7 86.7(2) 1_455 . ?
O7 Cd2 C13 28.0(3) . . ?
O8 Cd2 C13 27.7(3) . . ?
O8 Cd2 O4 94.7(3) . 1_455 ?
O8 Cd2 O7 55.7(2) . . ?
O8 Cd2 O13 92.2(3) . . ?
O9 Cd2 C13 135.4(3) 1_655 . ?
O9 Cd2 N6 103.5(3) 1_655 . ?
O9 Cd2 O4 75.3(2) 1_655 1_455 ?
O9 Cd2 O7 107.9(3) 1_655 . ?
O9 Cd2 O8 161.9(3) 1_655 . ?
O9 Cd2 O13 93.0(3) 1_655 . ?
O13 Cd2 C13 87.2(3) . . ?
O13 Cd2 O4 160.7(3) . 1_455 ?
O13 Cd2 O7 82.3(3) . . ?
N4 Cd3 N5 115.5(3) . 2 ?
N4 Cd3 O7 87.0(3) . . ?
N4 Cd3 O11 127.2(3) . 1_655 ?
N4 Cd3 O14 97.5(3) . . ?
N5 Cd3 O7 83.0(3) 2 . ?
N5 Cd3 O14 78.2(3) 2 . ?
O11 Cd3 N5 116.0(3) 1_655 2 ?
O11 Cd3 O7 88.3(2) 1_655 . ?
O11 Cd3 O14 103.3(3) 1_655 . ?
O14 Cd3 O7 160.8(2) . . ?
C25 Cd4 O4 133.2(2) 1_455 . ?
N8 Cd4 C25 113.6(3) . 1_455 ?
N8 Cd4 N10 108.3(3) . 2_776 ?
N8 Cd4 O4 75.3(2) . . ?
N8 Cd4 O5 131.3(3) . 1_455 ?
N8 Cd4 O6 93.8(3) . 1_455 ?
N8 Cd4 O15 96.7(3) . . ?
N10 Cd4 C25 138.0(3) 2_776 1_455 ?
N10 Cd4 O4 55.8(2) 2_776 . ?
N10 Cd4 O6 152.6(3) 2_776 1_455 ?
N10 Cd4 O15 77.5(3) 2_776 . ?
O5 Cd4 C25 27.7(3) 1_455 1_455 ?
O5 Cd4 N10 114.7(3) 1_455 2_776 ?
O5 Cd4 O4 111.3(2) 1_455 . ?
O5 Cd4 O6 55.0(3) 1_455 1_455 ?
O5 Cd4 O15 113.5(3) 1_455 . ?
O6 Cd4 C25 27.3(3) 1_455 1_455 ?
O6 Cd4 O4 149.15(18) 1_455 . ?
O15 Cd4 C25 100.2(3) . 1_455 ?
O15 Cd4 O4 125.2(2) . . ?
O15 Cd4 O6 84.3(3) . 1_455 ?
C8 C3 C40 124.4(10) . . ?
C8 C3 C2 119.3(10) . . ?
C2 C3 C40 116.3(10) . . ?
C14 C4 Cd1 175.8(9) . . ?
O1 C4 Cd1 58.7(6) . . ?
O1 C4 C14 117.1(10) . . ?
O1 C4 O2 122.9(10) . . ?
O2 C4 Cd1 64.2(6) . . ?
O2 C4 C14 120.0(11) . . ?
N2 C5 C11 123.7(9) . . ?
N4 C5 C11 123.6(9) . . ?
N4 C5 N2 112.6(9) . . ?
C20 C6 H6 119.1 . . ?
C20 C6 C1 121.8(10) . . ?
C1 C6 H6 119.1 . . ?
C15 C7 H7 120.3 . . ?
C38 C7 H7 120.3 . . ?
C38 C7 C15 119.4(12) . . ?
C3 C8 C18 119.2(10) . . ?
C3 C8 C25 122.1(10) . . ?
C18 C8 C25 117.9(9) . . ?
C28 C9 H9 119.7 . . ?
C29 C9 H9 119.7 . . ?
C29 C9 C28 120.6(11) . . ?
C21 C10 H10 120.5 . . ?
C21 C10 C39 119.1(10) . . ?
C39 C10 H10 120.5 . . ?
C12 C11 C5 120.8(9) . . ?
C42 C11 C5 121.6(9) . . ?
C42 C11 C12 117.6(10) . . ?
C11 C12 H12 119.5 . . ?
C34 C12 C11 121.0(10) . . ?
C34 C12 H12 119.5 . . ?
O7 C13 Cd2 65.6(5) . . ?
O7 C13 C1 120.1(9) . . ?
O8 C13 Cd2 58.0(5) . . ?
O8 C13 O7 123.6(10) . . ?
O8 C13 C1 116.3(9) . . ?
C1 C13 Cd2 174.0(7) . . ?
C26 C14 C4 122.6(10) . . ?
C2 C14 C4 118.6(10) . . ?
C2 C14 C26 118.8(10) . . ?
C7 C15 H15 120.1 . . ?
C7 C15 C32 119.8(11) . . ?
C32 C15 H15 120.1 . . ?
C20 C16 C23 123.8(9) . . ?
C35 C16 C20 117.9(9) . . ?
C35 C16 C23 118.2(9) . . ?
C34 C17 H17 118.6 . . ?
N1 C17 H17 118.6 . . ?
N1 C17 C34 122.8(11) . . ?
C8 C18 H18 119.6 . . ?
C26 C18 C8 120.9(11) . . ?
C26 C18 H18 119.6 . . ?
C21 C19 H19 118.1 . . ?
N6 C19 H19 118.1 . . ?
N6 C19 C21 123.8(10) . . ?
C6 C20 C16 120.3(9) . . ?
C6 C20 C41 116.4(9) . . ?
C16 C20 C41 123.2(9) . . ?
C10 C21 C31 122.7(9) . . ?
C19 C21 C10 117.7(10) . . ?
C19 C21 C31 119.5(10) . . ?
C39 C22 H22 118.5 . . ?
N6 C22 H22 118.5 . . ?
N6 C22 C39 122.9(11) . . ?
O11 C23 C16 116.7(10) . . ?
O12 C23 C16 121.6(10) . . ?
O12 C23 O11 121.8(10) . . ?
C35 C24 H24 120.1 . . ?
C35 C24 C1 119.9(10) . . ?
C1 C24 H24 120.1 . . ?
C8 C25 Cd4 172.4(8) . 1_655 ?
O5 C25 Cd4 53.4(6) . 1_655 ?
O5 C25 C8 119.1(10) . . ?
O6 C25 Cd4 68.6(6) . 1_655 ?
O6 C25 C8 119.0(10) . . ?
O6 C25 O5 121.9(11) . . ?
C14 C26 H26 119.6 . . ?
C18 C26 C14 120.8(11) . . ?
C18 C26 H26 119.6 . . ?
C32 C27 H27 118.6 . . ?
N10 C27 H27 118.6 . . ?
N10 C27 C32 122.8(10) . . ?
C9 C28 C30 125.4(10) . . ?
C37 C28 C9 117.0(10) . . ?
C37 C28 C30 117.6(10) . . ?
C9 C29 H29 120.7 . . ?
C9 C29 C36 118.5(11) . . ?
C36 C29 H29 120.7 . . ?
N2 C30 C28 124.4(9) . . ?
N3 C30 C28 121.4(9) . . ?
N3 C30 N2 114.0(9) . . ?
N7 C31 C21 125.3(10) . . ?
N8 C31 C21 122.3(9) . . ?
N8 C31 N7 112.4(9) . . ?
C15 C32 C33 124.5(10) . . ?
C27 C32 C15 117.1(9) . . ?
C27 C32 C33 118.4(10) . . ?
N7 C33 C32 124.9(9) . . ?
N9 C33 C32 120.4(9) . . ?
N9 C33 N7 114.6(9) . . ?
C12 C34 C17 117.3(11) . . ?
C12 C34 H34 121.3 . . ?
C17 C34 H34 121.3 . . ?
C16 C35 H35 119.0 . . ?
C24 C35 C16 122.0(9) . . ?
C24 C35 H35 119.0 . . ?
C29 C36 H36 118.5 . . ?
N5 C36 C29 123.0(10) . . ?
N5 C36 H36 118.5 . . ?
C28 C37 H37 118.8 . . ?
N5 C37 C28 122.4(10) . . ?
N5 C37 H37 118.8 . . ?
C7 C38 H38 118.9 . . ?
C7 C38 N10 122.3(10) . . ?
N10 C38 H38 118.9 . . ?
C10 C39 H39 120.6 . . ?
C22 C39 C10 118.8(11) . . ?
C22 C39 H39 120.6 . . ?
O3 C40 C3 121.3(10) . . ?
O3 C40 O4 122.6(11) . . ?
O4 C40 C3 116.0(10) . . ?
O9 C41 C20 118.5(9) . . ?
O10 C41 C20 117.9(9) . . ?
O10 C41 O9 123.6(10) . . ?
C11 C42 H42 119.2 . . ?
N1 C42 C11 121.7(10) . . ?
N1 C42 H42 119.2 . . ?
C17 N1 Cd1 117.8(7) . . ?
C17 N1 C42 119.0(9) . . ?
C42 N1 Cd1 122.9(7) . . ?
C5 N2 C30 101.5(8) . . ?
C30 N3 N4 105.5(8) . . ?
C5 N4 Cd3 137.6(7) . . ?
C5 N4 N3 106.3(8) . . ?
N3 N4 Cd3 114.3(6) . . ?
C36 N5 Cd3 129.4(7) . 2 ?
C36 N5 C37 118.3(9) . . ?
C37 N5 Cd3 112.1(7) . 2 ?
C19 N6 Cd2 122.7(7) . . ?
C22 N6 Cd2 119.5(7) . . ?
C22 N6 C19 117.6(10) . . ?
C33 N7 C31 101.3(8) . . ?
C31 N8 Cd4 134.8(7) . . ?
C31 N8 N9 107.1(8) . . ?
N9 N8 Cd4 114.2(6) . . ?
C33 N9 N8 104.7(8) . . ?
C27 N10 Cd4 116.7(7) . 2_776 ?
C27 N10 C38 118.6(9) . . ?
C38 N10 Cd4 124.7(7) . 2_776 ?
C4 O1 Cd1 93.5(7) . . ?
C4 O2 Cd1 87.4(7) . . ?
C40 O3 Cd1 142.6(7) . 2_766 ?
Cd1 O4 Cd2 106.4(3) 1_655 1_655 ?
Cd1 O4 Cd4 151.6(2) 1_655 . ?
Cd2 O4 Cd4 96.39(19) 1_655 . ?
C40 O4 Cd1 114.9(7) . 1_655 ?
C40 O4 Cd2 138.6(7) . 1_655 ?
C40 O4 Cd4 44.0(6) . . ?
C25 O5 Cd4 98.9(7) . 1_655 ?
C25 O6 Cd4 84.1(7) . 1_655 ?
Cd2 O7 Cd3 112.0(3) . . ?
C13 O7 Cd2 86.4(6) . . ?
C13 O7 Cd3 141.9(6) . . ?
C13 O8 Cd2 94.3(6) . . ?
Cd2 O9 Cd1 104.5(3) 1_455 1_455 ?
C41 O9 Cd1 132.9(7) . 1_455 ?
C41 O9 Cd2 117.2(7) . 1_455 ?
C23 O11 Cd3 103.5(6) . 1_455 ?
Cd2 O13 H13A 110.3 . . ?
Cd2 O13 H13B 109.9 . . ?
H13A O13 H13B 108.6 . . ?
C6 C1 C13 120.8(9) . . ?
C6 C1 C24 117.8(10) . . ?
C24 C1 C13 121.4(9) . . ?
C3 C2 H2 119.6 . . ?
C14 C2 C3 120.9(11) . . ?
C14 C2 H2 119.6 . . ?
Cd3 O14 H14A 109.5 . . ?
Cd3 O14 H14B 109.5 . . ?
H14A O14 H14B 109.5 . . ?
Cd4 O15 H15A 109.5 . . ?
Cd4 O15 H15B 109.5 . . ?
H15A O15 H15B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 C4 C14 C26 167(9) . . . . ?
Cd1 C4 C14 C2 -13(10) . . . . ?
Cd2 C13 O7 Cd3 -121.9(9) . . . . ?
Cd2 C13 C1 C6 10(7) . . . . ?
Cd2 C13 C1 C24 -170(6) . . . . ?
Cd4 N8 N9 C33 -160.1(6) . . . . ?
C3 C8 C18 C26 -2.5(16) . . . . ?
C3 C8 C25 Cd4 -5(6) . . . 1_655 ?
C3 C8 C25 O5 -11.4(16) . . . . ?
C3 C8 C25 O6 170.5(10) . . . . ?
C3 C40 O3 Cd1 -51.1(17) . . . 2_766 ?
C3 C40 O4 Cd1 144.9(7) . . . 1_655 ?
C3 C40 O4 Cd2 -32.3(15) . . . 1_655 ?
C3 C40 O4 Cd4 -11.3(5) . . . . ?
C4 Cd1 N1 C17 38.7(9) . . . . ?
C4 Cd1 N1 C42 -147.0(8) . . . . ?
C4 C14 C26 C18 178.0(9) . . . . ?
C4 C14 C2 C3 -180.0(9) . . . . ?
C5 C11 C12 C34 176.1(10) . . . . ?
C5 C11 C42 N1 -175.5(9) . . . . ?
C6 C20 C41 O9 -129.6(11) . . . . ?
C6 C20 C41 O10 50.7(14) . . . . ?
C7 C15 C32 C27 -2.5(16) . . . . ?
C7 C15 C32 C33 176.0(10) . . . . ?
C7 C38 N10 Cd4 174.9(8) . . . 2_776 ?
C7 C38 N10 C27 -2.5(16) . . . . ?
C8 C3 C40 O3 126.9(12) . . . . ?
C8 C3 C40 O4 -57.3(14) . . . . ?
C8 C3 C2 C14 0.5(16) . . . . ?
C8 C18 C26 C14 3.5(17) . . . . ?
C8 C25 O5 Cd4 179.0(8) . . . 1_655 ?
C8 C25 O6 Cd4 -179.4(9) . . . 1_655 ?
C9 C28 C30 N2 -10.9(17) . . . . ?
C9 C28 C30 N3 165.0(10) . . . . ?
C9 C28 C37 N5 -2.4(15) . . . . ?
C9 C29 C36 N5 -1.6(19) . . . . ?
C10 C21 C31 N7 -29.5(16) . . . . ?
C10 C21 C31 N8 147.1(11) . . . . ?
C11 C5 N2 C30 -178.8(9) . . . . ?
C11 C5 N4 Cd3 14.7(15) . . . . ?
C11 C5 N4 N3 177.8(9) . . . . ?
C11 C12 C34 C17 -2.2(16) . . . . ?
C11 C42 N1 Cd1 -172.9(7) . . . . ?
C11 C42 N1 C17 1.4(16) . . . . ?
C12 C11 C42 N1 3.7(16) . . . . ?
C13 Cd2 N6 C19 159.9(7) . . . . ?
C13 Cd2 N6 C22 -24.9(9) . . . . ?
C13 Cd2 O7 Cd3 145.7(7) . . . . ?
C14 C4 O1 Cd1 -179.2(7) . . . . ?
C14 C4 O2 Cd1 179.3(8) . . . . ?
C15 C7 C38 N10 1.7(18) . . . . ?
C15 C32 C33 N7 12.1(17) . . . . ?
C15 C32 C33 N9 -163.7(10) . . . . ?
C16 C20 C41 O9 53.1(14) . . . . ?
C16 C20 C41 O10 -126.7(11) . . . . ?
C16 C23 O11 Cd3 -176.9(7) . . . 1_455 ?
C18 C8 C25 Cd4 165(5) . . . 1_655 ?
C18 C8 C25 O5 158.7(9) . . . . ?
C18 C8 C25 O6 -19.5(15) . . . . ?
C19 C21 C31 N7 151.1(10) . . . . ?
C19 C21 C31 N8 -32.3(15) . . . . ?
C20 C6 C1 C13 -178.1(10) . . . . ?
C20 C6 C1 C24 2.0(16) . . . . ?
C20 C16 C23 O11 29.0(15) . . . . ?
C20 C16 C23 O12 -152.0(10) . . . . ?
C20 C16 C35 C24 -0.1(15) . . . . ?
C20 C41 O9 Cd1 66.5(12) . . . 1_455 ?
C20 C41 O9 Cd2 -143.8(7) . . . 1_455 ?
C21 C10 C39 C22 -0.6(16) . . . . ?
C21 C19 N6 Cd2 177.3(7) . . . . ?
C21 C19 N6 C22 2.0(16) . . . . ?
C21 C31 N7 C33 177.6(10) . . . . ?
C21 C31 N8 Cd4 -22.8(16) . . . . ?
C21 C31 N8 N9 -178.1(9) . . . . ?
C23 C16 C20 C6 -174.1(10) . . . . ?
C23 C16 C20 C41 3.2(16) . . . . ?
C23 C16 C35 C24 178.1(9) . . . . ?
C25 Cd4 N8 C31 -0.4(11) 1_455 . . . ?
C25 Cd4 N8 N9 153.8(7) 1_455 . . . ?
C25 Cd4 O4 Cd1 -139.2(5) 1_455 . . 1_655 ?
C25 Cd4 O4 Cd2 77.1(4) 1_455 . . 1_655 ?
C25 Cd4 O4 C40 -89.1(9) 1_455 . . . ?
C25 C8 C18 C26 -172.8(9) . . . . ?
C26 C14 C2 C3 0.4(16) . . . . ?
C27 C32 C33 N7 -169.4(9) . . . . ?
C27 C32 C33 N9 14.7(15) . . . . ?
C28 C9 C29 C36 -1.1(18) . . . . ?
C28 C30 N2 C5 178.4(9) . . . . ?
C28 C30 N3 N4 -178.1(9) . . . . ?
C28 C37 N5 Cd3 176.5(7) . . . 2 ?
C28 C37 N5 C36 -0.1(15) . . . . ?
C29 C9 C28 C30 -176.1(10) . . . . ?
C29 C9 C28 C37 3.0(16) . . . . ?
C29 C36 N5 Cd3 -173.7(9) . . . 2 ?
C29 C36 N5 C37 2.2(17) . . . . ?
C30 C28 C37 N5 176.7(9) . . . . ?
C30 N3 N4 Cd3 168.2(6) . . . . ?
C30 N3 N4 C5 0.6(10) . . . . ?
C31 N8 N9 C33 1.0(11) . . . . ?
C32 C27 N10 Cd4 -177.0(7) . . . 2_776 ?
C32 C27 N10 C38 0.7(15) . . . . ?
C32 C33 N7 C31 -176.2(10) . . . . ?
C32 C33 N9 N8 175.7(9) . . . . ?
C34 C17 N1 Cd1 167.2(8) . . . . ?
C34 C17 N1 C42 -7.3(16) . . . . ?
C35 C16 C20 C6 4.1(15) . . . . ?
C35 C16 C20 C41 -178.7(9) . . . . ?
C35 C16 C23 O11 -149.2(9) . . . . ?
C35 C16 C23 O12 29.8(15) . . . . ?
C35 C24 C1 C6 1.9(15) . . . . ?
C35 C24 C1 C13 -177.9(9) . . . . ?
C37 C28 C30 N2 170.0(9) . . . . ?
C37 C28 C30 N3 -14.1(15) . . . . ?
C38 C7 C15 C32 0.8(17) . . . . ?
C39 C10 C21 C19 3.8(15) . . . . ?
C39 C10 C21 C31 -175.6(9) . . . . ?
C39 C22 N6 Cd2 -173.9(8) . . . . ?
C39 C22 N6 C19 1.5(17) . . . . ?
C40 C3 C8 C18 179.8(9) . . . . ?
C40 C3 C8 C25 -10.3(16) . . . . ?
C40 C3 C2 C14 -178.9(9) . . . . ?
C42 C11 C12 C34 -3.2(16) . . . . ?
N1 Cd1 C4 C14 -3(10) . . . . ?
N1 Cd1 C4 O1 -12.8(8) . . . . ?
N1 Cd1 C4 O2 168.8(5) . . . . ?
N1 Cd1 O1 C4 169.1(6) . . . . ?
N1 Cd1 O2 C4 -19.0(9) . . . . ?
N1 C17 C34 C12 7.7(17) . . . . ?
N2 C5 C11 C12 34.4(15) . . . . ?
N2 C5 C11 C42 -146.4(10) . . . . ?
N2 C5 N4 Cd3 -162.3(7) . . . . ?
N2 C5 N4 N3 0.8(11) . . . . ?
N2 C30 N3 N4 -1.8(12) . . . . ?
N3 C30 N2 C5 2.2(11) . . . . ?
N4 Cd3 O7 Cd2 134.2(3) . . . . ?
N4 Cd3 O7 C13 -111.7(10) . . . . ?
N4 C5 C11 C12 -142.2(10) . . . . ?
N4 C5 C11 C42 37.0(15) . . . . ?
N4 C5 N2 C30 -1.8(11) . . . . ?
N5 Cd3 N4 C5 -169.5(9) 2 . . . ?
N5 Cd3 N4 N3 28.3(8) 2 . . . ?
N5 Cd3 O7 Cd2 -109.6(3) 2 . . . ?
N5 Cd3 O7 C13 4.4(10) 2 . . . ?
N6 Cd2 C13 O7 169.1(5) . . . . ?
N6 Cd2 C13 O8 -9.9(7) . . . . ?
N6 Cd2 C13 C1 -28(7) . . . . ?
N6 Cd2 O7 Cd3 127.8(5) . . . . ?
N6 Cd2 O7 C13 -17.9(8) . . . . ?
N6 Cd2 O8 C13 171.5(6) . . . . ?
N6 C19 C21 C10 -4.7(16) . . . . ?
N6 C19 C21 C31 174.7(9) . . . . ?
N6 C22 C39 C10 -2.2(17) . . . . ?
N7 C31 N8 Cd4 154.2(7) . . . . ?
N7 C31 N8 N9 -1.1(12) . . . . ?
N7 C33 N9 N8 -0.6(12) . . . . ?
N8 Cd4 O4 Cd1 112.1(5) . . . 1_655 ?
N8 Cd4 O4 Cd2 -31.6(3) . . . 1_655 ?
N8 Cd4 O4 C40 162.2(9) . . . . ?
N8 C31 N7 C33 0.8(11) . . . . ?
N9 C33 N7 C31 -0.1(11) . . . . ?
N10 Cd4 N8 C31 176.4(9) 2_776 . . . ?
N10 Cd4 N8 N9 -29.5(8) 2_776 . . . ?
N10 Cd4 O4 Cd1 -12.8(5) 2_776 . . 1_655 ?
N10 Cd4 O4 Cd2 -156.5(3) 2_776 . . 1_655 ?
N10 Cd4 O4 C40 37.3(8) 2_776 . . . ?
N10 C27 C32 C15 1.8(15) . . . . ?
N10 C27 C32 C33 -176.8(9) . . . . ?
O1 Cd1 C4 C14 10(9) . . . . ?
O1 Cd1 C4 O2 -178.4(10) . . . . ?
O1 Cd1 N1 C17 32.7(8) . . . . ?
O1 Cd1 N1 C42 -153.0(8) . . . . ?
O1 Cd1 O2 C4 0.9(6) . . . . ?
O1 C4 C14 C26 176.5(10) . . . . ?
O1 C4 C14 C2 -3.0(15) . . . . ?
O1 C4 O2 Cd1 -1.7(10) . . . . ?
O2 Cd1 C4 C14 -172(10) . . . . ?
O2 Cd1 C4 O1 178.4(10) . . . . ?
O2 Cd1 N1 C17 49.2(10) . . . . ?
O2 Cd1 N1 C42 -136.5(8) . . . . ?
O2 Cd1 O1 C4 -0.9(6) . . . . ?
O2 C4 C14 C26 -4.3(16) . . . . ?
O2 C4 C14 C2 176.1(9) . . . . ?
O2 C4 O1 Cd1 1.7(11) . . . . ?
O3 Cd1 C4 C14 94(10) 2_766 . . . ?
O3 Cd1 C4 O1 84.1(6) 2_766 . . . ?
O3 Cd1 C4 O2 -94.3(6) 2_766 . . . ?
O3 Cd1 N1 C17 -59.2(8) 2_766 . . . ?
O3 Cd1 N1 C42 115.1(8) 2_766 . . . ?
O3 Cd1 O1 C4 -97.6(6) 2_766 . . . ?
O3 Cd1 O2 C4 88.6(6) 2_766 . . . ?
O3 C40 O4 Cd1 -39.3(13) . . . 1_655 ?
O3 C40 O4 Cd2 143.4(9) . . . 1_655 ?
O3 C40 O4 Cd4 164.4(15) . . . . ?
O4 Cd1 C4 C14 -149(10) 1_455 . . . ?
O4 Cd1 C4 O1 -159.5(5) 1_455 . . . ?
O4 Cd1 C4 O2 22.2(8) 1_455 . . . ?
O4 Cd1 N1 C17 -163.3(8) 1_455 . . . ?
O4 Cd1 N1 C42 11.0(8) 1_455 . . . ?
O4 Cd1 O1 C4 47.4(11) 1_455 . . . ?
O4 Cd1 O2 C4 -164.2(6) 1_455 . . . ?
O4 Cd2 C13 O7 -81.9(6) 1_455 . . . ?
O4 Cd2 C13 O8 99.0(6) 1_455 . . . ?
O4 Cd2 C13 C1 81(7) 1_455 . . . ?
O4 Cd2 N6 C19 59.4(8) 1_455 . . . ?
O4 Cd2 N6 C22 -125.4(8) 1_455 . . . ?
O4 Cd2 O7 Cd3 -117.0(3) 1_455 . . . ?
O4 Cd2 O7 C13 97.4(6) 1_455 . . . ?
O4 Cd2 O8 C13 -82.2(6) 1_455 . . . ?
O4 Cd4 N8 C31 130.8(10) . . . . ?
O4 Cd4 N8 N9 -75.1(7) . . . . ?
O4 C40 O3 Cd1 133.4(10) . . . 2_766 ?
O5 Cd4 N8 C31 25.1(12) 1_455 . . . ?
O5 Cd4 N8 N9 179.2(6) 1_455 . . . ?
O5 Cd4 O4 Cd1 -118.8(5) 1_455 . . 1_655 ?
O5 Cd4 O4 Cd2 97.5(3) 1_455 . . 1_655 ?
O5 Cd4 O4 C40 -68.7(8) 1_455 . . . ?
O5 C25 O6 Cd4 2.6(10) . . . 1_655 ?
O6 Cd4 N8 C31 -19.9(10) 1_455 . . . ?
O6 Cd4 N8 N9 134.2(7) 1_455 . . . ?
O6 Cd4 O4 Cd1 -175.7(5) 1_455 . . 1_655 ?
O6 Cd4 O4 Cd2 40.7(4) 1_455 . . 1_655 ?
O6 Cd4 O4 C40 -125.5(9) 1_455 . . . ?
O6 C25 O5 Cd4 -3.0(12) . . . 1_655 ?
O7 Cd2 C13 O8 -179.0(10) . . . . ?
O7 Cd2 C13 C1 162(7) . . . . ?
O7 Cd2 N6 C19 169.6(6) . . . . ?
O7 Cd2 N6 C22 -15.3(11) . . . . ?
O7 Cd2 O8 C13 0.6(6) . . . . ?
O7 Cd3 N4 C5 -88.7(10) . . . . ?
O7 Cd3 N4 N3 109.1(7) . . . . ?
O7 C13 O8 Cd2 -1.1(11) . . . . ?
O7 C13 C1 C6 171.8(9) . . . . ?
O7 C13 C1 C24 -8.3(15) . . . . ?
O8 Cd2 C13 O7 179.0(10) . . . . ?
O8 Cd2 C13 C1 -19(7) . . . . ?
O8 Cd2 N6 C19 155.3(8) . . . . ?
O8 Cd2 N6 C22 -29.5(8) . . . . ?
O8 Cd2 O7 Cd3 145.1(4) . . . . ?
O8 Cd2 O7 C13 -0.6(6) . . . . ?
O8 C13 O7 Cd2 1.0(10) . . . . ?
O8 C13 O7 Cd3 -120.9(10) . . . . ?
O8 C13 C1 C6 -7.1(15) . . . . ?
O8 C13 C1 C24 172.7(9) . . . . ?
O9 Cd1 C4 C14 -88(10) 1_655 . . . ?
O9 Cd1 C4 O1 -98.0(6) 1_655 . . . ?
O9 Cd1 C4 O2 83.6(6) 1_655 . . . ?
O9 Cd1 N1 C17 123.7(8) 1_655 . . . ?
O9 Cd1 N1 C42 -62.0(8) 1_655 . . . ?
O9 Cd1 O1 C4 81.6(6) 1_655 . . . ?
O9 Cd1 O2 C4 -94.3(6) 1_655 . . . ?
O9 Cd2 C13 O7 -12.6(7) 1_655 . . . ?
O9 Cd2 C13 O8 168.4(5) 1_655 . . . ?
O9 Cd2 C13 C1 150(7) 1_655 . . . ?
O9 Cd2 N6 C19 -18.8(8) 1_655 . . . ?
O9 Cd2 N6 C22 156.3(8) 1_655 . . . ?
O9 Cd2 O7 Cd3 -43.6(3) 1_655 . . . ?
O9 Cd2 O7 C13 170.7(6) 1_655 . . . ?
O9 Cd2 O8 C13 -27.0(11) 1_655 . . . ?
O10 C41 O9 Cd1 -113.8(11) . . . 1_455 ?
O10 C41 O9 Cd2 35.9(13) . . . 1_455 ?
O11 Cd3 N4 C5 -3.1(11) 1_655 . . . ?
O11 Cd3 N4 N3 -165.2(6) 1_655 . . . ?
O11 Cd3 O7 Cd2 6.8(3) 1_655 . . . ?
O11 Cd3 O7 C13 120.9(10) 1_655 . . . ?
O12 C23 O11 Cd3 4.1(12) . . . 1_455 ?
O13 Cd2 C13 O7 78.9(6) . . . . ?
O13 Cd2 C13 O8 -100.1(6) . . . . ?
O13 Cd2 C13 C1 -119(7) . . . . ?
O13 Cd2 N6 C19 -112.3(8) . . . . ?
O13 Cd2 N6 C22 62.8(9) . . . . ?
O13 Cd2 O7 Cd3 47.1(4) . . . . ?
O13 Cd2 O7 C13 -98.6(6) . . . . ?
O13 Cd2 O8 C13 79.7(6) . . . . ?
C1 C6 C20 C16 -5.1(17) . . . . ?
C1 C6 C20 C41 177.5(10) . . . . ?
C1 C13 O7 Cd2 -177.9(9) . . . . ?
C1 C13 O7 Cd3 60.2(14) . . . . ?
C1 C13 O8 Cd2 177.9(7) . . . . ?
C1 C24 C35 C16 -2.8(16) . . . . ?
C2 C3 C8 C18 0.5(15) . . . . ?
C2 C3 C8 C25 170.4(9) . . . . ?
C2 C3 C40 O3 -53.7(14) . . . . ?
C2 C3 C40 O4 122.1(11) . . . . ?
C2 C14 C26 C18 -2.5(16) . . . . ?
O14 Cd3 N4 C5 110.0(9) . . . . ?
O14 Cd3 N4 N3 -52.2(7) . . . . ?
O14 Cd3 O7 Cd2 -121.3(7) . . . . ?
O14 Cd3 O7 C13 -7.3(15) . . . . ?
O15 Cd4 N8 C31 -104.6(10) . . . . ?
O15 Cd4 N8 N9 49.5(7) . . . . ?
O15 Cd4 O4 Cd1 24.1(5) . . . 1_655 ?
O15 Cd4 O4 Cd2 -119.5(3) . . . 1_655 ?
O15 Cd4 O4 C40 74.3(8) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 916309'
#######################################################################
#
#                 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_aa
_audit_creation_date             2014-07-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H36 Co3 N10 O18, 2(H2 O)'
_chemical_formula_sum            'C42 H40 Co3 N10 O20'
_chemical_formula_weight         1181.63
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.998(2)
_cell_length_b                   10.036(2)
_cell_length_c                   12.674(3)
_cell_angle_alpha                96.16(3)
_cell_angle_beta                 112.99(3)
_cell_angle_gamma                94.10(3)
_cell_volume                     1155.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             603.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7468
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3594
_reflns_number_total             4176
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0739P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1359
_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.  The restrained commands 'ISOR'and 'EADP' were used to 
 restrain some non-H atoms with NPD and ADP problems. These atoms are as 
 follows: O10 O10'.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 0.5000 0.0217(2) Uani 1 2 d S . .
Co2 Co 1.0000 -0.5000 0.5000 0.0215(2) Uani 1 2 d S . .
Co3 Co 1.0000 0.0000 0.0000 0.0254(2) Uani 1 2 d S . .
C1 C 1.1418(4) -0.2603(4) 0.4371(3) 0.0188(8) Uani 1 1 d . . .
C2 C 1.2739(4) -0.2103(4) 0.4161(3) 0.0206(8) Uani 1 1 d . . .
C3 C 1.4087(4) -0.2310(5) 0.4970(4) 0.0340(11) Uani 1 1 d . . .
H3 H 1.4125 -0.2742 0.5593 0.041 Uiso 1 1 calc R . .
C4 C 1.5367(4) -0.1893(5) 0.4875(4) 0.0335(10) Uani 1 1 d . . .
H4 H 1.6257 -0.2046 0.5431 0.040 Uiso 1 1 calc R . .
C5 C 1.5346(4) -0.1247(4) 0.3959(3) 0.0245(9) Uani 1 1 d . . .
C6 C 1.3995(4) -0.1036(4) 0.3147(3) 0.0231(8) Uani 1 1 d . . .
H6 H 1.3964 -0.0598 0.2529 0.028 Uiso 1 1 calc R . .
C7 C 1.2697(4) -0.1458(4) 0.3227(3) 0.0184(8) Uani 1 1 d . . .
C8 C 1.1287(4) -0.1288(4) 0.2258(3) 0.0198(8) Uani 1 1 d . . .
C9 C 1.6726(4) -0.0786(4) 0.3823(4) 0.0251(9) Uani 1 1 d . . .
C10 C 1.1501(5) 0.2575(5) 0.1703(4) 0.0303(10) Uani 1 1 d . . .
H10 H 1.2257 0.2049 0.1988 0.036 Uiso 1 1 calc R . .
C11 C 1.1709(5) 0.3901(5) 0.2198(4) 0.0354(11) Uani 1 1 d . . .
H11 H 1.2593 0.4257 0.2805 0.043 Uiso 1 1 calc R . .
C12 C 1.0615(5) 0.4695(5) 0.1797(4) 0.0312(10) Uani 1 1 d . . .
H12 H 1.0740 0.5594 0.2123 0.037 Uiso 1 1 calc R . .
C13 C 0.9306(4) 0.4122(4) 0.0884(3) 0.0241(9) Uani 1 1 d . . .
C14 C 0.9185(4) 0.2785(4) 0.0435(4) 0.0277(9) Uani 1 1 d . . .
H14 H 0.8313 0.2403 -0.0173 0.033 Uiso 1 1 calc R . .
C15 C 0.8086(4) 0.4887(4) 0.0362(3) 0.0235(8) Uani 1 1 d . . .
C16 C 0.6094(4) 0.5479(4) -0.0705(3) 0.0259(9) Uani 1 1 d . . .
C17 C 0.4625(4) 0.5401(4) -0.1613(3) 0.0260(9) Uani 1 1 d . . .
C18 C 0.3817(5) 0.4170(4) -0.2156(4) 0.0339(10) Uani 1 1 d . . .
H18 H 0.4196 0.3377 -0.1932 0.041 Uiso 1 1 calc R . .
C19 C 0.2464(5) 0.4113(4) -0.3022(4) 0.0343(10) Uani 1 1 d . . .
H19 H 0.1921 0.3272 -0.3357 0.041 Uiso 1 1 calc R . .
C20 C 0.2653(5) 0.6406(4) -0.2872(4) 0.0343(10) Uani 1 1 d . . .
H20 H 0.2253 0.7185 -0.3115 0.041 Uiso 1 1 calc R . .
C21 C 0.4010(5) 0.6548(4) -0.1973(4) 0.0336(10) Uani 1 1 d . . .
H21 H 0.4506 0.7401 -0.1615 0.040 Uiso 1 1 calc R . .
N1 N 1.0255(4) 0.2011(4) 0.0829(3) 0.0297(8) Uani 1 1 d . . .
N2 N 0.6793(4) 0.4375(3) -0.0460(3) 0.0266(8) Uani 1 1 d . . .
N3 N 0.8138(4) 0.6214(3) 0.0602(3) 0.0280(8) Uani 1 1 d D . .
N4 N 0.6856(4) 0.6618(4) -0.0086(3) 0.0280(8) Uani 1 1 d . . .
N5 N 0.1880(4) 0.5221(3) -0.3413(3) 0.0260(7) Uani 1 1 d . . .
O1 O 1.0649(3) -0.1817(3) 0.4622(3) 0.0286(7) Uani 1 1 d . . .
O2 O 1.1221(3) -0.3855(3) 0.4347(2) 0.0268(6) Uani 1 1 d . . .
O3 O 1.1359(3) -0.0494(3) 0.1578(3) 0.0338(7) Uani 1 1 d . . .
O4 O 1.0144(3) -0.1958(3) 0.2179(3) 0.0341(7) Uani 1 1 d . . .
O5 O 1.6612(3) -0.0273(4) 0.2944(3) 0.0474(9) Uani 1 1 d . . .
O6 O 1.7916(3) -0.0952(3) 0.4620(3) 0.0284(6) Uani 1 1 d . . .
O7 O 0.9315(3) 0.0470(3) 0.3271(3) 0.0311(7) Uani 1 1 d D . .
O8 O 1.0802(4) -0.6644(3) 0.4302(3) 0.0349(7) Uani 1 1 d . . .
H8B H 1.0378 -0.6768 0.3563 0.052 Uiso 1 1 d PR A 1
H8A H 1.0624 -0.7361 0.4556 0.052 Uiso 1 1 d R . .
O9 O 0.8009(3) -0.0396(3) 0.0239(3) 0.0388(8) Uani 1 1 d D . .
O10 O 0.5570(6) 0.1104(8) -0.0632(5) 0.0628(18) Uani 0.708(9) 1 d PU B 1
H7A H 0.8384 0.0397 0.3051 0.075 Uiso 1 1 d RD . .
H9A H 0.7360 0.0192 -0.0015 0.075 Uiso 1 1 d RD . .
H3A H 0.8708 0.6828 0.1030 0.075 Uiso 1 1 d RD . .
H7B H 0.9550 0.0082 0.2802 0.075 Uiso 1 1 d RD . .
H9B H 0.7616 -0.1127 0.0080 0.075 Uiso 1 1 d RD . .
H10C H 0.4874 0.0776 -0.1274 0.094 Uiso 0.708(9) 1 d PR B 1
H10D H 0.5773 0.1944 -0.0621 0.094 Uiso 0.708(9) 1 d PR B 1
O10' O 0.5345(16) 0.011(2) -0.0792(14) 0.0628(18) Uani 0.292(9) 1 d PG B 2
H10A H 0.4833 -0.0462 -0.1384 0.094 Uiso 0.292(9) 1 d PG B 2
H10B H 0.4805 0.0402 -0.0463 0.094 Uiso 0.292(9) 1 d PG B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.049(3) . ?
Co1 O1 2.049(3) 2_756 ?
Co1 O6 2.079(3) 1_455 ?
Co1 O6 2.079(3) 2_856 ?
Co1 O7 2.142(3) . ?
Co1 O7 2.142(3) 2_756 ?
Co2 N5 2.126(3) 1_646 ?
Co2 N5 2.126(3) 2_655 ?
Co2 O2 2.071(3) . ?
Co2 O2 2.071(3) 2_746 ?
Co2 O8 2.140(3) . ?
Co2 O8 2.140(3) 2_746 ?
Co3 N1 2.122(4) . ?
Co3 N1 2.122(4) 2_755 ?
Co3 O3 2.069(3) . ?
Co3 O3 2.069(3) 2_755 ?
Co3 O9 2.144(3) . ?
Co3 O9 2.144(3) 2_755 ?
C1 C2 1.508(5) . ?
C1 O1 1.241(5) . ?
C1 O2 1.254(5) . ?
C2 C3 1.385(5) . ?
C2 C7 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(6) . ?
C5 C6 1.390(5) . ?
C5 C9 1.502(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(5) . ?
C7 C8 1.500(5) . ?
C8 O3 1.253(5) . ?
C8 O4 1.247(5) . ?
C9 O5 1.246(5) . ?
C9 O6 1.261(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(6) . ?
C10 N1 1.337(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(6) . ?
C13 C14 1.378(6) . ?
C13 C15 1.459(5) . ?
C14 H14 0.9300 . ?
C14 N1 1.336(5) . ?
C15 N2 1.327(5) . ?
C15 N3 1.326(5) . ?
C16 C17 1.460(5) . ?
C16 N2 1.352(5) . ?
C16 N4 1.312(5) . ?
C17 C18 1.376(6) . ?
C17 C21 1.381(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(6) . ?
C19 H19 0.9300 . ?
C19 N5 1.345(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(6) . ?
C20 N5 1.328(5) . ?
C21 H21 0.9300 . ?
N3 N4 1.358(5) . ?
N3 H3A 0.7969 . ?
N5 Co2 2.126(3) 1_464 ?
O6 Co1 2.079(3) 1_655 ?
O7 H7A 0.8564 . ?
O7 H7B 0.7957 . ?
O8 H8B 0.8541 . ?
O8 H8A 0.8538 . ?
O9 H9A 0.8974 . ?
O9 H9B 0.7739 . ?
O10 H10C 0.8501 . ?
O10 H10D 0.8499 . ?
O10 H10B 1.1009 . ?
O10' H10C 0.9715 . ?
O10' H10A 0.8500 . ?
O10' H10B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180 2_756 . ?
O1 Co1 O6 89.76(12) 2_756 1_455 ?
O1 Co1 O6 90.24(12) . 1_455 ?
O1 Co1 O6 90.24(12) 2_756 2_856 ?
O1 Co1 O6 89.76(12) . 2_856 ?
O1 Co1 O7 85.53(12) . 2_756 ?
O1 Co1 O7 85.53(12) 2_756 . ?
O1 Co1 O7 94.47(12) 2_756 2_756 ?
O1 Co1 O7 94.47(12) . . ?
O6 Co1 O6 180 2_856 1_455 ?
O6 Co1 O7 90.73(11) 1_455 . ?
O6 Co1 O7 89.27(11) 2_856 . ?
O6 Co1 O7 89.27(11) 1_455 2_756 ?
O6 Co1 O7 90.73(11) 2_856 2_756 ?
O7 Co1 O7 180 2_756 . ?
N5 Co2 N5 180 1_646 2_655 ?
N5 Co2 O8 89.58(14) 1_646 2_746 ?
N5 Co2 O8 90.42(14) 2_655 2_746 ?
N5 Co2 O8 90.42(14) 1_646 . ?
N5 Co2 O8 89.58(14) 2_655 . ?
O2 Co2 N5 91.72(13) . 2_655 ?
O2 Co2 N5 91.72(13) 2_746 1_646 ?
O2 Co2 N5 88.28(13) . 1_646 ?
O2 Co2 N5 88.28(13) 2_746 2_655 ?
O2 Co2 O2 180 . 2_746 ?
O2 Co2 O8 83.05(11) 2_746 2_746 ?
O2 Co2 O8 96.95(11) . 2_746 ?
O2 Co2 O8 96.95(11) 2_746 . ?
O2 Co2 O8 83.05(11) . . ?
O8 Co2 O8 180 2_746 . ?
N1 Co3 N1 180 . 2_755 ?
N1 Co3 O9 90.86(13) . 2_755 ?
N1 Co3 O9 89.14(13) 2_755 2_755 ?
N1 Co3 O9 89.14(13) . . ?
N1 Co3 O9 90.86(13) 2_755 . ?
O3 Co3 N1 91.65(13) 2_755 . ?
O3 Co3 N1 91.65(13) . 2_755 ?
O3 Co3 N1 88.35(13) . . ?
O3 Co3 N1 88.35(13) 2_755 2_755 ?
O3 Co3 O3 180 . 2_755 ?
O3 Co3 O9 84.32(12) . 2_755 ?
O3 Co3 O9 95.68(12) 2_755 2_755 ?
O3 Co3 O9 95.68(12) . . ?
O3 Co3 O9 84.32(12) 2_755 . ?
O9 Co3 O9 180 2_755 . ?
O1 C1 C2 122.0(3) . . ?
O1 C1 O2 123.0(3) . . ?
O2 C1 C2 114.9(3) . . ?
C3 C2 C1 116.3(3) . . ?
C3 C2 C7 118.5(4) . . ?
C7 C2 C1 125.2(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 C9 122.0(4) . . ?
C6 C5 C9 120.1(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C8 122.4(3) . . ?
C6 C7 C2 119.2(3) . . ?
C6 C7 C8 118.3(3) . . ?
O3 C8 C7 116.9(3) . . ?
O4 C8 C7 117.9(3) . . ?
O4 C8 O3 125.1(4) . . ?
O5 C9 C5 118.2(3) . . ?
O5 C9 O6 125.2(4) . . ?
O6 C9 C5 116.7(4) . . ?
C11 C10 H10 118.7 . . ?
N1 C10 H10 118.7 . . ?
N1 C10 C11 122.6(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(4) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C15 123.0(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C15 118.8(4) . . ?
C13 C14 H14 118.3 . . ?
N1 C14 C13 123.4(4) . . ?
N1 C14 H14 118.3 . . ?
N2 C15 C13 125.2(4) . . ?
N3 C15 C13 124.6(4) . . ?
N3 C15 N2 110.1(3) . . ?
N2 C16 C17 122.2(4) . . ?
N4 C16 C17 123.2(4) . . ?
N4 C16 N2 114.6(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 C21 117.8(4) . . ?
C21 C17 C16 121.5(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 118.6 . . ?
N5 C19 C18 122.8(4) . . ?
N5 C19 H19 118.6 . . ?
C21 C20 H20 118.1 . . ?
N5 C20 H20 118.1 . . ?
N5 C20 C21 123.7(4) . . ?
C17 C21 H21 120.6 . . ?
C20 C21 C17 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C10 N1 Co3 122.2(3) . . ?
C14 N1 Co3 120.1(3) . . ?
C14 N1 C10 117.6(4) . . ?
C15 N2 C16 102.9(3) . . ?
C15 N3 N4 109.8(3) . . ?
C15 N3 H3A 137.8 . . ?
N4 N3 H3A 112.4 . . ?
C16 N4 N3 102.7(3) . . ?
C19 N5 Co2 119.2(3) . 1_464 ?
C20 N5 Co2 123.1(3) . 1_464 ?
C20 N5 C19 116.9(4) . . ?
C1 O1 Co1 157.5(3) . . ?
C1 O2 Co2 130.7(2) . . ?
C8 O3 Co3 137.5(3) . . ?
C9 O6 Co1 127.9(3) . 1_655 ?
Co1 O7 H7A 101.5 . . ?
Co1 O7 H7B 122.4 . . ?
H7A O7 H7B 112.1 . . ?
Co2 O8 H8B 109.9 . . ?
Co2 O8 H8A 109.4 . . ?
Co3 O9 H9A 115.2 . . ?
Co3 O9 H9B 118.9 . . ?
H9A O9 H9B 110.5 . . ?
H10C O10 H10D 109.5 . . ?
H10A O10' H10B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.6(4) . . . . ?
C1 C2 C7 C6 179.2(4) . . . . ?
C1 C2 C7 C8 -5.1(6) . . . . ?
C2 C1 O1 Co1 -2.1(9) . . . . ?
C2 C1 O2 Co2 160.9(2) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C7 C8 O3 167.7(4) . . . . ?
C2 C7 C8 O4 -13.5(6) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
C3 C2 C7 C8 175.0(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C4 C5 C9 -179.5(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C4 C5 C9 O5 176.4(4) . . . . ?
C4 C5 C9 O6 -3.7(6) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C5 C6 C7 C8 -175.1(4) . . . . ?
C5 C9 O6 Co1 -161.1(3) . . . 1_655 ?
C6 C5 C9 O5 -3.1(6) . . . . ?
C6 C5 C9 O6 176.8(4) . . . . ?
C6 C7 C8 O3 -16.6(5) . . . . ?
C6 C7 C8 O4 162.2(4) . . . . ?
C7 C2 C3 C4 0.2(7) . . . . ?
C7 C8 O3 Co3 168.9(3) . . . . ?
C9 C5 C6 C7 179.1(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C10 N1 Co3 175.9(3) . . . . ?
C11 C10 N1 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C12 C13 C15 -177.9(4) . . . . ?
C12 C13 C14 N1 0.0(6) . . . . ?
C12 C13 C15 N2 -176.0(4) . . . . ?
C12 C13 C15 N3 7.7(6) . . . . ?
C13 C14 N1 Co3 -176.0(3) . . . . ?
C13 C14 N1 C10 0.0(6) . . . . ?
C13 C15 N2 C16 -175.8(4) . . . . ?
C13 C15 N3 N4 175.9(4) . . . . ?
C14 C13 C15 N2 6.1(6) . . . . ?
C14 C13 C15 N3 -170.1(4) . . . . ?
C15 C13 C14 N1 178.0(4) . . . . ?
C15 N3 N4 C16 0.4(4) . . . . ?
C16 C17 C18 C19 -178.3(4) . . . . ?
C16 C17 C21 C20 176.8(4) . . . . ?
C17 C16 N2 C15 177.5(4) . . . . ?
C17 C16 N4 N3 -177.9(4) . . . . ?
C17 C18 C19 N5 2.5(7) . . . . ?
C18 C17 C21 C20 -1.9(7) . . . . ?
C18 C19 N5 Co2 166.1(4) . . . 1_464 ?
C18 C19 N5 C20 -3.6(7) . . . . ?
C21 C17 C18 C19 0.4(7) . . . . ?
C21 C20 N5 Co2 -167.4(4) . . . 1_464 ?
C21 C20 N5 C19 1.9(7) . . . . ?
N1 Co3 N1 C10 135(100) 2_755 . . . ?
N1 Co3 N1 C14 -49(100) 2_755 . . . ?
N1 Co3 O3 C8 -59.7(4) 2_755 . . . ?
N1 Co3 O3 C8 120.3(4) . . . . ?
N1 C10 C11 C12 0.1(7) . . . . ?
N2 C15 N3 N4 -0.9(5) . . . . ?
N2 C16 C17 C18 8.5(6) . . . . ?
N2 C16 C17 C21 -170.2(4) . . . . ?
N2 C16 N4 N3 0.2(5) . . . . ?
N3 C15 N2 C16 0.9(4) . . . . ?
N4 C16 C17 C18 -173.4(4) . . . . ?
N4 C16 C17 C21 7.9(6) . . . . ?
N4 C16 N2 C15 -0.7(5) . . . . ?
N5 Co2 O2 C1 91.0(3) 2_655 . . . ?
N5 Co2 O2 C1 -89.0(3) 1_646 . . . ?
N5 C20 C21 C17 0.8(7) . . . . ?
O1 Co1 O1 C1 178(100) 2_756 . . . ?
O1 C1 C2 C3 112.4(5) . . . . ?
O1 C1 C2 C7 -67.5(5) . . . . ?
O1 C1 O2 Co2 -14.5(6) . . . . ?
O2 Co2 O2 C1 123(100) 2_746 . . . ?
O2 C1 C2 C3 -63.1(5) . . . . ?
O2 C1 C2 C7 117.0(4) . . . . ?
O2 C1 O1 Co1 173.0(5) . . . . ?
O3 Co3 N1 C10 33.5(3) . . . . ?
O3 Co3 N1 C10 -146.5(3) 2_755 . . . ?
O3 Co3 N1 C14 -150.7(3) . . . . ?
O3 Co3 N1 C14 29.3(3) 2_755 . . . ?
O3 Co3 O3 C8 -11(100) 2_755 . . . ?
O4 C8 O3 Co3 -9.8(7) . . . . ?
O5 C9 O6 Co1 18.7(6) . . . 1_655 ?
O6 Co1 O1 C1 -18.2(7) 2_856 . . . ?
O6 Co1 O1 C1 161.8(7) 1_455 . . . ?
O7 Co1 O1 C1 71.1(7) . . . . ?
O7 Co1 O1 C1 -108.9(7) 2_756 . . . ?
O8 Co2 O2 C1 0.4(3) 2_746 . . . ?
O8 Co2 O2 C1 -179.6(3) . . . . ?
O9 Co3 N1 C10 129.2(3) . . . . ?
O9 Co3 N1 C10 -50.8(3) 2_755 . . . ?
O9 Co3 N1 C14 -55.0(3) . . . . ?
O9 Co3 N1 C14 125.0(3) 2_755 . . . ?
O9 Co3 O3 C8 31.3(4) . . . . ?
O9 Co3 O3 C8 -148.7(4) 2_755 . . . ?

_database_code_depnum_ccdc_archive 'CCDC 916310'
#######################################################################
#
#                 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_aa
_audit_creation_date             2014-07-21
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C66 H46 N20 Ni3 O14, 7(H2 O)'
_chemical_formula_sum            'C66 H60 N20 Ni3 O21'
_chemical_formula_weight         1645.39
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.324(2)
_cell_length_b                   12.462(3)
_cell_length_c                   13.474(3)
_cell_angle_alpha                78.55(3)
_cell_angle_beta                 71.71(3)
_cell_angle_gamma                71.54(3)
_cell_volume                     1702.1(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.1991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3206
_reflns_number_total             5999
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.1085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2319
_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.  The restrained command 'ISOR' was used to 
 restrain some non-H atoms with NPD and ADP problems. These atoms are as 
 follows: O8 O10 O11.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ni1 Ni 0.29277(11) 0.83619(9) 0.25073(9) 0.0256(4) Uani 1 1 d . . .
Ni2 Ni 0.5000 1.5000 0.0000 0.0265(5) Uani 1 2 d S . .
C1 C 0.1811(9) 1.0889(7) 0.1815(6) 0.022(2) Uani 1 1 d . . .
C2 C 0.2057(8) 1.1967(7) 0.1132(7) 0.027(2) Uani 1 1 d . . .
C3 C 0.3255(8) 1.1966(7) 0.0486(7) 0.024(2) Uani 1 1 d . . .
H3 H 0.3901 1.1281 0.0427 0.029 Uiso 1 1 calc R . .
C4 C 0.3550(8) 1.2939(7) -0.0084(7) 0.023(2) Uani 1 1 d . . .
C5 C 0.2552(8) 1.3947(7) -0.0046(7) 0.025(2) Uani 1 1 d . . .
C6 C 0.1304(9) 1.3951(8) 0.0587(7) 0.031(2) Uani 1 1 d . . .
H6 H 0.0633 1.4619 0.0608 0.038 Uiso 1 1 calc R . .
C7 C 0.1071(9) 1.2948(7) 0.1189(7) 0.027(2) Uani 1 1 d . . .
H7 H 0.0250 1.2949 0.1625 0.032 Uiso 1 1 calc R . .
C8 C 0.2764(9) 1.5050(8) -0.0701(8) 0.037(3) Uani 1 1 d . . .
C9 C 0.4889(9) 1.2891(7) -0.0804(7) 0.030(2) Uani 1 1 d . . .
C10 C 0.2175(8) 0.8759(7) 0.0515(7) 0.025(2) Uani 1 1 d . . .
H10 H 0.2840 0.9107 0.0334 0.030 Uiso 1 1 calc R . .
C11 C 0.1594(9) 0.8798(8) -0.0256(7) 0.028(2) Uani 1 1 d . . .
C12 C 0.0612(9) 0.8271(8) 0.0042(9) 0.042(3) Uani 1 1 d . . .
H12 H 0.0208 0.8241 -0.0451 0.050 Uiso 1 1 calc R . .
C13 C 0.0232(10) 0.7801(9) 0.1036(8) 0.043(3) Uani 1 1 d . . .
H13 H -0.0469 0.7496 0.1235 0.051 Uiso 1 1 calc R . .
C14 C 0.0889(9) 0.7768(8) 0.1774(8) 0.039(3) Uani 1 1 d . . .
H14 H 0.0657 0.7407 0.2451 0.047 Uiso 1 1 calc R . .
C15 C 0.2043(9) 0.9363(7) -0.1295(7) 0.029(2) Uani 1 1 d . . .
C16 C 0.3073(9) 1.0234(7) -0.2638(7) 0.030(2) Uani 1 1 d . . .
C17 C 0.4090(9) 1.0768(7) -0.3292(7) 0.025(2) Uani 1 1 d . . .
C18 C 0.4966(9) 1.0897(7) -0.2859(7) 0.029(2) Uani 1 1 d . . .
H18 H 0.4905 1.0626 -0.2155 0.034 Uiso 1 1 calc R . .
C19 C 0.5982(9) 1.1784(8) -0.4405(8) 0.037(3) Uani 1 1 d . . .
H19 H 0.6629 1.2131 -0.4787 0.044 Uiso 1 1 calc R . .
C20 C 0.5157(10) 1.1701(8) -0.4907(7) 0.038(3) Uani 1 1 d . . .
H20 H 0.5247 1.1975 -0.5613 0.046 Uiso 1 1 calc R . .
C21 C 0.4163(9) 1.1195(8) -0.4344(7) 0.036(3) Uani 1 1 d . . .
H21 H 0.3566 1.1143 -0.4662 0.043 Uiso 1 1 calc R . .
C22 C 0.4194(10) 0.5915(8) 0.3290(8) 0.036(3) Uani 1 1 d . . .
H22 H 0.4920 0.6047 0.2777 0.044 Uiso 1 1 calc R . .
C23 C 0.4356(9) 0.4935(8) 0.3944(7) 0.036(3) Uani 1 1 d . . .
H23 H 0.5163 0.4404 0.3840 0.043 Uiso 1 1 calc R . .
C24 C 0.3316(9) 0.4712(8) 0.4779(8) 0.034(3) Uani 1 1 d . . .
H24 H 0.3420 0.4065 0.5260 0.041 Uiso 1 1 calc R . .
C25 C 0.2119(10) 0.5517(8) 0.4843(7) 0.033(2) Uani 1 1 d . . .
C26 C 0.2040(10) 0.6479(8) 0.4118(8) 0.036(3) Uani 1 1 d . . .
H26 H 0.1232 0.7002 0.4178 0.043 Uiso 1 1 calc R . .
C27 C 0.0966(9) 0.5381(7) 0.5652(8) 0.029(2) Uani 1 1 d . . .
C28 C -0.0911(9) 0.5559(8) 0.6681(8) 0.035(3) Uani 1 1 d . . .
C29 C -0.2310(9) 0.6039(7) 0.7184(7) 0.025(2) Uani 1 1 d . . .
C30 C -0.2985(10) 0.7129(8) 0.6862(7) 0.037(3) Uani 1 1 d . . .
H30 H -0.2582 0.7570 0.6298 0.045 Uiso 1 1 calc R . .
C31 C -0.4260(10) 0.7541(8) 0.7394(8) 0.037(3) Uani 1 1 d . . .
H31 H -0.4722 0.8272 0.7194 0.044 Uiso 1 1 calc R . .
C32 C -0.4845(9) 0.6895(7) 0.8204(7) 0.030(2) Uani 1 1 d . . .
H32 H -0.5720 0.7178 0.8528 0.036 Uiso 1 1 calc R . .
C33 C -0.2961(9) 0.5421(7) 0.8031(7) 0.028(2) Uani 1 1 d . . .
H33 H -0.2523 0.4685 0.8240 0.033 Uiso 1 1 calc R . .
N1 N 0.1869(7) 0.8273(6) 0.1483(6) 0.0299(19) Uani 1 1 d . . .
N2 N 0.3061(7) 0.9798(6) -0.1612(6) 0.0254(18) Uani 1 1 d . . .
N3 N 0.1509(7) 0.9555(6) -0.2112(6) 0.038(2) Uani 1 1 d D . .
H3A H 0.0839 0.9351 -0.2083 0.045 Uiso 1 1 calc RD . .
N4 N 0.2150(8) 1.0094(6) -0.2957(6) 0.034(2) Uani 1 1 d . . .
N5 N 0.5931(7) 1.1402(6) -0.3396(6) 0.0292(19) Uani 1 1 d . . .
N6 N 0.3038(7) 0.6725(6) 0.3328(5) 0.0246(18) Uani 1 1 d . . .
N7 N -0.0212(7) 0.6066(6) 0.5804(6) 0.031(2) Uani 1 1 d . . .
N8 N 0.0952(8) 0.4512(6) 0.6439(6) 0.037(2) Uani 1 1 d D . .
H8 H 0.1620 0.3962 0.6506 0.044 Uiso 1 1 calc RD . .
N9 N -0.0255(7) 0.4623(6) 0.7110(6) 0.034(2) Uani 1 1 d . . .
N10 N -0.4204(8) 0.5843(6) 0.8563(6) 0.0291(19) Uani 1 1 d . . .
O1 O 0.2812(6) 1.0044(5) 0.1826(4) 0.0284(16) Uani 1 1 d . . .
O2 O 0.0672(6) 1.0874(5) 0.2317(5) 0.0342(17) Uani 1 1 d . . .
O3 O 0.5460(6) 1.3584(5) -0.0780(5) 0.0321(16) Uani 1 1 d . . .
O4 O 0.5380(6) 1.2080(5) -0.1384(5) 0.0298(16) Uani 1 1 d . . .
O5 O 0.3232(6) 1.5652(5) -0.0373(5) 0.0377(18) Uani 1 1 d . . .
O6 O 0.2413(8) 1.5293(6) -0.1539(6) 0.056(2) Uani 1 1 d . . .
O7 O 0.1202(6) 0.9016(5) 0.3650(5) 0.0381(18) Uani 1 1 d D . .
O8 O -0.2665(10) 1.2956(8) 0.3128(10) 0.115(4) Uani 1 1 d GU . .
H8A H -0.2547 1.3584 0.2792 0.172 Uiso 1 1 d G . .
H8B H -0.2028 1.2599 0.3379 0.172 Uiso 1 1 d G . .
O9 O 0.2767(9) 0.3390(6) 0.7506(6) 0.065(2) Uani 1 1 d G . .
H9A H 0.2431 0.4022 0.7765 0.078 Uiso 1 1 d G . .
H9B H 0.2932 0.2872 0.7998 0.078 Uiso 1 1 d G . .
O10 O 0.0593(15) 0.8085(12) 0.5930(11) 0.064(5) Uani 0.50 1 d PU . .
O11 O -0.1628(12) 0.9529(11) 0.5057(9) 0.118(4) Uani 1 1 d DU . .
H11A H -0.104(12) 0.889(8) 0.517(11) 0.142 Uiso 1 1 d D . .
H11B H -0.168(15) 0.953(12) 0.443(6) 0.142 Uiso 1 1 d D . .
H7A H 0.107(15) 0.971(3) 0.343(9) 0.142 Uiso 1 1 d D . .
H7B H 0.111(15) 0.890(10) 0.431(3) 0.142 Uiso 1 1 d 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
Ni1 N1 2.130(8) . ?
Ni1 N5 2.131(7) 2_675 ?
Ni1 N6 2.105(7) . ?
Ni1 O1 2.096(6) . ?
Ni1 O4 2.027(6) 2_675 ?
Ni1 O7 2.111(6) . ?
Ni2 N10 2.089(7) 2_576 ?
Ni2 N10 2.089(7) 1_664 ?
Ni2 O3 2.074(6) . ?
Ni2 O3 2.074(6) 2_685 ?
Ni2 O5 2.088(7) . ?
Ni2 O5 2.088(7) 2_685 ?
C1 C2 1.521(12) . ?
C1 O1 1.281(10) . ?
C1 O2 1.259(10) . ?
C2 C3 1.363(11) . ?
C2 C7 1.366(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(11) . ?
C4 C5 1.396(11) . ?
C4 C9 1.512(12) . ?
C5 C6 1.401(12) . ?
C5 C8 1.524(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(11) . ?
C7 H7 0.9300 . ?
C8 O5 1.253(11) . ?
C8 O6 1.263(11) . ?
C9 O3 1.243(10) . ?
C9 O4 1.275(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(11) . ?
C10 N1 1.312(10) . ?
C11 C12 1.380(12) . ?
C11 C15 1.450(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(13) . ?
C14 H14 0.9300 . ?
C14 N1 1.362(11) . ?
C15 N2 1.341(11) . ?
C15 N3 1.363(11) . ?
C16 C17 1.470(12) . ?
C16 N2 1.379(11) . ?
C16 N4 1.316(11) . ?
C17 C18 1.360(11) . ?
C17 C21 1.397(12) . ?
C18 H18 0.9300 . ?
C18 N5 1.368(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.352(13) . ?
C19 N5 1.337(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.354(12) . ?
C22 N6 1.369(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.408(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(12) . ?
C25 C26 1.387(12) . ?
C25 C27 1.447(12) . ?
C26 H26 0.9300 . ?
C26 N6 1.356(11) . ?
C27 N7 1.314(11) . ?
C27 N8 1.357(11) . ?
C28 C29 1.488(12) . ?
C28 N7 1.363(11) . ?
C28 N9 1.303(11) . ?
C29 C30 1.390(12) . ?
C29 C33 1.386(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.346(12) . ?
C32 H32 0.9300 . ?
C32 N10 1.358(11) . ?
C33 H33 0.9300 . ?
C33 N10 1.349(10) . ?
N3 H3A 0.8600 . ?
N3 N4 1.328(10) . ?
N5 Ni1 2.131(7) 2_675 ?
N8 H8 0.8600 . ?
N8 N9 1.364(10) . ?
N10 Ni2 2.089(7) 1_446 ?
O4 Ni1 2.027(6) 2_675 ?
O7 H7A 0.84(2) . ?
O7 H7B 0.85(2) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8501 . ?
O11 H11A 0.88(2) . ?
O11 H11B 0.87(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
N1 Ni1 N5 173.3(3) . 2_675 ?
N6 Ni1 N1 97.9(3) . . ?
N6 Ni1 N5 88.2(3) . 2_675 ?
N6 Ni1 O7 89.6(3) . . ?
O1 Ni1 N1 86.8(3) . . ?
O1 Ni1 N5 87.2(3) . 2_675 ?
O1 Ni1 N6 174.4(3) . . ?
O1 Ni1 O7 87.3(2) . . ?
O4 Ni1 N1 91.1(3) 2_675 . ?
O4 Ni1 N5 85.4(3) 2_675 2_675 ?
O4 Ni1 N6 96.4(3) 2_675 . ?
O4 Ni1 O1 86.5(2) 2_675 . ?
O4 Ni1 O7 173.2(2) 2_675 . ?
O7 Ni1 N1 91.3(3) . . ?
O7 Ni1 N5 91.5(3) . 2_675 ?
N10 Ni2 N10 180 2_576 1_664 ?
O3 Ni2 N10 87.8(3) . 1_664 ?
O3 Ni2 N10 87.8(3) 2_685 2_576 ?
O3 Ni2 N10 92.2(3) 2_685 1_664 ?
O3 Ni2 N10 92.2(3) . 2_576 ?
O3 Ni2 O3 180 . 2_685 ?
O3 Ni2 O5 88.5(3) . 2_685 ?
O3 Ni2 O5 88.5(3) 2_685 . ?
O3 Ni2 O5 91.5(3) . . ?
O3 Ni2 O5 91.5(3) 2_685 2_685 ?
O5 Ni2 N10 86.8(3) . 1_664 ?
O5 Ni2 N10 93.2(3) 2_685 1_664 ?
O5 Ni2 N10 86.8(3) 2_685 2_576 ?
O5 Ni2 N10 93.2(3) . 2_576 ?
O5 Ni2 O5 180 . 2_685 ?
O1 C1 C2 116.0(8) . . ?
O2 C1 C2 119.4(8) . . ?
O2 C1 O1 124.6(8) . . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 C7 120.0(8) . . ?
C7 C2 C1 119.4(8) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.7(8) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 C9 120.7(8) . . ?
C5 C4 C9 121.0(7) . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 C8 121.9(8) . . ?
C6 C5 C8 118.3(8) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.6(8) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O5 C8 C5 119.2(9) . . ?
O5 C8 O6 125.2(9) . . ?
O6 C8 C5 115.6(9) . . ?
O3 C9 C4 120.4(8) . . ?
O3 C9 O4 124.0(9) . . ?
O4 C9 C4 115.5(8) . . ?
C11 C10 H10 117.2 . . ?
N1 C10 H10 117.2 . . ?
N1 C10 C11 125.6(9) . . ?
C10 C11 C15 119.3(8) . . ?
C12 C11 C10 115.5(9) . . ?
C12 C11 C15 125.2(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(10) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(9) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.5 . . ?
N1 C14 C13 119.0(9) . . ?
N1 C14 H14 120.5 . . ?
N2 C15 C11 125.4(9) . . ?
N2 C15 N3 108.2(8) . . ?
N3 C15 C11 126.4(9) . . ?
N2 C16 C17 120.0(8) . . ?
N4 C16 C17 125.3(9) . . ?
N4 C16 N2 114.7(8) . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 C21 118.2(8) . . ?
C21 C17 C16 122.1(8) . . ?
C17 C18 H18 118.0 . . ?
C17 C18 N5 124.0(9) . . ?
N5 C18 H18 118.0 . . ?
C20 C19 H19 117.8 . . ?
N5 C19 H19 117.8 . . ?
N5 C19 C20 124.5(9) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(9) . . ?
C21 C20 H20 120.6 . . ?
C17 C21 C20 118.4(9) . . ?
C17 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 H22 117.6 . . ?
C23 C22 N6 124.8(9) . . ?
N6 C22 H22 117.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 121.9 . . ?
C25 C24 C23 116.2(9) . . ?
C25 C24 H24 121.9 . . ?
C24 C25 C27 121.9(9) . . ?
C26 C25 C24 118.9(9) . . ?
C26 C25 C27 119.3(9) . . ?
C25 C26 H26 117.1 . . ?
N6 C26 C25 125.7(9) . . ?
N6 C26 H26 117.1 . . ?
N7 C27 C25 128.2(9) . . ?
N7 C27 N8 107.7(8) . . ?
N8 C27 C25 124.0(9) . . ?
N7 C28 C29 124.3(9) . . ?
N9 C28 C29 120.2(9) . . ?
N9 C28 N7 115.4(9) . . ?
C30 C29 C28 121.8(8) . . ?
C33 C29 C28 120.1(8) . . ?
C33 C29 C30 118.0(8) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(9) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(9) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 118.8 . . ?
C31 C32 N10 122.4(9) . . ?
N10 C32 H32 118.8 . . ?
C29 C33 H33 118.6 . . ?
N10 C33 C29 122.7(8) . . ?
N10 C33 H33 118.6 . . ?
C10 N1 Ni1 117.2(6) . . ?
C10 N1 C14 118.5(8) . . ?
C14 N1 Ni1 124.3(7) . . ?
C15 N2 C16 102.7(8) . . ?
C15 N3 H3A 124.2 . . ?
N4 N3 C15 111.5(8) . . ?
N4 N3 H3A 124.2 . . ?
C16 N4 N3 103.0(7) . . ?
C18 N5 Ni1 116.8(6) . 2_675 ?
C19 N5 Ni1 126.8(6) . 2_675 ?
C19 N5 C18 116.1(8) . . ?
C22 N6 Ni1 122.1(6) . . ?
C26 N6 Ni1 122.4(6) . . ?
C26 N6 C22 113.7(8) . . ?
C27 N7 C28 104.2(8) . . ?
C27 N8 H8 124.3 . . ?
C27 N8 N9 111.4(7) . . ?
N9 N8 H8 124.3 . . ?
C28 N9 N8 101.2(7) . . ?
C32 N10 Ni2 121.7(6) . 1_446 ?
C33 N10 Ni2 120.2(6) . 1_446 ?
C33 N10 C32 117.5(8) . . ?
C1 O1 Ni1 129.4(6) . . ?
C9 O3 Ni2 135.5(6) . . ?
C9 O4 Ni1 132.6(6) . 2_675 ?
C8 O5 Ni2 121.7(6) . . ?
Ni1 O7 H7A 100(10) . . ?
Ni1 O7 H7B 124(10) . . ?
H7A O7 H7B 112(4) . . ?
H8A O8 H8B 109.5 . . ?
H9A O9 H9B 108.0 . . ?
H11A O11 H11B 105(3) . . ?

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
C1 C2 C3 C4 -174.7(8) . . . . ?
C1 C2 C7 C6 177.8(8) . . . . ?
C2 C1 O1 Ni1 -172.6(5) . . . . ?
C2 C3 C4 C5 -4.4(14) . . . . ?
C2 C3 C4 C9 -179.0(9) . . . . ?
C3 C2 C7 C6 -0.5(14) . . . . ?
C3 C4 C5 C6 2.1(13) . . . . ?
C3 C4 C5 C8 -176.2(8) . . . . ?
C3 C4 C9 O3 -132.7(9) . . . . ?
C3 C4 C9 O4 44.7(12) . . . . ?
C4 C5 C6 C7 0.8(14) . . . . ?
C4 C5 C8 O5 -82.3(12) . . . . ?
C4 C5 C8 O6 99.4(11) . . . . ?
C4 C9 O3 Ni2 -4.6(14) . . . . ?
C4 C9 O4 Ni1 177.5(5) . . . 2_675 ?
C5 C4 C9 O3 52.9(13) . . . . ?
C5 C4 C9 O4 -129.6(9) . . . . ?
C5 C6 C7 C2 -1.6(14) . . . . ?
C5 C8 O5 Ni2 55.9(11) . . . . ?
C6 C5 C8 O5 99.4(11) . . . . ?
C6 C5 C8 O6 -78.9(11) . . . . ?
C7 C2 C3 C4 3.7(14) . . . . ?
C8 C5 C6 C7 179.1(8) . . . . ?
C9 C4 C5 C6 176.6(8) . . . . ?
C9 C4 C5 C8 -1.6(14) . . . . ?
C10 C11 C12 C13 2.7(14) . . . . ?
C10 C11 C15 N2 5.1(14) . . . . ?
C10 C11 C15 N3 -174.3(8) . . . . ?
C11 C10 N1 Ni1 -179.5(7) . . . . ?
C11 C10 N1 C14 -0.8(13) . . . . ?
C11 C12 C13 C14 -4.4(16) . . . . ?
C11 C15 N2 C16 -179.7(8) . . . . ?
C11 C15 N3 N4 179.9(8) . . . . ?
C12 C11 C15 N2 -174.4(9) . . . . ?
C12 C11 C15 N3 6.1(15) . . . . ?
C12 C13 C14 N1 3.5(16) . . . . ?
C13 C14 N1 Ni1 177.7(7) . . . . ?
C13 C14 N1 C10 -0.9(13) . . . . ?
C15 C11 C12 C13 -177.8(9) . . . . ?
C15 N3 N4 C16 -0.5(10) . . . . ?
C16 C17 C18 N5 -178.7(8) . . . . ?
C16 C17 C21 C20 179.3(9) . . . . ?
C17 C16 N2 C15 -178.1(8) . . . . ?
C17 C16 N4 N3 178.3(8) . . . . ?
C17 C18 N5 Ni1 174.6(7) . . . 2_675 ?
C17 C18 N5 C19 0.2(13) . . . . ?
C18 C17 C21 C20 2.0(14) . . . . ?
C19 C20 C21 C17 -1.7(14) . . . . ?
C20 C19 N5 Ni1 -173.7(7) . . . 2_675 ?
C20 C19 N5 C18 0.0(14) . . . . ?
C21 C17 C18 N5 -1.2(14) . . . . ?
C22 C23 C24 C25 3.8(14) . . . . ?
C23 C22 N6 Ni1 166.9(7) . . . . ?
C23 C22 N6 C26 1.8(14) . . . . ?
C23 C24 C25 C26 -2.0(14) . . . . ?
C23 C24 C25 C27 178.9(8) . . . . ?
C24 C25 C26 N6 0.0(15) . . . . ?
C24 C25 C27 N7 179.9(9) . . . . ?
C24 C25 C27 N8 3.6(15) . . . . ?
C25 C26 N6 Ni1 -164.8(7) . . . . ?
C25 C26 N6 C22 0.2(13) . . . . ?
C25 C27 N7 C28 -178.2(9) . . . . ?
C25 C27 N8 N9 177.6(9) . . . . ?
C26 C25 C27 N7 0.8(16) . . . . ?
C26 C25 C27 N8 -175.5(9) . . . . ?
C27 C25 C26 N6 179.2(9) . . . . ?
C27 N8 N9 C28 0.4(10) . . . . ?
C28 C29 C30 C31 -176.8(9) . . . . ?
C28 C29 C33 N10 175.3(8) . . . . ?
C29 C28 N7 C27 178.3(9) . . . . ?
C29 C28 N9 N8 -178.0(8) . . . . ?
C29 C30 C31 C32 -0.7(15) . . . . ?
C29 C33 N10 Ni2 -167.6(7) . . . 1_446 ?
C29 C33 N10 C32 3.8(13) . . . . ?
C30 C29 C33 N10 -1.5(13) . . . . ?
C30 C31 C32 N10 3.2(15) . . . . ?
C31 C32 N10 Ni2 166.7(7) . . . 1_446 ?
C31 C32 N10 C33 -4.6(13) . . . . ?
C33 C29 C30 C31 -0.1(14) . . . . ?
N1 Ni1 N6 C22 116.8(7) . . . . ?
N1 Ni1 N6 C26 -79.5(7) . . . . ?
N1 Ni1 O1 C1 61.3(7) . . . . ?
N1 C10 C11 C12 -0.1(14) . . . . ?
N1 C10 C11 C15 -179.6(8) . . . . ?
N2 C15 N3 N4 0.4(10) . . . . ?
N2 C16 C17 C18 -4.4(13) . . . . ?
N2 C16 C17 C21 178.2(8) . . . . ?
N2 C16 N4 N3 0.4(10) . . . . ?
N3 C15 N2 C16 -0.2(9) . . . . ?
N4 C16 C17 C18 177.8(9) . . . . ?
N4 C16 C17 C21 0.4(15) . . . . ?
N4 C16 N2 C15 -0.1(10) . . . . ?
N5 Ni1 N1 C10 13(3) 2_675 . . . ?
N5 Ni1 N1 C14 -166(2) 2_675 . . . ?
N5 Ni1 N6 C22 -60.4(7) 2_675 . . . ?
N5 Ni1 N6 C26 103.3(7) 2_675 . . . ?
N5 Ni1 O1 C1 -121.8(7) 2_675 . . . ?
N5 C19 C20 C21 0.8(16) . . . . ?
N6 Ni1 N1 C10 -142.5(6) . . . . ?
N6 Ni1 N1 C14 38.9(8) . . . . ?
N6 Ni1 O1 C1 -86(3) . . . . ?
N6 C22 C23 C24 -4.0(16) . . . . ?
N7 C27 N8 N9 0.7(11) . . . . ?
N7 C28 C29 C30 -8.0(15) . . . . ?
N7 C28 C29 C33 175.3(8) . . . . ?
N7 C28 N9 N8 -1.4(11) . . . . ?
N8 C27 N7 C28 -1.4(10) . . . . ?
N9 C28 C29 C30 168.3(9) . . . . ?
N9 C28 C29 C33 -8.4(14) . . . . ?
N9 C28 N7 C27 1.8(11) . . . . ?
N10 Ni2 O3 C9 46.4(9) 2_576 . . . ?
N10 Ni2 O3 C9 -133.6(9) 1_664 . . . ?
N10 Ni2 O5 C8 102.6(8) 1_664 . . . ?
N10 Ni2 O5 C8 -77.4(8) 2_576 . . . ?
O1 Ni1 N1 C10 40.5(6) . . . . ?
O1 Ni1 N1 C14 -138.1(7) . . . . ?
O1 Ni1 N6 C22 -96(3) . . . . ?
O1 Ni1 N6 C26 68(3) . . . . ?
O1 C1 C2 C3 7.2(13) . . . . ?
O1 C1 C2 C7 -171.1(8) . . . . ?
O2 C1 C2 C3 -172.2(8) . . . . ?
O2 C1 C2 C7 9.4(13) . . . . ?
O2 C1 O1 Ni1 6.8(13) . . . . ?
O3 Ni2 O3 C9 -2(100) 2_685 . . . ?
O3 Ni2 O5 C8 14.9(8) . . . . ?
O3 Ni2 O5 C8 -165.1(8) 2_685 . . . ?
O3 C9 O4 Ni1 -5.1(14) . . . 2_675 ?
O4 Ni1 N1 C10 -45.9(6) 2_675 . . . ?
O4 Ni1 N1 C14 135.5(7) 2_675 . . . ?
O4 Ni1 N6 C22 24.8(7) 2_675 . . . ?
O4 Ni1 N6 C26 -171.5(7) 2_675 . . . ?
O4 Ni1 O1 C1 152.6(7) 2_675 . . . ?
O4 C9 O3 Ni2 178.2(6) . . . . ?
O5 Ni2 O3 C9 -46.9(9) . . . . ?
O5 Ni2 O3 C9 133.1(9) 2_685 . . . ?
O5 Ni2 O5 C8 -105(100) 2_685 . . . ?
O6 C8 O5 Ni2 -125.9(9) . . . . ?
O7 Ni1 N1 C10 127.7(6) . . . . ?
O7 Ni1 N1 C14 -50.9(7) . . . . ?
O7 Ni1 N6 C22 -151.9(7) . . . . ?
O7 Ni1 N6 C26 11.8(7) . . . . ?
O7 Ni1 O1 C1 -30.2(7) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 916311'
