# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 1031083'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H14 N3 O4 Zn), 3(H2 O)'
_chemical_formula_sum            'C40 H34 N6 O11 Zn2'
_chemical_formula_weight         905.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   14.092(2)
_cell_length_b                   18.273(3)
_cell_length_c                   16.325(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.766(3)
_cell_angle_gamma                90.00
_cell_volume                     4198.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2488
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7770
_exptl_absorpt_correction_T_max  0.8303
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10648
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3706
_reflns_number_gt                2862
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1560P)²+14.9968P] 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         3706
_refine_ls_number_parameters     277
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8089(4) 0.2117(3) 0.1625(4) 0.0367(13) Uani 1 1 d . . .
C2 C 0.8114(4) 0.2813(3) 0.2110(3) 0.0301(12) Uani 1 1 d . . .
C3 C 0.7457(4) 0.3368(3) 0.1946(3) 0.0341(13) Uani 1 1 d . . .
H3 H 0.7003 0.3315 0.1517 0.041 Uiso 1 1 calc R . .
C4 C 0.7473(4) 0.3999(3) 0.2413(4) 0.0319(13) Uani 1 1 d . . .
H4 H 0.7031 0.4367 0.2297 0.038 Uiso 1 1 calc R . .
C5 C 0.8145(4) 0.4085(3) 0.3056(3) 0.0308(12) Uani 1 1 d . . .
C6 C 0.8025(4) 0.4697(3) 0.3649(3) 0.0316(12) Uani 1 1 d . . .
C7 C 0.8840(4) 0.3542(3) 0.3211(3) 0.0298(12) Uani 1 1 d . . .
C8 C 0.8811(4) 0.2913(3) 0.2738(3) 0.0326(13) Uani 1 1 d . . .
H8 H 0.9264 0.2550 0.2841 0.039 Uiso 1 1 calc R . .
C9 C 0.9649(4) 0.3659(3) 0.3816(3) 0.0311(12) Uani 1 1 d . . .
C10 C 1.0165(4) 0.4305(3) 0.3825(4) 0.0360(13) Uani 1 1 d . . .
H10 H 0.9998 0.4677 0.3456 0.043 Uiso 1 1 calc R . .
C11 C 1.0919(4) 0.4397(3) 0.4373(4) 0.0378(14) Uani 1 1 d . . .
H11 H 1.1253 0.4837 0.4371 0.045 Uiso 1 1 calc R . .
C12 C 0.9940(4) 0.3125(3) 0.4369(4) 0.0435(15) Uani 1 1 d . . .
H12 H 0.9616 0.2683 0.4386 0.052 Uiso 1 1 calc R . .
C13 C 1.0718(4) 0.3255(3) 0.4897(4) 0.0411(15) Uani 1 1 d . . .
H13 H 1.0914 0.2885 0.5258 0.049 Uiso 1 1 calc R . .
C14 C 0.8534(5) 0.0158(3) -0.0496(4) 0.0422(15) Uani 1 1 d . . .
H14 H 0.8101 -0.0226 -0.0543 0.051 Uiso 1 1 calc R . .
C15 C 0.9314(5) 0.0223(4) -0.0930(4) 0.0474(16) Uani 1 1 d . . .
H15 H 0.9518 -0.0099 -0.1326 0.057 Uiso 1 1 calc R . .
C16 C 0.9211(4) 0.1142(4) -0.0095(4) 0.0396(14) Uani 1 1 d . . .
H16 H 0.9354 0.1575 0.0184 0.048 Uiso 1 1 calc R . .
C17 C 1.0571(5) 0.1185(5) -0.1026(4) 0.061(2) Uani 1 1 d . . .
H17A H 1.1019 0.0804 -0.1154 0.073 Uiso 1 1 calc R . .
H17B H 1.0880 0.1510 -0.0626 0.073 Uiso 1 1 calc R . .
C18 C 1.0300(5) 0.1611(4) -0.1796(4) 0.0527(18) Uani 1 1 d . . .
C19 C 1.0000 0.1242(6) -0.2500 0.044(2) Uani 1 2 d S . .
H19 H 1.0000 0.0733 -0.2500 0.053 Uiso 1 2 calc SR . .
C20 C 1.0308(8) 0.2361(5) -0.1800(6) 0.089(3) Uani 1 1 d . . .
H20 H 1.0519 0.2620 -0.1336 0.107 Uiso 1 1 calc R . .
C21 C 1.0000 0.2725(9) -0.2500 0.120(7) Uani 1 2 d S . .
H21 H 1.0000 0.3234 -0.2500 0.143 Uiso 1 2 calc SR . .
N1 N 1.1198(3) 0.3876(2) 0.4916(3) 0.0312(11) Uani 1 1 d . . .
N2 N 0.9746(4) 0.0856(3) -0.0675(3) 0.0408(12) Uani 1 1 d . . .
N3 N 0.8467(3) 0.0740(3) 0.0030(3) 0.0323(11) Uani 1 1 d . . .
O1 O 0.8762(4) 0.1683(3) 0.1705(4) 0.0749(19) Uani 1 1 d . . .
O2 O 0.7382(3) 0.2005(2) 0.1147(3) 0.0428(10) Uani 1 1 d . . .
O3 O 0.8039(3) 0.4553(2) 0.4393(2) 0.0432(11) Uani 1 1 d . . .
O4 O 0.7876(3) 0.5333(2) 0.3367(3) 0.0418(10) Uani 1 1 d . . .
O1W O 0.2645(9) 0.1789(5) 0.0297(6) 0.150(4) Uani 1 1 d D . .
O2W O 0.0000 0.0729(5) 0.2500 0.073(2) Uani 1 2 d SD . .
Zn1 Zn 0.73754(4) 0.09985(3) 0.07112(4) 0.0268(3) Uani 1 1 d . . .
H3W H 0.044(4) 0.095(4) 0.273(5) 0.080 Uiso 1 1 d D . .
H1W H 0.283(4) 0.143(2) 0.005(4) 0.080 Uiso 1 1 d D . .
H2W H 0.233(5) 0.169(4) 0.069(4) 0.080 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
C1 O1 1.239(7) . ?
C1 O2 1.252(7) . ?
C1 C2 1.497(8) . ?
C2 C3 1.392(8) . ?
C2 C8 1.397(7) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.409(8) . ?
C5 C6 1.494(7) . ?
C6 O3 1.241(7) . ?
C6 O4 1.264(7) . ?
C7 C8 1.383(7) . ?
C7 C9 1.488(7) . ?
C8 H8 0.9300 . ?
C9 C12 1.378(8) . ?
C9 C10 1.387(8) . ?
C10 C11 1.366(8) . ?
C10 H10 0.9300 . ?
C11 N1 1.346(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9300 . ?
C13 N1 1.322(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.342(9) . ?
C14 N3 1.372(8) . ?
C14 H14 0.9300 . ?
C15 N2 1.363(8) . ?
C15 H15 0.9300 . ?
C16 N3 1.305(8) . ?
C16 N2 1.344(8) . ?
C16 H16 0.9300 . ?
C17 N2 1.450(9) . ?
C17 C18 1.512(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.369(11) . ?
C18 C19 1.382(8) . ?
C19 C18 1.382(8) 2_754 ?
C19 H19 0.9300 . ?
C20 C21 1.374(12) . ?
C20 H20 0.9300 . ?
C21 C20 1.374(12) 2_754 ?
C21 H21 0.9300 . ?
N1 Zn1 2.070(4) 8_556 ?
N3 Zn1 1.998(5) . ?
O2 Zn1 1.972(4) . ?
O4 Zn1 1.980(4) 4_655 ?
O1W H1W 0.824(6) . ?
O1W H2W 0.821(3) . ?
O2W H3W 0.8200(13) . ?
Zn1 O4 1.980(4) 4_645 ?
Zn1 N1 2.070(4) 8_455 ?

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 C1 O2 122.9(5) . . ?
O1 C1 C2 119.3(5) . . ?
O2 C1 C2 117.8(5) . . ?
C3 C2 C8 118.9(5) . . ?
C3 C2 C1 121.2(5) . . ?
C8 C2 C1 119.8(5) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C7 120.0(5) . . ?
C4 C5 C6 118.6(5) . . ?
C7 C5 C6 120.8(5) . . ?
O3 C6 O4 123.0(5) . . ?
O3 C6 C5 118.6(5) . . ?
O4 C6 C5 118.3(5) . . ?
C8 C7 C5 118.9(5) . . ?
C8 C7 C9 119.4(5) . . ?
C5 C7 C9 121.4(5) . . ?
C7 C8 C2 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C2 C8 H8 119.4 . . ?
C12 C9 C10 117.2(5) . . ?
C12 C9 C7 121.8(5) . . ?
C10 C9 C7 121.0(5) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N1 C11 C10 122.5(5) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.7 . . ?
C9 C12 C13 119.3(6) . . ?
C9 C12 H12 120.3 . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 123.4(5) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 N3 110.1(6) . . ?
C15 C14 H14 125.0 . . ?
N3 C14 H14 125.0 . . ?
C14 C15 N2 106.3(6) . . ?
C14 C15 H15 126.9 . . ?
N2 C15 H15 126.9 . . ?
N3 C16 N2 111.9(6) . . ?
N3 C16 H16 124.0 . . ?
N2 C16 H16 124.0 . . ?
N2 C17 C18 111.5(6) . . ?
N2 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C20 C18 C19 119.1(8) . . ?
C20 C18 C17 121.2(8) . . ?
C19 C18 C17 119.6(8) . . ?
C18 C19 C18 121.5(10) . 2_754 ?
C18 C19 H19 119.3 . . ?
C18 C19 H19 119.3 2_754 . ?
C18 C20 C21 119.1(10) . . ?
C18 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C20 122.1(14) 2_754 . ?
C20 C21 H21 119.0 2_754 . ?
C20 C21 H21 119.0 . . ?
C13 N1 C11 117.4(5) . . ?
C13 N1 Zn1 120.2(4) . 8_556 ?
C11 N1 Zn1 122.3(4) . 8_556 ?
C16 N2 C15 106.7(5) . . ?
C16 N2 C17 127.2(6) . . ?
C15 N2 C17 125.9(6) . . ?
C16 N3 C14 105.0(5) . . ?
C16 N3 Zn1 126.9(4) . . ?
C14 N3 Zn1 127.5(4) . . ?
C1 O2 Zn1 111.5(4) . . ?
C6 O4 Zn1 108.7(4) . 4_655 ?
H1W O1W H2W 114.6(5) . . ?
O2 Zn1 O4 107.23(18) . 4_645 ?
O2 Zn1 N3 115.54(19) . . ?
O4 Zn1 N3 116.66(19) 4_645 . ?
O2 Zn1 N1 96.49(17) . 8_455 ?
O4 Zn1 N1 112.19(18) 4_645 8_455 ?
N3 Zn1 N1 106.99(19) . 8_455 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.440
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.148
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 1031084'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 Cu2 N6 O11'
_chemical_formula_weight         901.81

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   24.350(7)
_cell_length_b                   13.403(4)
_cell_length_c                   14.137(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.397(4)
_cell_angle_gamma                90.00
_cell_volume                     3851.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2410
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      24.51

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9700
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3380
_reflns_number_gt                2655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+7.6150P] 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         3380
_refine_ls_number_parameters     278
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
C1 C 0.94894(15) 0.0250(3) 0.3555(3) 0.0307(8) Uani 1 1 d . . .
H1 H 0.9855 -0.0131 0.3743 0.037 Uiso 1 1 calc R . .
C2 C 0.90375(15) -0.0150(3) 0.3748(3) 0.0314(8) Uani 1 1 d . . .
H2 H 0.9100 -0.0786 0.4055 0.038 Uiso 1 1 calc R . .
C3 C 0.84881(14) 0.0405(2) 0.3482(2) 0.0265(7) Uani 1 1 d . . .
C4 C 0.84251(15) 0.1351(3) 0.3020(3) 0.0318(8) Uani 1 1 d . . .
H4 H 0.8065 0.1749 0.2827 0.038 Uiso 1 1 calc R . .
C5 C 0.88997(16) 0.1695(2) 0.2849(3) 0.0306(8) Uani 1 1 d . . .
H5 H 0.8849 0.2327 0.2540 0.037 Uiso 1 1 calc R . .
C6 C 0.79813(15) -0.0021(2) 0.3652(3) 0.0283(7) Uani 1 1 d . . .
C7 C 0.73217(15) 0.0071(2) 0.2789(3) 0.0303(8) Uani 1 1 d . . .
H7 H 0.7204 0.0421 0.2135 0.036 Uiso 1 1 calc R . .
C8 C 0.68326(15) -0.0353(3) 0.2886(3) 0.0304(8) Uani 1 1 d . . .
C9 C 0.70138(15) -0.0880(3) 0.3868(3) 0.0372(9) Uani 1 1 d . . .
H9 H 0.6692 -0.1168 0.3942 0.045 Uiso 1 1 calc R . .
C10 C 0.76697(16) -0.0977(3) 0.4731(3) 0.0393(9) Uani 1 1 d . . .
H10 H 0.7784 -0.1334 0.5379 0.047 Uiso 1 1 calc R . .
C11 C 0.81638(15) -0.0544(2) 0.4645(3) 0.0288(7) Uani 1 1 d . . .
C12 C 0.88708(15) -0.0564(3) 0.5666(3) 0.0284(7) Uani 1 1 d . . .
C13 C 0.61186(15) -0.0264(2) 0.1940(3) 0.0313(8) Uani 1 1 d . . .
C14 C 0.48047(18) 0.2116(3) 0.0410(3) 0.0467(10) Uani 1 1 d . . .
H14 H 0.5005 0.2380 0.0064 0.056 Uiso 1 1 calc R . .
C15 C 0.45063(19) 0.2645(3) 0.0821(3) 0.0510(11) Uani 1 1 d . . .
H15 H 0.4463 0.3335 0.0804 0.061 Uiso 1 1 calc R . .
C16 C 0.44409(17) 0.1068(3) 0.1098(3) 0.0431(9) Uani 1 1 d . . .
H16 H 0.4338 0.0476 0.1312 0.052 Uiso 1 1 calc R . .
C17 C 0.38920(19) 0.2225(4) 0.1728(3) 0.0581(12) Uani 1 1 d . . .
H17A H 0.4061 0.2833 0.2170 0.070 Uiso 1 1 calc R . .
H17B H 0.3939 0.1694 0.2232 0.070 Uiso 1 1 calc R . .
C18 C 0.31670(18) 0.2366(3) 0.0814(3) 0.0436(9) Uani 1 1 d . . .
C19 C 0.2802(2) 0.2978(5) 0.0999(4) 0.094(2) Uani 1 1 d . . .
H19 H 0.2998 0.3321 0.1683 0.113 Uiso 1 1 calc R . .
C20 C 0.2863(2) 0.1888(5) -0.0195(4) 0.101(2) Uani 1 1 d . . .
H20 H 0.3105 0.1461 -0.0351 0.121 Uiso 1 1 calc R . .
Cu1 Cu 1.0000 -0.14382(4) 0.7500 0.02169(16) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.0000 0.0000 0.03551(19) Uani 1 2 d S . .
N1 N 0.94299(12) 0.1156(2) 0.3111(2) 0.0259(6) Uani 1 1 d . . .
N2 N 0.47604(13) 0.1121(2) 0.0595(2) 0.0405(8) Uani 1 1 d . . .
N3 N 0.42823(14) 0.1983(3) 0.1261(3) 0.0448(8) Uani 1 1 d . . .
O1 O 0.91537(10) -0.14238(17) 0.59622(18) 0.0310(5) Uani 1 1 d . . .
O2 O 0.91250(11) 0.02217(18) 0.61597(19) 0.0379(6) Uani 1 1 d . . .
O3 O 0.56907(11) -0.0723(2) 0.1991(2) 0.0469(7) Uani 1 1 d . . .
O4 O 0.59715(10) 0.02806(18) 0.1089(2) 0.0354(6) Uani 1 1 d . . .
O2W O 0.8430(2) 0.7072(4) 0.4168(6) 0.155(3) Uani 1 1 d D . .
O1W O 1.0000 -0.3070(3) 0.7500 0.0841(18) Uani 1 2 d SD . .
H3W H 0.8686(16) 0.744(3) 0.413(4) 0.080 Uiso 1 1 d D . .
H1W H 1.018(2) -0.341(3) 0.726(4) 0.080 Uiso 1 1 d D . .
H4W H 0.8608(18) 0.664(3) 0.466(3) 0.080 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
C1 N1 1.336(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(5) . ?
C3 C6 1.494(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 C11 1.405(4) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(5) . ?
C8 C13 1.505(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.521(4) . ?
C12 O2 1.226(4) . ?
C12 O1 1.289(4) . ?
C13 O3 1.247(4) . ?
C13 O4 1.277(4) . ?
C14 C15 1.353(6) . ?
C14 N2 1.375(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.360(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.313(5) . ?
C16 N3 1.343(5) . ?
C16 H16 0.9300 . ?
C17 N3 1.460(5) . ?
C17 C18 1.520(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.338(6) . ?
C18 C20 1.353(6) . ?
C19 C20 1.385(6) 7 ?
C19 H19 0.9300 . ?
C20 C19 1.385(6) 7 ?
C20 H20 0.9300 . ?
Cu1 O1 2.010(2) 2_756 ?
Cu1 O1 2.010(2) . ?
Cu1 N1 2.034(3) 6_556 ?
Cu1 N1 2.034(3) 5_756 ?
Cu1 O1W 2.187(4) . ?
Cu2 N2 1.961(3) . ?
Cu2 N2 1.961(3) 5_655 ?
Cu2 O4 2.024(2) . ?
Cu2 O4 2.024(2) 5_655 ?
N1 Cu1 2.034(3) 5_756 ?
O2W H3W 0.8202(11) . ?
O2W H4W 0.8202(11) . ?
O1W H1W 0.8200(11) . ?

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 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C6 120.6(3) . . ?
C4 C3 C6 122.3(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C11 119.9(3) . . ?
C7 C6 C3 118.9(3) . . ?
C11 C6 C3 121.1(3) . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 C13 120.8(3) . . ?
C9 C8 C13 120.2(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C12 119.2(3) . . ?
C6 C11 C12 121.9(3) . . ?
O2 C12 O1 124.8(3) . . ?
O2 C12 C11 118.6(3) . . ?
O1 C12 C11 116.5(3) . . ?
O3 C13 O4 121.8(3) . . ?
O3 C13 C8 120.2(3) . . ?
O4 C13 C8 118.0(3) . . ?
C15 C14 N2 108.0(4) . . ?
C15 C14 H14 126.0 . . ?
N2 C14 H14 126.0 . . ?
C14 C15 N3 107.4(4) . . ?
C14 C15 H15 126.3 . . ?
N3 C15 H15 126.3 . . ?
N2 C16 N3 110.8(4) . . ?
N2 C16 H16 124.6 . . ?
N3 C16 H16 124.6 . . ?
N3 C17 C18 112.6(3) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C20 117.4(4) . . ?
C19 C18 C17 119.7(4) . . ?
C20 C18 C17 122.9(4) . . ?
C18 C19 C20 121.4(4) . 7 ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 7 . ?
C18 C20 C19 121.2(4) . 7 ?
C18 C20 H20 119.4 . . ?
C19 C20 H20 119.4 7 . ?
O1 Cu1 O1 178.91(13) 2_756 . ?
O1 Cu1 N1 94.12(10) 2_756 6_556 ?
O1 Cu1 N1 85.68(10) . 6_556 ?
O1 Cu1 N1 85.68(10) 2_756 5_756 ?
O1 Cu1 N1 94.12(10) . 5_756 ?
N1 Cu1 N1 158.54(15) 6_556 5_756 ?
O1 Cu1 O1W 90.55(7) 2_756 . ?
O1 Cu1 O1W 90.55(7) . . ?
N1 Cu1 O1W 100.73(8) 6_556 . ?
N1 Cu1 O1W 100.73(8) 5_756 . ?
N2 Cu2 N2 180.00(18) . 5_655 ?
N2 Cu2 O4 91.73(11) . . ?
N2 Cu2 O4 88.27(11) 5_655 . ?
N2 Cu2 O4 88.27(11) . 5_655 ?
N2 Cu2 O4 91.73(11) 5_655 5_655 ?
O4 Cu2 O4 180.00(9) . 5_655 ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Cu1 116.4(2) . 5_756 ?
C5 N1 Cu1 124.1(2) . 5_756 ?
C16 N2 C14 106.7(3) . . ?
C16 N2 Cu2 126.5(3) . . ?
C14 N2 Cu2 126.0(3) . . ?
C16 N3 C15 107.0(3) . . ?
C16 N3 C17 126.9(4) . . ?
C15 N3 C17 125.9(3) . . ?
C12 O1 Cu1 113.96(19) . . ?
C13 O4 Cu2 102.40(19) . . ?
H3W O2W H4W 114.5(2) . . ?
Cu1 O1W H1W 123(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.071
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 1031085'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56 Co2 N10 O11'
_chemical_formula_weight         1283.07

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   15.0742(11)
_cell_length_b                   19.7770(14)
_cell_length_c                   21.3225(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1130(10)
_cell_angle_gamma                90.00
_cell_volume                     6136.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    246
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.49
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15786
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5386
_reflns_number_gt                4086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0950P)²+23.5259P] 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         5386
_refine_ls_number_parameters     391
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.04288(3) 0.21530(2) 0.519815(19) 0.02668(12) Uani 1 1 d . . .
N1 N 0.06074(18) 0.24264(16) 0.92841(13) 0.0314(7) Uani 1 1 d . . .
N2 N 0.0575(2) 0.32010(16) 0.49607(14) 0.0392(8) Uani 1 1 d . . .
N3 N 0.0417(2) 0.41514(18) 0.44008(17) 0.0527(9) Uani 1 1 d . . .
N4 N 0.4792(3) 0.48270(17) 0.07477(16) 0.0498(9) Uani 1 1 d . . .
N5 N 0.5358(2) 0.38706(16) 0.05003(14) 0.0370(7) Uani 1 1 d . . .
O1 O 0.45272(17) 0.29161(14) 0.92778(12) 0.0429(7) Uani 1 1 d . . .
O2 O 0.32955(18) 0.35786(14) 0.91654(12) 0.0448(7) Uani 1 1 d . . .
O3 O 0.28080(16) 0.21648(14) 0.59467(11) 0.0387(6) Uani 1 1 d . . .
O4 O 0.14053(15) 0.23163(14) 0.60928(11) 0.0378(6) Uani 1 1 d . . .
O5 O 0.15402(16) 0.18832(14) 0.47838(12) 0.0355(6) Uani 1 1 d . . .
H5A H 0.199(3) 0.194(2) 0.511(2) 0.053 Uiso 1 1 d . . .
H5B H 0.167(3) 0.222(2) 0.454(2) 0.053 Uiso 1 1 d . . .
C1 C 0.0378(2) 0.27903(19) 0.87390(17) 0.0359(9) Uani 1 1 d . . .
H1 H -0.0201 0.2989 0.8623 0.043 Uiso 1 1 calc R . .
C2 C 0.0949(2) 0.28882(19) 0.83373(17) 0.0360(9) Uani 1 1 d . . .
H2 H 0.0746 0.3136 0.7956 0.043 Uiso 1 1 calc R . .
C3 C 0.1827(2) 0.26167(17) 0.85018(15) 0.0261(7) Uani 1 1 d . . .
C4 C 0.2077(2) 0.22472(18) 0.90771(16) 0.0332(8) Uani 1 1 d . . .
H4 H 0.2658 0.2053 0.9211 0.040 Uiso 1 1 calc R . .
C5 C 0.1461(2) 0.21702(19) 0.94467(16) 0.0338(9) Uani 1 1 d . . .
H5 H 0.1646 0.1926 0.9832 0.041 Uiso 1 1 calc R . .
C6 C 0.2446(2) 0.26699(17) 0.80659(15) 0.0265(7) Uani 1 1 d . . .
C7 C 0.2109(2) 0.24954(17) 0.74169(14) 0.0265(8) Uani 1 1 d . . .
H7 H 0.1492 0.2382 0.7263 0.032 Uiso 1 1 calc R . .
C8 C 0.2666(2) 0.24852(17) 0.69880(15) 0.0266(7) Uani 1 1 d . . .
C9 C 0.3594(2) 0.2651(2) 0.72295(16) 0.0344(9) Uani 1 1 d . . .
H9 H 0.3985 0.2634 0.6957 0.041 Uiso 1 1 calc R . .
C10 C 0.3931(2) 0.2839(2) 0.78659(17) 0.0364(9) Uani 1 1 d . . .
H10 H 0.4549 0.2950 0.8017 0.044 Uiso 1 1 calc R . .
C11 C 0.3373(2) 0.28682(17) 0.82922(15) 0.0272(8) Uani 1 1 d . . .
C12 C 0.3763(2) 0.31531(18) 0.89750(15) 0.0302(8) Uani 1 1 d . . .
C13 C 0.2269(2) 0.23109(17) 0.62858(15) 0.0262(7) Uani 1 1 d . . .
C14 C 0.1141(3) 0.3684(2) 0.5307(2) 0.0546(12) Uani 1 1 d . . .
H14 H 0.1532 0.3622 0.5720 0.066 Uiso 1 1 calc R . .
C15 C 0.1055(3) 0.4266(2) 0.4967(2) 0.0647(14) Uani 1 1 d . . .
H15 H 0.1371 0.4667 0.5097 0.078 Uiso 1 1 calc R . .
C16 C 0.0155(3) 0.3508(2) 0.44165(19) 0.0459(10) Uani 1 1 d . . .
H16 H -0.0278 0.3299 0.4080 0.055 Uiso 1 1 calc R . .
C17 C 0.0111(3) 0.4625(3) 0.3865(2) 0.0676(14) Uani 1 1 d . . .
H17A H 0.0008 0.5063 0.4038 0.081 Uiso 1 1 calc R . .
H17B H -0.0471 0.4469 0.3589 0.081 Uiso 1 1 calc R . .
C18 C 0.10718(18) 0.41517(12) 0.31444(14) 0.0744(15) Uani 1 1 d G . .
H18 H 0.0867 0.3721 0.3212 0.089 Uiso 1 1 calc R . .
C23 C 0.0803(2) 0.47057(15) 0.34516(16) 0.0593(12) Uani 1 1 d G . .
C22 C 0.1109(3) 0.53496(13) 0.33510(19) 0.134(2) Uani 1 1 d GU . .
H22 H 0.0929 0.5720 0.3557 0.161 Uiso 1 1 calc R . .
C21 C 0.1684(3) 0.54395(13) 0.2943(2) 0.139(2) Uani 1 1 d GU . .
H21 H 0.1889 0.5870 0.2876 0.167 Uiso 1 1 calc R . .
C20 C 0.1953(2) 0.48856(16) 0.26359(17) 0.0588(12) Uani 1 1 d G . .
C19 C 0.1647(2) 0.42417(13) 0.27365(15) 0.0653(13) Uani 1 1 d G . .
H19 H 0.1827 0.3871 0.2531 0.078 Uiso 1 1 calc R . .
C29 C 0.2933(2) 0.44388(11) 0.19280(14) 0.131(2) Uani 1 1 d GU . .
H29 H 0.2840 0.4002 0.2061 0.158 Uiso 1 1 calc R . .
C24 C 0.2549(2) 0.49865(13) 0.21702(15) 0.0557(12) Uani 1 1 d G . .
C25 C 0.2687(2) 0.56387(11) 0.19719(16) 0.0661(13) Uani 1 1 d G . .
H25 H 0.2430 0.6005 0.2134 0.079 Uiso 1 1 calc R . .
C26 C 0.3209(2) 0.57433(12) 0.15313(16) 0.0632(13) Uani 1 1 d G . .
H26 H 0.3302 0.6180 0.1399 0.076 Uiso 1 1 calc R . .
C27 C 0.3594(3) 0.51955(15) 0.12890(17) 0.0629(13) Uani 1 1 d G . .
C28 C 0.3456(2) 0.45433(13) 0.14873(16) 0.131(2) Uani 1 1 d GU . .
H28 H 0.3713 0.4177 0.1325 0.157 Uiso 1 1 calc R . .
C30 C 0.4114(4) 0.5356(2) 0.0771(2) 0.0673(13) Uani 1 1 d . . .
H30A H 0.3677 0.5392 0.0348 0.081 Uiso 1 1 calc R . .
H30B H 0.4425 0.5787 0.0870 0.081 Uiso 1 1 calc R . .
C31 C 0.5673(4) 0.4794(2) 0.1112(2) 0.0746(17) Uani 1 1 d . . .
H31 H 0.5978 0.5115 0.1410 0.090 Uiso 1 1 calc R . .
C32 C 0.6023(3) 0.4208(2) 0.0960(2) 0.0664(15) Uani 1 1 d . . .
H32 H 0.6620 0.4055 0.1137 0.080 Uiso 1 1 calc R . .
C33 C 0.4642(3) 0.42722(19) 0.03832(18) 0.0385(9) Uani 1 1 d . . .
H33 H 0.4090 0.4179 0.0079 0.046 Uiso 1 1 calc R . .
O1W O 0.1830(9) 0.5968(7) 0.4769(6) 0.165(5) Uani 0.50 1 d PG . .
H1WA H 0.1961 0.6317 0.4579 0.248 Uiso 0.50 1 d PG . .
H1WB H 0.2099 0.5626 0.4662 0.248 Uiso 0.50 1 d PG . .


_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 2.080(2) 8_455 ?
Co1 O4 2.109(2) . ?
Co1 N5 2.135(3) 8_456 ?
Co1 O5 2.155(2) . ?
Co1 N2 2.158(3) . ?
Co1 N1 2.202(3) 2_556 ?
N1 C1 1.334(4) . ?
N1 C5 1.341(4) . ?
N1 Co1 2.202(3) 2_556 ?
N2 C16 1.316(5) . ?
N2 C14 1.364(5) . ?
N3 C16 1.336(5) . ?
N3 C15 1.352(6) . ?
N3 C17 1.456(6) . ?
N4 C33 1.330(5) . ?
N4 C31 1.354(6) . ?
N4 C30 1.472(6) . ?
N5 C33 1.311(5) . ?
N5 C32 1.377(5) . ?
N5 Co1 2.135(3) 8 ?
O1 C12 1.255(4) . ?
O1 Co1 2.080(2) 8_556 ?
O2 C12 1.233(4) . ?
O3 C13 1.254(4) . ?
O4 C13 1.259(4) . ?
O5 H5A 0.84(4) . ?
O5 H5B 0.91(4) . ?
C1 C2 1.378(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(5) . ?
C3 C6 1.482(4) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 C11 1.410(4) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(4) . ?
C8 C13 1.500(4) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.528(4) . ?
C14 C15 1.348(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C23 1.540(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C22 H22 0.9300 . ?
C21 C20 1.3900 . ?
C21 H21 0.9300 . ?
C20 C19 1.3900 . ?
C20 C24 1.516(3) . ?
C19 H19 0.9300 . ?
C29 C24 1.3900 . ?
C29 C28 1.3900 . ?
C29 H29 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 C30 1.545(5) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.349(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8498 . ?

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 O4 173.71(11) 8_455 . ?
O1 Co1 N5 98.66(11) 8_455 8_456 ?
O4 Co1 N5 87.15(11) . 8_456 ?
O1 Co1 O5 89.05(10) 8_455 . ?
O4 Co1 O5 88.57(9) . . ?
N5 Co1 O5 89.68(11) 8_456 . ?
O1 Co1 N2 85.60(11) 8_455 . ?
O4 Co1 N2 88.58(11) . . ?
N5 Co1 N2 175.73(11) 8_456 . ?
O5 Co1 N2 90.22(11) . . ?
O1 Co1 N1 96.59(10) 8_455 2_556 ?
O4 Co1 N1 85.87(9) . 2_556 ?
N5 Co1 N1 89.07(12) 8_456 2_556 ?
O5 Co1 N1 174.35(9) . 2_556 ?
N2 Co1 N1 90.62(12) . 2_556 ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Co1 120.8(2) . 2_556 ?
C5 N1 Co1 122.4(2) . 2_556 ?
C16 N2 C14 104.1(3) . . ?
C16 N2 Co1 126.4(3) . . ?
C14 N2 Co1 129.3(3) . . ?
C16 N3 C15 106.5(4) . . ?
C16 N3 C17 126.6(4) . . ?
C15 N3 C17 126.8(4) . . ?
C33 N4 C31 106.8(4) . . ?
C33 N4 C30 126.3(4) . . ?
C31 N4 C30 126.9(4) . . ?
C33 N5 C32 104.6(3) . . ?
C33 N5 Co1 128.3(2) . 8 ?
C32 N5 Co1 126.1(3) . 8 ?
C12 O1 Co1 142.8(2) . 8_556 ?
C13 O4 Co1 135.5(2) . . ?
Co1 O5 H5A 100(3) . . ?
Co1 O5 H5B 111(3) . . ?
H5A O5 H5B 98(4) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C6 122.0(3) . . ?
C4 C3 C6 121.3(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C11 118.9(3) . . ?
C7 C6 C3 118.7(3) . . ?
C11 C6 C3 122.3(3) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 C13 120.5(3) . . ?
C9 C8 C13 121.4(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C12 119.4(3) . . ?
C6 C11 C12 122.0(3) . . ?
O2 C12 O1 127.8(3) . . ?
O2 C12 C11 117.0(3) . . ?
O1 C12 C11 115.2(3) . . ?
O3 C13 O4 125.7(3) . . ?
O3 C13 C8 118.6(3) . . ?
O4 C13 C8 115.7(3) . . ?
C15 C14 N2 110.3(4) . . ?
C15 C14 H14 124.8 . . ?
N2 C14 H14 124.8 . . ?
C14 C15 N3 106.5(4) . . ?
C14 C15 H15 126.7 . . ?
N3 C15 H15 126.7 . . ?
N2 C16 N3 112.5(4) . . ?
N2 C16 H16 123.7 . . ?
N3 C16 H16 123.7 . . ?
N3 C17 C23 113.1(4) . . ?
N3 C17 H17A 109.0 . . ?
C23 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C23 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C23 C18 C19 120.0 . . ?
C23 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C23 C22 120.0 . . ?
C18 C23 C17 120.8(3) . . ?
C22 C23 C17 119.0(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C24 120.0(2) . . ?
C19 C20 C24 119.9(2) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C24 C29 C28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C24 C25 120.0 . . ?
C29 C24 C20 121.09(19) . . ?
C25 C24 C20 118.88(19) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 123.5(2) . . ?
C26 C27 C30 116.4(2) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C30 C27 111.4(3) . . ?
N4 C30 H30A 109.4 . . ?
C27 C30 H30A 109.4 . . ?
N4 C30 H30B 109.4 . . ?
C27 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 N4 106.8(4) . . ?
C32 C31 H31 126.6 . . ?
N4 C31 H31 126.6 . . ?
C31 C32 N5 109.3(4) . . ?
C31 C32 H32 125.4 . . ?
N5 C32 H32 125.4 . . ?
N5 C33 N4 112.5(3) . . ?
N5 C33 H33 123.8 . . ?
N4 C33 H33 123.8 . . ?
H1WA O1W H1WB 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.082
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 1031086'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Cd N3 O6'
_chemical_formula_weight         508.77

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   11.979(2)
_cell_length_b                   18.789(4)
_cell_length_c                   18.662(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.494(2)
_cell_angle_gamma                90.00
_cell_volume                     4173.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8747
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10389
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3680
_reflns_number_gt                3414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0840P)²+13.7127P] 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         3680
_refine_ls_number_parameters     288
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6242(4) 0.1270(2) 0.4317(2) 0.0414(10) Uani 1 1 d . . .
H1 H 0.6981 0.1355 0.4233 0.050 Uiso 1 1 calc R . .
C2 C 0.5415(4) 0.1330(3) 0.3748(2) 0.0416(9) Uani 1 1 d . . .
H2 H 0.5600 0.1455 0.3293 0.050 Uiso 1 1 calc R . .
C3 C 0.4306(3) 0.12032(17) 0.3852(2) 0.0286(8) Uani 1 1 d . . .
C4 C 0.4091(3) 0.1010(2) 0.4547(2) 0.0330(8) Uani 1 1 d . . .
H4 H 0.3362 0.0915 0.4644 0.040 Uiso 1 1 calc R . .
C5 C 0.4974(3) 0.0964(2) 0.5084(2) 0.0356(8) Uani 1 1 d . . .
H5 H 0.4820 0.0834 0.5543 0.043 Uiso 1 1 calc R . .
C6 C 0.3412(3) 0.13040(19) 0.32466(19) 0.0284(7) Uani 1 1 d . . .
C7 C 0.3398(3) 0.19322(19) 0.28454(19) 0.0303(7) Uani 1 1 d . . .
H7 H 0.3938 0.2279 0.2973 0.036 Uiso 1 1 calc R . .
C8 C 0.2598(3) 0.2048(2) 0.22624(19) 0.0325(8) Uani 1 1 d . . .
C9 C 0.1780(3) 0.1536(2) 0.2077(2) 0.0388(9) Uani 1 1 d . . .
H9 H 0.1241 0.1608 0.1684 0.047 Uiso 1 1 calc R . .
C10 C 0.1770(3) 0.0920(2) 0.2479(2) 0.0387(9) Uani 1 1 d . . .
H10 H 0.1209 0.0583 0.2362 0.046 Uiso 1 1 calc R . .
C11 C 0.2583(3) 0.07942(19) 0.30532(19) 0.0306(7) Uani 1 1 d . . .
C12 C 0.2580(3) 0.00833(19) 0.34251(18) 0.0312(8) Uani 1 1 d . . .
C13 C 0.2633(3) 0.2701(2) 0.1808(2) 0.0357(8) Uani 1 1 d . . .
C14 C 0.4663(3) 0.3169(2) 0.0318(2) 0.0391(9) Uani 1 1 d . . .
H14 H 0.4614 0.2772 0.0610 0.047 Uiso 1 1 calc R . .
C15 C 0.5292(4) 0.3925(2) -0.0422(3) 0.0423(10) Uani 1 1 d . . .
H15 H 0.5734 0.4151 -0.0732 0.051 Uiso 1 1 calc R . .
C16 C 0.4294(3) 0.4146(2) -0.0235(2) 0.0398(9) Uani 1 1 d . . .
H16 H 0.3927 0.4562 -0.0397 0.048 Uiso 1 1 calc R . .
C17 C 0.6534(3) 0.2882(2) -0.0046(2) 0.0359(8) Uani 1 1 d . . .
C18 C 0.6731(3) 0.2478(2) -0.0644(2) 0.0382(8) Uani 1 1 d . . .
C19 C 0.7264(3) 0.2904(2) 0.0578(2) 0.0384(9) Uani 1 1 d . . .
H19 H 0.7084 0.3179 0.0963 0.046 Uiso 1 1 calc R . .
C20 C 0.5923(4) 0.2440(3) -0.1315(3) 0.0525(11) Uani 1 1 d . . .
H20A H 0.5183 0.2341 -0.1189 0.079 Uiso 1 1 calc R . .
H20B H 0.6149 0.2068 -0.1620 0.079 Uiso 1 1 calc R . .
H20C H 0.5918 0.2886 -0.1565 0.079 Uiso 1 1 calc R . .
Cd1 Cd 0.24791(2) 0.382910(13) 0.089830(13) 0.02718(14) Uani 1 1 d . . .
N1 N 0.6046(3) 0.10961(16) 0.49813(17) 0.0319(7) Uani 1 1 d . . .
N2 N 0.5519(3) 0.32968(17) -0.00611(19) 0.0364(7) Uani 1 1 d . . .
N3 N 0.3900(3) 0.36683(18) 0.02291(18) 0.0349(7) Uani 1 1 d . . .
O1 O 0.3412(2) -0.03127(15) 0.34348(16) 0.0435(7) Uani 1 1 d . . .
O2 O 0.1733(3) -0.00902(16) 0.37063(19) 0.0533(8) Uani 1 1 d . . .
O3 O 0.3363(3) 0.31684(18) 0.19709(19) 0.0599(9) Uani 1 1 d . . .
O4 O 0.1947(3) 0.27532(18) 0.12561(17) 0.0545(8) Uani 1 1 d . . .
O1W O 0.7702(12) 0.4660(5) 0.1075(7) 0.164(3) Uani 1 1 d D . .
O2W O 0.4139(6) 0.4097(6) 0.3193(4) 0.135(2) Uani 1 1 d D . .
H3W H 0.457(5) 0.4405(17) 0.338(4) 0.12(3) Uiso 1 1 d D . .
H1W H 0.819(3) 0.463(7) 0.143(3) 0.29(6) Uiso 1 1 d D . .
H4W H 0.439(5) 0.3689(10) 0.323(3) 0.06(2) Uiso 1 1 d D . .
H2W H 0.7053(16) 0.464(5) 0.117(3) 0.10(4) 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
C1 N1 1.329(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(5) . ?
C3 C6 1.478(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(5) . ?
C5 H5 0.9300 . ?
C6 C11 1.397(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(6) . ?
C8 C13 1.494(5) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.505(5) . ?
C12 O1 1.242(4) . ?
C12 O2 1.238(5) . ?
C12 Cd1 2.678(4) 4_545 ?
C13 O4 1.246(5) . ?
C13 O3 1.253(5) . ?
C13 Cd1 2.709(4) . ?
C14 N3 1.307(5) . ?
C14 N2 1.331(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.350(6) . ?
C15 N2 1.371(5) . ?
C15 H15 0.9300 . ?
C16 N3 1.367(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.376(6) . ?
C17 C18 1.392(6) . ?
C17 N2 1.441(5) . ?
C18 C19 1.395(5) 7_655 ?
C18 C20 1.494(6) . ?
C19 C18 1.395(5) 7_655 ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cd1 N3 2.243(3) . ?
Cd1 O4 2.244(3) . ?
Cd1 N1 2.288(3) 8_455 ?
Cd1 O2 2.324(3) 4 ?
Cd1 O1 2.364(3) 4 ?
Cd1 O3 2.488(3) . ?
Cd1 C12 2.678(4) 4 ?
N1 Cd1 2.288(3) 8_556 ?
O1 Cd1 2.364(3) 4_545 ?
O2 Cd1 2.324(3) 4_545 ?
O1W H1W 0.83(3) . ?
O1W H2W 0.820(3) . ?
O2W H3W 0.825(7) . ?
O2W H4W 0.821(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 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.0(4) . . ?
C2 C3 C6 119.7(3) . . ?
C4 C3 C6 123.3(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C11 C6 C7 118.4(3) . . ?
C11 C6 C3 122.8(3) . . ?
C7 C6 C3 118.8(3) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 C13 121.0(4) . . ?
C9 C8 C13 119.4(3) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 120.0(3) . . ?
C10 C11 C12 118.0(3) . . ?
C6 C11 C12 121.9(3) . . ?
O1 C12 O2 122.1(3) . . ?
O1 C12 C11 119.6(3) . . ?
O2 C12 C11 118.3(3) . . ?
O1 C12 Cd1 61.97(19) . 4_545 ?
O2 C12 Cd1 60.1(2) . 4_545 ?
C11 C12 Cd1 178.4(3) . 4_545 ?
O4 C13 O3 121.5(4) . . ?
O4 C13 C8 118.4(4) . . ?
O3 C13 C8 120.1(4) . . ?
O4 C13 Cd1 55.2(2) . . ?
O3 C13 Cd1 66.4(2) . . ?
C8 C13 Cd1 173.5(3) . . ?
N3 C14 N2 111.9(3) . . ?
N3 C14 H14 124.0 . . ?
N2 C14 H14 124.0 . . ?
C16 C15 N2 105.6(4) . . ?
C16 C15 H15 127.2 . . ?
N2 C15 H15 127.2 . . ?
C15 C16 N3 110.0(3) . . ?
C15 C16 H16 125.0 . . ?
N3 C16 H16 125.0 . . ?
C19 C17 C18 123.1(3) . . ?
C19 C17 N2 117.0(4) . . ?
C18 C17 N2 119.9(4) . . ?
C17 C18 C19 115.7(4) . 7_655 ?
C17 C18 C20 123.0(4) . . ?
C19 C18 C20 121.3(4) 7_655 . ?
C17 C19 C18 121.3(4) . 7_655 ?
C17 C19 H19 119.4 . . ?
C18 C19 H19 119.4 7_655 . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 Cd1 O4 107.65(13) . . ?
N3 Cd1 N1 98.30(12) . 8_455 ?
O4 Cd1 N1 93.65(11) . 8_455 ?
N3 Cd1 O2 89.31(11) . 4 ?
O4 Cd1 O2 144.24(12) . 4 ?
N1 Cd1 O2 115.30(12) 8_455 4 ?
N3 Cd1 O1 143.27(11) . 4 ?
O4 Cd1 O1 107.31(12) . 4 ?
N1 Cd1 O1 90.37(11) 8_455 4 ?
O2 Cd1 O1 55.13(10) 4 4 ?
N3 Cd1 O3 95.76(13) . . ?
O4 Cd1 O3 54.57(11) . . ?
N1 Cd1 O3 147.96(11) 8_455 . ?
O2 Cd1 O3 93.44(12) 4 . ?
O1 Cd1 O3 95.34(12) 4 . ?
N3 Cd1 C12 116.32(12) . 4 ?
O4 Cd1 C12 128.97(12) . 4 ?
N1 Cd1 C12 103.94(11) 8_455 4 ?
O2 Cd1 C12 27.50(10) 4 4 ?
O1 Cd1 C12 27.63(10) 4 4 ?
O3 Cd1 C12 95.24(11) . 4 ?
N3 Cd1 C13 103.97(12) . . ?
O4 Cd1 C13 27.11(12) . . ?
N1 Cd1 C13 120.58(12) 8_455 . ?
O2 Cd1 C13 119.25(13) 4 . ?
O1 Cd1 C13 101.93(11) 4 . ?
O3 Cd1 C13 27.48(12) . . ?
C12 Cd1 C13 113.38(11) 4 . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Cd1 119.1(3) . 8_556 ?
C5 N1 Cd1 123.6(3) . 8_556 ?
C14 N2 C15 107.1(3) . . ?
C14 N2 C17 126.2(3) . . ?
C15 N2 C17 126.5(3) . . ?
C14 N3 C16 105.4(3) . . ?
C14 N3 Cd1 126.2(3) . . ?
C16 N3 Cd1 127.0(3) . . ?
C12 O1 Cd1 90.4(2) . 4_545 ?
C12 O2 Cd1 92.4(2) . 4_545 ?
C13 O3 Cd1 86.1(2) . . ?
C13 O4 Cd1 97.7(3) . . ?
H1W O1W H2W 114.3(16) . . ?
H3W O2W H4W 114.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098
