# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1568819'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 N6 O9 Pb2'
_chemical_formula_weight         1211.20

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.7153(5)
_cell_length_b                   7.8003(3)
_cell_length_c                   23.8533(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4710(10)
_cell_angle_gamma                90.00
_cell_volume                     2165.90(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    7.825
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.4536
_exptl_absorpt_correction_T_max  0.5733
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            27210
_diffrn_reflns_av_R_equivalents  0.3666
_diffrn_reflns_av_sigmaI/netI    0.1343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3812
_reflns_number_gt                3301
_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)+(0.1200P)²+10.8788P] 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         3812
_refine_ls_number_parameters     285
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          2.141
_refine_ls_shift/su_mean         0.057

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 0.4452(10) 0.8230(17) 0.3209(4) 0.047(3) Uani 1 1 d . . .
H1 H 0.4723 0.8858 0.2920 0.056 Uiso 1 1 calc R . .
C2 C 0.5125(10) 0.7583(18) 0.3665(5) 0.048(3) Uani 1 1 d . . .
H2 H 0.5916 0.7698 0.3745 0.058 Uiso 1 1 calc R . .
C3 C 0.3301(9) 0.6902(14) 0.3718(4) 0.038(2) Uani 1 1 d . . .
H3 H 0.2641 0.6461 0.3846 0.045 Uiso 1 1 calc R . .
C4 C 0.4685(10) 0.5836(14) 0.4497(4) 0.035(2) Uani 1 1 d . . .
C5 C 0.5694(9) 0.4891(16) 0.4572(4) 0.041(2) Uani 1 1 d . . .
H5 H 0.6163 0.4803 0.4283 0.049 Uiso 1 1 calc R . .
C6 C 0.4012(11) 0.5915(16) 0.4917(5) 0.046(3) Uani 1 1 d . . .
H6 H 0.3329 0.6531 0.4862 0.056 Uiso 1 1 calc R . .
C7 C 0.0032(11) 0.6685(17) 0.2944(5) 0.049(3) Uani 1 1 d . . .
C8 C -0.0797(10) 0.5274(15) 0.3079(4) 0.042(3) Uani 1 1 d . . .
C9 C -0.0386(10) 0.3624(17) 0.3151(5) 0.044(3) Uani 1 1 d . . .
H9 H 0.0386 0.3389 0.3130 0.053 Uiso 1 1 calc R . .
C10 C -0.1135(10) 0.2320(18) 0.3257(5) 0.046(3) Uani 1 1 d . . .
H10 H -0.0860 0.1204 0.3301 0.056 Uiso 1 1 calc R . .
C11 C -0.2278(10) 0.2641(19) 0.3298(5) 0.048(3) Uani 1 1 d . . .
C12 C -0.2648(10) 0.433(2) 0.3212(5) 0.051(3) Uani 1 1 d . . .
H12 H -0.3420 0.4570 0.3229 0.061 Uiso 1 1 calc R . .
C13 C -0.1925(10) 0.5653(19) 0.3101(6) 0.051(3) Uani 1 1 d . . .
H13 H -0.2200 0.6765 0.3043 0.061 Uiso 1 1 calc R . .
C14 C 0.1879(9) 0.7170(14) 0.1507(4) 0.037(2) Uani 1 1 d . . .
C15 C 0.2132(10) 0.6429(17) 0.0964(5) 0.042(3) Uani 1 1 d . . .
C16 C 0.3234(11) 0.579(2) 0.0904(6) 0.059(4) Uani 1 1 d . . .
H16 H 0.3810 0.5798 0.1206 0.071 Uiso 1 1 calc R . .
C17 C 0.3446(11) 0.513(3) 0.0370(6) 0.070(5) Uani 1 1 d . . .
H17 H 0.4171 0.4696 0.0325 0.084 Uiso 1 1 calc R . .
C18 C 0.2613(10) 0.511(2) -0.0078(5) 0.052(3) Uani 1 1 d . . .
C19 C 0.1512(11) 0.5655(18) -0.0004(5) 0.053(3) Uani 1 1 d . . .
H19 H 0.0926 0.5589 -0.0300 0.064 Uiso 1 1 calc R . .
C20 C 0.1282(11) 0.6314(17) 0.0527(5) 0.050(3) Uani 1 1 d . . .
H20 H 0.0543 0.6671 0.0577 0.059 Uiso 1 1 calc R . .
C21 C 0.2864(9) 0.455(3) -0.0657(6) 0.072(4) Uani 1 1 d D . .
H21A H 0.3121 0.5532 -0.0860 0.087 Uiso 1 1 calc R . .
H21B H 0.3476 0.3709 -0.0622 0.087 Uiso 1 1 calc R . .
C22 C 0.1919(13) 0.3705(19) -0.1548(6) 0.056(3) Uani 1 1 d . . .
H22A H 0.2155 0.4801 -0.1688 0.067 Uiso 1 1 calc R . .
H22B H 0.1156 0.3456 -0.1731 0.067 Uiso 1 1 calc R . .
N1 N 0.1869(8) 0.3838(14) -0.0965(5) 0.053(3) Uani 1 1 d D . .
H1A H 0.1282 0.3511 -0.0807 0.064 Uiso 1 1 calc R . .
N2 N 0.3331(9) 0.7825(12) 0.3236(4) 0.044(2) Uani 1 1 d . . .
N3 N 0.4392(8) 0.6720(13) 0.3984(4) 0.038(2) Uani 1 1 d . . .
O1 O 0.0930(7) 0.7875(12) 0.1545(3) 0.053(2) Uani 1 1 d . . .
O2 O 0.2673(6) 0.7159(13) 0.1920(3) 0.051(2) Uani 1 1 d . . .
O3 O 0.5000 0.0000 0.0000 0.124(9) Uani 1 2 d SD . .
O4 O 0.1009(8) 0.6264(11) 0.2818(4) 0.051(2) Uani 1 1 d . . .
O5 O -0.0251(11) 0.8199(15) 0.2969(7) 0.097(4) Uani 1 1 d . . .
Pb1 Pb 0.17136(3) 0.89207(5) 0.254947(15) 0.0377(3) Uani 1 1 d . . .
H2W H 0.457(3) 0.02(3) 0.024(3) 0.25(10) Uiso 1 1 d D . .
H1W H 0.5687(16) 0.01(5) 0.011(5) 0.42(12) 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 N2 1.360(15) . ?
C1 C2 1.367(17) . ?
C1 H1 0.9300 . ?
C2 N3 1.384(14) . ?
C2 H2 0.9300 . ?
C3 N2 1.359(14) . ?
C3 N3 1.368(14) . ?
C3 H3 0.9300 . ?
C4 C6 1.345(16) . ?
C4 C5 1.387(16) . ?
C4 N3 1.413(14) . ?
C5 C6 1.380(16) 3_666 ?
C5 H5 0.9300 . ?
C6 C5 1.380(16) 3_666 ?
C6 H6 0.9300 . ?
C7 O5 1.230(18) . ?
C7 O4 1.259(16) . ?
C7 C8 1.525(17) . ?
C7 Pb1 2.868(13) . ?
C8 C13 1.361(17) . ?
C8 C9 1.378(17) . ?
C9 C10 1.385(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(2) . ?
C11 C22 1.484(18) 4_566 ?
C12 C13 1.38(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O1 1.253(13) . ?
C14 O2 1.276(13) . ?
C14 C15 1.479(16) . ?
C14 Pb1 2.862(11) . ?
C15 C20 1.361(18) . ?
C15 C16 1.406(19) . ?
C16 C17 1.422(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(18) . ?
C18 C21 1.507(17) . ?
C19 C20 1.420(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N1 1.4208(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N1 1.400(17) . ?
C22 C11 1.484(18) 4_665 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N1 H1A 0.8600 . ?
N2 Pb1 2.511(9) . ?
O1 Pb1 2.599(7) . ?
O2 Pb1 2.404(9) . ?
O3 H2W 0.818(5) . ?
O3 H1W 0.820(12) . ?
O4 Pb1 2.346(8) . ?
O5 Pb1 2.671(12) . ?

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
N2 C1 C2 110.4(9) . . ?
N2 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C1 C2 N3 106.2(10) . . ?
C1 C2 H2 126.9 . . ?
N3 C2 H2 126.9 . . ?
N2 C3 N3 109.6(9) . . ?
N2 C3 H3 125.2 . . ?
N3 C3 H3 125.2 . . ?
C6 C4 C5 119.4(10) . . ?
C6 C4 N3 121.1(10) . . ?
C5 C4 N3 119.5(9) . . ?
C6 C5 C4 118.7(10) 3_666 . ?
C6 C5 H5 120.7 3_666 . ?
C4 C5 H5 120.7 . . ?
C4 C6 C5 121.9(11) . 3_666 ?
C4 C6 H6 119.0 . . ?
C5 C6 H6 119.1 3_666 . ?
O5 C7 O4 121.3(13) . . ?
O5 C7 C8 120.1(12) . . ?
O4 C7 C8 118.6(12) . . ?
O5 C7 Pb1 68.3(8) . . ?
O4 C7 Pb1 53.4(6) . . ?
C8 C7 Pb1 169.9(9) . . ?
C13 C8 C9 121.6(11) . . ?
C13 C8 C7 119.7(12) . . ?
C9 C8 C7 118.6(11) . . ?
C8 C9 C10 119.3(11) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 121.4(13) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 116.8(12) . . ?
C10 C11 C22 122.6(13) . 4_566 ?
C12 C11 C22 120.6(12) . 4_566 ?
C13 C12 C11 123.2(11) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C8 C13 C12 117.6(13) . . ?
C8 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
O1 C14 O2 121.5(10) . . ?
O1 C14 C15 120.1(10) . . ?
O2 C14 C15 118.3(10) . . ?
O1 C14 Pb1 65.2(6) . . ?
O2 C14 Pb1 56.4(6) . . ?
C15 C14 Pb1 170.9(7) . . ?
C20 C15 C16 120.0(12) . . ?
C20 C15 C14 119.6(11) . . ?
C16 C15 C14 120.3(11) . . ?
C15 C16 C17 118.4(12) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 121.6(12) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.3(11) . . ?
C17 C18 C21 121.7(11) . . ?
C19 C18 C21 119.1(11) . . ?
C18 C19 C20 119.8(11) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.7(12) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.6 . . ?
N1 C21 C18 110.7(10) . . ?
N1 C21 H21A 109.5 . . ?
C18 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C18 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N1 C22 C11 113.4(11) . 4_665 ?
N1 C22 H22A 108.8 . . ?
C11 C22 H22A 108.9 4_665 . ?
N1 C22 H22B 108.9 . . ?
C11 C22 H22B 109.0 4_665 . ?
H22A C22 H22B 107.7 . . ?
C22 N1 C21 114.7(11) . . ?
C22 N1 H1A 122.6 . . ?
C21 N1 H1A 122.7 . . ?
C1 N2 C3 106.3(9) . . ?
C1 N2 Pb1 123.4(7) . . ?
C3 N2 Pb1 129.9(8) . . ?
C3 N3 C2 107.4(9) . . ?
C3 N3 C4 125.2(9) . . ?
C2 N3 C4 127.4(9) . . ?
C14 O1 Pb1 88.8(6) . . ?
C14 O2 Pb1 97.3(7) . . ?
H2W O3 H1W 114.8(15) . . ?
C7 O4 Pb1 101.1(8) . . ?
C7 O5 Pb1 86.3(9) . . ?
O4 Pb1 O2 82.5(3) . . ?
O4 Pb1 N2 77.5(3) . . ?
O2 Pb1 N2 80.9(3) . . ?
O4 Pb1 O1 82.9(3) . . ?
O2 Pb1 O1 52.2(2) . . ?
N2 Pb1 O1 131.1(3) . . ?
O4 Pb1 O5 50.7(3) . . ?
O2 Pb1 O5 126.6(4) . . ?
N2 Pb1 O5 107.6(4) . . ?
O1 Pb1 O5 92.8(4) . . ?
O4 Pb1 C14 82.9(3) . . ?
O2 Pb1 C14 26.2(3) . . ?
N2 Pb1 C14 106.5(3) . . ?
O1 Pb1 C14 26.0(3) . . ?
O5 Pb1 C14 111.7(4) . . ?
O4 Pb1 C7 25.5(4) . . ?
O2 Pb1 C7 104.1(4) . . ?
N2 Pb1 C7 94.3(3) . . ?
O1 Pb1 C7 85.9(3) . . ?
O5 Pb1 C7 25.3(4) . . ?
C14 Pb1 C7 96.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.542
_refine_diff_density_min         -3.384
_refine_diff_density_rms         0.323
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1568820'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H58 N10 O10 Zn2'
_chemical_formula_weight         1209.90

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

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

_cell_length_a                   19.4892(11)
_cell_length_b                   16.7208(10)
_cell_length_c                   19.5898(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.8270(10)
_cell_angle_gamma                90.00
_cell_volume                     5538.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5647
_cell_measurement_theta_min      2.973
_cell_measurement_theta_max      27.685

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31954
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9610
_reflns_number_gt                6863
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0352P)²+46.7133P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         9610
_refine_ls_number_parameters     721
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.114
_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 -0.43783(6) -1.18579(6) -0.09428(6) 0.0406(3) Uani 1 1 d . . .
Zn2 Zn -0.34349(6) -0.43585(6) -0.40573(6) 0.0404(3) Uani 1 1 d . . .
N6 N -0.3789(4) -0.9490(4) -0.4744(4) 0.0370(18) Uani 1 1 d . . .
H6 H -0.3979 -0.9205 -0.4511 0.044 Uiso 1 1 calc RD . .
N1 N -0.4038(4) -1.6993(4) -0.0253(4) 0.0380(19) Uani 1 1 d . . .
H1 H -0.4458 -1.6706 -0.0492 0.046 Uiso 1 1 calc RD . .
O4 O -0.7297(4) -1.9345(5) -0.3248(4) 0.0546(16) Uani 1 1 d . . .
N7 N -0.4180(4) -0.4415(5) -0.3632(4) 0.0394(17) Uani 1 1 d . . .
O1 O -0.4168(4) -1.2939(4) -0.0522(4) 0.0472(16) Uani 1 1 d . . .
O8 O -0.3636(4) -0.5443(4) -0.4481(4) 0.0473(16) Uani 1 1 d . . .
N2 N -0.5546(4) -1.1914(5) -0.1367(4) 0.0419(17) Uani 1 1 d . . .
O5 O -0.4044(4) -1.1846(5) -0.1750(4) 0.0580(17) Uani 1 1 d . . .
C5 C -0.3358(5) -1.5759(5) 0.0267(5) 0.039(2) Uani 1 1 d . . .
N3 N -0.6834(4) -1.1708(5) -0.2087(4) 0.046(2) Uani 1 1 d . . .
C40 C -0.3629(5) -0.8252(5) -0.5275(5) 0.038(2) Uani 1 1 d . . .
C44 C -0.3937(5) -0.7024(6) -0.4832(5) 0.042(2) Uani 1 1 d . . .
H44 H -0.4182 -0.6763 -0.4591 0.050 Uiso 1 1 calc R . .
C43 C -0.3504(5) -0.6590(6) -0.5085(5) 0.040(2) Uani 1 1 d . . .
C2 C -0.3419(5) -1.4097(6) 0.0090(5) 0.042(2) Uani 1 1 d . . .
C3 C -0.4102(6) -1.4525(6) -0.0167(5) 0.041(2) Uani 1 1 d . . .
H3 H -0.4588 -1.4265 -0.0423 0.049 Uiso 1 1 calc R . .
N9 N -0.6112(7) -0.2915(6) -0.4073(5) 0.074(3) Uani 1 1 d . . .
O3 O -0.7744(4) -1.8212(5) -0.3039(5) 0.068(2) Uani 1 1 d . . .
O6 O -0.4703(5) -1.0722(5) -0.1964(5) 0.069(2) Uani 1 1 d . . .
N8 N -0.4746(4) -0.4207(5) -0.2917(4) 0.046(2) Uani 1 1 d . . .
C13 C -0.6374(6) -1.8470(6) -0.2241(6) 0.046(2) Uani 1 1 d . . .
C4 C -0.4076(6) -1.5293(7) -0.0057(6) 0.055(3) Uani 1 1 d . . .
H4 H -0.4547 -1.5557 -0.0194 0.065 Uiso 1 1 calc RD . .
N5 N -0.6153(5) -1.1038(5) 0.0116(5) 0.046(2) Uani 1 1 d . . .
C46 C -0.3369(6) -0.5726(6) -0.4908(6) 0.040(2) Uani 1 1 d . . .
C32 C -0.4125(6) -1.0978(6) -0.2754(6) 0.045(2) Uani 1 1 d . . .
C45 C -0.4008(6) -0.7810(6) -0.4931(6) 0.052(3) Uani 1 1 d . . .
H45 H -0.4318 -0.8085 -0.4770 0.063 Uiso 1 1 calc RD . .
C39 C -0.3631(7) -0.9158(6) -0.5313(7) 0.054(3) Uani 1 1 d . . .
H39A H -0.4031 -0.9333 -0.5833 0.065 Uiso 1 1 calc R . .
H39B H -0.3121 -0.9345 -0.5222 0.065 Uiso 1 1 calc R . .
N4 N -0.7039(7) -1.0404(6) -0.0937(5) 0.074(3) Uani 1 1 d . . .
C8 C -0.3312(6) -1.6660(5) 0.0316(6) 0.051(3) Uani 1 1 d . . .
H8A H -0.2891 -1.6846 0.0227 0.061 Uiso 1 1 calc R . .
H8B H -0.3193 -1.6831 0.0836 0.061 Uiso 1 1 calc R . .
C31 C -0.4317(6) -1.1174(6) -0.2124(6) 0.046(2) Uani 1 1 d . . .
N10 N -0.6265(5) -0.3531(5) -0.5112(5) 0.048(2) Uani 1 1 d . . .
C18 C -0.6723(5) -1.2395(6) -0.1659(5) 0.045(2) Uani 1 1 d . . .
H18 H -0.7115 -1.2720 -0.1668 0.054 Uiso 1 1 calc R . .
C16 C -0.7202(6) -1.8681(7) -0.2882(6) 0.048(2) Uani 1 1 d . . .
C41 C -0.3232(6) -0.7808(6) -0.5576(6) 0.051(3) Uani 1 1 d . . .
H41 H -0.3005 -0.8063 -0.5836 0.061 Uiso 1 1 calc R . .
C33 C -0.3642(7) -1.1419(6) -0.2915(6) 0.053(3) Uani 1 1 d . . .
H33 H -0.3412 -1.1880 -0.2624 0.064 Uiso 1 1 calc R . .
C47 C -0.4719(5) -0.5011(6) -0.3780(5) 0.041(2) Uani 1 1 d . . .
H47 H -0.4826 -0.5430 -0.4131 0.049 Uiso 1 1 calc R . .
C1 C -0.3466(6) -1.3221(6) -0.0092(6) 0.042(2) Uani 1 1 d . . .
C11 C -0.5525(6) -1.7571(7) -0.1211(7) 0.064(3) Uani 1 1 d . . .
H11 H -0.5470 -1.7120 -0.0910 0.077 Uiso 1 1 calc R . .
C36 C -0.4314(7) -1.0077(7) -0.3789(7) 0.066(3) Uani 1 1 d . . .
H36 H -0.4568 -0.9632 -0.4097 0.079 Uiso 1 1 calc R . .
O2 O -0.2854(4) -1.2824(4) 0.0159(5) 0.065(2) Uani 1 1 d . . .
C48 C -0.5070(6) -0.4902(6) -0.3344(6) 0.049(3) Uani 1 1 d . . .
H48 H -0.5451 -0.5226 -0.3332 0.059 Uiso 1 1 calc R . .
C7 C -0.2705(5) -1.4483(6) 0.0475(6) 0.049(2) Uani 1 1 d . . .
H7 H -0.2239 -1.4188 0.0674 0.059 Uiso 1 1 calc R . .
C60 C -0.6354(7) -0.3577(6) -0.4487(6) 0.054(3) Uani 1 1 d . . .
H60 H -0.6559 -0.4016 -0.4358 0.065 Uiso 1 1 calc R . .
C35 C -0.3813(6) -1.0514(6) -0.3946(6) 0.049(2) Uani 1 1 d . . .
C49 C -0.4227(6) -0.3940(6) -0.3105(6) 0.047(2) Uani 1 1 d . . .
H49 H -0.3928 -0.3479 -0.2897 0.056 Uiso 1 1 calc R . .
C42 C -0.3180(6) -0.6991(6) -0.5484(6) 0.048(2) Uani 1 1 d . . .
H42 H -0.2923 -0.6697 -0.5693 0.058 Uiso 1 1 calc R . .
C19 C -0.6117(6) -1.1442(7) -0.1894(6) 0.050(3) Uani 1 1 d . . .
H19 H -0.6024 -1.0981 -0.2101 0.060 Uiso 1 1 calc R . .
C6 C -0.2666(6) -1.5304(7) 0.0572(6) 0.055(3) Uani 1 1 d . . .
H6A H -0.2176 -1.5555 0.0842 0.066 Uiso 1 1 calc R . .
C14 C -0.5735(6) -1.8932(6) -0.2091(6) 0.056(3) Uani 1 1 d . . .
H14 H -0.5803 -1.9390 -0.2387 0.068 Uiso 1 1 calc R . .
O7 O -0.3015(5) -0.5328(4) -0.5156(5) 0.067(2) Uani 1 1 d . . .
C38 C -0.3628(8) -1.0281(7) -0.4580(7) 0.063(3) Uani 1 1 d . . .
H38A H -0.3075 -1.0383 -0.4404 0.075 Uiso 1 1 calc R . .
H38B H -0.3946 -1.0596 -0.5050 0.075 Uiso 1 1 calc R . .
C9 C -0.4049(6) -1.7783(6) -0.0411(7) 0.057(3) Uani 1 1 d . . .
H9A H -0.3904 -1.8092 0.0060 0.068 Uiso 1 1 calc R . .
H9B H -0.3669 -1.7895 -0.0581 0.068 Uiso 1 1 calc R . .
C17 C -0.5933(5) -1.2506(6) -0.1222(5) 0.045(2) Uani 1 1 d . . .
H17 H -0.5690 -1.2927 -0.0873 0.054 Uiso 1 1 calc R . .
C28 C -0.6864(7) -1.1084(6) -0.0512(6) 0.056(3) Uani 1 1 d . . .
H28 H -0.7197 -1.1525 -0.0643 0.067 Uiso 1 1 calc R . .
C30 C -0.6415(11) -0.9898(8) -0.0567(8) 0.095(5) Uani 1 1 d . . .
H30 H -0.6365 -0.9387 -0.0725 0.114 Uiso 1 1 calc R . .
C20 C -0.7586(6) -1.1357(8) -0.2696(7) 0.068(4) Uani 1 1 d . . .
H20A H -0.7740 -1.1610 -0.3198 0.082 Uiso 1 1 calc R . .
H20B H -0.7509 -1.0792 -0.2747 0.082 Uiso 1 1 calc R . .
C10 C -0.4873(6) -1.8018(6) -0.1054(6) 0.049(2) Uani 1 1 d . . .
C22 C -0.8759(5) -1.2086(5) -0.2846(5) 0.077(3) Uani 1 1 d GU . .
H22 H -0.8709 -1.2438 -0.3186 0.093 Uiso 1 1 calc R . .
C23 C -0.9365(5) -1.2188(5) -0.2674(6) 0.101(4) Uani 1 1 d GU . .
H23 H -0.9720 -1.2609 -0.2899 0.121 Uiso 1 1 calc R . .
C24 C -0.9441(5) -1.1662(7) -0.2166(6) 0.093(3) Uani 1 1 d GU . .
H24 H -0.9846 -1.1731 -0.2052 0.112 Uiso 1 1 calc R . .
C25 C -0.8910(6) -1.1033(6) -0.1830(5) 0.090(3) Uani 1 1 d GU . .
H25 H -0.8961 -1.0681 -0.1490 0.108 Uiso 1 1 calc R . .
C26 C -0.8304(5) -1.0930(4) -0.2002(5) 0.073(3) Uani 1 1 d GU . .
C21 C -0.8229(4) -1.1456(5) -0.2510(5) 0.055(2) Uani 1 1 d GU . .
C37 C -0.4451(6) -1.0282(7) -0.3180(7) 0.060(3) Uani 1 1 d . . .
H37 H -0.4761 -0.9954 -0.3059 0.072 Uiso 1 1 calc R . .
C58 C -0.5852(9) -0.2405(8) -0.4429(8) 0.090(5) Uani 1 1 d . . .
H58 H -0.5642 -0.1897 -0.4261 0.109 Uiso 1 1 calc R . .
C12 C -0.6256(6) -1.7788(7) -0.1811(7) 0.063(3) Uani 1 1 d . . .
H12 H -0.6687 -1.7460 -0.1930 0.075 Uiso 1 1 calc R . .
C50 C -0.4887(7) -0.3865(8) -0.2306(7) 0.066(3) Uani 1 1 d U . .
H50A H -0.4748 -0.3303 -0.2244 0.079 Uiso 1 1 calc R . .
H50B H -0.4544 -0.4129 -0.1810 0.079 Uiso 1 1 calc R . .
C29 C -0.5891(8) -1.0292(7) 0.0070(7) 0.069(3) Uani 1 1 d . . .
H29 H -0.5403 -1.0085 0.0441 0.082 Uiso 1 1 calc R . .
C15 C -0.4975(6) -1.8713(6) -0.1489(6) 0.056(3) Uani 1 1 d . . .
H15 H -0.4542 -1.9032 -0.1381 0.067 Uiso 1 1 calc R . .
C34 C -0.3478(7) -1.1202(6) -0.3508(7) 0.056(3) Uani 1 1 d . . .
H34 H -0.3145 -1.1517 -0.3609 0.067 Uiso 1 1 calc R . .
C59 C -0.5960(8) -0.2784(7) -0.5070(8) 0.070(3) Uani 1 1 d . . .
H59 H -0.5845 -0.2571 -0.5440 0.084 Uiso 1 1 calc R . .
O9 O -0.3496(9) -1.0757(7) -0.6391(8) 0.122(4) Uani 1 1 d G . .
H9C H -0.3739 -1.0586 -0.6159 0.183 Uiso 1 1 d G . .
H9D H -0.3374 -1.0365 -0.6585 0.183 Uiso 1 1 d G . .
O10 O -0.2886(8) -1.3259(8) -0.1389(9) 0.129(4) Uani 1 1 d G . .
H10A H -0.3210 -1.2878 -0.1615 0.194 Uiso 1 1 d G . .
H10B H -0.2416 -1.3088 -0.1202 0.194 Uiso 1 1 d G . .
C27 C -0.7774(11) -1.0203(10) -0.1667(9) 0.119(6) Uani 1 1 d U . .
H27A H -0.7645 -0.9997 -0.2053 0.142 Uiso 1 1 calc R . .
H27B H -0.8054 -0.9787 -0.1559 0.142 Uiso 1 1 calc R . .
C56 C -0.6309(5) -0.3430(4) -0.2999(4) 0.069(3) Uani 1 1 d GU . .
C51 C -0.5719(4) -0.3949(5) -0.2490(4) 0.054(2) Uani 1 1 d GU . .
C52 C -0.5903(5) -0.4580(5) -0.2147(4) 0.076(3) Uani 1 1 d GU . .
H52 H -0.5508 -0.4927 -0.1806 0.091 Uiso 1 1 calc R . .
C53 C -0.6678(6) -0.4691(5) -0.2314(6) 0.097(4) Uani 1 1 d GU . .
H53 H -0.6802 -0.5113 -0.2085 0.116 Uiso 1 1 calc R . .
C54 C -0.7269(4) -0.4172(6) -0.2824(6) 0.097(4) Uani 1 1 d GU . .
H54 H -0.7787 -0.4246 -0.2935 0.117 Uiso 1 1 calc R . .
C55 C -0.7084(4) -0.3541(6) -0.3166(5) 0.093(4) Uani 1 1 d GU . .
H55 H -0.7479 -0.3193 -0.3507 0.112 Uiso 1 1 calc R . .
C57 C -0.6111(11) -0.2704(9) -0.3342(8) 0.104(5) Uani 1 1 d U . .
H57A H -0.6497 -0.2286 -0.3452 0.125 Uiso 1 1 calc R . .
H57B H -0.5595 -0.2500 -0.2960 0.125 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.944(7) . ?
Zn1 N5 1.977(8) 2_455 ?
Zn1 O5 1.987(7) . ?
Zn1 N2 2.000(7) . ?
Zn2 O8 1.950(7) . ?
Zn2 O4 1.983(6) 3_565 ?
Zn2 N10 1.989(8) 2_454 ?
Zn2 N7 2.003(7) . ?
N6 C38 1.360(12) . ?
N6 C39 1.410(12) . ?
N1 C9 1.353(12) . ?
N1 C8 1.409(11) . ?
O4 C16 1.285(13) . ?
O4 Zn2 1.983(6) 3_435 ?
N7 C49 1.342(12) . ?
N7 C47 1.370(12) . ?
O1 C1 1.288(11) . ?
O8 C46 1.277(11) . ?
N2 C19 1.335(12) . ?
N2 C17 1.357(13) . ?
O5 C31 1.302(13) . ?
C5 C6 1.397(13) . ?
C5 C4 1.445(13) . ?
C5 C8 1.509(12) . ?
N3 C19 1.331(12) . ?
N3 C18 1.374(12) . ?
N3 C20 1.476(12) . ?
C40 C41 1.395(13) . ?
C40 C45 1.429(13) . ?
C40 C39 1.518(13) . ?
C44 C45 1.325(13) . ?
C44 C43 1.378(12) . ?
C43 C42 1.395(13) . ?
C43 C46 1.479(13) . ?
C2 C3 1.367(12) . ?
C2 C7 1.371(13) . ?
C2 C1 1.499(13) . ?
C3 C4 1.298(13) . ?
N9 C60 1.313(13) . ?
N9 C58 1.349(18) . ?
N9 C57 1.474(16) . ?
O3 C16 1.225(12) . ?
O6 C31 1.213(12) . ?
N8 C49 1.314(11) . ?
N8 C48 1.387(12) . ?
N8 C50 1.470(12) . ?
C13 C14 1.367(14) . ?
C13 C12 1.368(14) . ?
C13 C16 1.513(14) . ?
N5 C28 1.320(13) . ?
N5 C29 1.366(14) . ?
N5 Zn1 1.977(8) 2_455 ?
C46 O7 1.220(11) . ?
C32 C33 1.351(14) . ?
C32 C37 1.389(14) . ?
C32 C31 1.494(14) . ?
N4 C28 1.349(13) . ?
N4 C30 1.358(18) . ?
N4 C27 1.475(17) . ?
N10 C60 1.321(13) . ?
N10 C59 1.368(14) . ?
N10 Zn2 1.989(8) 2_454 ?
C18 C17 1.351(13) . ?
C41 C42 1.376(14) . ?
C33 C34 1.397(14) . ?
C47 C48 1.345(13) . ?
C1 O2 1.234(12) . ?
C11 C10 1.371(14) . ?
C11 C12 1.371(15) . ?
C36 C35 1.372(14) . ?
C36 C37 1.388(15) . ?
C7 C6 1.384(14) . ?
C35 C34 1.388(14) . ?
C35 C38 1.508(15) . ?
C14 C15 1.407(14) . ?
C9 C10 1.519(14) . ?
C30 C29 1.330(17) . ?
C20 C21 1.478(12) . ?
C10 C15 1.396(14) . ?
C22 C23 1.3900 . ?
C22 C21 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C21 1.3900 . ?
C26 C27 1.517(18) . ?
C58 C59 1.326(17) . ?
C50 C51 1.481(12) . ?
C56 C51 1.3900 . ?
C56 C55 1.3900 . ?
C56 C57 1.526(17) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?

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 N5 112.5(3) . 2_455 ?
O1 Zn1 O5 105.3(3) . . ?
N5 Zn1 O5 113.6(3) 2_455 . ?
O1 Zn1 N2 95.1(3) . . ?
N5 Zn1 N2 113.4(3) 2_455 . ?
O5 Zn1 N2 115.2(3) . . ?
O8 Zn2 O4 105.0(3) . 3_565 ?
O8 Zn2 N10 112.5(3) . 2_454 ?
O4 Zn2 N10 113.8(3) 3_565 2_454 ?
O8 Zn2 N7 95.7(3) . . ?
O4 Zn2 N7 114.9(3) 3_565 . ?
N10 Zn2 N7 113.2(3) 2_454 . ?
C38 N6 C39 117.0(8) . . ?
C9 N1 C8 117.6(7) . . ?
C16 O4 Zn2 104.4(6) . 3_435 ?
C49 N7 C47 104.7(7) . . ?
C49 N7 Zn2 129.3(7) . . ?
C47 N7 Zn2 125.8(6) . . ?
C1 O1 Zn1 123.3(6) . . ?
C46 O8 Zn2 124.2(6) . . ?
C19 N2 C17 104.9(8) . . ?
C19 N2 Zn1 129.1(7) . . ?
C17 N2 Zn1 125.7(7) . . ?
C31 O5 Zn1 104.6(6) . . ?
C6 C5 C4 114.4(9) . . ?
C6 C5 C8 120.2(8) . . ?
C4 C5 C8 125.4(8) . . ?
C19 N3 C18 106.4(8) . . ?
C19 N3 C20 125.2(9) . . ?
C18 N3 C20 128.2(9) . . ?
C41 C40 C45 116.7(9) . . ?
C41 C40 C39 119.9(9) . . ?
C45 C40 C39 123.4(9) . . ?
C45 C44 C43 120.5(9) . . ?
C44 C43 C42 118.5(9) . . ?
C44 C43 C46 119.9(9) . . ?
C42 C43 C46 121.5(9) . . ?
C3 C2 C7 119.5(9) . . ?
C3 C2 C1 119.4(8) . . ?
C7 C2 C1 121.0(9) . . ?
C4 C3 C2 120.4(9) . . ?
C60 N9 C58 109.0(10) . . ?
C60 N9 C57 128.8(12) . . ?
C58 N9 C57 122.2(11) . . ?
C49 N8 C48 107.3(8) . . ?
C49 N8 C50 125.3(9) . . ?
C48 N8 C50 127.1(9) . . ?
C14 C13 C12 118.9(9) . . ?
C14 C13 C16 121.9(9) . . ?
C12 C13 C16 119.2(10) . . ?
C3 C4 C5 123.7(10) . . ?
C28 N5 C29 104.2(9) . . ?
C28 N5 Zn1 127.0(7) . 2_455 ?
C29 N5 Zn1 128.8(8) . 2_455 ?
O7 C46 O8 123.7(9) . . ?
O7 C46 C43 120.6(9) . . ?
O8 C46 C43 115.7(8) . . ?
C33 C32 C37 118.7(9) . . ?
C33 C32 C31 124.3(9) . . ?
C37 C32 C31 116.9(9) . . ?
C44 C45 C40 122.7(9) . . ?
N6 C39 C40 110.5(8) . . ?
C28 N4 C30 108.2(10) . . ?
C28 N4 C27 128.1(12) . . ?
C30 N4 C27 123.7(12) . . ?
N1 C8 C5 109.9(8) . . ?
O6 C31 O5 121.7(9) . . ?
O6 C31 C32 121.3(10) . . ?
O5 C31 C32 116.9(9) . . ?
C60 N10 C59 104.4(9) . . ?
C60 N10 Zn2 126.7(7) . 2_454 ?
C59 N10 Zn2 128.8(8) . 2_454 ?
C17 C18 N3 106.6(9) . . ?
O3 C16 O4 123.1(9) . . ?
O3 C16 C13 119.3(10) . . ?
O4 C16 C13 117.6(9) . . ?
C42 C41 C40 119.5(9) . . ?
C32 C33 C34 121.8(10) . . ?
C48 C47 N7 110.2(8) . . ?
O2 C1 O1 124.4(9) . . ?
O2 C1 C2 119.9(9) . . ?
O1 C1 C2 115.7(9) . . ?
C10 C11 C12 120.0(11) . . ?
C35 C36 C37 121.5(10) . . ?
C47 C48 N8 105.9(9) . . ?
C2 C7 C6 120.9(9) . . ?
N9 C60 N10 110.6(10) . . ?
C36 C35 C34 118.2(9) . . ?
C36 C35 C38 122.4(9) . . ?
C34 C35 C38 119.5(9) . . ?
N8 C49 N7 111.8(9) . . ?
C41 C42 C43 121.7(9) . . ?
N3 C19 N2 112.0(9) . . ?
C7 C6 C5 120.4(9) . . ?
C13 C14 C15 120.0(10) . . ?
N6 C38 C35 108.9(9) . . ?
N1 C9 C10 109.5(8) . . ?
C18 C17 N2 110.1(9) . . ?
N5 C28 N4 110.6(10) . . ?
C29 C30 N4 104.9(11) . . ?
N3 C20 C21 112.2(9) . . ?
C11 C10 C15 118.8(10) . . ?
C11 C10 C9 121.6(9) . . ?
C15 C10 C9 119.6(9) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C21 C26 C25 120.0 . . ?
C21 C26 C27 121.6(10) . . ?
C25 C26 C27 118.2(10) . . ?
C26 C21 C22 120.0 . . ?
C26 C21 C20 120.7(8) . . ?
C22 C21 C20 119.3(8) . . ?
C36 C37 C32 119.8(10) . . ?
C59 C58 N9 105.3(11) . . ?
C13 C12 C11 122.2(11) . . ?
N8 C50 C51 113.0(9) . . ?
C30 C29 N5 112.1(12) . . ?
C10 C15 C14 120.0(10) . . ?
C35 C34 C33 119.8(10) . . ?
C58 C59 N10 110.7(12) . . ?
N4 C27 C26 111.1(11) . . ?
C51 C56 C55 120.0 . . ?
C51 C56 C57 120.8(9) . . ?
C55 C56 C57 119.1(9) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 117.9(8) . . ?
C56 C51 C50 122.0(8) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
N9 C57 C56 111.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Zn2 N7 C49 163.5(8) . . . . ?
O4 Zn2 N7 C49 54.1(9) 3_565 . . . ?
N10 Zn2 N7 C49 -79.0(8) 2_454 . . . ?
O8 Zn2 N7 C47 -10.3(7) . . . . ?
O4 Zn2 N7 C47 -119.8(7) 3_565 . . . ?
N10 Zn2 N7 C47 107.1(7) 2_454 . . . ?
N5 Zn1 O1 C1 -54.8(8) 2_455 . . . ?
O5 Zn1 O1 C1 69.4(8) . . . . ?
N2 Zn1 O1 C1 -172.7(7) . . . . ?
O4 Zn2 O8 C46 -69.8(8) 3_565 . . . ?
N10 Zn2 O8 C46 54.5(8) 2_454 . . . ?
N7 Zn2 O8 C46 172.5(7) . . . . ?
O1 Zn1 N2 C19 -163.6(8) . . . . ?
N5 Zn1 N2 C19 79.2(9) 2_455 . . . ?
O5 Zn1 N2 C19 -54.0(9) . . . . ?
O1 Zn1 N2 C17 10.0(8) . . . . ?
N5 Zn1 N2 C17 -107.3(8) 2_455 . . . ?
O5 Zn1 N2 C17 119.5(7) . . . . ?
O1 Zn1 O5 C31 168.8(6) . . . . ?
N5 Zn1 O5 C31 -67.6(6) 2_455 . . . ?
N2 Zn1 O5 C31 65.5(7) . . . . ?
C45 C44 C43 C42 3.5(14) . . . . ?
C45 C44 C43 C46 -174.5(9) . . . . ?
C7 C2 C3 C4 -0.8(15) . . . . ?
C1 C2 C3 C4 175.9(9) . . . . ?
C2 C3 C4 C5 -6.0(16) . . . . ?
C6 C5 C4 C3 9.7(15) . . . . ?
C8 C5 C4 C3 -172.3(10) . . . . ?
Zn2 O8 C46 O7 -6.6(14) . . . . ?
Zn2 O8 C46 C43 172.5(6) . . . . ?
C44 C43 C46 O7 -177.0(9) . . . . ?
C42 C43 C46 O7 5.2(15) . . . . ?
C44 C43 C46 O8 3.8(13) . . . . ?
C42 C43 C46 O8 -174.0(8) . . . . ?
C43 C44 C45 C40 2.0(16) . . . . ?
C41 C40 C45 C44 -5.9(15) . . . . ?
C39 C40 C45 C44 173.3(10) . . . . ?
C38 N6 C39 C40 -164.9(10) . . . . ?
C41 C40 C39 N6 158.1(9) . . . . ?
C45 C40 C39 N6 -21.0(14) . . . . ?
C9 N1 C8 C5 165.7(10) . . . . ?
C6 C5 C8 N1 -158.8(9) . . . . ?
C4 C5 C8 N1 23.3(15) . . . . ?
Zn1 O5 C31 O6 -1.8(12) . . . . ?
Zn1 O5 C31 C32 177.4(7) . . . . ?
C33 C32 C31 O6 174.0(11) . . . . ?
C37 C32 C31 O6 -4.1(15) . . . . ?
C33 C32 C31 O5 -5.2(15) . . . . ?
C37 C32 C31 O5 176.7(9) . . . . ?
C19 N3 C18 C17 0.3(11) . . . . ?
C20 N3 C18 C17 175.1(10) . . . . ?
Zn2 O4 C16 O3 1.4(12) 3_435 . . . ?
Zn2 O4 C16 C13 -177.2(7) 3_435 . . . ?
C14 C13 C16 O3 -173.7(10) . . . . ?
C12 C13 C16 O3 4.7(15) . . . . ?
C14 C13 C16 O4 5.0(15) . . . . ?
C12 C13 C16 O4 -176.6(9) . . . . ?
C45 C40 C41 C42 4.2(15) . . . . ?
C39 C40 C41 C42 -175.0(10) . . . . ?
C37 C32 C33 C34 -1.4(16) . . . . ?
C31 C32 C33 C34 -179.4(10) . . . . ?
C49 N7 C47 C48 -0.9(11) . . . . ?
Zn2 N7 C47 C48 174.2(6) . . . . ?
Zn1 O1 C1 O2 6.8(14) . . . . ?
Zn1 O1 C1 C2 -172.2(6) . . . . ?
C3 C2 C1 O2 177.7(9) . . . . ?
C7 C2 C1 O2 -5.6(15) . . . . ?
C3 C2 C1 O1 -3.2(13) . . . . ?
C7 C2 C1 O1 173.4(9) . . . . ?
N7 C47 C48 N8 0.9(11) . . . . ?
C49 N8 C48 C47 -0.5(11) . . . . ?
C50 N8 C48 C47 -174.7(10) . . . . ?
C3 C2 C7 C6 3.3(15) . . . . ?
C1 C2 C7 C6 -173.4(10) . . . . ?
C58 N9 C60 N10 0.0(14) . . . . ?
C57 N9 C60 N10 179.2(12) . . . . ?
C59 N10 C60 N9 -1.0(12) . . . . ?
Zn2 N10 C60 N9 -178.3(7) 2_454 . . . ?
C37 C36 C35 C34 3.8(18) . . . . ?
C37 C36 C35 C38 -177.2(12) . . . . ?
C48 N8 C49 N7 -0.1(11) . . . . ?
C50 N8 C49 N7 174.2(9) . . . . ?
C47 N7 C49 N8 0.6(11) . . . . ?
Zn2 N7 C49 N8 -174.3(6) . . . . ?
C40 C41 C42 C43 1.0(16) . . . . ?
C44 C43 C42 C41 -5.0(15) . . . . ?
C46 C43 C42 C41 172.9(9) . . . . ?
C18 N3 C19 N2 0.1(11) . . . . ?
C20 N3 C19 N2 -175.0(9) . . . . ?
C17 N2 C19 N3 -0.4(11) . . . . ?
Zn1 N2 C19 N3 174.2(6) . . . . ?
C2 C7 C6 C5 1.0(17) . . . . ?
C4 C5 C6 C7 -6.9(15) . . . . ?
C8 C5 C6 C7 175.0(10) . . . . ?
C12 C13 C14 C15 1.6(16) . . . . ?
C16 C13 C14 C15 -180.0(9) . . . . ?
C39 N6 C38 C35 178.3(9) . . . . ?
C36 C35 C38 N6 21.0(17) . . . . ?
C34 C35 C38 N6 -160.0(10) . . . . ?
C8 N1 C9 C10 -178.2(9) . . . . ?
N3 C18 C17 N2 -0.5(11) . . . . ?
C19 N2 C17 C18 0.5(11) . . . . ?
Zn1 N2 C17 C18 -174.3(6) . . . . ?
C29 N5 C28 N4 0.5(12) . . . . ?
Zn1 N5 C28 N4 178.6(7) 2_455 . . . ?
C30 N4 C28 N5 0.0(14) . . . . ?
C27 N4 C28 N5 -178.6(13) . . . . ?
C28 N4 C30 C29 -0.5(16) . . . . ?
C27 N4 C30 C29 178.2(13) . . . . ?
C19 N3 C20 C21 -149.2(10) . . . . ?
C18 N3 C20 C21 36.9(16) . . . . ?
C12 C11 C10 C15 -3.1(18) . . . . ?
C12 C11 C10 C9 178.0(11) . . . . ?
N1 C9 C10 C11 -21.5(16) . . . . ?
N1 C9 C10 C15 159.6(10) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C24 C25 C26 C27 175.8(9) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C27 C26 C21 C22 -175.6(9) . . . . ?
C25 C26 C21 C20 -179.8(8) . . . . ?
C27 C26 C21 C20 4.6(10) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 C20 179.8(8) . . . . ?
N3 C20 C21 C26 82.5(11) . . . . ?
N3 C20 C21 C22 -97.3(10) . . . . ?
C35 C36 C37 C32 -4.9(19) . . . . ?
C33 C32 C37 C36 3.6(16) . . . . ?
C31 C32 C37 C36 -178.2(10) . . . . ?
C60 N9 C58 C59 0.9(16) . . . . ?
C57 N9 C58 C59 -178.3(12) . . . . ?
C14 C13 C12 C11 -3.1(17) . . . . ?
C16 C13 C12 C11 178.5(11) . . . . ?
C10 C11 C12 C13 3.8(19) . . . . ?
C49 N8 C50 C51 148.4(10) . . . . ?
C48 N8 C50 C51 -38.4(15) . . . . ?
N4 C30 C29 N5 0.9(17) . . . . ?
C28 N5 C29 C30 -0.9(15) . . . . ?
Zn1 N5 C29 C30 -178.9(9) 2_455 . . . ?
C11 C10 C15 C14 1.8(16) . . . . ?
C9 C10 C15 C14 -179.3(10) . . . . ?
C13 C14 C15 C10 -1.1(17) . . . . ?
C36 C35 C34 C33 -1.4(17) . . . . ?
C38 C35 C34 C33 179.5(11) . . . . ?
C32 C33 C34 C35 0.3(17) . . . . ?
N9 C58 C59 N10 -1.6(16) . . . . ?
C60 N10 C59 C58 1.6(14) . . . . ?
Zn2 N10 C59 C58 178.8(9) 2_454 . . . ?
C28 N4 C27 C26 -10(2) . . . . ?
C30 N4 C27 C26 171.3(13) . . . . ?
C21 C26 C27 N4 -87.3(14) . . . . ?
C25 C26 C27 N4 96.9(13) . . . . ?
C55 C56 C51 C52 0.0 . . . . ?
C57 C56 C51 C52 176.3(9) . . . . ?
C55 C56 C51 C50 178.7(8) . . . . ?
C57 C56 C51 C50 -5.0(10) . . . . ?
N8 C50 C51 C52 98.0(10) . . . . ?
N8 C50 C51 C56 -80.7(11) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C53 -178.8(8) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C51 C56 C55 C54 0.0 . . . . ?
C57 C56 C55 C54 -176.3(8) . . . . ?
C60 N9 C57 C56 10(2) . . . . ?
C58 N9 C57 C56 -170.9(12) . . . . ?
C51 C56 C57 N9 87.4(12) . . . . ?
C55 C56 C57 N9 -96.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1568821'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 N5 O5 Zn'
_chemical_formula_weight         576.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)/n

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

_cell_length_a                   10.1766(4)
_cell_length_b                   18.0574(8)
_cell_length_c                   15.0263(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4870(10)
_cell_angle_gamma                90.00
_cell_volume                     2618.78(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      24.79

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.159
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            34336
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4605
_reflns_number_gt                3585
_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)+(0.0650P)²+1.5816P] 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         4605
_refine_ls_number_parameters     376
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.028
_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
C1 C 0.5431(3) 0.07346(17) 0.7012(2) 0.0457(8) Uani 1 1 d . . .
C2 C 0.4329(3) 0.06643(16) 0.6081(2) 0.0436(7) Uani 1 1 d D . .
C3 C 0.3055(3) 0.03731(19) 0.6033(3) 0.0557(9) Uani 1 1 d D . .
C4 C 0.2032(4) 0.0304(2) 0.5180(3) 0.0673(11) Uani 1 1 d D . .
C5 C 0.2251(4) 0.0523(2) 0.4364(3) 0.0626(10) Uani 1 1 d D . .
C6 C 0.3529(4) 0.0801(2) 0.4412(3) 0.0593(10) Uani 1 1 d D . .
C7 C 0.4568(4) 0.08681(18) 0.5255(2) 0.0517(9) Uani 1 1 d D . .
C8 C 1.0541(3) 0.14433(19) 0.8179(2) 0.0480(8) Uani 1 1 d . . .
C9 C 1.1435(3) 0.20749(17) 0.8038(2) 0.0434(7) Uani 1 1 d . . .
C10 C 1.1054(4) 0.2798(2) 0.8109(3) 0.0671(11) Uani 1 1 d . . .
H10 H 1.0242 0.2899 0.8245 0.081 Uiso 1 1 calc R . .
C11 C 1.1863(4) 0.3379(2) 0.7980(3) 0.0733(11) Uani 1 1 d . . .
H11 H 1.1577 0.3864 0.8016 0.088 Uiso 1 1 calc R . .
C12 C 1.3087(4) 0.3246(2) 0.7800(2) 0.0558(9) Uani 1 1 d . . .
C13 C 1.3449(4) 0.2524(2) 0.7717(3) 0.0636(10) Uani 1 1 d . . .
H13 H 1.4255 0.2425 0.7574 0.076 Uiso 1 1 calc R . .
C14 C 1.2644(4) 0.1942(2) 0.7840(3) 0.0588(9) Uani 1 1 d . . .
H14 H 1.2921 0.1458 0.7789 0.071 Uiso 1 1 calc R . .
C15 C 1.4004(4) 0.3873(2) 0.7692(3) 0.0724(12) Uani 1 1 d . . .
H15A H 1.4371 0.3763 0.7184 0.087 Uiso 1 1 calc R . .
H15B H 1.3467 0.4326 0.7537 0.087 Uiso 1 1 calc R . .
C16 C 1.6070(4) 0.4502(3) 0.8457(3) 0.0871(15) Uani 1 1 d . . .
H16A H 1.5657 0.4992 0.8363 0.105 Uiso 1 1 calc R . .
H16B H 1.6401 0.4390 0.7934 0.105 Uiso 1 1 calc R . .
C17 C 0.6151(3) 0.15749(18) 0.9456(2) 0.0490(8) Uani 1 1 d . . .
H17 H 0.5560 0.1168 0.9315 0.059 Uiso 1 1 calc R . .
C18 C 0.7066(3) 0.26289(18) 1.0020(3) 0.0525(9) Uani 1 1 d . . .
H18 H 0.7244 0.3081 1.0332 0.063 Uiso 1 1 calc R . .
C19 C 0.7820(3) 0.23096(17) 0.9541(2) 0.0498(8) Uani 1 1 d . . .
H19 H 0.8617 0.2511 0.9462 0.060 Uiso 1 1 calc R . .
C20 C 0.4847(3) 0.22842(16) 1.0309(2) 0.0401(7) Uani 1 1 d . . .
C21 C 0.4494(3) 0.30004(17) 1.0472(2) 0.0498(8) Uani 1 1 d . . .
H21 H 0.4989 0.3402 1.0356 0.060 Uiso 1 1 calc R . .
C22 C 0.3397(4) 0.31093(18) 1.0810(3) 0.0575(9) Uani 1 1 d . . .
H22 H 0.3174 0.3587 1.0943 0.069 Uiso 1 1 calc R . .
C23 C 0.2621(3) 0.25188(18) 1.0953(2) 0.0499(8) Uani 1 1 d . . .
H23 H 0.1880 0.2596 1.1178 0.060 Uiso 1 1 calc R . .
C24 C 0.2968(3) 0.18158(16) 1.0756(2) 0.0392(7) Uani 1 1 d . . .
C25 C 0.4091(3) 0.16885(16) 1.0443(2) 0.0402(7) Uani 1 1 d . . .
H25 H 0.4328 0.1209 1.0326 0.048 Uiso 1 1 calc R . .
C26 C 0.0789(3) 0.11501(18) 1.0749(2) 0.0467(8) Uani 1 1 d . . .
H26 H 0.0149 0.1531 1.0545 0.056 Uiso 1 1 calc R . .
C27 C 0.2708(3) 0.05156(17) 1.1178(2) 0.0458(8) Uani 1 1 d . . .
H27 H 0.3638 0.0390 1.1318 0.055 Uiso 1 1 calc R . .
C28 C 0.0520(3) 0.04559(18) 1.0959(2) 0.0442(7) Uani 1 1 d . . .
H28 H -0.0351 0.0275 1.0923 0.053 Uiso 1 1 calc R . .
N1 N 1.5080(3) 0.39672(15) 0.85174(18) 0.0525(8) Uani 1 1 d . . .
H1 H 1.5145 0.3724 0.9022 0.063 Uiso 1 1 calc R . .
N2 N 0.2193(3) 0.11909(13) 1.08911(18) 0.0402(6) Uani 1 1 d . . .
N3 N 0.5984(2) 0.21618(13) 0.99610(17) 0.0403(6) Uani 1 1 d . . .
N4 N 0.7251(2) 0.16467(14) 0.91860(19) 0.0438(6) Uani 1 1 d . . .
N5 N 0.1736(2) 0.00521(13) 1.12365(18) 0.0409(6) Uani 1 1 d . . .
O1 O 0.6600(2) 0.09913(12) 0.70218(17) 0.0543(6) Uani 1 1 d . . .
O2 O 0.5178(2) 0.05424(13) 0.77340(17) 0.0571(6) Uani 1 1 d . . .
O3 O 0.9419(2) 0.16350(13) 0.82904(18) 0.0579(6) Uani 1 1 d . . .
O4 O 1.0934(3) 0.08029(15) 0.8173(3) 0.0876(10) Uani 1 1 d . . .
O1W O 0.3578(4) 0.0101(2) 0.8942(3) 0.1063(11) Uani 1 1 d D . .
Zn1 Zn 0.79065(3) 0.099547(19) 0.83157(3) 0.04061(15) Uani 1 1 d . . .
H7 H 0.5439(15) 0.1056(16) 0.530(2) 0.053(10) Uiso 1 1 d D . .
H6 H 0.371(4) 0.095(2) 0.3870(16) 0.077(13) Uiso 1 1 d D . .
H3 H 0.286(3) 0.0259(18) 0.6583(13) 0.055(10) Uiso 1 1 d D . .
H4 H 0.122(4) 0.008(2) 0.520(3) 0.078(12) Uiso 1 1 d . . .
H2W H 0.286(2) 0.035(2) 0.880(4) 0.11(2) Uiso 1 1 d D . .
H1W H 0.409(16) 0.019(13) 0.863(15) 1.7(7) 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 O2 1.242(4) . ?
C1 O1 1.272(4) . ?
C1 C2 1.495(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.387(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300(10) . ?
C4 C5 1.373(5) . ?
C4 H4 0.94(4) . ?
C5 C6 1.375(5) . ?
C5 C16 1.505(5) 4_465 ?
C6 C7 1.374(5) . ?
C6 H6 0.9300(11) . ?
C7 H7 0.9300(11) . ?
C8 O4 1.225(4) . ?
C8 O3 1.254(4) . ?
C8 C9 1.515(4) . ?
C9 C14 1.376(4) . ?
C9 C10 1.376(5) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(5) . ?
C12 C15 1.508(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N1 1.381(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N1 1.419(4) . ?
C16 C5 1.505(5) 4_766 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N4 1.312(4) . ?
C17 N3 1.345(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.337(4) . ?
C18 N3 1.368(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.363(4) . ?
C19 H19 0.9300 . ?
C20 C25 1.374(4) . ?
C20 C21 1.385(4) . ?
C20 N3 1.429(4) . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(4) . ?
C24 N2 1.428(4) . ?
C25 H25 0.9300 . ?
C26 C28 1.342(4) . ?
C26 N2 1.378(4) . ?
C26 H26 0.9300 . ?
C27 N5 1.320(4) . ?
C27 N2 1.343(4) . ?
C27 H27 0.9300 . ?
C28 N5 1.382(4) . ?
C28 H28 0.9300 . ?
N1 H1 0.8600 . ?
N4 Zn1 2.023(2) . ?
N5 Zn1 2.002(2) 3_657 ?
O1 Zn1 1.977(2) . ?
O3 Zn1 1.934(2) . ?
O1W H2W 0.8200(10) . ?
O1W H1W 0.820(4) . ?
Zn1 N5 2.002(2) 3_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 C1 119.6(3) . . ?
C7 C2 C1 121.5(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 120(2) . . ?
C2 C3 H3 120(2) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 124(3) . . ?
C3 C4 H4 115(3) . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 C16 119.4(4) . 4_465 ?
C6 C5 C16 121.9(4) . 4_465 ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 120(3) . . ?
C7 C6 H6 118(3) . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 123(2) . . ?
C2 C7 H7 117(2) . . ?
O4 C8 O3 125.1(3) . . ?
O4 C8 C9 119.9(3) . . ?
O3 C8 C9 115.0(3) . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 C8 121.1(3) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C15 120.7(4) . . ?
C11 C12 C15 121.3(4) . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 120.4(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N1 C15 C12 109.7(3) . . ?
N1 C15 H15A 109.7 . . ?
C12 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C12 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N1 C16 C5 107.5(3) . 4_766 ?
N1 C16 H16A 110.2 . . ?
C5 C16 H16A 110.2 4_766 . ?
N1 C16 H16B 110.2 . . ?
C5 C16 H16B 110.2 4_766 . ?
H16A C16 H16B 108.5 . . ?
N4 C17 N3 111.7(3) . . ?
N4 C17 H17 124.2 . . ?
N3 C17 H17 124.2 . . ?
C19 C18 N3 106.7(3) . . ?
C19 C18 H18 126.7 . . ?
N3 C18 H18 126.7 . . ?
C18 C19 N4 110.1(3) . . ?
C18 C19 H19 124.9 . . ?
N4 C19 H19 124.9 . . ?
C25 C20 C21 121.0(3) . . ?
C25 C20 N3 119.2(3) . . ?
C21 C20 N3 119.7(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 N2 120.5(3) . . ?
C25 C24 N2 118.0(3) . . ?
C20 C25 C24 118.7(3) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C28 C26 N2 107.0(3) . . ?
C28 C26 H26 126.5 . . ?
N2 C26 H26 126.5 . . ?
N5 C27 N2 111.8(3) . . ?
N5 C27 H27 124.1 . . ?
N2 C27 H27 124.1 . . ?
C26 C28 N5 109.5(3) . . ?
C26 C28 H28 125.2 . . ?
N5 C28 H28 125.2 . . ?
C15 N1 C16 113.8(3) . . ?
C15 N1 H1 123.1 . . ?
C16 N1 H1 123.1 . . ?
C27 N2 C26 106.4(2) . . ?
C27 N2 C24 125.8(2) . . ?
C26 N2 C24 127.8(2) . . ?
C17 N3 C18 106.2(2) . . ?
C17 N3 C20 126.2(2) . . ?
C18 N3 C20 127.6(2) . . ?
C17 N4 C19 105.3(3) . . ?
C17 N4 Zn1 129.1(2) . . ?
C19 N4 Zn1 125.3(2) . . ?
C27 N5 C28 105.3(3) . . ?
C27 N5 Zn1 124.1(2) . 3_657 ?
C28 N5 Zn1 130.6(2) . 3_657 ?
C1 O1 Zn1 110.3(2) . . ?
C8 O3 Zn1 127.0(2) . . ?
H2W O1W H1W 114.6(2) . . ?
O3 Zn1 O1 105.90(10) . . ?
O3 Zn1 N5 120.65(10) . 3_657 ?
O1 Zn1 N5 108.71(10) . 3_657 ?
O3 Zn1 N4 95.35(10) . . ?
O1 Zn1 N4 112.41(10) . . ?
N5 Zn1 N4 113.21(10) 3_657 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1568822'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H50 Cd2 N10 O10'
_chemical_formula_weight         1247.86

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   P2(1)/c

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

_cell_length_a                   22.0684(9)
_cell_length_b                   17.0982(7)
_cell_length_c                   14.8533(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6660(10)
_cell_angle_gamma                90.00
_cell_volume                     5422.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      26.76

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            71705
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9536
_reflns_number_gt                7702
_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)+(0.1100P)²+12.6769P] 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         9536
_refine_ls_number_parameters     719
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          10.551
_refine_ls_shift/su_mean         0.015

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 0.4220(3) -0.0215(4) 0.1806(4) 0.0442(14) Uani 1 1 d . . .
C2 C 0.4036(3) -0.0188(3) 0.0760(4) 0.0423(13) Uani 1 1 d . . .
C3 C 0.3500(4) 0.0227(5) 0.0308(5) 0.084(3) Uani 1 1 d . . .
H3 H 0.3249 0.0458 0.0650 0.101 Uiso 1 1 calc R . .
C4 C 0.3346(5) 0.0292(6) -0.0650(5) 0.107(4) Uani 1 1 d . . .
H4 H 0.2992 0.0572 -0.0953 0.128 Uiso 1 1 calc R . .
C5 C 0.3725(4) -0.0066(5) -0.1174(4) 0.0631(19) Uani 1 1 d . . .
C6 C 0.4218(3) -0.0507(4) -0.0714(4) 0.0540(16) Uani 1 1 d . . .
H6 H 0.4454 -0.0776 -0.1051 0.065 Uiso 1 1 calc R . .
C7 C 0.4378(3) -0.0564(4) 0.0248(4) 0.0496(15) Uani 1 1 d . . .
H7 H 0.4723 -0.0862 0.0547 0.059 Uiso 1 1 calc R . .
C8 C 0.3616(4) 0.0051(7) -0.2209(6) 0.117(4) Uani 1 1 d D . .
H8A H 0.3632 0.0605 -0.2339 0.141 Uiso 1 1 calc R . .
H8B H 0.3950 -0.0203 -0.2417 0.141 Uiso 1 1 calc R . .
C9 C 0.2534(5) 0.0163(7) -0.2879(6) 0.108(4) Uani 1 1 d . . .
H9A H 0.2646 0.0700 -0.2704 0.130 Uiso 1 1 calc R . .
H9B H 0.2264 -0.0024 -0.2503 0.130 Uiso 1 1 calc R . .
C10 C 0.4087(2) 0.0947(3) 0.4898(4) 0.0357(12) Uani 1 1 d . . .
C11 C 0.3844(2) 0.1546(3) 0.5465(4) 0.0373(12) Uani 1 1 d . . .
C12 C 0.4032(3) 0.1534(4) 0.6420(4) 0.0456(14) Uani 1 1 d . . .
H12 H 0.4343 0.1189 0.6724 0.055 Uiso 1 1 calc R . .
C13 C 0.3756(3) 0.2038(4) 0.6927(4) 0.0502(15) Uani 1 1 d . . .
H13 H 0.3882 0.2024 0.7573 0.060 Uiso 1 1 calc R . .
C14 C 0.3299(3) 0.2563(3) 0.6494(4) 0.0434(13) Uani 1 1 d . . .
C15 C 0.3141(3) 0.2597(4) 0.5541(4) 0.0479(14) Uani 1 1 d . . .
H15 H 0.2849 0.2965 0.5239 0.057 Uiso 1 1 calc R . .
C16 C 0.3408(3) 0.2090(4) 0.5017(4) 0.0474(14) Uani 1 1 d . . .
H16 H 0.3295 0.2118 0.4370 0.057 Uiso 1 1 calc R . .
C17 C 0.2991(3) 0.3092(4) 0.7061(4) 0.0534(16) Uani 1 1 d . . .
H17A H 0.3311 0.3401 0.7480 0.064 Uiso 1 1 calc R . .
H17B H 0.2711 0.3449 0.6647 0.064 Uiso 1 1 calc R . .
C18 C 0.2041(3) 0.2437(5) 0.7087(5) 0.0629(18) Uani 1 1 d . . .
H18A H 0.2070 0.2083 0.6589 0.075 Uiso 1 1 calc R . .
H18B H 0.1802 0.2892 0.6812 0.075 Uiso 1 1 calc R . .
C19 C 0.7820(4) 0.5131(5) -0.1090(5) 0.0660(19) Uani 1 1 d . . .
C20 C 0.8393(4) 0.4774(5) -0.0780(5) 0.069(2) Uani 1 1 d . . .
H20 H 0.8577 0.4537 -0.1209 0.082 Uiso 1 1 calc R . .
C21 C 0.8705(3) 0.4759(4) 0.0152(5) 0.0594(18) Uani 1 1 d . . .
H21 H 0.9090 0.4507 0.0341 0.071 Uiso 1 1 calc R . .
C22 C 0.8448(3) 0.5116(4) 0.0809(4) 0.0488(15) Uani 1 1 d . . .
C23 C 0.7864(3) 0.5485(4) 0.0499(4) 0.0616(18) Uani 1 1 d . . .
H23 H 0.7681 0.5736 0.0919 0.074 Uiso 1 1 calc R . .
C24 C 0.7564(4) 0.5469(5) -0.0446(5) 0.075(2) Uani 1 1 d . . .
H24 H 0.7171 0.5700 -0.0645 0.090 Uiso 1 1 calc R . .
C25 C 0.8786(3) 0.5126(4) 0.1821(4) 0.0458(14) Uani 1 1 d . . .
C26 C 0.9166(2) 0.5848(3) 0.5368(4) 0.0408(13) Uani 1 1 d . . .
C27 C 0.8876(2) 0.6282(3) 0.6035(4) 0.0418(13) Uani 1 1 d . . .
C28 C 0.8493(3) 0.6912(4) 0.5753(4) 0.0613(18) Uani 1 1 d . . .
H28 H 0.8431 0.7092 0.5145 0.074 Uiso 1 1 calc R . .
C29 C 0.8196(3) 0.7287(4) 0.6347(5) 0.0641(19) Uani 1 1 d . . .
H29 H 0.7935 0.7711 0.6135 0.077 Uiso 1 1 calc R . .
C30 C 0.8287(3) 0.7033(4) 0.7256(4) 0.0510(15) Uani 1 1 d . . .
C31 C 0.8682(3) 0.6419(5) 0.7544(5) 0.068(2) Uani 1 1 d . . .
H31 H 0.8754 0.6244 0.8155 0.082 Uiso 1 1 calc R . .
C32 C 0.8973(3) 0.6057(4) 0.6952(4) 0.0586(17) Uani 1 1 d . . .
H32 H 0.9246 0.5645 0.7173 0.070 Uiso 1 1 calc R . .
C33 C 0.5760(2) 0.1141(3) 0.3773(4) 0.0370(12) Uani 1 1 d . . .
H33 H 0.6048 0.0794 0.4126 0.044 Uiso 1 1 calc R . .
C34 C 0.4914(3) 0.1649(5) 0.3003(6) 0.086(3) Uani 1 1 d . . .
H34 H 0.4490 0.1719 0.2719 0.104 Uiso 1 1 calc R . .
C35 C 0.5364(3) 0.2178(4) 0.2997(6) 0.082(3) Uani 1 1 d . . .
H35 H 0.5313 0.2664 0.2708 0.098 Uiso 1 1 calc R . .
C36 C 0.6523(2) 0.2199(3) 0.3683(4) 0.0368(12) Uani 1 1 d . . .
C37 C 0.6584(3) 0.2980(4) 0.3558(6) 0.0624(19) Uani 1 1 d . . .
H37 H 0.6229 0.3294 0.3379 0.075 Uiso 1 1 calc R . .
C38 C 0.7169(3) 0.3306(4) 0.3697(6) 0.065(2) Uani 1 1 d . . .
H38 H 0.7208 0.3840 0.3610 0.078 Uiso 1 1 calc R . .
C39 C 0.7696(2) 0.2854(3) 0.3962(4) 0.0400(13) Uani 1 1 d . . .
C40 C 0.7630(3) 0.2071(4) 0.4097(5) 0.0562(17) Uani 1 1 d . . .
H40 H 0.7984 0.1757 0.4283 0.067 Uiso 1 1 calc R . .
C41 C 0.8873(3) 0.2807(4) 0.4326(5) 0.0565(17) Uani 1 1 d . . .
H41 H 0.8940 0.2285 0.4495 0.068 Uiso 1 1 calc R . .
C42 C 0.9313(3) 0.3342(4) 0.4279(5) 0.0552(16) Uani 1 1 d . . .
H42 H 0.9741 0.3248 0.4413 0.066 Uiso 1 1 calc R . .
C43 C 0.8437(3) 0.3927(3) 0.3886(4) 0.0442(13) Uani 1 1 d . . .
H43 H 0.8134 0.4312 0.3694 0.053 Uiso 1 1 calc R . .
C44 C 1.0625(3) 0.6268(3) 0.3484(4) 0.0453(14) Uani 1 1 d . . .
H44 H 1.0902 0.5872 0.3750 0.054 Uiso 1 1 calc R . .
C45 C 0.9783(3) 0.6909(5) 0.2950(6) 0.080(2) Uani 1 1 d . . .
H45 H 0.9361 0.7045 0.2775 0.096 Uiso 1 1 calc R . .
C46 C 1.0263(3) 0.7375(5) 0.2864(6) 0.085(3) Uani 1 1 d . . .
H46 H 1.0231 0.7877 0.2616 0.102 Uiso 1 1 calc R . .
C47 C 1.1430(3) 0.7223(3) 0.3331(4) 0.0449(14) Uani 1 1 d . . .
C48 C 1.1915(3) 0.6701(4) 0.3438(6) 0.071(2) Uani 1 1 d . . .
H48 H 1.1830 0.6168 0.3399 0.085 Uiso 1 1 calc R . .
C49 C 1.1560(3) 0.8010(4) 0.3335(5) 0.0624(19) Uani 1 1 d . . .
H49 H 1.1234 0.8371 0.3233 0.075 Uiso 1 1 calc R . .
C50 C 0.4303(3) -0.1903(4) 0.4173(5) 0.0520(15) Uani 1 1 d . . .
H50 H 0.4725 -0.2035 0.4358 0.062 Uiso 1 1 calc R . .
C51 C 0.3819(3) -0.2407(4) 0.4120(5) 0.0534(16) Uani 1 1 d . . .
H51 H 0.3847 -0.2935 0.4272 0.064 Uiso 1 1 calc R . .
C52 C 0.3464(3) -0.1243(3) 0.3693(4) 0.0441(13) Uani 1 1 d . . .
H52 H 0.3187 -0.0832 0.3490 0.053 Uiso 1 1 calc R . .
C53 C 0.2652(2) -0.2256(3) 0.3615(4) 0.0400(13) Uani 1 1 d . . .
C54 C 0.2169(3) -0.1733(4) 0.3488(6) 0.064(2) Uani 1 1 d . . .
H54 H 0.2252 -0.1200 0.3505 0.077 Uiso 1 1 calc R . .
C55 C 0.2532(3) -0.3043(4) 0.3601(6) 0.067(2) Uani 1 1 d . . .
H55 H 0.2859 -0.3403 0.3701 0.081 Uiso 1 1 calc R . .
C56 C 0.7041(3) 0.1741(4) 0.3959(5) 0.0575(18) Uani 1 1 d . . .
H56 H 0.7000 0.1208 0.4056 0.069 Uiso 1 1 calc R . .
Cd1 Cd 0.944762(17) 0.52032(2) 0.36881(3) 0.03462(15) Uani 1 1 d . . .
Cd2 Cd 0.455835(17) -0.00298(2) 0.37105(2) 0.03012(14) Uani 1 1 d . . .
N1 N 0.3031(5) -0.0255(5) -0.2720(5) 0.159(6) Uani 1 1 d D . .
H1 H 0.3010 -0.0727 -0.2924 0.191 Uiso 1 1 calc R . .
N2 N 0.2647(2) 0.2667(3) 0.7588(3) 0.0390(11) Uani 1 1 d . . .
H2 H 0.2796 0.2558 0.8167 0.047 Uiso 1 1 calc R . .
N3 N 0.4075(2) -0.1172(3) 0.3912(3) 0.0433(11) Uani 1 1 d . . .
N4 N 0.3285(2) -0.1982(3) 0.3798(3) 0.0414(11) Uani 1 1 d . . .
N5 N 0.5164(2) 0.0998(3) 0.3483(3) 0.0420(11) Uani 1 1 d . . .
N6 N 0.5911(2) 0.1853(3) 0.3504(3) 0.0410(11) Uani 1 1 d . . .
N7 N 0.8308(2) 0.3186(3) 0.4073(3) 0.0420(11) Uani 1 1 d . . .
N8 N 0.9033(2) 0.4041(3) 0.4005(3) 0.0443(11) Uani 1 1 d . . .
N9 N 1.0014(2) 0.6212(3) 0.3330(3) 0.0467(12) Uani 1 1 d . . .
N10 N 1.0805(2) 0.6959(3) 0.3215(3) 0.0458(12) Uani 1 1 d . . .
O1 O 0.4687(2) -0.0594(3) 0.2208(3) 0.0566(11) Uani 1 1 d . . .
O2 O 0.3893(2) 0.0167(3) 0.2243(3) 0.0517(11) Uani 1 1 d . . .
O3 O 0.3836(2) 0.0890(3) 0.4052(3) 0.0579(12) Uani 1 1 d . . .
O4 O 0.45290(18) 0.0506(2) 0.5293(3) 0.0483(10) Uani 1 1 d . . .
O5 O 0.8992(2) 0.6016(3) 0.4530(3) 0.0633(12) Uani 1 1 d . . .
O6 O 0.95709(19) 0.5336(3) 0.5688(3) 0.0597(12) Uani 1 1 d . . .
O7 O 0.9300(2) 0.4777(3) 0.2075(3) 0.0593(12) Uani 1 1 d . . .
O8 O 0.8548(2) 0.5487(3) 0.2380(3) 0.0569(11) Uani 1 1 d . . .
O9 O 0.2610(3) 0.5001(3) 0.7350(5) 0.0766(16) Uani 1 1 d D . .
O11 O 0.9698(9) 0.6513(9) 0.0085(12) 0.376(15) Uani 1 1 d D . .
H6W H 0.974(3) 0.658(6) 0.0643(17) 0.31(13) Uiso 1 1 d D . .
H5W H 0.9939(17) 0.619(2) -0.004(3) 0.000(9) Uiso 1 1 d D . .
H1W H 0.2291(13) 0.477(3) 0.739(6) 0.09(3) Uiso 1 1 d D . .
H2W H 0.2937(12) 0.477(4) 0.758(7) 0.14(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 O1 1.236(7) . ?
C1 O2 1.268(8) . ?
C1 C2 1.503(8) . ?
C1 Cd2 2.756(6) . ?
C2 C7 1.362(8) . ?
C2 C3 1.396(10) . ?
C3 C4 1.381(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(10) . ?
C5 C8 1.509(10) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.4210(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.278(12) . ?
C9 C19 1.533(10) 2_644 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O3 1.243(6) . ?
C10 O4 1.255(6) . ?
C10 C11 1.508(7) . ?
C11 C12 1.374(7) . ?
C11 C16 1.383(8) . ?
C12 C13 1.383(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(8) . ?
C14 C17 1.509(8) . ?
C15 C16 1.392(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N2 1.420(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.412(7) . ?
C18 C30 1.520(8) 2_646 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.356(10) . ?
C19 C20 1.376(11) . ?
C19 C9 1.533(10) 2_654 ?
C20 C21 1.381(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(9) . ?
C22 C25 1.500(8) . ?
C23 C24 1.393(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O7 1.253(8) . ?
C25 O8 1.253(8) . ?
C26 O5 1.241(7) . ?
C26 O6 1.255(7) . ?
C26 C27 1.504(8) . ?
C27 C28 1.368(8) . ?
C27 C32 1.378(8) . ?
C28 C29 1.383(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(9) . ?
C30 C18 1.520(8) 2_656 ?
C31 C32 1.362(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.299(7) . ?
C33 N6 1.350(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.344(9) . ?
C34 N5 1.362(8) . ?
C34 H34 0.9300 . ?
C35 N6 1.369(8) . ?
C35 H35 0.9300 . ?
C36 C56 1.361(8) . ?
C36 C37 1.360(8) . ?
C36 N6 1.435(6) . ?
C37 C38 1.373(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(8) . ?
C39 N7 1.436(7) . ?
C40 C56 1.383(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.347(8) . ?
C41 N7 1.370(7) . ?
C41 H41 0.9300 . ?
C42 N8 1.359(8) . ?
C42 H42 0.9300 . ?
C43 N8 1.297(7) . ?
C43 N7 1.343(7) . ?
C43 H43 0.9300 . ?
C44 N9 1.313(7) . ?
C44 N10 1.340(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.357(9) . ?
C45 N9 1.361(9) . ?
C45 H45 0.9300 . ?
C46 N10 1.375(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(9) . ?
C47 C49 1.375(9) . ?
C47 N10 1.420(7) . ?
C48 C55 1.391(8) 1_665 ?
C48 H48 0.9300 . ?
C49 C54 1.377(8) 1_665 ?
C49 H49 0.9300 . ?
C50 C51 1.358(8) . ?
C50 N3 1.366(8) . ?
C50 H50 0.9300 . ?
C51 N4 1.365(7) . ?
C51 H51 0.9300 . ?
C52 N3 1.312(7) . ?
C52 N4 1.344(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(8) . ?
C53 C55 1.371(8) . ?
C53 N4 1.432(7) . ?
C54 C49 1.377(8) 1_445 ?
C54 H54 0.9300 . ?
C55 C48 1.391(8) 1_445 ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
Cd1 O5 2.267(4) . ?
Cd1 N9 2.271(5) . ?
Cd1 N8 2.286(5) . ?
Cd1 O6 2.320(4) 3_766 ?
Cd1 O7 2.445(5) . ?
Cd1 O8 2.449(4) . ?
Cd2 N3 2.281(4) . ?
Cd2 N5 2.283(4) . ?
Cd2 O2 2.324(4) . ?
Cd2 O4 2.324(4) 3_656 ?
Cd2 O3 2.383(4) . ?
Cd2 O1 2.513(4) . ?
Cd2 O4 2.539(4) . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O4 Cd2 2.324(4) 3_656 ?
O6 Cd1 2.320(4) 3_766 ?
O9 H1W 0.8200(10) . ?
O9 H2W 0.8200(12) . ?
O11 H6W 0.8200(11) . ?
O11 H5W 0.8201(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 122.4(5) . . ?
O1 C1 C2 119.3(6) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 Cd2 65.7(3) . . ?
O2 C1 Cd2 57.0(3) . . ?
C2 C1 Cd2 171.6(4) . . ?
C7 C2 C3 119.6(6) . . ?
C7 C2 C1 121.3(6) . . ?
C3 C2 C1 119.2(6) . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 C8 119.2(7) . . ?
C4 C5 C8 122.6(7) . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 120.6(6) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C5 112.6(7) . . ?
N1 C8 H8A 109.1 . . ?
C5 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C5 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C19 111.2(8) . 2_644 ?
N1 C9 H9A 109.4 . . ?
C19 C9 H9A 109.4 2_644 . ?
N1 C9 H9B 109.4 . . ?
C19 C9 H9B 109.4 2_644 . ?
H9A C9 H9B 108.0 . . ?
O3 C10 O4 121.4(5) . . ?
O3 C10 C11 119.2(5) . . ?
O4 C10 C11 119.4(5) . . ?
C12 C11 C16 119.9(5) . . ?
C12 C11 C10 120.6(5) . . ?
C16 C11 C10 119.4(5) . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C17 121.2(6) . . ?
C13 C14 C17 120.6(5) . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N2 C17 C14 112.3(5) . . ?
N2 C17 H17A 109.1 . . ?
C14 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
C14 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C30 109.2(5) . 2_646 ?
N2 C18 H18A 109.8 . . ?
C30 C18 H18A 109.8 2_646 . ?
N2 C18 H18B 109.8 . . ?
C30 C18 H18B 109.8 2_646 . ?
H18A C18 H18B 108.3 . . ?
C24 C19 C20 117.7(6) . . ?
C24 C19 C9 119.4(8) . 2_654 ?
C20 C19 C9 122.9(8) . 2_654 ?
C19 C20 C21 121.8(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 118.2(6) . . ?
C21 C22 C25 121.4(6) . . ?
C23 C22 C25 120.4(6) . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C19 C24 C23 122.8(7) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
O7 C25 O8 122.3(6) . . ?
O7 C25 C22 118.7(6) . . ?
O8 C25 C22 119.0(6) . . ?
O5 C26 O6 123.5(6) . . ?
O5 C26 C27 118.2(5) . . ?
O6 C26 C27 118.4(5) . . ?
C28 C27 C32 116.9(6) . . ?
C28 C27 C26 121.3(5) . . ?
C32 C27 C26 121.9(5) . . ?
C27 C28 C29 121.7(6) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.1(6) . . ?
C31 C30 C18 121.3(6) . 2_656 ?
C29 C30 C18 120.6(6) . 2_656 ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 122.1(6) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
N5 C33 N6 112.2(5) . . ?
N5 C33 H33 123.9 . . ?
N6 C33 H33 123.9 . . ?
C35 C34 N5 110.5(6) . . ?
C35 C34 H34 124.7 . . ?
N5 C34 H34 124.7 . . ?
C34 C35 N6 106.0(6) . . ?
C34 C35 H35 127.0 . . ?
N6 C35 H35 127.0 . . ?
C56 C36 C37 120.1(5) . . ?
C56 C36 N6 119.9(5) . . ?
C37 C36 N6 120.0(5) . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 N7 120.1(5) . . ?
C38 C39 N7 121.1(5) . . ?
C39 C40 C56 120.5(6) . . ?
C39 C40 H40 119.7 . . ?
C56 C40 H40 119.7 . . ?
C42 C41 N7 106.4(5) . . ?
C42 C41 H41 126.8 . . ?
N7 C41 H41 126.8 . . ?
C41 C42 N8 109.5(5) . . ?
C41 C42 H42 125.3 . . ?
N8 C42 H42 125.3 . . ?
N8 C43 N7 111.9(5) . . ?
N8 C43 H43 124.0 . . ?
N7 C43 H43 124.0 . . ?
N9 C44 N10 112.4(5) . . ?
N9 C44 H44 123.8 . . ?
N10 C44 H44 123.8 . . ?
C46 C45 N9 109.5(6) . . ?
C46 C45 H45 125.2 . . ?
N9 C45 H45 125.2 . . ?
C45 C46 N10 106.6(6) . . ?
C45 C46 H46 126.7 . . ?
N10 C46 H46 126.7 . . ?
C48 C47 C49 118.7(5) . . ?
C48 C47 N10 120.9(5) . . ?
C49 C47 N10 120.4(5) . . ?
C47 C48 C55 121.1(6) . 1_665 ?
C47 C48 H48 119.4 . . ?
C55 C48 H48 119.4 1_665 . ?
C47 C49 C54 120.4(6) . 1_665 ?
C47 C49 H49 119.8 . . ?
C54 C49 H49 119.8 1_665 . ?
C51 C50 N3 109.7(5) . . ?
C51 C50 H50 125.2 . . ?
N3 C50 H50 125.2 . . ?
C50 C51 N4 106.3(5) . . ?
C50 C51 H51 126.9 . . ?
N4 C51 H51 126.9 . . ?
N3 C52 N4 111.9(5) . . ?
N3 C52 H52 124.1 . . ?
N4 C52 H52 124.1 . . ?
C54 C53 C55 119.9(5) . . ?
C54 C53 N4 120.1(5) . . ?
C55 C53 N4 120.0(5) . . ?
C53 C54 C49 120.6(6) . 1_445 ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 1_445 . ?
C53 C55 C48 119.2(6) . 1_445 ?
C53 C55 H55 120.4 . . ?
C48 C55 H55 120.4 1_445 . ?
C36 C56 C40 119.8(5) . . ?
C36 C56 H56 120.1 . . ?
C40 C56 H56 120.1 . . ?
O5 Cd1 N9 90.61(18) . . ?
O5 Cd1 N8 99.34(18) . . ?
N9 Cd1 N8 168.92(18) . . ?
O5 Cd1 O6 121.52(17) . 3_766 ?
N9 Cd1 O6 83.21(17) . 3_766 ?
N8 Cd1 O6 87.40(17) . 3_766 ?
O5 Cd1 O7 139.04(17) . . ?
N9 Cd1 O7 86.64(17) . . ?
N8 Cd1 O7 88.98(17) . . ?
O6 Cd1 O7 98.73(16) 3_766 . ?
O5 Cd1 O8 86.12(16) . . ?
N9 Cd1 O8 92.72(16) . . ?
N8 Cd1 O8 92.81(16) . . ?
O6 Cd1 O8 151.98(16) 3_766 . ?
O7 Cd1 O8 53.28(15) . . ?
N3 Cd2 N5 171.38(17) . . ?
N3 Cd2 O2 92.39(16) . . ?
N5 Cd2 O2 90.25(16) . . ?
N3 Cd2 O4 88.57(16) . 3_656 ?
N5 Cd2 O4 85.32(15) . 3_656 ?
O2 Cd2 O4 152.66(15) . 3_656 ?
N3 Cd2 O3 100.20(17) . . ?
N5 Cd2 O3 88.37(18) . . ?
O2 Cd2 O3 78.80(14) . . ?
O4 Cd2 O3 127.89(14) 3_656 . ?
N3 Cd2 O1 87.13(16) . . ?
N5 Cd2 O1 87.82(16) . . ?
O2 Cd2 O1 53.78(14) . . ?
O4 Cd2 O1 99.03(14) 3_656 . ?
O3 Cd2 O1 132.39(13) . . ?
N3 Cd2 O4 93.72(15) . . ?
N5 Cd2 O4 90.71(16) . . ?
O2 Cd2 O4 131.14(14) . . ?
O4 Cd2 O4 75.97(14) 3_656 . ?
O3 Cd2 O4 52.41(13) . . ?
O1 Cd2 O4 174.89(12) . . ?
N3 Cd2 C1 91.27(17) . . ?
N5 Cd2 C1 87.33(17) . . ?
O2 Cd2 C1 27.25(17) . . ?
O4 Cd2 C1 125.43(17) 3_656 . ?
O3 Cd2 C1 105.79(17) . . ?
O1 Cd2 C1 26.62(16) . . ?
O4 Cd2 C1 158.18(16) . . ?
C9 N1 C8 120.9(9) . . ?
C9 N1 H1 119.5 . . ?
C8 N1 H1 119.5 . . ?
C18 N2 C17 114.8(5) . . ?
C18 N2 H2 122.6 . . ?
C17 N2 H2 122.6 . . ?
C52 N3 C50 105.5(5) . . ?
C52 N3 Cd2 122.2(4) . . ?
C50 N3 Cd2 132.1(4) . . ?
C52 N4 C51 106.7(5) . . ?
C52 N4 C53 125.9(5) . . ?
C51 N4 C53 127.4(5) . . ?
C33 N5 C34 105.1(5) . . ?
C33 N5 Cd2 132.6(4) . . ?
C34 N5 Cd2 122.2(4) . . ?
C33 N6 C35 106.1(5) . . ?
C33 N6 C36 127.5(5) . . ?
C35 N6 C36 126.4(5) . . ?
C43 N7 C41 106.1(5) . . ?
C43 N7 C39 126.2(5) . . ?
C41 N7 C39 127.6(5) . . ?
C43 N8 C42 106.1(5) . . ?
C43 N8 Cd1 123.2(4) . . ?
C42 N8 Cd1 130.6(4) . . ?
C44 N9 C45 105.6(5) . . ?
C44 N9 Cd1 128.0(4) . . ?
C45 N9 Cd1 126.3(4) . . ?
C44 N10 C46 105.9(5) . . ?
C44 N10 C47 126.6(5) . . ?
C46 N10 C47 127.4(5) . . ?
C1 O1 Cd2 87.7(4) . . ?
C1 O2 Cd2 95.7(4) . . ?
C10 O3 Cd2 96.7(3) . . ?
C10 O4 Cd2 162.6(4) . 3_656 ?
C10 O4 Cd2 89.0(3) . . ?
Cd2 O4 Cd2 104.03(14) 3_656 . ?
C26 O5 Cd1 110.1(4) . . ?
C26 O6 Cd1 158.6(4) . 3_766 ?
C25 O7 Cd1 92.3(4) . . ?
C25 O8 Cd1 92.1(4) . . ?
H1W O9 H2W 114.6(2) . . ?
H6W O11 H5W 114.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.514
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.133
