# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_98
_database_code_depnum_ccdc_archive 'CCDC 1058540'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 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 H23 N3 O7 Zn'
_chemical_formula_weight         578.86

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'
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                   29.139(18)
_cell_length_b                   8.292(6)
_cell_length_c                   22.798(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.970(11)
_cell_angle_gamma                90.00
_cell_volume                     5488(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      28.81

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   sadabs


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 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            17578
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.81
_reflns_number_total             6927
_reflns_number_gt                4566
_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)+(0.0646P)²+6.4054P] 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         6927
_refine_ls_number_parameters     337
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.03400(12) 0.3651(4) 0.59575(14) 0.0402(8) Uani 1 1 d . . 1
C2 C 1.06154(13) 0.2985(5) 0.64788(16) 0.0471(9) Uani 1 1 d . . 1
C3 C 1.04652(13) 0.1665(5) 0.67747(16) 0.0497(10) Uani 1 1 d . . 1
H3 H 1.0181 0.1209 0.6654 0.060 Uiso 1 1 calc R . 1
C4 C 1.07271(14) 0.1008(5) 0.72458(18) 0.0585(12) Uani 1 1 d . . 1
H4 H 1.0621 0.0104 0.7434 0.070 Uiso 1 1 calc R . 1
C5 C 1.11427(14) 0.1673(6) 0.74398(18) 0.0602(12) Uani 1 1 d . . 1
C6 C 1.12928(15) 0.3001(6) 0.7149(2) 0.0753(16) Uani 1 1 d . . 1
H6 H 1.1574 0.3470 0.7275 0.090 Uiso 1 1 calc R . 1
C7 C 1.10333(15) 0.3640(5) 0.66744(18) 0.0660(14) Uani 1 1 d . . 1
H7 H 1.1142 0.4533 0.6482 0.079 Uiso 1 1 calc R . 1
C8 C 1.18939(14) 0.1109(6) 0.79740(18) 0.0605(12) Uani 1 1 d D . 1
C9 C 1.21290(17) 0.1362(7) 0.8502(2) 0.0811(16) Uani 1 1 d . . 1
H9 H 1.1972 0.1485 0.8837 0.097 Uiso 1 1 calc R . 1
C10 C 1.2610(2) 0.1439(8) 0.8544(3) 0.101(2) Uani 1 1 d . . 1
H10 H 1.2773 0.1602 0.8908 0.122 Uiso 1 1 calc R . 1
C11 C 1.2837(2) 0.1278(8) 0.8058(4) 0.110(3) Uani 1 1 d . . 1
H11 H 1.3156 0.1378 0.8085 0.132 Uiso 1 1 calc R . 1
C12 C 1.2610(2) 0.0981(10) 0.7544(4) 0.120(3) Uani 1 1 d . . 1
H12 H 1.2771 0.0844 0.7212 0.143 Uiso 1 1 calc R . 1
C13 C 1.21459(19) 0.0874(8) 0.7494(2) 0.0931(19) Uani 1 1 d D . 1
H13 H 1.1992 0.0638 0.7130 0.112 Uiso 1 1 calc R . 1
C14 C 1.11992(13) 0.0006(5) 0.83284(17) 0.0550(11) Uani 1 1 d . . 1
C15 C 1.08459(14) 0.0574(5) 0.86261(17) 0.0528(10) Uani 1 1 d . . 1
H15 H 1.0755 0.1646 0.8584 0.063 Uiso 1 1 calc R . 1
C16 C 1.06251(13) -0.0436(5) 0.89877(16) 0.0465(9) Uani 1 1 d . . 1
H16 H 1.0380 -0.0048 0.9182 0.056 Uiso 1 1 calc R . 1
C17 C 1.07632(12) -0.2020(5) 0.90665(15) 0.0407(8) Uani 1 1 d . . 1
C18 C 1.11314(13) -0.2565(5) 0.87812(17) 0.0551(11) Uani 1 1 d . . 1
H18 H 1.1235 -0.3618 0.8838 0.066 Uiso 1 1 calc R . 1
C19 C 1.13476(14) -0.1550(6) 0.84100(19) 0.0633(13) Uani 1 1 d . . 1
H19 H 1.1594 -0.1926 0.8215 0.076 Uiso 1 1 calc R . 1
C20 C 1.05067(12) -0.3144(4) 0.94265(15) 0.0384(8) Uani 1 1 d . . 1
C21 C 0.91457(16) 0.1095(6) 0.4428(2) 0.0742(15) Uani 1 1 d . A 1
H21 H 0.9429 0.0923 0.4279 0.089 Uiso 1 1 calc R A 1
C22 C 0.87798(17) 0.0139(7) 0.4230(2) 0.0837(17) Uani 1 1 d . A 1
H22 H 0.8819 -0.0661 0.3953 0.100 Uiso 1 1 calc R A 1
C23 C 0.83677(15) 0.0349(5) 0.44333(17) 0.0560(12) Uani 1 1 d . A 1
C24 C 0.83328(14) 0.1540(6) 0.4836(2) 0.0696(14) Uani 1 1 d . A 1
H24 H 0.8052 0.1730 0.4988 0.084 Uiso 1 1 calc R A 1
C25 C 0.87087(13) 0.2468(6) 0.50207(18) 0.0555(11) Uani 1 1 d . A 1
H25 H 0.8676 0.3278 0.5296 0.067 Uiso 1 1 calc R A 1
C26 C 0.79792(15) -0.2491(6) 0.5015(2) 0.0751(15) Uani 1 1 d . B 1
H26A H 0.8276 -0.2056 0.5162 0.090 Uiso 1 1 calc R B 1
H26B H 0.8032 -0.3380 0.4753 0.090 Uiso 1 1 calc R B 1
C27 C 0.77311(15) -0.3091(7) 0.5520(2) 0.0808(17) Uani 1 1 d . . 1
H27A H 0.7913 -0.3920 0.5731 0.097 Uiso 1 1 calc R . 1
H27B H 0.7689 -0.2212 0.5791 0.097 Uiso 1 1 calc R . 1
C28 C 0.79543(17) -0.0631(7) 0.42175(19) 0.0761(16) Uani 1 1 d . A 1
H28A H 0.7746 0.0036 0.3967 0.091 Uiso 1 1 calc R A 1
H28B H 0.8052 -0.1522 0.3983 0.091 Uiso 1 1 calc R A 1
N1 N 1.14118(11) 0.1011(5) 0.79252(16) 0.0714(13) Uani 1 1 d . . 1
N2 N 0.91132(10) 0.2243(3) 0.48195(12) 0.0376(7) Uani 1 1 d . A 1
N3 N 0.77138(12) -0.1254(5) 0.46936(15) 0.0665(11) Uani 1 1 d . . 1
O1 O 1.06715(9) -0.4518(3) 0.95247(11) 0.0481(6) Uani 1 1 d . . 1
O2 O 1.01367(8) -0.2635(3) 0.95981(11) 0.0472(6) Uani 1 1 d . . 1
O3 O 1.05028(9) 0.4861(3) 0.57169(10) 0.0497(7) Uani 1 1 d . . 1
O4 O 0.99718(9) 0.2979(3) 0.57875(10) 0.0498(7) Uani 1 1 d . . 1
OW1 O 1.0379(4) 0.5207(18) 0.7845(6) 0.348(6) Uiso 1 1 d . C 1
OW2 O 1.0877(6) -0.297(2) 0.7129(8) 0.469(9) Uiso 1 1 d . D 1
OW3 O 1.0212(6) -0.3515(18) 0.7180(7) 0.401(9) Uiso 1 1 d . E 1
Zn1 Zn 0.964505(12) 0.37684(4) 0.502473(15) 0.02824(12) Uani 1 1 d . . 1


_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 O4 1.241(4) . ?
C1 O3 1.256(4) . ?
C1 C2 1.482(5) . ?
C2 C7 1.372(5) . ?
C2 C3 1.377(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(6) . ?
C5 N1 1.411(5) . ?
C6 C7 1.371(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.349(6) . ?
C8 C13 1.383(6) . ?
C8 N1 1.402(5) . ?
C9 C10 1.398(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.345(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.318(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.350(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.365(6) . ?
C14 C19 1.369(6) . ?
C14 N1 1.422(5) . ?
C15 C16 1.374(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(5) . ?
C17 C20 1.486(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O1 1.249(4) . ?
C20 O2 1.252(4) . ?
C21 N2 1.314(5) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.336(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(6) . ?
C23 C28 1.500(5) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.315(5) . ?
C25 H25 0.9300 . ?
C26 N3 1.445(6) . ?
C26 C27 1.497(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N3 1.450(5) 7_646 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N3 1.438(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N2 Zn1 2.024(3) . ?
N3 C27 1.450(5) 7_646 ?
O1 Zn1 2.022(3) 2_746 ?
O2 Zn1 2.030(3) 6_556 ?
O3 Zn1 2.052(2) 5_766 ?
O4 Zn1 2.018(2) . ?
Zn1 O1 2.022(3) 2_766 ?
Zn1 O2 2.030(3) 6 ?
Zn1 O3 2.052(2) 5_766 ?
Zn1 Zn1 2.9161(15) 5_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 O3 124.8(3) . . ?
O4 C1 C2 118.5(3) . . ?
O3 C1 C2 116.7(3) . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 N1 120.8(3) . . ?
C6 C5 N1 120.8(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 N1 120.5(4) . . ?
C13 C8 N1 121.7(4) . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C15 C14 C19 120.0(4) . . ?
C15 C14 N1 120.6(4) . . ?
C19 C14 N1 119.3(4) . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C20 120.3(4) . . ?
C16 C17 C20 120.9(3) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O1 C20 O2 125.4(3) . . ?
O1 C20 C17 117.9(3) . . ?
O2 C20 C17 116.7(3) . . ?
N2 C21 C22 122.8(4) . . ?
N2 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 116.9(4) . . ?
C22 C23 C28 122.4(5) . . ?
C24 C23 C28 120.7(4) . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N2 C25 C24 121.9(4) . . ?
N2 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
N3 C26 C27 110.7(4) . . ?
N3 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N3 C27 C26 110.1(4) 7_646 . ?
N3 C27 H27A 109.6 7_646 . ?
C26 C27 H27A 109.6 . . ?
N3 C27 H27B 109.6 7_646 . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
N3 C28 C23 112.2(3) . . ?
N3 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C8 N1 C5 121.6(3) . . ?
C8 N1 C14 118.2(3) . . ?
C5 N1 C14 119.4(3) . . ?
C21 N2 C25 117.4(3) . . ?
C21 N2 Zn1 120.7(3) . . ?
C25 N2 Zn1 121.5(3) . . ?
C28 N3 C26 111.3(4) . . ?
C28 N3 C27 111.2(3) . 7_646 ?
C26 N3 C27 109.2(4) . 7_646 ?
C20 O1 Zn1 123.1(2) . 2_746 ?
C20 O2 Zn1 131.0(2) . 6_556 ?
C1 O3 Zn1 137.9(2) . 5_766 ?
C1 O4 Zn1 117.0(2) . . ?
O4 Zn1 O1 89.55(12) . 2_766 ?
O4 Zn1 N2 106.93(11) . . ?
O1 Zn1 N2 100.53(12) 2_766 . ?
O4 Zn1 O2 87.87(12) . 6 ?
O1 Zn1 O2 160.11(10) 2_766 6 ?
N2 Zn1 O2 99.09(12) . 6 ?
O4 Zn1 O3 159.97(10) . 5_766 ?
O1 Zn1 O3 87.54(12) 2_766 5_766 ?
N2 Zn1 O3 93.08(11) . 5_766 ?
O2 Zn1 O3 88.18(12) 6 5_766 ?
O4 Zn1 Zn1 88.69(8) . 5_766 ?
O1 Zn1 Zn1 83.34(9) 2_766 5_766 ?
N2 Zn1 Zn1 163.84(8) . 5_766 ?
O2 Zn1 Zn1 76.90(8) 6 5_766 ?
O3 Zn1 Zn1 71.29(8) 5_766 5_766 ?

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
O4 C1 C2 C7 177.6(4) . . . . ?
O3 C1 C2 C7 -1.8(6) . . . . ?
O4 C1 C2 C3 -0.9(6) . . . . ?
O3 C1 C2 C3 179.7(4) . . . . ?
C7 C2 C3 C4 -0.9(7) . . . . ?
C1 C2 C3 C4 177.7(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C3 C4 C5 N1 179.6(5) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
N1 C5 C6 C7 179.6(5) . . . . ?
C5 C6 C7 C2 0.5(9) . . . . ?
C3 C2 C7 C6 0.0(8) . . . . ?
C1 C2 C7 C6 -178.5(5) . . . . ?
C13 C8 C9 C10 2.4(8) . . . . ?
N1 C8 C9 C10 179.3(5) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 C12 -2.8(11) . . . . ?
C10 C11 C12 C13 1.7(12) . . . . ?
C11 C12 C13 C8 1.5(11) . . . . ?
C9 C8 C13 C12 -3.5(9) . . . . ?
N1 C8 C13 C12 179.6(6) . . . . ?
C19 C14 C15 C16 -2.9(6) . . . . ?
N1 C14 C15 C16 176.1(4) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C15 C16 C17 C20 -176.0(3) . . . . ?
C16 C17 C18 C19 -1.9(6) . . . . ?
C20 C17 C18 C19 175.0(4) . . . . ?
C15 C14 C19 C18 1.8(7) . . . . ?
N1 C14 C19 C18 -177.2(4) . . . . ?
C17 C18 C19 C14 0.6(7) . . . . ?
C18 C17 C20 O1 9.4(5) . . . . ?
C16 C17 C20 O1 -173.8(3) . . . . ?
C18 C17 C20 O2 -169.4(3) . . . . ?
C16 C17 C20 O2 7.4(5) . . . . ?
N2 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C21 C22 C23 C28 178.1(5) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C28 C23 C24 C25 -178.1(4) . . . . ?
C23 C24 C25 N2 -0.2(7) . . . . ?
N3 C26 C27 N3 59.2(6) . . . 7_646 ?
C22 C23 C28 N3 132.1(6) . . . . ?
C24 C23 C28 N3 -50.0(6) . . . . ?
C9 C8 N1 C5 142.0(5) . . . . ?
C13 C8 N1 C5 -41.2(7) . . . . ?
C9 C8 N1 C14 -47.8(7) . . . . ?
C13 C8 N1 C14 129.0(5) . . . . ?
C4 C5 N1 C8 149.9(5) . . . . ?
C6 C5 N1 C8 -29.8(8) . . . . ?
C4 C5 N1 C14 -20.2(7) . . . . ?
C6 C5 N1 C14 160.1(5) . . . . ?
C15 C14 N1 C8 130.6(5) . . . . ?
C19 C14 N1 C8 -50.4(6) . . . . ?
C15 C14 N1 C5 -59.0(6) . . . . ?
C19 C14 N1 C5 120.1(5) . . . . ?
C22 C21 N2 C25 -0.4(8) . . . . ?
C22 C21 N2 Zn1 -173.1(4) . . . . ?
C24 C25 N2 C21 0.5(6) . . . . ?
C24 C25 N2 Zn1 173.1(3) . . . . ?
C23 C28 N3 C26 -69.8(6) . . . . ?
C23 C28 N3 C27 168.3(5) . . . 7_646 ?
C27 C26 N3 C28 178.3(4) . . . . ?
C27 C26 N3 C27 -58.7(6) . . . 7_646 ?
O2 C20 O1 Zn1 1.4(5) . . . 2_746 ?
C17 C20 O1 Zn1 -177.3(2) . . . 2_746 ?
O1 C20 O2 Zn1 -5.3(6) . . . 6_556 ?
C17 C20 O2 Zn1 173.5(2) . . . 6_556 ?
O4 C1 O3 Zn1 -6.4(7) . . . 5_766 ?
C2 C1 O3 Zn1 173.0(3) . . . 5_766 ?
O3 C1 O4 Zn1 6.1(5) . . . . ?
C2 C1 O4 Zn1 -173.3(3) . . . . ?
C1 O4 Zn1 O1 -86.8(3) . . . 2_766 ?
C1 O4 Zn1 N2 172.4(3) . . . . ?
C1 O4 Zn1 O2 73.5(3) . . . 6 ?
C1 O4 Zn1 O3 -5.2(5) . . . 5_766 ?
C1 O4 Zn1 Zn1 -3.4(3) . . . 5_766 ?
C21 N2 Zn1 O4 -100.2(4) . . . . ?
C25 N2 Zn1 O4 87.4(3) . . . . ?
C21 N2 Zn1 O1 167.1(4) . . . 2_766 ?
C25 N2 Zn1 O1 -5.3(3) . . . 2_766 ?
C21 N2 Zn1 O2 -9.6(4) . . . 6 ?
C25 N2 Zn1 O2 178.0(3) . . . 6 ?
C21 N2 Zn1 O3 79.0(4) . . . 5_766 ?
C25 N2 Zn1 O3 -93.4(3) . . . 5_766 ?
C21 N2 Zn1 Zn1 64.5(5) . . . 5_766 ?
C25 N2 Zn1 Zn1 -107.9(4) . . . 5_766 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        28.81
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_126
_database_code_depnum_ccdc_archive 'CCDC 1058542'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H54 N10 O9 Zn Zn'
_chemical_formula_weight         1382.03

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'
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                   9.3089(6)
_cell_length_b                   50.079(3)
_cell_length_c                   14.5655(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9530(10)
_cell_angle_gamma                90.00
_cell_volume                     6459.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 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            39615
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         28.28
_reflns_number_total             15572
_reflns_number_gt                7850
_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)+(0.0817P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15572
_refine_ls_number_parameters     869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn -0.50553(6) 0.352565(10) 0.17268(3) 0.04051(15) Uani 1 1 d . . 1
Zn1 Zn 0.33689(5) 0.064435(11) 0.51468(3) 0.04243(16) Uani 1 1 d . . 1
O3 O -0.4731(4) 0.35957(6) 0.0001(2) 0.0509(8) Uani 1 1 d . . 1
N2 N -0.5270(4) 0.43143(7) 0.2469(2) 0.0390(8) Uani 1 1 d . . 1
O4 O -0.6193(3) 0.33359(6) 0.05590(19) 0.0464(7) Uani 1 1 d . . 1
O7 O 1.1273(3) 0.07212(7) 1.4379(2) 0.0582(9) Uani 1 1 d . . 1
O5 O 0.3538(3) 0.06351(7) 0.64859(19) 0.0553(9) Uani 1 1 d . . 1
N8 N 0.5326(4) 0.10059(8) 1.0889(2) 0.0503(10) Uani 1 1 d . . 1
N5 N -0.0974(4) 0.31352(7) 0.2270(2) 0.0428(9) Uani 1 1 d . . 1
O6 O 0.6018(4) 0.06712(8) 0.6788(2) 0.0739(11) Uani 1 1 d . . 1
O2 O -0.5909(4) 0.34494(7) -0.7216(2) 0.0638(10) Uani 1 1 d . . 1
N1 N -0.8154(4) 0.29585(8) -0.3840(2) 0.0545(11) Uani 1 1 d . . 1
O1 O -0.5084(4) 0.30322(7) -0.7188(2) 0.0717(10) Uani 1 1 d . . 1
C17 C -0.7577(4) 0.31218(9) -0.1291(3) 0.0400(10) Uani 1 1 d . . 1
H17 H -0.8014 0.3083 -0.0812 0.048 Uiso 1 1 calc R . 1
N9 N 0.4439(4) 0.03818(8) 0.4548(3) 0.0516(10) Uani 1 1 d . . 1
N4 N -0.2850(4) 0.34202(8) 0.2048(2) 0.0461(9) Uani 1 1 d . . 1
C38 C 0.1323(5) 0.24037(9) 0.2989(3) 0.0407(10) Uani 1 1 d . . 1
N3 N -0.5220(4) 0.39244(7) 0.1800(2) 0.0411(8) Uani 1 1 d . . 1
C21 C -0.5332(5) 0.40489(9) 0.2566(3) 0.0458(11) Uani 1 1 d . . 1
H21 H -0.5440 0.3964 0.3109 0.055 Uiso 1 1 calc R . 1
C72 C 0.7067(5) 0.06381(10) 1.1561(3) 0.0539(13) Uani 1 1 d . . 1
H72 H 0.6561 0.0533 1.1035 0.065 Uiso 1 1 calc R . 1
N10 N 0.5098(4) 0.02031(8) 0.3363(3) 0.0562(10) Uani 1 1 d . . 1
C14 C -0.7554(4) 0.30648(8) -0.2929(3) 0.0379(10) Uani 1 1 d . . 1
C19 C -0.6321(4) 0.32874(8) -0.1076(3) 0.0377(10) Uani 1 1 d . . 1
C20 C -0.5679(5) 0.34172(9) -0.0114(3) 0.0388(10) Uani 1 1 d . . 1
C69 C 0.4017(5) 0.10826(10) 1.1128(3) 0.0535(13) Uani 1 1 d . . 1
C33 C -0.0198(4) 0.28856(9) 0.2479(3) 0.0403(10) Uani 1 1 d . . 1
C73 C 0.8601(5) 0.09417(10) 1.3119(3) 0.0474(12) Uani 1 1 d . . 1
H73 H 0.9126 0.1047 1.3642 0.057 Uiso 1 1 calc R . 1
C15 C -0.8191(5) 0.30134(9) -0.2194(3) 0.0427(11) Uani 1 1 d . . 1
H15 H -0.9040 0.2905 -0.2318 0.051 Uiso 1 1 calc R . 1
N6 N 0.4124(4) 0.14077(8) 0.4306(3) 0.0546(10) Uani 1 1 d . . 1
C24 C -0.5248(4) 0.45118(9) 0.3189(3) 0.0404(10) Uani 1 1 d . . 1
C1 C -0.5736(5) 0.32116(11) -0.6891(3) 0.0512(12) Uani 1 1 d . . 1
C75 C 0.9056(5) 0.06835(9) 1.3053(3) 0.0429(11) Uani 1 1 d . . 1
C18 C -0.5676(5) 0.33336(9) -0.1801(3) 0.0412(10) Uani 1 1 d . . 1
H18 H -0.4828 0.3443 -0.1675 0.049 Uiso 1 1 calc R . 1
C39 C 0.2173(5) 0.21546(9) 0.3337(3) 0.0426(10) Uani 1 1 d . . 1
C56 C 0.3963(6) 0.03016(10) 0.3649(3) 0.0566(13) Uani 1 1 d . . 1
H56 H 0.2965 0.0312 0.3257 0.068 Uiso 1 1 calc R . 1
N7 N 0.4169(4) 0.09968(8) 0.4827(3) 0.0502(10) Uani 1 1 d . . 1
C32 C -0.0430(5) 0.33829(10) 0.2138(3) 0.0504(12) Uani 1 1 d . . 1
H32 H 0.0546 0.3423 0.2139 0.060 Uiso 1 1 calc R . 1
C5 C -0.7736(5) 0.32815(10) -0.4999(3) 0.0506(12) Uani 1 1 d . . 1
H5 H -0.8261 0.3410 -0.4771 0.061 Uiso 1 1 calc R . 1
C3 C -0.7145(5) 0.33436(10) -0.5731(3) 0.0493(12) Uani 1 1 d . . 1
H3 H -0.7275 0.3514 -0.5995 0.059 Uiso 1 1 calc R . 1
C7 C -0.7552(5) 0.30302(10) -0.4604(3) 0.0467(12) Uani 1 1 d . . 1
C16 C -0.6258(5) 0.32227(9) -0.2700(3) 0.0426(11) Uani 1 1 d . . 1
H16 H -0.5780 0.3253 -0.3165 0.051 Uiso 1 1 calc R . 1
C2 C -0.6358(5) 0.31537(9) -0.6078(3) 0.0424(11) Uani 1 1 d . . 1
C61 C 0.6424(5) 0.09463(12) 0.9595(3) 0.0625(15) Uani 1 1 d . . 1
H61 H 0.7341 0.1008 1.0003 0.075 Uiso 1 1 calc R . 1
C35 C 0.0965(4) 0.28225(9) 0.2120(3) 0.0455(11) Uani 1 1 d . . 1
H35 H 0.1238 0.2939 0.1706 0.055 Uiso 1 1 calc R . 1
C63 C 0.5190(4) 0.09348(9) 0.9929(3) 0.0438(11) Uani 1 1 d . . 1
C70 C 0.6593(4) 0.08962(9) 1.1624(3) 0.0423(11) Uani 1 1 d . . 1
C25 C -0.5072(5) 0.44361(9) 0.4121(3) 0.0530(12) Uani 1 1 d . . 1
H25 H -0.5003 0.4256 0.4282 0.064 Uiso 1 1 calc R . 1
C44 C 0.3543(5) 0.16699(9) 0.3983(3) 0.0464(11) Uani 1 1 d . . 1
C60 C 0.3735(5) 0.07702(9) 0.8365(3) 0.0448(11) Uani 1 1 d . . 1
H60 H 0.2811 0.0715 0.7947 0.054 Uiso 1 1 calc R . 1
C74 C 0.8287(5) 0.05350(10) 1.2272(3) 0.0523(12) Uani 1 1 d . . 1
H74 H 0.8591 0.0360 1.2217 0.063 Uiso 1 1 calc R . 1
C6 C -0.6779(5) 0.28388(10) -0.4938(3) 0.0508(12) Uani 1 1 d . . 1
H6 H -0.6651 0.2669 -0.4669 0.061 Uiso 1 1 calc R . 1
C42 C 0.2727(5) 0.19952(10) 0.2745(3) 0.0518(12) Uani 1 1 d . . 1
H42 H 0.2641 0.2053 0.2123 0.062 Uiso 1 1 calc R . 1
C48 C 0.4981(5) 0.00233(10) 0.0508(3) 0.0520(12) Uani 1 1 d . . 1
C76 C 1.0423(5) 0.05623(11) 1.3795(3) 0.0521(12) Uani 1 1 d . . 1
C43 C 0.3403(5) 0.17519(10) 0.3061(3) 0.0531(12) Uani 1 1 d . . 1
H43 H 0.3758 0.1645 0.2654 0.064 Uiso 1 1 calc R . 1
C58 C 0.4976(5) 0.07751(9) 0.8043(3) 0.0435(11) Uani 1 1 d . . 1
C37 C 0.1726(5) 0.25820(9) 0.2382(3) 0.0465(11) Uani 1 1 d . . 1
H37 H 0.2519 0.2540 0.2146 0.056 Uiso 1 1 calc R . 1
O8 O 1.0647(4) 0.03187(8) 1.3767(3) 0.0905(13) Uani 1 1 d . . 1
C13 C -0.9504(5) 0.28027(9) -0.4113(3) 0.0431(11) Uani 1 1 d . . 1
C29 C -0.5073(5) 0.48967(9) 0.4619(3) 0.0462(11) Uani 1 1 d . . 1
C62 C 0.3824(4) 0.08448(9) 0.9290(3) 0.0450(11) Uani 1 1 d . . 1
H62 H 0.2970 0.0835 0.9491 0.054 Uiso 1 1 calc R . 1
C22 C -0.5090(5) 0.41196(9) 0.1172(3) 0.0467(11) Uani 1 1 d . . 1
H22 H -0.4993 0.4090 0.0564 0.056 Uiso 1 1 calc R . 1
C34 C -0.0643(5) 0.27061(10) 0.3066(3) 0.0508(12) Uani 1 1 d . . 1
H34 H -0.1448 0.2747 0.3292 0.061 Uiso 1 1 calc R . 1
C71 C 0.7364(5) 0.10484(10) 1.2417(3) 0.0513(12) Uani 1 1 d . . 1
H71 H 0.7054 0.1222 1.2479 0.062 Uiso 1 1 calc R . 1
C59 C 0.6326(5) 0.08675(12) 0.8670(3) 0.0651(15) Uani 1 1 d . . 1
H59 H 0.7176 0.0877 0.8464 0.078 Uiso 1 1 calc R . 1
C40 C 0.2369(5) 0.20699(10) 0.4273(3) 0.0553(13) Uani 1 1 d . . 1
H40 H 0.2050 0.2178 0.4691 0.066 Uiso 1 1 calc R . 1
C28 C -0.4997(5) 0.46263(9) 0.4828(3) 0.0545(12) Uani 1 1 d . . 1
H28 H -0.4893 0.4571 0.5455 0.065 Uiso 1 1 calc R . 1
C23 C -0.5125(5) 0.43620(9) 0.1571(3) 0.0505(12) Uani 1 1 d . . 1
H23 H -0.5063 0.4527 0.1295 0.061 Uiso 1 1 calc R . 1
C4 C -0.6191(5) 0.29001(10) -0.5677(3) 0.0481(11) Uani 1 1 d . . 1
H4 H -0.5678 0.2770 -0.5908 0.058 Uiso 1 1 calc R . 1
C53 C 0.5014(6) 0.01301(10) 0.2395(3) 0.0538(12) Uani 1 1 d . . 1
C49 C 0.6046(7) -0.00892(10) 0.1300(4) 0.0707(16) Uani 1 1 d . . 1
H49 H 0.6784 -0.0200 0.1198 0.085 Uiso 1 1 calc R . 1
C45 C 0.3369(5) 0.12129(9) 0.4579(3) 0.0461(11) Uani 1 1 d . . 1
H45 H 0.2381 0.1230 0.4592 0.055 Uiso 1 1 calc R . 1
C36 C 0.0099(5) 0.24691(9) 0.3310(3) 0.0478(11) Uani 1 1 d . . 1
H36 H -0.0214 0.2349 0.3697 0.057 Uiso 1 1 calc R . 1
C26 C -0.5358(6) 0.47772(10) 0.2952(4) 0.0662(15) Uani 1 1 d . . 1
H26 H -0.5494 0.4830 0.2319 0.079 Uiso 1 1 calc R . 1
C12 C -0.9467(6) 0.25381(11) -0.3908(3) 0.0584(13) Uani 1 1 d . . 1
H12 H -0.8566 0.2458 -0.3554 0.070 Uiso 1 1 calc R . 1
C50 C 0.3920(5) 0.01907(12) 0.0701(4) 0.0692(16) Uani 1 1 d . . 1
H50 H 0.3175 0.0267 0.0188 0.083 Uiso 1 1 calc R . 1
C68 C 0.3023(6) 0.12727(11) 1.0564(4) 0.0741(17) Uani 1 1 d . . 1
H68 H 0.3261 0.1357 1.0060 0.089 Uiso 1 1 calc R . 1
C11 C -1.0830(6) 0.29195(11) -0.4613(4) 0.0652(14) Uani 1 1 d . . 1
H11 H -1.0860 0.3101 -0.4745 0.078 Uiso 1 1 calc R . 1
C41 C 0.3032(5) 0.18267(10) 0.4594(3) 0.0574(13) Uani 1 1 d . . 1
H41 H 0.3134 0.1769 0.5218 0.069 Uiso 1 1 calc R . 1
C30 C -0.2431(5) 0.31711(10) 0.2209(3) 0.0492(11) Uani 1 1 d . . 1
H30 H -0.3068 0.3034 0.2274 0.059 Uiso 1 1 calc R . 1
C31 C -0.1580(5) 0.35547(10) 0.2008(3) 0.0513(12) Uani 1 1 d . . 1
H31 H -0.1528 0.3737 0.1906 0.062 Uiso 1 1 calc R . 1
C55 C 0.5964(6) 0.03305(11) 0.4858(4) 0.0675(15) Uani 1 1 d . . 1
H55 H 0.6609 0.0366 0.5474 0.081 Uiso 1 1 calc R . 1
C51 C 0.6050(7) -0.00423(10) 0.2234(4) 0.0684(15) Uani 1 1 d . . 1
H51 H 0.6750 -0.0127 0.2748 0.082 Uiso 1 1 calc R . 1
C10 C -1.0786(7) 0.23860(12) -0.4231(4) 0.0753(17) Uani 1 1 d . . 1
H10 H -1.0768 0.2204 -0.4094 0.090 Uiso 1 1 calc R . 1
C64 C 0.1339(7) 0.12165(16) 1.1489(6) 0.101(2) Uani 1 1 d . . 1
H64 H 0.0429 0.1257 1.1597 0.122 Uiso 1 1 calc R . 1
C52 C 0.3940(5) 0.02462(12) 0.1618(4) 0.0671(15) Uani 1 1 d . . 1
H52 H 0.3229 0.0363 0.1725 0.080 Uiso 1 1 calc R . 1
C27 C -0.5263(7) 0.49645(10) 0.3660(4) 0.0709(16) Uani 1 1 d . . 1
H27 H -0.5329 0.5144 0.3491 0.085 Uiso 1 1 calc R . 1
C57 C 0.4873(5) 0.06868(10) 0.7039(3) 0.0497(12) Uani 1 1 d . . 1
C66 C 0.1697(8) 0.13359(15) 1.0749(5) 0.100(2) Uani 1 1 d . . 1
H66 H 0.1044 0.1461 1.0365 0.120 Uiso 1 1 calc R . 1
C8 C -1.2089(7) 0.25061(16) -0.4745(4) 0.0767(18) Uani 1 1 d . . 1
H8 H -1.2965 0.2405 -0.4974 0.092 Uiso 1 1 calc R . 1
C47 C 0.5531(6) 0.10544(12) 0.4689(6) 0.101(2) Uani 1 1 d . . 1
H47 H 0.6347 0.0938 0.4812 0.121 Uiso 1 1 calc R . 1
C67 C 0.3667(6) 0.09730(11) 1.1897(3) 0.0632(14) Uani 1 1 d . . 1
H67 H 0.4336 0.0855 1.2306 0.076 Uiso 1 1 calc R . 1
C46 C 0.5505(6) 0.13031(12) 0.4351(6) 0.108(3) Uani 1 1 d . . 1
H46 H 0.6274 0.1388 0.4181 0.130 Uiso 1 1 calc R . 1
C54 C 0.6377(6) 0.02220(12) 0.4139(4) 0.0708(16) Uani 1 1 d . . 1
H54 H 0.7346 0.0170 0.4162 0.085 Uiso 1 1 calc R . 1
C65 C 0.2300(7) 0.10386(15) 1.2071(5) 0.089(2) Uani 1 1 d . . 1
H65 H 0.2057 0.0960 1.2583 0.106 Uiso 1 1 calc R . 1
C9 C -1.2135(6) 0.27692(16) -0.4927(4) 0.0857(19) Uani 1 1 d . . 1
H9 H -1.3043 0.2850 -0.5265 0.103 Uiso 1 1 calc R . 1
OW1 O 0.9520(10) -0.00985(18) 1.4356(6) 0.241(4) Uiso 1 1 d . A 1


_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
Zn2 O4 1.951(3) . ?
Zn2 O2 1.975(3) 1_556 ?
Zn2 N3 2.008(4) . ?
Zn2 N4 2.030(4) . ?
Zn1 O5 1.908(3) . ?
Zn1 O7 1.965(3) 1_454 ?
Zn1 N9 2.004(4) . ?
Zn1 N7 2.025(4) . ?
O3 C20 1.231(5) . ?
N2 C21 1.340(5) . ?
N2 C23 1.377(5) . ?
N2 C24 1.437(5) . ?
O4 C20 1.283(5) . ?
O7 C76 1.252(5) . ?
O7 Zn1 1.965(3) 1_656 ?
O5 C57 1.282(5) . ?
N8 C63 1.410(5) . ?
N8 C69 1.420(6) . ?
N8 C70 1.435(5) . ?
N5 C30 1.344(5) . ?
N5 C32 1.376(6) . ?
N5 C33 1.429(5) . ?
O6 C57 1.231(5) . ?
O2 C1 1.273(6) . ?
O2 Zn2 1.975(3) 1_554 ?
N1 C14 1.379(5) . ?
N1 C13 1.428(5) . ?
N1 C7 1.438(5) . ?
O1 C1 1.235(6) . ?
C17 C15 1.374(5) . ?
C17 C19 1.388(6) . ?
C17 H17 0.9300 . ?
N9 C56 1.309(5) . ?
N9 C55 1.375(6) . ?
N4 C30 1.306(6) . ?
N4 C31 1.378(6) . ?
C38 C37 1.387(6) . ?
C38 C36 1.398(6) . ?
C38 C39 1.481(6) . ?
N3 C21 1.311(5) . ?
N3 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C72 C70 1.378(6) . ?
C72 C74 1.380(6) . ?
C72 H72 0.9300 . ?
N10 C56 1.343(6) . ?
N10 C54 1.369(6) . ?
N10 C53 1.435(6) . ?
C14 C16 1.395(5) . ?
C14 C15 1.398(5) . ?
C19 C18 1.386(5) . ?
C19 C20 1.493(5) . ?
C69 C67 1.374(7) . ?
C69 C68 1.403(7) . ?
C33 C35 1.377(6) . ?
C33 C34 1.388(6) . ?
C73 C75 1.373(6) . ?
C73 C71 1.390(6) . ?
C73 H73 0.9300 . ?
C15 H15 0.9300 . ?
N6 C45 1.333(5) . ?
N6 C46 1.371(6) . ?
N6 C44 1.443(5) . ?
C24 C26 1.369(6) . ?
C24 C25 1.370(6) . ?
C1 C2 1.499(6) . ?
C75 C74 1.363(6) . ?
C75 C76 1.520(6) . ?
C18 C16 1.371(5) . ?
C18 H18 0.9300 . ?
C39 C40 1.385(6) . ?
C39 C42 1.386(6) . ?
C56 H56 0.9300 . ?
N7 C45 1.300(5) . ?
N7 C47 1.374(6) . ?
C32 C31 1.341(6) . ?
C32 H32 0.9300 . ?
C5 C7 1.372(6) . ?
C5 C3 1.378(6) . ?
C5 H5 0.9300 . ?
C3 C2 1.387(6) . ?
C3 H3 0.9300 . ?
C7 C6 1.375(6) . ?
C16 H16 0.9300 . ?
C2 C4 1.386(6) . ?
C61 C63 1.380(6) . ?
C61 C59 1.381(6) . ?
C61 H61 0.9300 . ?
C35 C37 1.390(6) . ?
C35 H35 0.9300 . ?
C63 C62 1.399(5) . ?
C70 C71 1.385(6) . ?
C25 C28 1.389(6) . ?
C25 H25 0.9300 . ?
C44 C43 1.372(6) . ?
C44 C41 1.377(6) . ?
C60 C58 1.374(5) . ?
C60 C62 1.375(5) . ?
C60 H60 0.9300 . ?
C74 H74 0.9300 . ?
C6 C4 1.384(6) . ?
C6 H6 0.9300 . ?
C42 C43 1.384(6) . ?
C42 H42 0.9300 . ?
C48 C49 1.388(7) . ?
C48 C50 1.389(6) . ?
C48 C48 1.509(9) 3_655 ?
C76 O8 1.241(6) . ?
C43 H43 0.9300 . ?
C58 C59 1.386(6) . ?
C58 C57 1.502(6) . ?
C37 H37 0.9300 . ?
C13 C12 1.356(6) . ?
C13 C11 1.357(6) . ?
C29 C28 1.385(6) . ?
C29 C27 1.395(7) . ?
C29 C29 1.493(8) 3_466 ?
C62 H62 0.9300 . ?
C22 C23 1.350(6) . ?
C22 H22 0.9300 . ?
C34 C36 1.364(6) . ?
C34 H34 0.9300 . ?
C71 H71 0.9300 . ?
C59 H59 0.9300 . ?
C40 C41 1.380(6) . ?
C40 H40 0.9300 . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C53 C51 1.368(6) . ?
C53 C52 1.386(7) . ?
C49 C51 1.379(7) . ?
C49 H49 0.9300 . ?
C45 H45 0.9300 . ?
C36 H36 0.9300 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C12 C10 1.397(7) . ?
C12 H12 0.9300 . ?
C50 C52 1.359(6) . ?
C50 H50 0.9300 . ?
C68 C66 1.378(8) . ?
C68 H68 0.9300 . ?
C11 C9 1.382(8) . ?
C11 H11 0.9300 . ?
C41 H41 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C55 C54 1.338(6) . ?
C55 H55 0.9300 . ?
C51 H51 0.9300 . ?
C10 C8 1.354(8) . ?
C10 H10 0.9300 . ?
C64 C65 1.359(9) . ?
C64 C66 1.361(10) . ?
C64 H64 0.9300 . ?
C52 H52 0.9300 . ?
C27 H27 0.9300 . ?
C66 H66 0.9300 . ?
C8 C9 1.342(8) . ?
C8 H8 0.9300 . ?
C47 C46 1.337(8) . ?
C47 H47 0.9300 . ?
C67 C65 1.411(7) . ?
C67 H67 0.9300 . ?
C46 H46 0.9300 . ?
C54 H54 0.9300 . ?
C65 H65 0.9300 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn2 O2 110.15(13) . 1_556 ?
O4 Zn2 N3 120.04(13) . . ?
O2 Zn2 N3 95.48(14) 1_556 . ?
O4 Zn2 N4 108.23(13) . . ?
O2 Zn2 N4 113.04(15) 1_556 . ?
N3 Zn2 N4 109.57(15) . . ?
O5 Zn1 O7 109.95(13) . 1_454 ?
O5 Zn1 N9 122.24(15) . . ?
O7 Zn1 N9 114.84(14) 1_454 . ?
O5 Zn1 N7 109.63(15) . . ?
O7 Zn1 N7 93.98(14) 1_454 . ?
N9 Zn1 N7 101.78(16) . . ?
C21 N2 C23 107.0(4) . . ?
C21 N2 C24 126.7(4) . . ?
C23 N2 C24 126.2(4) . . ?
C20 O4 Zn2 106.4(3) . . ?
C76 O7 Zn1 124.8(3) . 1_656 ?
C57 O5 Zn1 113.3(3) . . ?
C63 N8 C69 119.3(3) . . ?
C63 N8 C70 116.4(3) . . ?
C69 N8 C70 119.4(3) . . ?
C30 N5 C32 106.1(4) . . ?
C30 N5 C33 124.4(4) . . ?
C32 N5 C33 129.5(4) . . ?
C1 O2 Zn2 115.8(3) . 1_554 ?
C14 N1 C13 122.7(3) . . ?
C14 N1 C7 120.7(3) . . ?
C13 N1 C7 116.2(3) . . ?
C15 C17 C19 121.7(4) . . ?
C15 C17 H17 119.2 . . ?
C19 C17 H17 119.2 . . ?
C56 N9 C55 105.6(4) . . ?
C56 N9 Zn1 125.2(3) . . ?
C55 N9 Zn1 125.5(3) . . ?
C30 N4 C31 105.1(4) . . ?
C30 N4 Zn2 121.0(3) . . ?
C31 N4 Zn2 133.1(3) . . ?
C37 C38 C36 118.1(4) . . ?
C37 C38 C39 122.7(4) . . ?
C36 C38 C39 119.2(4) . . ?
C21 N3 C22 106.0(4) . . ?
C21 N3 Zn2 123.1(3) . . ?
C22 N3 Zn2 130.6(3) . . ?
N3 C21 N2 111.4(4) . . ?
N3 C21 H21 124.3 . . ?
N2 C21 H21 124.3 . . ?
C70 C72 C74 120.5(4) . . ?
C70 C72 H72 119.7 . . ?
C74 C72 H72 119.7 . . ?
C56 N10 C54 106.6(4) . . ?
C56 N10 C53 126.0(4) . . ?
C54 N10 C53 126.8(4) . . ?
N1 C14 C16 120.8(4) . . ?
N1 C14 C15 121.6(4) . . ?
C16 C14 C15 117.5(4) . . ?
C18 C19 C17 117.4(4) . . ?
C18 C19 C20 120.0(4) . . ?
C17 C19 C20 122.5(4) . . ?
O3 C20 O4 123.2(4) . . ?
O3 C20 C19 120.5(4) . . ?
O4 C20 C19 116.3(4) . . ?
C67 C69 C68 118.0(5) . . ?
C67 C69 N8 121.9(4) . . ?
C68 C69 N8 120.1(5) . . ?
C35 C33 C34 120.3(4) . . ?
C35 C33 N5 121.6(4) . . ?
C34 C33 N5 118.1(4) . . ?
C75 C73 C71 120.9(4) . . ?
C75 C73 H73 119.6 . . ?
C71 C73 H73 119.6 . . ?
C17 C15 C14 120.7(4) . . ?
C17 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C45 N6 C46 106.2(4) . . ?
C45 N6 C44 125.7(4) . . ?
C46 N6 C44 128.0(4) . . ?
C26 C24 C25 119.7(4) . . ?
C26 C24 N2 120.1(4) . . ?
C25 C24 N2 120.2(4) . . ?
O1 C1 O2 124.7(4) . . ?
O1 C1 C2 119.2(5) . . ?
O2 C1 C2 116.1(4) . . ?
C74 C75 C73 118.6(4) . . ?
C74 C75 C76 119.0(4) . . ?
C73 C75 C76 122.3(4) . . ?
C16 C18 C19 121.6(4) . . ?
C16 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C40 C39 C42 118.4(4) . . ?
C40 C39 C38 119.3(4) . . ?
C42 C39 C38 122.2(4) . . ?
N9 C56 N10 111.5(4) . . ?
N9 C56 H56 124.2 . . ?
N10 C56 H56 124.2 . . ?
C45 N7 C47 105.1(4) . . ?
C45 N7 Zn1 124.7(3) . . ?
C47 N7 Zn1 129.6(3) . . ?
C31 C32 N5 106.6(4) . . ?
C31 C32 H32 126.7 . . ?
N5 C32 H32 126.7 . . ?
C7 C5 C3 120.2(4) . . ?
C7 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
C5 C3 C2 120.6(4) . . ?
C5 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C7 C6 120.2(4) . . ?
C5 C7 N1 121.7(4) . . ?
C6 C7 N1 118.1(4) . . ?
C18 C16 C14 121.0(4) . . ?
C18 C16 H16 119.5 . . ?
C14 C16 H16 119.5 . . ?
C4 C2 C3 118.6(4) . . ?
C4 C2 C1 119.3(4) . . ?
C3 C2 C1 122.1(4) . . ?
C63 C61 C59 121.3(4) . . ?
C63 C61 H61 119.3 . . ?
C59 C61 H61 119.3 . . ?
C33 C35 C37 119.2(4) . . ?
C33 C35 H35 120.4 . . ?
C37 C35 H35 120.4 . . ?
C61 C63 C62 117.6(4) . . ?
C61 C63 N8 120.6(4) . . ?
C62 C63 N8 121.8(4) . . ?
C72 C70 C71 118.5(4) . . ?
C72 C70 N8 121.0(4) . . ?
C71 C70 N8 120.4(4) . . ?
C24 C25 C28 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C28 C25 H25 119.7 . . ?
C43 C44 C41 121.0(4) . . ?
C43 C44 N6 120.3(4) . . ?
C41 C44 N6 118.5(4) . . ?
C58 C60 C62 121.8(4) . . ?
C58 C60 H60 119.1 . . ?
C62 C60 H60 119.1 . . ?
C75 C74 C72 121.4(4) . . ?
C75 C74 H74 119.3 . . ?
C72 C74 H74 119.3 . . ?
C7 C6 C4 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
C43 C42 C39 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C39 C42 H42 119.4 . . ?
C49 C48 C50 116.5(4) . . ?
C49 C48 C48 121.7(6) . 3_655 ?
C50 C48 C48 121.7(6) . 3_655 ?
O8 C76 O7 124.7(5) . . ?
O8 C76 C75 118.8(5) . . ?
O7 C76 C75 116.4(5) . . ?
C44 C43 C42 119.0(4) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C60 C58 C59 117.9(4) . . ?
C60 C58 C57 121.3(4) . . ?
C59 C58 C57 120.8(4) . . ?
C38 C37 C35 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C35 C37 H37 119.4 . . ?
C12 C13 C11 119.7(5) . . ?
C12 C13 N1 120.8(4) . . ?
C11 C13 N1 119.4(4) . . ?
C28 C29 C27 116.1(4) . . ?
C28 C29 C29 121.9(6) . 3_466 ?
C27 C29 C29 122.0(5) . 3_466 ?
C60 C62 C63 120.5(4) . . ?
C60 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C23 C22 N3 109.6(4) . . ?
C23 C22 H22 125.2 . . ?
N3 C22 H22 125.2 . . ?
C36 C34 C33 120.0(4) . . ?
C36 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C70 C71 C73 120.1(4) . . ?
C70 C71 H71 120.0 . . ?
C73 C71 H71 120.0 . . ?
C61 C59 C58 120.8(4) . . ?
C61 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C29 C28 C25 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C25 C28 H28 119.3 . . ?
C22 C23 N2 106.0(4) . . ?
C22 C23 H23 127.0 . . ?
N2 C23 H23 127.0 . . ?
C6 C4 C2 120.7(4) . . ?
C6 C4 H4 119.6 . . ?
C2 C4 H4 119.6 . . ?
C51 C53 C52 119.6(5) . . ?
C51 C53 N10 120.1(5) . . ?
C52 C53 N10 120.2(4) . . ?
C51 C49 C48 122.3(5) . . ?
C51 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
N7 C45 N6 112.5(4) . . ?
N7 C45 H45 123.8 . . ?
N6 C45 H45 123.8 . . ?
C34 C36 C38 121.1(4) . . ?
C34 C36 H36 119.5 . . ?
C38 C36 H36 119.5 . . ?
C24 C26 C27 119.3(5) . . ?
C24 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C13 C12 C10 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C10 C12 H12 120.0 . . ?
C52 C50 C48 121.8(5) . . ?
C52 C50 H50 119.1 . . ?
C48 C50 H50 119.1 . . ?
C66 C68 C69 120.6(6) . . ?
C66 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C13 C11 C9 120.3(6) . . ?
C13 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
C44 C41 C40 119.4(4) . . ?
C44 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
N4 C30 N5 112.3(4) . . ?
N4 C30 H30 123.8 . . ?
N5 C30 H30 123.8 . . ?
C32 C31 N4 109.8(4) . . ?
C32 C31 H31 125.1 . . ?
N4 C31 H31 125.1 . . ?
C54 C55 N9 109.6(4) . . ?
C54 C55 H55 125.2 . . ?
N9 C55 H55 125.2 . . ?
C53 C51 C49 119.3(5) . . ?
C53 C51 H51 120.3 . . ?
C49 C51 H51 120.3 . . ?
C8 C10 C12 119.2(6) . . ?
C8 C10 H10 120.4 . . ?
C12 C10 H10 120.4 . . ?
C65 C64 C66 120.5(6) . . ?
C65 C64 H64 119.8 . . ?
C66 C64 H64 119.8 . . ?
C50 C52 C53 120.3(5) . . ?
C50 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C26 C27 C29 122.9(5) . . ?
C26 C27 H27 118.5 . . ?
C29 C27 H27 118.5 . . ?
O6 C57 O5 124.1(4) . . ?
O6 C57 C58 120.4(4) . . ?
O5 C57 C58 115.5(4) . . ?
C64 C66 C68 120.5(6) . . ?
C64 C66 H66 119.8 . . ?
C68 C66 H66 119.8 . . ?
C9 C8 C10 120.9(6) . . ?
C9 C8 H8 119.6 . . ?
C10 C8 H8 119.6 . . ?
C46 C47 N7 109.7(5) . . ?
C46 C47 H47 125.2 . . ?
N7 C47 H47 125.2 . . ?
C69 C67 C65 120.5(5) . . ?
C69 C67 H67 119.8 . . ?
C65 C67 H67 119.8 . . ?
C47 C46 N6 106.5(5) . . ?
C47 C46 H46 126.8 . . ?
N6 C46 H46 126.8 . . ?
C55 C54 N10 106.7(5) . . ?
C55 C54 H54 126.6 . . ?
N10 C54 H54 126.7 . . ?
C64 C65 C67 119.9(6) . . ?
C64 C65 H65 120.1 . . ?
C67 C65 H65 120.1 . . ?
C8 C9 C11 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C11 C9 H9 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn2 O4 C20 173.3(3) 1_556 . . . ?
N3 Zn2 O4 C20 64.0(3) . . . . ?
N4 Zn2 O4 C20 -62.7(3) . . . . ?
O7 Zn1 O5 C57 -155.2(3) 1_454 . . . ?
N9 Zn1 O5 C57 65.6(4) . . . . ?
N7 Zn1 O5 C57 -53.2(4) . . . . ?
O5 Zn1 N9 C56 150.8(4) . . . . ?
O7 Zn1 N9 C56 13.3(5) 1_454 . . . ?
N7 Zn1 N9 C56 -86.7(4) . . . . ?
O5 Zn1 N9 C55 -54.3(4) . . . . ?
O7 Zn1 N9 C55 168.3(4) 1_454 . . . ?
N7 Zn1 N9 C55 68.2(4) . . . . ?
O4 Zn2 N4 C30 -59.1(4) . . . . ?
O2 Zn2 N4 C30 63.2(4) 1_556 . . . ?
N3 Zn2 N4 C30 168.3(3) . . . . ?
O4 Zn2 N4 C31 109.4(4) . . . . ?
O2 Zn2 N4 C31 -128.4(4) 1_556 . . . ?
N3 Zn2 N4 C31 -23.2(4) . . . . ?
O4 Zn2 N3 C21 137.8(3) . . . . ?
O2 Zn2 N3 C21 20.7(4) 1_556 . . . ?
N4 Zn2 N3 C21 -96.2(3) . . . . ?
O4 Zn2 N3 C22 -49.8(4) . . . . ?
O2 Zn2 N3 C22 -166.9(4) 1_556 . . . ?
N4 Zn2 N3 C22 76.3(4) . . . . ?
C22 N3 C21 N2 -0.4(5) . . . . ?
Zn2 N3 C21 N2 173.6(3) . . . . ?
C23 N2 C21 N3 0.7(5) . . . . ?
C24 N2 C21 N3 -175.3(4) . . . . ?
C13 N1 C14 C16 -178.0(4) . . . . ?
C7 N1 C14 C16 -6.5(7) . . . . ?
C13 N1 C14 C15 3.7(7) . . . . ?
C7 N1 C14 C15 175.2(4) . . . . ?
C15 C17 C19 C18 -1.8(6) . . . . ?
C15 C17 C19 C20 177.1(4) . . . . ?
Zn2 O4 C20 O3 -4.8(5) . . . . ?
Zn2 O4 C20 C19 176.6(3) . . . . ?
C18 C19 C20 O3 11.0(6) . . . . ?
C17 C19 C20 O3 -167.9(4) . . . . ?
C18 C19 C20 O4 -170.3(4) . . . . ?
C17 C19 C20 O4 10.7(6) . . . . ?
C63 N8 C69 C67 130.1(5) . . . . ?
C70 N8 C69 C67 -24.3(7) . . . . ?
C63 N8 C69 C68 -48.9(6) . . . . ?
C70 N8 C69 C68 156.7(5) . . . . ?
C30 N5 C33 C35 149.5(4) . . . . ?
C32 N5 C33 C35 -34.0(6) . . . . ?
C30 N5 C33 C34 -30.8(6) . . . . ?
C32 N5 C33 C34 145.7(4) . . . . ?
C19 C17 C15 C14 0.6(7) . . . . ?
N1 C14 C15 C17 -179.9(4) . . . . ?
C16 C14 C15 C17 1.8(6) . . . . ?
C21 N2 C24 C26 -172.5(4) . . . . ?
C23 N2 C24 C26 12.3(6) . . . . ?
C21 N2 C24 C25 9.5(6) . . . . ?
C23 N2 C24 C25 -165.7(4) . . . . ?
Zn2 O2 C1 O1 0.1(6) 1_554 . . . ?
Zn2 O2 C1 C2 179.0(3) 1_554 . . . ?
C71 C73 C75 C74 1.2(7) . . . . ?
C71 C73 C75 C76 178.6(4) . . . . ?
C17 C19 C18 C16 0.6(6) . . . . ?
C20 C19 C18 C16 -178.4(4) . . . . ?
C37 C38 C39 C40 142.3(5) . . . . ?
C36 C38 C39 C40 -35.1(6) . . . . ?
C37 C38 C39 C42 -40.7(6) . . . . ?
C36 C38 C39 C42 141.9(4) . . . . ?
C55 N9 C56 N10 -0.3(6) . . . . ?
Zn1 N9 C56 N10 158.7(3) . . . . ?
C54 N10 C56 N9 0.2(6) . . . . ?
C53 N10 C56 N9 -171.5(4) . . . . ?
O5 Zn1 N7 C45 -87.9(4) . . . . ?
O7 Zn1 N7 C45 24.9(4) 1_454 . . . ?
N9 Zn1 N7 C45 141.3(4) . . . . ?
O5 Zn1 N7 C47 102.0(5) . . . . ?
O7 Zn1 N7 C47 -145.2(5) 1_454 . . . ?
N9 Zn1 N7 C47 -28.8(5) . . . . ?
C30 N5 C32 C31 0.2(5) . . . . ?
C33 N5 C32 C31 -176.9(4) . . . . ?
C7 C5 C3 C2 0.0(7) . . . . ?
C3 C5 C7 C6 -0.1(7) . . . . ?
C3 C5 C7 N1 -180.0(4) . . . . ?
C14 N1 C7 C5 -69.4(6) . . . . ?
C13 N1 C7 C5 102.6(5) . . . . ?
C14 N1 C7 C6 110.8(5) . . . . ?
C13 N1 C7 C6 -77.2(5) . . . . ?
C19 C18 C16 C14 2.0(7) . . . . ?
N1 C14 C16 C18 178.6(4) . . . . ?
C15 C14 C16 C18 -3.1(6) . . . . ?
C5 C3 C2 C4 0.5(6) . . . . ?
C5 C3 C2 C1 178.3(4) . . . . ?
O1 C1 C2 C4 -0.1(6) . . . . ?
O2 C1 C2 C4 -179.0(4) . . . . ?
O1 C1 C2 C3 -177.9(4) . . . . ?
O2 C1 C2 C3 3.2(6) . . . . ?
C34 C33 C35 C37 -2.6(6) . . . . ?
N5 C33 C35 C37 177.1(4) . . . . ?
C59 C61 C63 C62 -1.1(8) . . . . ?
C59 C61 C63 N8 177.5(5) . . . . ?
C69 N8 C63 C61 158.2(5) . . . . ?
C70 N8 C63 C61 -46.6(6) . . . . ?
C69 N8 C63 C62 -23.3(7) . . . . ?
C70 N8 C63 C62 131.9(5) . . . . ?
C74 C72 C70 C71 -0.3(7) . . . . ?
C74 C72 C70 N8 180.0(4) . . . . ?
C63 N8 C70 C72 -38.6(6) . . . . ?
C69 N8 C70 C72 116.5(5) . . . . ?
C63 N8 C70 C71 141.6(4) . . . . ?
C69 N8 C70 C71 -63.2(6) . . . . ?
C26 C24 C25 C28 -0.3(7) . . . . ?
N2 C24 C25 C28 177.7(4) . . . . ?
C45 N6 C44 C43 -116.9(5) . . . . ?
C46 N6 C44 C43 59.7(8) . . . . ?
C45 N6 C44 C41 58.3(6) . . . . ?
C46 N6 C44 C41 -125.1(6) . . . . ?
C73 C75 C74 C72 -0.5(7) . . . . ?
C76 C75 C74 C72 -178.0(4) . . . . ?
C70 C72 C74 C75 0.0(7) . . . . ?
C5 C7 C6 C4 -0.2(6) . . . . ?
N1 C7 C6 C4 179.6(4) . . . . ?
C40 C39 C42 C43 2.7(7) . . . . ?
C38 C39 C42 C43 -174.3(4) . . . . ?
Zn1 O7 C76 O8 16.4(7) 1_656 . . . ?
Zn1 O7 C76 C75 -161.2(3) 1_656 . . . ?
C74 C75 C76 O8 -12.6(7) . . . . ?
C73 C75 C76 O8 170.0(5) . . . . ?
C74 C75 C76 O7 165.2(4) . . . . ?
C73 C75 C76 O7 -12.2(7) . . . . ?
C41 C44 C43 C42 -0.5(7) . . . . ?
N6 C44 C43 C42 174.7(4) . . . . ?
C39 C42 C43 C44 -0.9(7) . . . . ?
C62 C60 C58 C59 -2.3(7) . . . . ?
C62 C60 C58 C57 178.5(4) . . . . ?
C36 C38 C37 C35 1.7(6) . . . . ?
C39 C38 C37 C35 -175.6(4) . . . . ?
C33 C35 C37 C38 0.8(7) . . . . ?
C14 N1 C13 C12 -83.2(6) . . . . ?
C7 N1 C13 C12 105.0(5) . . . . ?
C14 N1 C13 C11 99.2(5) . . . . ?
C7 N1 C13 C11 -72.7(6) . . . . ?
C58 C60 C62 C63 1.5(7) . . . . ?
C61 C63 C62 C60 0.2(7) . . . . ?
N8 C63 C62 C60 -178.3(4) . . . . ?
C21 N3 C22 C23 0.0(5) . . . . ?
Zn2 N3 C22 C23 -173.4(3) . . . . ?
C35 C33 C34 C36 1.8(7) . . . . ?
N5 C33 C34 C36 -177.9(4) . . . . ?
C72 C70 C71 C73 1.0(7) . . . . ?
N8 C70 C71 C73 -179.2(4) . . . . ?
C75 C73 C71 C70 -1.5(7) . . . . ?
C63 C61 C59 C58 0.2(9) . . . . ?
C60 C58 C59 C61 1.5(8) . . . . ?
C57 C58 C59 C61 -179.4(5) . . . . ?
C42 C39 C40 C41 -3.1(7) . . . . ?
C38 C39 C40 C41 174.0(4) . . . . ?
C27 C29 C28 C25 1.4(7) . . . . ?
C29 C29 C28 C25 -177.4(5) 3_466 . . . ?
C24 C25 C28 C29 -1.0(7) . . . . ?
N3 C22 C23 N2 0.4(5) . . . . ?
C21 N2 C23 C22 -0.6(5) . . . . ?
C24 N2 C23 C22 175.3(4) . . . . ?
C7 C6 C4 C2 0.7(6) . . . . ?
C3 C2 C4 C6 -0.8(6) . . . . ?
C1 C2 C4 C6 -178.7(4) . . . . ?
C56 N10 C53 C51 -159.2(5) . . . . ?
C54 N10 C53 C51 30.9(8) . . . . ?
C56 N10 C53 C52 24.7(8) . . . . ?
C54 N10 C53 C52 -145.3(6) . . . . ?
C50 C48 C49 C51 1.0(8) . . . . ?
C48 C48 C49 C51 178.2(6) 3_655 . . . ?
C47 N7 C45 N6 -0.9(6) . . . . ?
Zn1 N7 C45 N6 -173.1(3) . . . . ?
C46 N6 C45 N7 2.2(6) . . . . ?
C44 N6 C45 N7 179.4(4) . . . . ?
C33 C34 C36 C38 0.8(7) . . . . ?
C37 C38 C36 C34 -2.5(6) . . . . ?
C39 C38 C36 C34 175.0(4) . . . . ?
C25 C24 C26 C27 1.1(8) . . . . ?
N2 C24 C26 C27 -176.9(4) . . . . ?
C11 C13 C12 C10 1.4(7) . . . . ?
N1 C13 C12 C10 -176.3(4) . . . . ?
C49 C48 C50 C52 1.3(8) . . . . ?
C48 C48 C50 C52 -175.9(6) 3_655 . . . ?
C67 C69 C68 C66 -3.4(8) . . . . ?
N8 C69 C68 C66 175.7(5) . . . . ?
C12 C13 C11 C9 -1.0(7) . . . . ?
N1 C13 C11 C9 176.7(5) . . . . ?
C43 C44 C41 C40 0.0(7) . . . . ?
N6 C44 C41 C40 -175.2(4) . . . . ?
C39 C40 C41 C44 1.8(7) . . . . ?
C31 N4 C30 N5 -0.4(5) . . . . ?
Zn2 N4 C30 N5 170.9(3) . . . . ?
C32 N5 C30 N4 0.2(5) . . . . ?
C33 N5 C30 N4 177.4(4) . . . . ?
N5 C32 C31 N4 -0.4(5) . . . . ?
C30 N4 C31 C32 0.5(5) . . . . ?
Zn2 N4 C31 C32 -169.3(3) . . . . ?
C56 N9 C55 C54 0.4(6) . . . . ?
Zn1 N9 C55 C54 -158.6(4) . . . . ?
C52 C53 C51 C49 2.6(8) . . . . ?
N10 C53 C51 C49 -173.5(5) . . . . ?
C48 C49 C51 C53 -3.0(9) . . . . ?
C13 C12 C10 C8 -0.1(8) . . . . ?
C48 C50 C52 C53 -1.6(9) . . . . ?
C51 C53 C52 C50 -0.4(8) . . . . ?
N10 C53 C52 C50 175.7(5) . . . . ?
C24 C26 C27 C29 -0.6(9) . . . . ?
C28 C29 C27 C26 -0.6(8) . . . . ?
C29 C29 C27 C26 178.2(5) 3_466 . . . ?
Zn1 O5 C57 O6 -19.2(6) . . . . ?
Zn1 O5 C57 C58 159.8(3) . . . . ?
C60 C58 C57 O6 -173.9(5) . . . . ?
C59 C58 C57 O6 6.9(7) . . . . ?
C60 C58 C57 O5 7.1(7) . . . . ?
C59 C58 C57 O5 -172.1(5) . . . . ?
C65 C64 C66 C68 1.7(11) . . . . ?
C69 C68 C66 C64 0.7(10) . . . . ?
C12 C10 C8 C9 -1.5(9) . . . . ?
C45 N7 C47 C46 -0.7(8) . . . . ?
Zn1 N7 C47 C46 170.9(5) . . . . ?
C68 C69 C67 C65 3.9(8) . . . . ?
N8 C69 C67 C65 -175.2(5) . . . . ?
N7 C47 C46 N6 2.0(9) . . . . ?
C45 N6 C46 C47 -2.5(8) . . . . ?
C44 N6 C46 C47 -179.6(6) . . . . ?
N9 C55 C54 N10 -0.3(7) . . . . ?
C56 N10 C54 C55 0.1(6) . . . . ?
C53 N10 C54 C55 171.6(5) . . . . ?
C66 C64 C65 C67 -1.2(10) . . . . ?
C69 C67 C65 C64 -1.7(9) . . . . ?
C10 C8 C9 C11 1.9(9) . . . . ?
C13 C11 C9 C8 -0.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1058543'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 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 H54 N6 O17 Zn2'
_chemical_formula_weight         1333.89

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                   21.485(5)
_cell_length_b                   18.709(4)
_cell_length_c                   21.225(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.707(4)
_cell_angle_gamma                90.00
_cell_volume                     7483(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            23878
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         28.41
_reflns_number_total             9105
_reflns_number_gt                4011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9105
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2716
_refine_ls_wR_factor_gt          0.2116
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6295(4) 0.0172(3) 0.0337(4) 0.0785(19) Uani 1 1 d . A 1
H2 H 0.6564 0.0138 0.0102 0.094 Uiso 1 1 calc R A 1
C2 C 0.6099(4) -0.0443(3) 0.0544(4) 0.085(2) Uani 1 1 d . A 1
H3 H 0.6231 -0.0883 0.0439 0.102 Uiso 1 1 calc R A 1
C3 C 0.5712(3) -0.0423(3) 0.0903(3) 0.0601(15) Uani 1 1 d . A 1
C4 C 0.5560(3) 0.0235(4) 0.1055(4) 0.0722(18) Uani 1 1 d . A 1
H5 H 0.5318 0.0283 0.1318 0.087 Uiso 1 1 calc R A 1
C5 C 0.5764(3) 0.0841(3) 0.0821(3) 0.0675(16) Uani 1 1 d . A 1
H6 H 0.5646 0.1288 0.0924 0.081 Uiso 1 1 calc R A 1
C6 C 0.5496(3) -0.1099(3) 0.1125(4) 0.0747(18) Uani 1 1 d . A 1
H7A H 0.5127 -0.0992 0.1250 0.090 Uiso 1 1 calc R A 1
H7B H 0.5302 -0.1429 0.0724 0.090 Uiso 1 1 calc R A 1
C7 C 0.6104(3) -0.1447(4) 0.1751(3) 0.0750(18) Uani 1 1 d . A 1
H8A H 0.6461 -0.1569 0.1613 0.090 Uiso 1 1 calc R A 1
H8B H 0.6314 -0.1101 0.2137 0.090 Uiso 1 1 calc R A 1
C8 C 0.5936(3) -0.2095(4) 0.2033(4) 0.083(2) Uani 1 1 d . A 1
H9A H 0.5762 -0.2457 0.1660 0.100 Uiso 1 1 calc R A 1
H9B H 0.5556 -0.1984 0.2140 0.100 Uiso 1 1 calc R A 1
C9 C 0.6541(3) -0.2397(3) 0.2687(3) 0.0596(15) Uani 1 1 d . A 1
C10 C 0.7178(4) -0.2563(4) 0.2714(3) 0.080(2) Uani 1 1 d . A 1
H14 H 0.7223 -0.2505 0.2303 0.096 Uiso 1 1 calc R A 1
C11 C 0.7743(3) -0.2811(4) 0.3325(3) 0.0720(17) Uani 1 1 d . A 1
H13 H 0.8170 -0.2895 0.3327 0.086 Uiso 1 1 calc R A 1
C12 C 0.6497(3) -0.2520(3) 0.3313(3) 0.0567(14) Uani 1 1 d . A 1
H11 H 0.6080 -0.2420 0.3327 0.068 Uiso 1 1 calc R A 1
C13 C 0.7074(3) -0.2791(3) 0.3909(3) 0.0550(13) Uani 1 1 d . A 1
H12 H 0.7035 -0.2877 0.4320 0.066 Uiso 1 1 calc R A 1
C14 C 0.8136(3) 0.0165(3) -0.1625(3) 0.0635(16) Uani 1 1 d . . 1
C15 C 0.8394(3) 0.0603(4) -0.1026(4) 0.078(2) Uani 1 1 d . . 1
H20 H 0.8872 0.0723 -0.0785 0.094 Uiso 1 1 calc R . 1
C16 C 0.7418(3) 0.0007(3) -0.1988(3) 0.0730(18) Uani 1 1 d . . 1
H16 H 0.7237 -0.0277 -0.2398 0.088 Uiso 1 1 calc R . 1
C17 C 0.7943(3) 0.0863(3) -0.0781(3) 0.0640(16) Uani 1 1 d . . 1
H19 H 0.8123 0.1152 -0.0374 0.077 Uiso 1 1 calc R . 1
C18 C 0.6969(3) 0.0268(3) -0.1747(3) 0.0632(16) Uani 1 1 d . . 1
H17 H 0.6488 0.0157 -0.1993 0.076 Uiso 1 1 calc R . 1
C19 C 0.7233(3) 0.0696(3) -0.1136(3) 0.0497(13) Uani 1 1 d . . 1
C20 C 0.6751(3) 0.0973(3) -0.0870(3) 0.0511(13) Uani 1 1 d . . 1
C21 C 0.9102(3) -0.0618(3) -0.1457(3) 0.0629(16) Uani 1 1 d . . 1
C22 C 0.9690(3) -0.0755(3) -0.1549(3) 0.0669(16) Uani 1 1 d . . 1
H23 H 0.9764 -0.0493 -0.1879 0.080 Uiso 1 1 calc R . 1
C23 C 0.9035(4) -0.0998(4) -0.0937(4) 0.084(2) Uani 1 1 d . . 1
H26 H 0.8650 -0.0911 -0.0861 0.101 Uiso 1 1 calc R . 1
C24 C 0.9526(4) -0.1503(4) -0.0528(4) 0.080(2) Uani 1 1 d . . 1
H28 H 0.9470 -0.1742 -0.0174 0.096 Uiso 1 1 calc R . 1
C25 C 1.0165(3) -0.1286(3) -0.1143(3) 0.0645(16) Uani 1 1 d . . 1
H24 H 1.0544 -0.1388 -0.1224 0.077 Uiso 1 1 calc R . 1
C26 C 1.0096(3) -0.1668(3) -0.0624(3) 0.0582(14) Uani 1 1 d . . 1
C27 C 1.0578(3) -0.2273(3) -0.0234(4) 0.0624(15) Uani 1 1 d . . 1
C28 C 0.8439(3) 0.0059(3) -0.2588(4) 0.0681(17) Uani 1 1 d . . 1
C29 C 0.8442(3) -0.0449(4) -0.3058(4) 0.0735(18) Uani 1 1 d . . 1
H34 H 0.8562 -0.0918 -0.2903 0.088 Uiso 1 1 calc R . 1
C30 C 0.8238(4) 0.0745(4) -0.2846(4) 0.096(2) Uani 1 1 d . . 1
H30 H 0.8213 0.1098 -0.2550 0.115 Uiso 1 1 calc R . 1
C31 C 0.8076(5) 0.0905(5) -0.3538(5) 0.112(3) Uani 1 1 d . . 1
H31 H 0.7951 0.1370 -0.3704 0.135 Uiso 1 1 calc R . 1
C32 C 0.8274(4) -0.0273(5) -0.3744(4) 0.096(2) Uani 1 1 d . . 1
H33 H 0.8284 -0.0626 -0.4047 0.115 Uiso 1 1 calc R . 1
C33 C 0.8094(5) 0.0393(6) -0.3992(5) 0.106(3) Uani 1 1 d . . 1
H32 H 0.7983 0.0507 -0.4460 0.127 Uiso 1 1 calc R . 1
N1 N 0.6118(2) 0.0806(2) 0.0459(2) 0.0520(11) Uani 1 1 d . A 1
N2 N 0.7695(2) -0.2936(2) 0.3922(2) 0.0539(11) Uani 1 1 d . . 1
N3 N 0.8606(3) -0.0106(3) -0.1874(3) 0.0753(15) Uani 1 1 d . . 1
O1 O 0.6103(2) 0.0875(2) -0.1228(2) 0.0735(12) Uani 1 1 d . . 1
O2 O 0.70447(18) 0.12868(19) -0.0267(2) 0.0536(9) Uani 1 1 d . . 1
O3 O 1.0556(2) -0.2551(3) 0.0287(3) 0.0890(14) Uani 1 1 d . . 1
O4 O 1.0987(2) -0.2495(2) -0.0450(2) 0.0703(11) Uani 1 1 d . . 1
OW1 O 0.5000 0.0207(4) -0.2500 0.108(2) Uani 1 2 d S B 1
Zn1 Zn 0.64803(3) 0.16811(3) 0.01498(3) 0.0494(2) Uani 1 1 d . . 1
OW2 O 0.7107(18) -0.1831(16) -0.1187(18) 0.313(14) Uiso 0.50 1 d P C 1
OW4 O 1.0000 0.1498(19) -0.2500 0.466(18) Uiso 1 2 d S D 1
OW3 O 0.9603(18) 0.2239(19) -0.165(2) 0.62(2) Uiso 1 1 d . E 1
OW5 O 0.6198(15) -0.1354(17) -0.1266(15) 0.298(13) Uiso 0.50 1 d P F 1
OW6 O 0.8778(19) 0.3134(17) -0.265(2) 0.605(19) Uiso 1 1 d . G 1
OW7 O 0.647(3) -0.226(4) -0.041(3) 0.54(3) Uiso 0.50 1 d P H 1


_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 1.309(7) . ?
C1 C2 1.367(8) . ?
C1 H2 0.9300 . ?
C2 C3 1.373(8) . ?
C2 H3 0.9300 . ?
C3 C4 1.353(8) . ?
C3 C6 1.499(8) . ?
C4 C5 1.390(8) . ?
C4 H5 0.9300 . ?
C5 N1 1.316(7) . ?
C5 H6 0.9300 . ?
C6 C7 1.493(8) . ?
C6 H7A 0.9700 . ?
C6 H7B 0.9700 . ?
C7 C8 1.470(8) . ?
C7 H8A 0.9700 . ?
C7 H8B 0.9700 . ?
C8 C9 1.485(8) . ?
C8 H9A 0.9700 . ?
C8 H9B 0.9700 . ?
C9 C10 1.376(8) . ?
C9 C12 1.397(8) . ?
C10 C11 1.363(8) . ?
C10 H14 0.9300 . ?
C11 N2 1.340(7) . ?
C11 H13 0.9300 . ?
C12 C13 1.373(7) . ?
C12 H11 0.9300 . ?
C13 N2 1.348(7) . ?
C13 H12 0.9300 . ?
C14 C15 1.385(8) . ?
C14 C16 1.386(9) . ?
C14 N3 1.438(7) . ?
C15 C17 1.388(8) . ?
C15 H20 0.9300 . ?
C16 C18 1.380(8) . ?
C16 H16 0.9300 . ?
C17 C19 1.374(7) . ?
C17 H19 0.9300 . ?
C18 C19 1.392(7) . ?
C18 H17 0.9300 . ?
C19 C20 1.492(7) . ?
C20 O1 1.237(6) . ?
C20 O2 1.267(6) . ?
C21 C23 1.378(9) . ?
C21 N3 1.388(7) . ?
C21 C22 1.392(8) . ?
C22 C25 1.387(8) . ?
C22 H23 0.9300 . ?
C23 C24 1.371(8) . ?
C23 H26 0.9300 . ?
C24 C26 1.369(8) . ?
C24 H28 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H24 0.9300 . ?
C26 C27 1.488(8) . ?
C27 O4 1.241(7) . ?
C27 O3 1.243(7) . ?
C27 Zn1 2.595(6) 3_545 ?
C28 C29 1.379(8) . ?
C28 C30 1.381(9) . ?
C28 N3 1.414(8) . ?
C29 C32 1.360(9) . ?
C29 H34 0.9300 . ?
C30 C31 1.370(10) . ?
C30 H30 0.9300 . ?
C31 C33 1.371(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.337(11) . ?
C32 H33 0.9300 . ?
C33 H32 0.9300 . ?
N1 Zn1 2.052(4) . ?
N2 Zn1 2.045(4) 4_645 ?
O2 Zn1 1.957(3) . ?
O4 Zn1 1.955(4) 3_545 ?
Zn1 O4 1.955(4) 3_455 ?
Zn1 N2 2.045(4) 4_655 ?
Zn1 C27 2.595(6) 3_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
N1 C1 C2 122.4(6) . . ?
N1 C1 H2 118.8 . . ?
C2 C1 H2 118.8 . . ?
C1 C2 C3 121.1(6) . . ?
C1 C2 H3 119.5 . . ?
C3 C2 H3 119.5 . . ?
C4 C3 C2 116.0(6) . . ?
C4 C3 C6 123.1(6) . . ?
C2 C3 C6 120.9(6) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H5 119.9 . . ?
C5 C4 H5 119.9 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H6 118.7 . . ?
C4 C5 H6 118.7 . . ?
C7 C6 C3 112.2(5) . . ?
C7 C6 H7A 109.2 . . ?
C3 C6 H7A 109.2 . . ?
C7 C6 H7B 109.2 . . ?
C3 C6 H7B 109.2 . . ?
H7A C6 H7B 107.9 . . ?
C8 C7 C6 116.1(5) . . ?
C8 C7 H8A 108.3 . . ?
C6 C7 H8A 108.3 . . ?
C8 C7 H8B 108.3 . . ?
C6 C7 H8B 108.3 . . ?
H8A C7 H8B 107.4 . . ?
C7 C8 C9 114.7(5) . . ?
C7 C8 H9A 108.6 . . ?
C9 C8 H9A 108.6 . . ?
C7 C8 H9B 108.6 . . ?
C9 C8 H9B 108.6 . . ?
H9A C8 H9B 107.6 . . ?
C10 C9 C12 116.3(5) . . ?
C10 C9 C8 122.1(6) . . ?
C12 C9 C8 121.6(6) . . ?
C11 C10 C9 122.0(6) . . ?
C11 C10 H14 119.0 . . ?
C9 C10 H14 119.0 . . ?
N2 C11 C10 121.4(6) . . ?
N2 C11 H13 119.3 . . ?
C10 C11 H13 119.3 . . ?
C13 C12 C9 119.5(5) . . ?
C13 C12 H11 120.3 . . ?
C9 C12 H11 120.3 . . ?
N2 C13 C12 122.7(5) . . ?
N2 C13 H12 118.6 . . ?
C12 C13 H12 118.6 . . ?
C15 C14 C16 118.9(5) . . ?
C15 C14 N3 120.3(6) . . ?
C16 C14 N3 120.7(6) . . ?
C14 C15 C17 120.6(6) . . ?
C14 C15 H20 119.7 . . ?
C17 C15 H20 119.7 . . ?
C18 C16 C14 120.6(6) . . ?
C18 C16 H16 119.7 . . ?
C14 C16 H16 119.7 . . ?
C19 C17 C15 120.3(6) . . ?
C19 C17 H19 119.9 . . ?
C15 C17 H19 119.9 . . ?
C16 C18 C19 120.2(6) . . ?
C16 C18 H17 119.9 . . ?
C19 C18 H17 119.9 . . ?
C17 C19 C18 119.4(5) . . ?
C17 C19 C20 120.2(5) . . ?
C18 C19 C20 120.4(5) . . ?
O1 C20 O2 123.9(5) . . ?
O1 C20 C19 119.8(5) . . ?
O2 C20 C19 116.3(5) . . ?
C23 C21 N3 121.6(5) . . ?
C23 C21 C22 117.9(5) . . ?
N3 C21 C22 120.6(6) . . ?
C25 C22 C21 119.5(6) . . ?
C25 C22 H23 120.3 . . ?
C21 C22 H23 120.3 . . ?
C24 C23 C21 121.3(6) . . ?
C24 C23 H26 119.4 . . ?
C21 C23 H26 119.4 . . ?
C26 C24 C23 122.1(6) . . ?
C26 C24 H28 118.9 . . ?
C23 C24 H28 118.9 . . ?
C26 C25 C22 122.5(5) . . ?
C26 C25 H24 118.7 . . ?
C22 C25 H24 118.7 . . ?
C24 C26 C25 116.7(5) . . ?
C24 C26 C27 121.5(6) . . ?
C25 C26 C27 121.6(5) . . ?
O4 C27 O3 121.6(6) . . ?
O4 C27 C26 118.5(6) . . ?
O3 C27 C26 119.9(6) . . ?
O4 C27 Zn1 46.3(3) . 3_545 ?
O3 C27 Zn1 75.3(3) . 3_545 ?
C26 C27 Zn1 164.5(5) . 3_545 ?
C29 C28 C30 117.6(7) . . ?
C29 C28 N3 122.6(6) . . ?
C30 C28 N3 119.8(6) . . ?
C32 C29 C28 121.1(7) . . ?
C32 C29 H34 119.4 . . ?
C28 C29 H34 119.4 . . ?
C31 C30 C28 119.8(8) . . ?
C31 C30 H30 120.1 . . ?
C28 C30 H30 120.1 . . ?
C30 C31 C33 121.5(8) . . ?
C30 C31 H31 119.2 . . ?
C33 C31 H31 119.2 . . ?
C33 C32 C29 121.6(8) . . ?
C33 C32 H33 119.2 . . ?
C29 C32 H33 119.2 . . ?
C32 C33 C31 118.3(8) . . ?
C32 C33 H32 120.8 . . ?
C31 C33 H32 120.8 . . ?
C1 N1 C5 117.7(5) . . ?
C1 N1 Zn1 117.9(4) . . ?
C5 N1 Zn1 124.1(4) . . ?
C11 N2 C13 118.0(5) . . ?
C11 N2 Zn1 123.2(4) . 4_645 ?
C13 N2 Zn1 118.8(4) . 4_645 ?
C21 N3 C28 123.7(5) . . ?
C21 N3 C14 117.9(5) . . ?
C28 N3 C14 117.1(5) . . ?
C20 O2 Zn1 121.0(3) . . ?
C27 O4 Zn1 106.4(4) . 3_545 ?
O4 Zn1 O2 105.22(17) 3_455 . ?
O4 Zn1 N2 107.37(17) 3_455 4_655 ?
O2 Zn1 N2 97.45(17) . 4_655 ?
O4 Zn1 N1 131.85(17) 3_455 . ?
O2 Zn1 N1 104.89(16) . . ?
N2 Zn1 N1 104.94(18) 4_655 . ?
O4 Zn1 C27 27.31(19) 3_455 3_455 ?
O2 Zn1 C27 132.4(2) . 3_455 ?
N2 Zn1 C27 102.06(18) 4_655 3_455 ?
N1 Zn1 C27 111.18(19) . 3_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.0(12) . . . . ?
C1 C2 C3 C4 -2.0(10) . . . . ?
C1 C2 C3 C6 179.8(6) . . . . ?
C2 C3 C4 C5 3.0(9) . . . . ?
C6 C3 C4 C5 -178.8(6) . . . . ?
C3 C4 C5 N1 -1.3(10) . . . . ?
C4 C3 C6 C7 -103.9(7) . . . . ?
C2 C3 C6 C7 74.2(8) . . . . ?
C3 C6 C7 C8 176.9(7) . . . . ?
C6 C7 C8 C9 -175.7(7) . . . . ?
C7 C8 C9 C10 -54.1(9) . . . . ?
C7 C8 C9 C12 125.2(7) . . . . ?
C12 C9 C10 C11 -2.2(10) . . . . ?
C8 C9 C10 C11 177.1(6) . . . . ?
C9 C10 C11 N2 3.1(11) . . . . ?
C10 C9 C12 C13 0.3(8) . . . . ?
C8 C9 C12 C13 -179.1(5) . . . . ?
C9 C12 C13 N2 1.0(8) . . . . ?
C16 C14 C15 C17 1.8(10) . . . . ?
N3 C14 C15 C17 -179.6(6) . . . . ?
C15 C14 C16 C18 -1.5(10) . . . . ?
N3 C14 C16 C18 179.9(6) . . . . ?
C14 C15 C17 C19 -0.8(10) . . . . ?
C14 C16 C18 C19 0.3(10) . . . . ?
C15 C17 C19 C18 -0.5(9) . . . . ?
C15 C17 C19 C20 179.7(6) . . . . ?
C16 C18 C19 C17 0.8(9) . . . . ?
C16 C18 C19 C20 -179.5(5) . . . . ?
C17 C19 C20 O1 173.5(5) . . . . ?
C18 C19 C20 O1 -6.3(8) . . . . ?
C17 C19 C20 O2 -8.2(8) . . . . ?
C18 C19 C20 O2 172.0(5) . . . . ?
C23 C21 C22 C25 3.0(10) . . . . ?
N3 C21 C22 C25 -177.8(6) . . . . ?
N3 C21 C23 C24 179.9(7) . . . . ?
C22 C21 C23 C24 -0.9(11) . . . . ?
C21 C23 C24 C26 -1.5(12) . . . . ?
C21 C22 C25 C26 -2.9(9) . . . . ?
C23 C24 C26 C25 1.6(11) . . . . ?
C23 C24 C26 C27 -173.0(7) . . . . ?
C22 C25 C26 C24 0.6(9) . . . . ?
C22 C25 C26 C27 175.2(6) . . . . ?
C24 C26 C27 O4 164.7(6) . . . . ?
C25 C26 C27 O4 -9.6(9) . . . . ?
C24 C26 C27 O3 -14.1(9) . . . . ?
C25 C26 C27 O3 171.6(6) . . . . ?
C24 C26 C27 Zn1 154.8(13) . . . 3_545 ?
C25 C26 C27 Zn1 -19.6(19) . . . 3_545 ?
C30 C28 C29 C32 1.9(10) . . . . ?
N3 C28 C29 C32 179.5(6) . . . . ?
C29 C28 C30 C31 -2.3(11) . . . . ?
N3 C28 C30 C31 -180.0(7) . . . . ?
C28 C30 C31 C33 1.3(14) . . . . ?
C28 C29 C32 C33 -0.5(12) . . . . ?
C29 C32 C33 C31 -0.6(14) . . . . ?
C30 C31 C33 C32 0.1(14) . . . . ?
C2 C1 N1 C5 2.9(10) . . . . ?
C2 C1 N1 Zn1 177.9(6) . . . . ?
C4 C5 N1 C1 -1.8(9) . . . . ?
C4 C5 N1 Zn1 -176.4(5) . . . . ?
C10 C11 N2 C13 -1.7(10) . . . . ?
C10 C11 N2 Zn1 179.2(5) . . . 4_645 ?
C12 C13 N2 C11 -0.3(8) . . . . ?
C12 C13 N2 Zn1 178.8(4) . . . 4_645 ?
C23 C21 N3 C28 -149.5(7) . . . . ?
C22 C21 N3 C28 31.3(10) . . . . ?
C23 C21 N3 C14 17.3(10) . . . . ?
C22 C21 N3 C14 -161.9(6) . . . . ?
C29 C28 N3 C21 33.9(10) . . . . ?
C30 C28 N3 C21 -148.5(7) . . . . ?
C29 C28 N3 C14 -133.0(6) . . . . ?
C30 C28 N3 C14 44.6(9) . . . . ?
C15 C14 N3 C21 70.1(8) . . . . ?
C16 C14 N3 C21 -111.3(7) . . . . ?
C15 C14 N3 C28 -122.2(7) . . . . ?
C16 C14 N3 C28 56.4(9) . . . . ?
O1 C20 O2 Zn1 -1.9(7) . . . . ?
C19 C20 O2 Zn1 179.8(3) . . . . ?
O3 C27 O4 Zn1 2.4(7) . . . 3_545 ?
C26 C27 O4 Zn1 -176.4(4) . . . 3_545 ?
C20 O2 Zn1 O4 -70.3(4) . . . 3_455 ?
C20 O2 Zn1 N2 179.3(4) . . . 4_655 ?
C20 O2 Zn1 N1 71.7(4) . . . . ?
C20 O2 Zn1 C27 -66.8(4) . . . 3_455 ?
C1 N1 Zn1 O4 126.5(5) . . . 3_455 ?
C5 N1 Zn1 O4 -58.9(5) . . . 3_455 ?
C1 N1 Zn1 O2 -0.6(5) . . . . ?
C5 N1 Zn1 O2 174.0(4) . . . . ?
C1 N1 Zn1 N2 -102.7(5) . . . 4_655 ?
C5 N1 Zn1 N2 71.9(5) . . . 4_655 ?
C1 N1 Zn1 C27 147.7(5) . . . 3_455 ?
C5 N1 Zn1 C27 -37.7(5) . . . 3_455 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.174
####################################################################### 
# 
# 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_133
_database_code_depnum_ccdc_archive 'CCDC 1058545'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H54 N10 O12 Zn0 Zn2'
_chemical_formula_weight         1430.03

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3887(18)
_cell_length_b                   15.538(2)
_cell_length_c                   17.003(2)
_cell_angle_alpha                87.718(3)
_cell_angle_beta                 65.714(2)
_cell_angle_gamma                76.845(3)
_cell_volume                     3367.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      28.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            25205
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1719
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         28.44
_reflns_number_total             16823
_reflns_number_gt                6927
_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)+(0.1180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16823
_refine_ls_number_parameters     896
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.973
_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 0.1664(8) 0.8023(9) 1.1894(7) 0.098(3) Uani 1 1 d U . 1
C2 C 0.0462(5) 0.8418(7) 1.2316(5) 0.074(3) Uani 1 1 d . . 1
C3 C -0.0250(7) 0.7883(6) 1.2682(8) 0.106(4) Uani 1 1 d . . 1
H3 H -0.0007 0.7276 1.2694 0.128 Uiso 1 1 calc R . 1
C4 C 0.0093(5) 0.9301(6) 1.2351(5) 0.072(3) Uani 1 1 d . . 1
H4 H 0.0560 0.9667 1.2144 0.086 Uiso 1 1 calc R . 1
C5 C -0.0980(5) 0.9670(5) 1.2693(5) 0.061(2) Uani 1 1 d . . 1
H5 H -0.1229 1.0278 1.2698 0.073 Uiso 1 1 calc R . 1
C6 C -0.1305(6) 0.8249(5) 1.3022(6) 0.087(3) Uani 1 1 d . . 1
H6 H -0.1773 0.7885 1.3254 0.105 Uiso 1 1 calc R . 1
C7 C -0.1675(5) 0.9123(5) 1.3027(4) 0.0456(17) Uani 1 1 d . . 1
C8 C -0.3901(7) 1.1816(6) 1.4962(5) 0.071(2) Uani 1 1 d . . 1
H8 H -0.4124 1.2334 1.5310 0.085 Uiso 1 1 calc R . 1
C9 C -0.3131(6) 1.1135(6) 1.5001(5) 0.071(2) Uani 1 1 d . . 1
H9 H -0.2829 1.1191 1.5381 0.085 Uiso 1 1 calc R . 1
C10 C -0.4333(6) 1.1716(5) 1.4401(5) 0.066(2) Uani 1 1 d . . 1
H10 H -0.4863 1.2172 1.4375 0.080 Uiso 1 1 calc R . 1
C11 C -0.2802(5) 1.0379(5) 1.4494(4) 0.0546(19) Uani 1 1 d . . 1
H11 H -0.2288 0.9921 1.4541 0.065 Uiso 1 1 calc R . 1
C12 C -0.4005(5) 1.0952(5) 1.3865(4) 0.0541(18) Uani 1 1 d . . 1
H12 H -0.4307 1.0896 1.3486 0.065 Uiso 1 1 calc R . 1
C13 C -0.3214(4) 1.0276(4) 1.3911(4) 0.0419(15) Uani 1 1 d . . 1
C14 C -0.3315(4) 0.9222(4) 1.2902(4) 0.0416(15) Uani 1 1 d . . 1
C15 C -0.2802(5) 0.9026(5) 1.2019(4) 0.0536(19) Uani 1 1 d . . 1
H15 H -0.2117 0.9089 1.1729 0.064 Uiso 1 1 calc R . 1
C16 C -0.4345(5) 0.9149(5) 1.3313(4) 0.0531(18) Uani 1 1 d . . 1
H16 H -0.4716 0.9288 1.3904 0.064 Uiso 1 1 calc R . 1
C17 C -0.3279(5) 0.8742(5) 1.1566(4) 0.0534(18) Uani 1 1 d . . 1
H17 H -0.2907 0.8603 1.0975 0.064 Uiso 1 1 calc R . 1
C18 C -0.4814(5) 0.8871(5) 1.2845(4) 0.0536(19) Uani 1 1 d . . 1
H18 H -0.5506 0.8824 1.3128 0.064 Uiso 1 1 calc R . 1
C19 C -0.4288(5) 0.8656(4) 1.1960(4) 0.0429(15) Uani 1 1 d . . 1
C20 C -0.4771(5) 0.8323(4) 1.1439(4) 0.0447(16) Uani 1 1 d . . 1
C21 C -0.5041(5) 0.8446(4) 0.9360(4) 0.0444(16) Uani 1 1 d . . 1
H21 H -0.4565 0.8576 0.9550 0.053 Uiso 1 1 calc R . 1
C22 C -0.6368(5) 0.8069(5) 0.9332(4) 0.0524(18) Uani 1 1 d . . 1
H22 H -0.6996 0.7893 0.9506 0.063 Uiso 1 1 calc R . 1
C23 C -0.5785(5) 0.8251(5) 0.8522(4) 0.058(2) Uani 1 1 d . . 1
H23 H -0.5927 0.8212 0.8039 0.069 Uiso 1 1 calc R . 1
C24 C -0.4096(5) 0.8750(4) 0.7832(4) 0.0389(15) Uani 1 1 d . . 1
C25 C -0.3675(5) 0.9412(5) 0.7963(4) 0.0508(17) Uani 1 1 d . . 1
H25 H -0.3956 0.9712 0.8503 0.061 Uiso 1 1 calc R . 1
C26 C -0.3693(5) 0.8299(5) 0.7041(4) 0.0537(18) Uani 1 1 d . . 1
H26 H -0.3974 0.7846 0.6958 0.064 Uiso 1 1 calc R . 1
C27 C -0.2833(5) 0.9629(5) 0.7290(4) 0.0509(17) Uani 1 1 d . . 1
H27 H -0.2548 1.0081 0.7370 0.061 Uiso 1 1 calc R . 1
C28 C -0.2860(6) 0.8534(5) 0.6371(4) 0.066(2) Uani 1 1 d . . 1
H28 H -0.2595 0.8255 0.5823 0.079 Uiso 1 1 calc R . 1
C29 C -0.2426(5) 0.9179(5) 0.6513(4) 0.0512(18) Uani 1 1 d . . 1
C30 C -0.0659(5) 0.8842(4) 0.5416(4) 0.0516(18) Uani 1 1 d . . 1
C31 C -0.0037(5) 0.8999(5) 0.4591(4) 0.0467(16) Uani 1 1 d . . 1
H31 H -0.0260 0.9486 0.4324 0.056 Uiso 1 1 calc R . 1
C32 C -0.0315(6) 0.8144(6) 0.5821(5) 0.088(3) Uani 1 1 d . . 1
H32 H -0.0724 0.8057 0.6392 0.106 Uiso 1 1 calc R . 1
C33 C 0.0919(5) 0.8431(5) 0.4161(4) 0.0460(16) Uani 1 1 d . . 1
H33 H 0.1345 0.8540 0.3601 0.055 Uiso 1 1 calc R . 1
C34 C 0.0645(6) 0.7571(5) 0.5374(5) 0.086(3) Uani 1 1 d . . 1
H34 H 0.0876 0.7088 0.5642 0.103 Uiso 1 1 calc R . 1
C35 C 0.1257(5) 0.7709(4) 0.4538(4) 0.0470(16) Uani 1 1 d . . 1
C36 C 0.3133(5) 0.7272(5) 0.3446(4) 0.0466(17) Uani 1 1 d . . 1
H36 H 0.3248 0.7822 0.3251 0.056 Uiso 1 1 calc R . 1
C37 C 0.3816(5) 0.6480(5) 0.3184(4) 0.0450(16) Uani 1 1 d . . 1
H37 H 0.4502 0.6401 0.2771 0.054 Uiso 1 1 calc R . 1
C38 C 0.2412(5) 0.6217(5) 0.4136(4) 0.063(2) Uani 1 1 d . . 1
H38 H 0.1923 0.5926 0.4516 0.075 Uiso 1 1 calc R . 1
C39 C 0.4401(5) 0.4147(5) 0.4994(4) 0.0560(19) Uani 1 1 d . . 1
H39 H 0.5087 0.4197 0.4680 0.067 Uiso 1 1 calc R . 1
C40 C 0.3961(5) 0.4069(5) 0.5859(4) 0.061(2) Uani 1 1 d . . 1
H40 H 0.4273 0.4068 0.6241 0.073 Uiso 1 1 calc R . 1
C41 C 0.2851(5) 0.4029(5) 0.5305(4) 0.0489(17) Uani 1 1 d . . 1
H41 H 0.2246 0.3979 0.5254 0.059 Uiso 1 1 calc R . 1
C42 C 0.2184(5) 0.3912(4) 0.6895(4) 0.0408(15) Uani 1 1 d . . 1
C43 C 0.1153(5) 0.4310(4) 0.7107(4) 0.0428(16) Uani 1 1 d . . 1
H43 H 0.0957 0.4621 0.6700 0.051 Uiso 1 1 calc R . 1
C44 C 0.2486(5) 0.3431(4) 0.7491(4) 0.0450(16) Uani 1 1 d . . 1
H44 H 0.3183 0.3144 0.7341 0.054 Uiso 1 1 calc R . 1
C45 C 0.0403(5) 0.4251(4) 0.7926(4) 0.0445(16) Uani 1 1 d . . 1
H45 H -0.0299 0.4514 0.8065 0.053 Uiso 1 1 calc R . 1
C46 C 0.1736(5) 0.3388(5) 0.8309(4) 0.0485(17) Uani 1 1 d . . 1
H46 H 0.1932 0.3074 0.8715 0.058 Uiso 1 1 calc R . 1
C47 C 0.0694(5) 0.3803(4) 0.8537(4) 0.0437(16) Uani 1 1 d . . 1
C48 C -0.1036(5) 0.4137(5) 0.9645(4) 0.0475(17) Uani 1 1 d . . 1
C49 C -0.1343(5) 0.5016(5) 0.9892(4) 0.0560(19) Uani 1 1 d . . 1
H49 H -0.0845 0.5336 0.9826 0.067 Uiso 1 1 calc R . 1
C50 C -0.1753(5) 0.3658(5) 0.9721(4) 0.0527(18) Uani 1 1 d . . 1
H50 H -0.1536 0.3057 0.9554 0.063 Uiso 1 1 calc R . 1
C51 C -0.2392(5) 0.5430(5) 1.0239(4) 0.0485(17) Uani 1 1 d . . 1
H51 H -0.2608 0.6025 1.0427 0.058 Uiso 1 1 calc R . 1
C52 C -0.2808(5) 0.4078(5) 1.0048(4) 0.0496(17) Uani 1 1 d . . 1
H52 H -0.3302 0.3761 1.0091 0.060 Uiso 1 1 calc R . 1
C53 C -0.3121(4) 0.4955(4) 1.0305(4) 0.0383(14) Uani 1 1 d . . 1
C54 C -0.5077(5) 0.5057(4) 1.1100(4) 0.0437(16) Uani 1 1 d . . 1
H54 H -0.5079 0.4476 1.1254 0.052 Uiso 1 1 calc R . 1
C55 C -0.5922(5) 0.5745(4) 1.1288(4) 0.0422(15) Uani 1 1 d . . 1
H55 H -0.6616 0.5711 1.1596 0.051 Uiso 1 1 calc R . 1
C56 C -0.4562(5) 0.6268(4) 1.0565(4) 0.0452(16) Uani 1 1 d . . 1
H56 H -0.4133 0.6651 1.0283 0.054 Uiso 1 1 calc R . 1
C57 C 0.2513(6) 0.4027(5) 0.3028(5) 0.0523(18) Uani 1 1 d . . 1
C58 C 0.1967(5) 0.3691(4) 0.2566(4) 0.0438(16) Uani 1 1 d . . 1
C59 C 0.2503(5) 0.3267(5) 0.1748(4) 0.0478(17) Uani 1 1 d . . 1
H59 H 0.3222 0.3215 0.1463 0.057 Uiso 1 1 calc R . 1
C60 C 0.0906(5) 0.3753(4) 0.2967(4) 0.0424(15) Uani 1 1 d . . 1
H60 H 0.0529 0.4032 0.3517 0.051 Uiso 1 1 calc R . 1
C61 C 0.2000(4) 0.2920(4) 0.1347(4) 0.0450(16) Uani 1 1 d . . 1
H61 H 0.2377 0.2643 0.0796 0.054 Uiso 1 1 calc R . 1
C62 C 0.0388(4) 0.3415(4) 0.2577(4) 0.0405(15) Uani 1 1 d . . 1
H62 H -0.0333 0.3476 0.2860 0.049 Uiso 1 1 calc R . 1
C63 C 0.0929(4) 0.2984(4) 0.1767(4) 0.0352(14) Uani 1 1 d . . 1
C64 C 0.1513(7) 0.0158(6) 0.0043(7) 0.089(3) Uani 1 1 d . . 1
H64 H 0.1740 -0.0400 -0.0240 0.107 Uiso 1 1 calc R . 1
C65 C 0.0794(6) 0.0791(6) -0.0117(5) 0.070(2) Uani 1 1 d . . 1
H65 H 0.0526 0.0670 -0.0503 0.084 Uiso 1 1 calc R . 1
C66 C 0.1905(7) 0.0329(6) 0.0615(6) 0.078(3) Uani 1 1 d . . 1
H66 H 0.2411 -0.0107 0.0702 0.093 Uiso 1 1 calc R . 1
C67 C 0.0469(5) 0.1625(5) 0.0309(4) 0.0527(18) Uani 1 1 d . . 1
H67 H 0.0006 0.2073 0.0185 0.063 Uiso 1 1 calc R . 1
C68 C 0.1561(5) 0.1134(5) 0.1059(5) 0.0554(19) Uani 1 1 d . . 1
H68 H 0.1817 0.1241 0.1458 0.066 Uiso 1 1 calc R . 1
C69 C 0.0826(5) 0.1794(4) 0.0913(4) 0.0424(15) Uani 1 1 d . . 1
C70 C -0.0724(4) 0.2917(4) 0.1728(4) 0.0381(14) Uani 1 1 d . . 1
C71 C -0.1363(5) 0.2332(5) 0.2100(5) 0.060(2) Uani 1 1 d . . 1
H71 H -0.1059 0.1742 0.2128 0.071 Uiso 1 1 calc R . 1
C72 C -0.1193(5) 0.3775(4) 0.1691(4) 0.0430(15) Uani 1 1 d . . 1
H72 H -0.0781 0.4177 0.1438 0.052 Uiso 1 1 calc R . 1
C73 C -0.2421(5) 0.2605(5) 0.2424(5) 0.062(2) Uani 1 1 d . . 1
H73 H -0.2832 0.2202 0.2677 0.075 Uiso 1 1 calc R . 1
C74 C -0.2265(5) 0.4055(5) 0.2024(4) 0.0459(16) Uani 1 1 d . . 1
H74 H -0.2571 0.4647 0.2007 0.055 Uiso 1 1 calc R . 1
C75 C -0.2892(5) 0.3464(5) 0.2384(4) 0.0491(18) Uani 1 1 d . . 1
C76 C -0.4071(5) 0.3738(6) 0.2751(4) 0.055(2) Uani 1 1 d . . 1
N1 N -0.2781(4) 0.9491(4) 1.3355(3) 0.0460(14) Uani 1 1 d . . 1
N2 N -0.5891(4) 0.8185(3) 0.9862(3) 0.0418(13) Uani 1 1 d . . 1
N3 N -0.4941(4) 0.8504(3) 0.8541(3) 0.0398(12) Uani 1 1 d . . 1
N4 N 0.2219(4) 0.7090(4) 0.4073(3) 0.0474(14) Uani 1 1 d . . 1
N5 N 0.3377(4) 0.5804(4) 0.3601(3) 0.0503(14) Uani 1 1 d . . 1
N6 N -0.5595(4) 0.6505(3) 1.0951(3) 0.0394(12) Uani 1 1 d . . 1
N7 N -0.4209(4) 0.5400(3) 1.0632(3) 0.0386(12) Uani 1 1 d . . 1
N8 N 0.2963(4) 0.3993(4) 0.6053(3) 0.0432(13) Uani 1 1 d . . 1
N9 N 0.3708(4) 0.4143(4) 0.4650(3) 0.0454(14) Uani 1 1 d . . 1
N10 N 0.0390(4) 0.2617(3) 0.1391(3) 0.0422(13) Uani 1 1 d . . 1
O1 O 0.1926(6) 0.7191(7) 1.1985(8) 0.198(5) Uani 1 1 d U . 1
O2 O 0.2215(5) 0.8485(6) 1.1683(5) 0.135(3) Uani 1 1 d U . 1
O3 O -0.5743(3) 0.8323(3) 1.1819(3) 0.0522(12) Uani 1 1 d . . 1
O4 O -0.4203(4) 0.8063(3) 1.0677(3) 0.0603(13) Uani 1 1 d . . 1
O5 O -0.1610(4) 0.9452(3) 0.5824(3) 0.0659(15) Uani 1 1 d . . 1
O6 O 0.0010(3) 0.3699(3) 0.9363(3) 0.0634(15) Uani 1 1 d . . 1
O7 O 0.2010(4) 0.4346(4) 0.3787(4) 0.0754(16) Uani 1 1 d . . 1
O8 O 0.3485(4) 0.3983(3) 0.2627(3) 0.0589(13) Uani 1 1 d . . 1
O9 O -0.4597(4) 0.3169(4) 0.2972(3) 0.0776(17) Uani 1 1 d . . 1
O10 O -0.4481(4) 0.4550(4) 0.2829(3) 0.0687(16) Uani 1 1 d . . 1
OW1 O -0.0563(13) 0.590(2) 0.4669(8) 0.74(3) Uani 1 1 d . A 1
Zn1 Zn -0.63034(5) 0.78176(5) 1.11106(4) 0.0378(2) Uani 1 1 d . . 1
Zn2 Zn 0.39695(5) 0.44596(5) 0.34144(4) 0.0423(2) Uani 1 1 d . . 1
OW2 O 0.0920(14) 0.5964(13) 0.3346(12) 0.354(9) Uiso 1 1 d . B 1


_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 1.131(14) . ?
C1 O1 1.283(15) . ?
C1 C2 1.553(11) . ?
C2 C4 1.348(11) . ?
C2 C3 1.396(13) . ?
C3 C6 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.388(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.341(10) . ?
C6 H6 0.9300 . ?
C7 N1 1.432(7) . ?
C8 C10 1.367(11) . ?
C8 C9 1.368(11) . ?
C8 H8 0.9300 . ?
C9 C11 1.356(10) . ?
C9 H9 0.9300 . ?
C10 C12 1.393(10) . ?
C10 H10 0.9300 . ?
C11 C13 1.378(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(9) . ?
C12 H12 0.9300 . ?
C13 N1 1.425(8) . ?
C14 C15 1.383(8) . ?
C14 C16 1.385(8) . ?
C14 N1 1.420(7) . ?
C15 C17 1.365(9) . ?
C15 H15 0.9300 . ?
C16 C18 1.370(9) . ?
C16 H16 0.9300 . ?
C17 C19 1.362(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.499(9) . ?
C20 O4 1.237(7) . ?
C20 O3 1.277(7) . ?
C21 N2 1.316(7) . ?
C21 N3 1.341(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.344(9) . ?
C22 N2 1.377(8) . ?
C22 H22 0.9300 . ?
C23 N3 1.372(8) . ?
C23 H23 0.9300 . ?
C24 C26 1.373(8) . ?
C24 C25 1.373(9) . ?
C24 N3 1.431(7) . ?
C25 C27 1.381(9) . ?
C25 H25 0.9300 . ?
C26 C28 1.382(9) . ?
C26 H26 0.9300 . ?
C27 C29 1.353(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(10) . ?
C28 H28 0.9300 . ?
C29 O5 1.409(7) . ?
C30 C31 1.366(8) . ?
C30 C32 1.368(9) . ?
C30 O5 1.391(7) . ?
C31 C33 1.370(8) . ?
C31 H31 0.9300 . ?
C32 C34 1.382(9) . ?
C32 H32 0.9300 . ?
C33 C35 1.363(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9300 . ?
C35 N4 1.421(8) . ?
C36 C37 1.345(9) . ?
C36 N4 1.392(7) . ?
C36 H36 0.9300 . ?
C37 N5 1.371(8) . ?
C37 H37 0.9300 . ?
C38 N5 1.330(8) . ?
C38 N4 1.330(8) . ?
C38 H38 0.9300 . ?
C39 N9 1.349(8) . ?
C39 C40 1.354(9) . ?
C39 H39 0.9300 . ?
C40 N8 1.367(8) . ?
C40 H40 0.9300 . ?
C41 N9 1.322(7) . ?
C41 N8 1.345(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(8) . ?
C42 C44 1.389(8) . ?
C42 N8 1.431(7) . ?
C43 C45 1.382(8) . ?
C43 H43 0.9300 . ?
C44 C46 1.376(8) . ?
C44 H44 0.9300 . ?
C45 C47 1.381(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.385(8) . ?
C46 H46 0.9300 . ?
C47 O6 1.373(7) . ?
C48 C49 1.362(9) . ?
C48 C50 1.367(10) . ?
C48 O6 1.387(7) . ?
C49 C51 1.377(8) . ?
C49 H49 0.9300 . ?
C50 C52 1.386(8) . ?
C50 H50 0.9300 . ?
C51 C53 1.381(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.363(9) . ?
C52 H52 0.9300 . ?
C53 N7 1.435(7) . ?
C54 C55 1.355(8) . ?
C54 N7 1.389(7) . ?
C54 H54 0.9300 . ?
C55 N6 1.386(8) . ?
C55 H55 0.9300 . ?
C56 N6 1.321(7) . ?
C56 N7 1.347(8) . ?
C56 H56 0.9300 . ?
C57 O7 1.246(8) . ?
C57 O8 1.265(8) . ?
C57 C58 1.495(9) . ?
C58 C60 1.373(8) . ?
C58 C59 1.387(9) . ?
C59 C61 1.375(8) . ?
C59 H59 0.9300 . ?
C60 C62 1.374(8) . ?
C60 H60 0.9300 . ?
C61 C63 1.388(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(8) . ?
C62 H62 0.9300 . ?
C63 N10 1.406(7) . ?
C64 C65 1.364(12) . ?
C64 C66 1.370(13) . ?
C64 H64 0.9300 . ?
C65 C67 1.394(10) . ?
C65 H65 0.9300 . ?
C66 C68 1.366(11) . ?
C66 H66 0.9300 . ?
C67 C69 1.379(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.391(9) . ?
C68 H68 0.9300 . ?
C69 N10 1.410(8) . ?
C70 C72 1.361(8) . ?
C70 C71 1.388(9) . ?
C70 N10 1.428(7) . ?
C71 C73 1.356(9) . ?
C71 H71 0.9300 . ?
C72 C74 1.373(8) . ?
C72 H72 0.9300 . ?
C73 C75 1.365(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.383(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.507(9) . ?
C76 O9 1.241(9) . ?
C76 O10 1.252(9) . ?
C76 Zn2 2.554(7) 1_455 ?
N2 Zn1 2.050(5) . ?
N5 Zn2 2.051(6) . ?
N6 Zn1 2.036(5) . ?
N9 Zn2 2.036(5) . ?
O2 Zn1 1.984(6) 1_655 ?
O3 Zn1 1.970(4) . ?
O8 Zn2 1.977(5) . ?
O9 Zn2 2.409(6) 1_455 ?
O10 Zn2 2.070(5) 1_455 ?
Zn1 O2 1.984(7) 1_455 ?
Zn2 O10 2.070(5) 1_655 ?
Zn2 O9 2.409(6) 1_655 ?
Zn2 C76 2.554(7) 1_655 ?

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 125.3(10) . . ?
O2 C1 C2 119.3(12) . . ?
O1 C1 C2 113.8(12) . . ?
C4 C2 C3 118.8(7) . . ?
C4 C2 C1 119.5(10) . . ?
C3 C2 C1 121.7(10) . . ?
C6 C3 C2 120.2(9) . . ?
C6 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C4 C5 120.7(8) . . ?
C2 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C7 C5 C4 119.5(7) . . ?
C7 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C3 121.1(8) . . ?
C7 C6 H6 119.5 . . ?
C3 C6 H6 119.5 . . ?
C6 C7 C5 119.6(6) . . ?
C6 C7 N1 120.3(6) . . ?
C5 C7 N1 120.1(6) . . ?
C10 C8 C9 118.4(8) . . ?
C10 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C11 C9 C8 120.9(8) . . ?
C11 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C10 C12 122.1(7) . . ?
C8 C10 H10 119.0 . . ?
C12 C10 H10 119.0 . . ?
C9 C11 C13 121.4(7) . . ?
C9 C11 H11 119.3 . . ?
C13 C11 H11 119.3 . . ?
C13 C12 C10 118.3(7) . . ?
C13 C12 H12 120.9 . . ?
C10 C12 H12 120.9 . . ?
C11 C13 C12 118.9(6) . . ?
C11 C13 N1 118.5(6) . . ?
C12 C13 N1 122.5(6) . . ?
C15 C14 C16 118.0(6) . . ?
C15 C14 N1 119.8(5) . . ?
C16 C14 N1 122.2(6) . . ?
C17 C15 C14 121.4(6) . . ?
C17 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C18 C16 C14 119.7(6) . . ?
C18 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
C19 C17 C15 121.4(6) . . ?
C19 C17 H17 119.3 . . ?
C15 C17 H17 119.3 . . ?
C16 C18 C19 122.1(6) . . ?
C16 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C17 C19 C18 117.3(6) . . ?
C17 C19 C20 119.5(6) . . ?
C18 C19 C20 123.2(6) . . ?
O4 C20 O3 124.8(6) . . ?
O4 C20 C19 118.0(6) . . ?
O3 C20 C19 117.3(6) . . ?
N2 C21 N3 112.1(6) . . ?
N2 C21 H21 123.9 . . ?
N3 C21 H21 123.9 . . ?
C23 C22 N2 109.4(6) . . ?
C23 C22 H22 125.3 . . ?
N2 C22 H22 125.3 . . ?
C22 C23 N3 107.0(6) . . ?
C22 C23 H23 126.5 . . ?
N3 C23 H23 126.5 . . ?
C26 C24 C25 121.1(6) . . ?
C26 C24 N3 119.5(6) . . ?
C25 C24 N3 119.3(6) . . ?
C24 C25 C27 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
C27 C25 H25 120.2 . . ?
C24 C26 C28 118.5(7) . . ?
C24 C26 H26 120.7 . . ?
C28 C26 H26 120.7 . . ?
C29 C27 C25 119.4(7) . . ?
C29 C27 H27 120.3 . . ?
C25 C27 H27 120.3 . . ?
C29 C28 C26 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C27 C29 C28 121.2(6) . . ?
C27 C29 O5 118.1(7) . . ?
C28 C29 O5 120.4(6) . . ?
C31 C30 C32 120.4(6) . . ?
C31 C30 O5 116.6(6) . . ?
C32 C30 O5 122.9(6) . . ?
C30 C31 C33 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C33 C31 H31 120.3 . . ?
C30 C32 C34 119.5(6) . . ?
C30 C32 H32 120.3 . . ?
C34 C32 H32 120.3 . . ?
C35 C33 C31 121.2(6) . . ?
C35 C33 H33 119.4 . . ?
C31 C33 H33 119.4 . . ?
C35 C34 C32 120.3(7) . . ?
C35 C34 H34 119.8 . . ?
C32 C34 H34 119.8 . . ?
C33 C35 C34 119.1(6) . . ?
C33 C35 N4 121.2(6) . . ?
C34 C35 N4 119.7(6) . . ?
C37 C36 N4 105.2(6) . . ?
C37 C36 H36 127.4 . . ?
N4 C36 H36 127.4 . . ?
C36 C37 N5 111.8(6) . . ?
C36 C37 H37 124.1 . . ?
N5 C37 H37 124.1 . . ?
N5 C38 N4 113.1(6) . . ?
N5 C38 H38 123.4 . . ?
N4 C38 H38 123.4 . . ?
N9 C39 C40 110.8(6) . . ?
N9 C39 H39 124.6 . . ?
C40 C39 H39 124.6 . . ?
C39 C40 N8 105.8(6) . . ?
C39 C40 H40 127.1 . . ?
N8 C40 H40 127.1 . . ?
N9 C41 N8 111.6(6) . . ?
N9 C41 H41 124.2 . . ?
N8 C41 H41 124.2 . . ?
C43 C42 C44 120.6(6) . . ?
C43 C42 N8 120.0(6) . . ?
C44 C42 N8 119.4(5) . . ?
C42 C43 C45 120.1(6) . . ?
C42 C43 H43 119.9 . . ?
C45 C43 H43 119.9 . . ?
C46 C44 C42 118.9(6) . . ?
C46 C44 H44 120.6 . . ?
C42 C44 H44 120.6 . . ?
C47 C45 C43 120.1(6) . . ?
C47 C45 H45 120.0 . . ?
C43 C45 H45 120.0 . . ?
C44 C46 C47 121.1(6) . . ?
C44 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
O6 C47 C45 124.6(5) . . ?
O6 C47 C46 116.1(5) . . ?
C45 C47 C46 119.2(6) . . ?
C49 C48 C50 121.0(6) . . ?
C49 C48 O6 120.2(7) . . ?
C50 C48 O6 118.7(7) . . ?
C48 C49 C51 119.8(7) . . ?
C48 C49 H49 120.1 . . ?
C51 C49 H49 120.1 . . ?
C48 C50 C52 119.3(7) . . ?
C48 C50 H50 120.3 . . ?
C52 C50 H50 120.3 . . ?
C49 C51 C53 119.5(7) . . ?
C49 C51 H51 120.2 . . ?
C53 C51 H51 120.2 . . ?
C53 C52 C50 119.9(6) . . ?
C53 C52 H52 120.0 . . ?
C50 C52 H52 120.0 . . ?
C52 C53 C51 120.3(6) . . ?
C52 C53 N7 120.5(6) . . ?
C51 C53 N7 119.2(6) . . ?
C55 C54 N7 105.8(6) . . ?
C55 C54 H54 127.1 . . ?
N7 C54 H54 127.1 . . ?
C54 C55 N6 109.7(5) . . ?
C54 C55 H55 125.1 . . ?
N6 C55 H55 125.1 . . ?
N6 C56 N7 111.2(6) . . ?
N6 C56 H56 124.4 . . ?
N7 C56 H56 124.4 . . ?
O7 C57 O8 121.8(7) . . ?
O7 C57 C58 120.0(7) . . ?
O8 C57 C58 118.3(6) . . ?
C60 C58 C59 117.4(6) . . ?
C60 C58 C57 120.2(6) . . ?
C59 C58 C57 122.3(6) . . ?
C61 C59 C58 121.8(6) . . ?
C61 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C58 C60 C62 121.7(6) . . ?
C58 C60 H60 119.1 . . ?
C62 C60 H60 119.1 . . ?
C59 C61 C63 119.8(6) . . ?
C59 C61 H61 120.1 . . ?
C63 C61 H61 120.1 . . ?
C60 C62 C63 120.5(6) . . ?
C60 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C61 118.7(5) . . ?
C62 C63 N10 119.6(5) . . ?
C61 C63 N10 121.6(5) . . ?
C65 C64 C66 121.1(9) . . ?
C65 C64 H64 119.5 . . ?
C66 C64 H64 119.5 . . ?
C64 C65 C67 118.6(8) . . ?
C64 C65 H65 120.7 . . ?
C67 C65 H65 120.7 . . ?
C68 C66 C64 120.6(9) . . ?
C68 C66 H66 119.7 . . ?
C64 C66 H66 119.7 . . ?
C69 C67 C65 120.7(7) . . ?
C69 C67 H67 119.6 . . ?
C65 C67 H67 119.6 . . ?
C66 C68 C69 119.7(8) . . ?
C66 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C67 C69 C68 119.1(6) . . ?
C67 C69 N10 118.5(6) . . ?
C68 C69 N10 122.3(6) . . ?
C72 C70 C71 118.0(6) . . ?
C72 C70 N10 121.7(5) . . ?
C71 C70 N10 120.4(6) . . ?
C73 C71 C70 121.2(7) . . ?
C73 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C70 C72 C74 121.0(6) . . ?
C70 C72 H72 119.5 . . ?
C74 C72 H72 119.5 . . ?
C71 C73 C75 120.9(7) . . ?
C71 C73 H73 119.6 . . ?
C75 C73 H73 119.6 . . ?
C72 C74 C75 120.5(6) . . ?
C72 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C73 C75 C74 118.4(6) . . ?
C73 C75 C76 119.1(7) . . ?
C74 C75 C76 122.4(7) . . ?
O9 C76 O10 122.6(7) . . ?
O9 C76 C75 120.1(8) . . ?
O10 C76 C75 117.4(7) . . ?
O9 C76 Zn2 69.1(4) . 1_455 ?
O10 C76 Zn2 53.5(3) . 1_455 ?
C75 C76 Zn2 170.4(6) . 1_455 ?
C14 N1 C13 121.8(5) . . ?
C14 N1 C7 116.5(5) . . ?
C13 N1 C7 118.7(5) . . ?
C21 N2 C22 105.2(5) . . ?
C21 N2 Zn1 127.8(4) . . ?
C22 N2 Zn1 126.2(4) . . ?
C21 N3 C23 106.2(5) . . ?
C21 N3 C24 126.2(5) . . ?
C23 N3 C24 127.6(5) . . ?
C38 N4 C36 106.4(5) . . ?
C38 N4 C35 126.6(5) . . ?
C36 N4 C35 127.0(6) . . ?
C38 N5 C37 103.5(6) . . ?
C38 N5 Zn2 126.2(5) . . ?
C37 N5 Zn2 130.1(4) . . ?
C56 N6 C55 105.9(5) . . ?
C56 N6 Zn1 118.5(4) . . ?
C55 N6 Zn1 134.5(4) . . ?
C56 N7 C54 107.4(5) . . ?
C56 N7 C53 124.2(5) . . ?
C54 N7 C53 128.3(5) . . ?
C41 N8 C40 106.6(5) . . ?
C41 N8 C42 126.9(5) . . ?
C40 N8 C42 126.5(5) . . ?
C41 N9 C39 105.1(5) . . ?
C41 N9 Zn2 131.1(4) . . ?
C39 N9 Zn2 123.1(4) . . ?
C63 N10 C69 122.1(5) . . ?
C63 N10 C70 118.3(5) . . ?
C69 N10 C70 116.4(5) . . ?
C1 O2 Zn1 111.2(9) . 1_655 ?
C20 O3 Zn1 114.9(4) . . ?
C30 O5 C29 118.4(5) . . ?
C47 O6 C48 118.8(5) . . ?
C57 O8 Zn2 108.3(4) . . ?
C76 O9 Zn2 82.1(5) . 1_455 ?
C76 O10 Zn2 97.4(5) . 1_455 ?
O3 Zn1 O2 98.5(3) . 1_455 ?
O3 Zn1 N6 104.3(2) . . ?
O2 Zn1 N6 133.3(3) 1_455 . ?
O3 Zn1 N2 117.6(2) . . ?
O2 Zn1 N2 102.0(2) 1_455 . ?
N6 Zn1 N2 102.7(2) . . ?
O8 Zn2 N9 127.9(2) . . ?
O8 Zn2 N5 108.8(2) . . ?
N9 Zn2 N5 100.2(2) . . ?
O8 Zn2 O10 113.7(2) . 1_655 ?
N9 Zn2 O10 105.8(2) . 1_655 ?
N5 Zn2 O10 94.5(2) . 1_655 ?
O8 Zn2 O9 87.20(19) . 1_655 ?
N9 Zn2 O9 86.3(2) . 1_655 ?
N5 Zn2 O9 152.2(2) . 1_655 ?
O10 Zn2 O9 57.8(2) 1_655 1_655 ?
O8 Zn2 C76 102.1(2) . 1_655 ?
N9 Zn2 C76 96.2(2) . 1_655 ?
N5 Zn2 C76 123.5(3) . 1_655 ?
O10 Zn2 C76 29.1(2) 1_655 1_655 ?
O9 Zn2 C76 28.8(2) 1_655 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 6.3(14) . . . . ?
O1 C1 C2 C4 172.5(9) . . . . ?
O2 C1 C2 C3 -172.1(11) . . . . ?
O1 C1 C2 C3 -5.9(13) . . . . ?
C4 C2 C3 C6 3.8(14) . . . . ?
C1 C2 C3 C6 -177.7(8) . . . . ?
C3 C2 C4 C5 -4.2(12) . . . . ?
C1 C2 C4 C5 177.3(7) . . . . ?
C2 C4 C5 C7 2.1(11) . . . . ?
C2 C3 C6 C7 -1.2(15) . . . . ?
C3 C6 C7 C5 -1.0(13) . . . . ?
C3 C6 C7 N1 177.6(8) . . . . ?
C4 C5 C7 C6 0.6(11) . . . . ?
C4 C5 C7 N1 -177.9(6) . . . . ?
C10 C8 C9 C11 0.1(13) . . . . ?
C9 C8 C10 C12 -0.8(12) . . . . ?
C8 C9 C11 C13 1.3(12) . . . . ?
C8 C10 C12 C13 0.1(11) . . . . ?
C9 C11 C13 C12 -2.0(10) . . . . ?
C9 C11 C13 N1 175.6(6) . . . . ?
C10 C12 C13 C11 1.3(10) . . . . ?
C10 C12 C13 N1 -176.2(6) . . . . ?
C16 C14 C15 C17 -2.0(11) . . . . ?
N1 C14 C15 C17 178.1(7) . . . . ?
C15 C14 C16 C18 1.3(10) . . . . ?
N1 C14 C16 C18 -178.8(6) . . . . ?
C14 C15 C17 C19 1.3(11) . . . . ?
C14 C16 C18 C19 0.0(11) . . . . ?
C15 C17 C19 C18 0.0(11) . . . . ?
C15 C17 C19 C20 -178.7(7) . . . . ?
C16 C18 C19 C17 -0.7(11) . . . . ?
C16 C18 C19 C20 178.0(7) . . . . ?
C17 C19 C20 O4 6.1(10) . . . . ?
C18 C19 C20 O4 -172.5(6) . . . . ?
C17 C19 C20 O3 -174.3(6) . . . . ?
C18 C19 C20 O3 7.0(10) . . . . ?
N2 C22 C23 N3 -1.4(8) . . . . ?
C26 C24 C25 C27 0.0(10) . . . . ?
N3 C24 C25 C27 177.5(6) . . . . ?
C25 C24 C26 C28 -1.0(10) . . . . ?
N3 C24 C26 C28 -178.5(6) . . . . ?
C24 C25 C27 C29 -0.8(10) . . . . ?
C24 C26 C28 C29 2.8(11) . . . . ?
C25 C27 C29 C28 2.7(11) . . . . ?
C25 C27 C29 O5 176.0(6) . . . . ?
C26 C28 C29 C27 -3.7(12) . . . . ?
C26 C28 C29 O5 -176.9(6) . . . . ?
C32 C30 C31 C33 2.5(12) . . . . ?
O5 C30 C31 C33 178.7(6) . . . . ?
C31 C30 C32 C34 -3.4(14) . . . . ?
O5 C30 C32 C34 -179.4(8) . . . . ?
C30 C31 C33 C35 0.5(11) . . . . ?
C30 C32 C34 C35 1.3(15) . . . . ?
C31 C33 C35 C34 -2.5(11) . . . . ?
C31 C33 C35 N4 176.0(6) . . . . ?
C32 C34 C35 C33 1.6(14) . . . . ?
C32 C34 C35 N4 -177.0(8) . . . . ?
N4 C36 C37 N5 1.0(7) . . . . ?
N9 C39 C40 N8 1.4(9) . . . . ?
C44 C42 C43 C45 1.3(10) . . . . ?
N8 C42 C43 C45 -178.5(6) . . . . ?
C43 C42 C44 C46 -2.2(10) . . . . ?
N8 C42 C44 C46 177.5(6) . . . . ?
C42 C43 C45 C47 1.1(10) . . . . ?
C42 C44 C46 C47 0.9(10) . . . . ?
C43 C45 C47 O6 -179.3(6) . . . . ?
C43 C45 C47 C46 -2.4(10) . . . . ?
C44 C46 C47 O6 178.6(6) . . . . ?
C44 C46 C47 C45 1.4(11) . . . . ?
C50 C48 C49 C51 1.3(10) . . . . ?
O6 C48 C49 C51 -174.6(5) . . . . ?
C49 C48 C50 C52 0.5(10) . . . . ?
O6 C48 C50 C52 176.4(5) . . . . ?
C48 C49 C51 C53 -2.3(10) . . . . ?
C48 C50 C52 C53 -1.2(10) . . . . ?
C50 C52 C53 C51 0.2(10) . . . . ?
C50 C52 C53 N7 179.0(5) . . . . ?
C49 C51 C53 C52 1.5(10) . . . . ?
C49 C51 C53 N7 -177.3(5) . . . . ?
N7 C54 C55 N6 -0.4(7) . . . . ?
O7 C57 C58 C60 1.7(10) . . . . ?
O8 C57 C58 C60 -177.8(6) . . . . ?
O7 C57 C58 C59 -174.8(7) . . . . ?
O8 C57 C58 C59 5.7(10) . . . . ?
C60 C58 C59 C61 0.1(9) . . . . ?
C57 C58 C59 C61 176.6(6) . . . . ?
C59 C58 C60 C62 -0.3(9) . . . . ?
C57 C58 C60 C62 -177.0(6) . . . . ?
C58 C59 C61 C63 -0.6(10) . . . . ?
C58 C60 C62 C63 1.1(9) . . . . ?
C60 C62 C63 C61 -1.6(9) . . . . ?
C60 C62 C63 N10 177.9(5) . . . . ?
C59 C61 C63 C62 1.3(9) . . . . ?
C59 C61 C63 N10 -178.2(6) . . . . ?
C66 C64 C65 C67 0.5(12) . . . . ?
C65 C64 C66 C68 1.9(13) . . . . ?
C64 C65 C67 C69 -3.2(11) . . . . ?
C64 C66 C68 C69 -1.7(12) . . . . ?
C65 C67 C69 C68 3.5(10) . . . . ?
C65 C67 C69 N10 -173.4(6) . . . . ?
C66 C68 C69 C67 -1.0(10) . . . . ?
C66 C68 C69 N10 175.7(6) . . . . ?
C72 C70 C71 C73 -0.4(11) . . . . ?
N10 C70 C71 C73 179.9(6) . . . . ?
C71 C70 C72 C74 0.9(9) . . . . ?
N10 C70 C72 C74 -179.5(5) . . . . ?
C70 C71 C73 C75 0.8(12) . . . . ?
C70 C72 C74 C75 -1.7(9) . . . . ?
C71 C73 C75 C74 -1.5(11) . . . . ?
C71 C73 C75 C76 179.9(6) . . . . ?
C72 C74 C75 C73 2.0(10) . . . . ?
C72 C74 C75 C76 -179.5(6) . . . . ?
C73 C75 C76 O9 -10.2(10) . . . . ?
C74 C75 C76 O9 171.3(7) . . . . ?
C73 C75 C76 O10 169.0(6) . . . . ?
C74 C75 C76 O10 -9.5(9) . . . . ?
C73 C75 C76 Zn2 152(3) . . . 1_455 ?
C74 C75 C76 Zn2 -26(3) . . . 1_455 ?
C15 C14 N1 C13 128.2(7) . . . . ?
C16 C14 N1 C13 -51.7(9) . . . . ?
C15 C14 N1 C7 -31.9(9) . . . . ?
C16 C14 N1 C7 148.2(7) . . . . ?
C11 C13 N1 C14 163.5(6) . . . . ?
C12 C13 N1 C14 -19.0(9) . . . . ?
C11 C13 N1 C7 -36.9(9) . . . . ?
C12 C13 N1 C7 140.6(6) . . . . ?
C6 C7 N1 C14 -63.6(9) . . . . ?
C5 C7 N1 C14 114.9(7) . . . . ?
C6 C7 N1 C13 135.7(7) . . . . ?
C5 C7 N1 C13 -45.8(9) . . . . ?
N3 C21 N2 C22 -0.1(7) . . . . ?
N3 C21 N2 Zn1 170.3(4) . . . . ?
C23 C22 N2 C21 0.9(8) . . . . ?
C23 C22 N2 Zn1 -169.7(5) . . . . ?
N2 C21 N3 C23 -0.7(8) . . . . ?
N2 C21 N3 C24 -178.6(5) . . . . ?
C22 C23 N3 C21 1.2(8) . . . . ?
C22 C23 N3 C24 179.1(6) . . . . ?
C26 C24 N3 C21 138.5(7) . . . . ?
C25 C24 N3 C21 -39.0(9) . . . . ?
C26 C24 N3 C23 -39.0(9) . . . . ?
C25 C24 N3 C23 143.6(7) . . . . ?
N5 C38 N4 C36 -0.3(9) . . . . ?
N5 C38 N4 C35 178.1(6) . . . . ?
C37 C36 N4 C38 -0.4(7) . . . . ?
C37 C36 N4 C35 -178.9(6) . . . . ?
C33 C35 N4 C38 -143.5(7) . . . . ?
C34 C35 N4 C38 35.1(11) . . . . ?
C33 C35 N4 C36 34.7(10) . . . . ?
C34 C35 N4 C36 -146.8(8) . . . . ?
N4 C38 N5 C37 0.9(8) . . . . ?
N4 C38 N5 Zn2 -174.9(5) . . . . ?
C36 C37 N5 C38 -1.2(8) . . . . ?
C36 C37 N5 Zn2 174.4(4) . . . . ?
N7 C56 N6 C55 0.3(7) . . . . ?
N7 C56 N6 Zn1 170.1(4) . . . . ?
C54 C55 N6 C56 0.0(7) . . . . ?
C54 C55 N6 Zn1 -167.4(4) . . . . ?
N6 C56 N7 C54 -0.5(7) . . . . ?
N6 C56 N7 C53 -177.6(5) . . . . ?
C55 C54 N7 C56 0.5(7) . . . . ?
C55 C54 N7 C53 177.5(5) . . . . ?
C52 C53 N7 C56 -151.1(6) . . . . ?
C51 C53 N7 C56 27.7(9) . . . . ?
C52 C53 N7 C54 32.5(9) . . . . ?
C51 C53 N7 C54 -148.7(6) . . . . ?
N9 C41 N8 C40 -1.4(8) . . . . ?
N9 C41 N8 C42 177.2(6) . . . . ?
C39 C40 N8 C41 -0.1(8) . . . . ?
C39 C40 N8 C42 -178.6(6) . . . . ?
C43 C42 N8 C41 -34.7(10) . . . . ?
C44 C42 N8 C41 145.6(7) . . . . ?
C43 C42 N8 C40 143.6(7) . . . . ?
C44 C42 N8 C40 -36.1(10) . . . . ?
N8 C41 N9 C39 2.2(8) . . . . ?
N8 C41 N9 Zn2 -168.0(4) . . . . ?
C40 C39 N9 C41 -2.2(8) . . . . ?
C40 C39 N9 Zn2 169.0(5) . . . . ?
C62 C63 N10 C69 -140.5(6) . . . . ?
C61 C63 N10 C69 38.9(9) . . . . ?
C62 C63 N10 C70 18.3(8) . . . . ?
C61 C63 N10 C70 -162.2(6) . . . . ?
C67 C69 N10 C63 -156.0(6) . . . . ?
C68 C69 N10 C63 27.2(9) . . . . ?
C67 C69 N10 C70 44.7(8) . . . . ?
C68 C69 N10 C70 -132.0(6) . . . . ?
C72 C70 N10 C63 62.7(8) . . . . ?
C71 C70 N10 C63 -117.6(7) . . . . ?
C72 C70 N10 C69 -137.2(6) . . . . ?
C71 C70 N10 C69 42.5(8) . . . . ?
O1 C1 O2 Zn1 18.5(16) . . . 1_655 ?
C2 C1 O2 Zn1 -177.0(5) . . . 1_655 ?
O4 C20 O3 Zn1 2.6(9) . . . . ?
C19 C20 O3 Zn1 -176.9(4) . . . . ?
C31 C30 O5 C29 157.0(7) . . . . ?
C32 C30 O5 C29 -26.8(11) . . . . ?
C27 C29 O5 C30 122.1(7) . . . . ?
C28 C29 O5 C30 -64.5(9) . . . . ?
C45 C47 O6 C48 -6.3(10) . . . . ?
C46 C47 O6 C48 176.7(6) . . . . ?
C49 C48 O6 C47 -78.2(8) . . . . ?
C50 C48 O6 C47 105.9(7) . . . . ?
O7 C57 O8 Zn2 1.3(8) . . . . ?
C58 C57 O8 Zn2 -179.2(5) . . . . ?
O10 C76 O9 Zn2 -2.2(7) . . . 1_455 ?
C75 C76 O9 Zn2 176.9(6) . . . 1_455 ?
O9 C76 O10 Zn2 2.6(8) . . . 1_455 ?
C75 C76 O10 Zn2 -176.6(5) . . . 1_455 ?
C20 O3 Zn1 O2 -152.9(5) . . . 1_455 ?
C20 O3 Zn1 N6 68.2(5) . . . . ?
C20 O3 Zn1 N2 -44.6(5) . . . . ?
C56 N6 Zn1 O3 -60.0(5) . . . . ?
C55 N6 Zn1 O3 106.1(6) . . . . ?
C56 N6 Zn1 O2 -176.7(5) . . . 1_455 ?
C55 N6 Zn1 O2 -10.5(7) . . . 1_455 ?
C56 N6 Zn1 N2 63.1(5) . . . . ?
C55 N6 Zn1 N2 -130.7(5) . . . . ?
C21 N2 Zn1 O3 26.7(6) . . . . ?
C22 N2 Zn1 O3 -164.7(5) . . . . ?
C21 N2 Zn1 O2 133.0(6) . . . 1_455 ?
C22 N2 Zn1 O2 -58.4(6) . . . 1_455 ?
C21 N2 Zn1 N6 -87.1(6) . . . . ?
C22 N2 Zn1 N6 81.5(5) . . . . ?
C57 O8 Zn2 N9 49.5(5) . . . . ?
C57 O8 Zn2 N5 -70.7(5) . . . . ?
C57 O8 Zn2 O10 -174.5(4) . . . 1_655 ?
C57 O8 Zn2 O9 132.6(5) . . . 1_655 ?
C57 O8 Zn2 C76 157.4(5) . . . 1_655 ?
C41 N9 Zn2 O8 -43.4(7) . . . . ?
C39 N9 Zn2 O8 147.9(5) . . . . ?
C41 N9 Zn2 N5 80.4(6) . . . . ?
C39 N9 Zn2 N5 -88.4(6) . . . . ?
C41 N9 Zn2 O10 178.0(6) . . . 1_655 ?
C39 N9 Zn2 O10 9.3(6) . . . 1_655 ?
C41 N9 Zn2 O9 -126.9(6) . . . 1_655 ?
C39 N9 Zn2 O9 64.3(6) . . . 1_655 ?
C41 N9 Zn2 C76 -154.0(6) . . . 1_655 ?
C39 N9 Zn2 C76 37.3(6) . . . 1_655 ?
C38 N5 Zn2 O8 80.0(6) . . . . ?
C37 N5 Zn2 O8 -94.7(6) . . . . ?
C38 N5 Zn2 N9 -56.2(6) . . . . ?
C37 N5 Zn2 N9 129.2(6) . . . . ?
C38 N5 Zn2 O10 -163.2(6) . . . 1_655 ?
C37 N5 Zn2 O10 22.2(6) . . . 1_655 ?
C38 N5 Zn2 O9 -157.8(5) . . . 1_655 ?
C37 N5 Zn2 O9 27.6(8) . . . 1_655 ?
C38 N5 Zn2 C76 -160.7(6) . . . 1_655 ?
C37 N5 Zn2 C76 24.7(7) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_128
_database_code_depnum_ccdc_archive 'CCDC 1058546'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H98 N10 O28 Zn5'
_chemical_formula_weight         2647.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2 '

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                   14.2642(17)
_cell_length_b                   42.291(5)
_cell_length_c                   9.6129(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5798.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      28.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2716
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 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            43170
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         28.38
_reflns_number_total             14477
_reflns_number_gt                8560
_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)+(0.1667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.99(2)
_refine_ls_number_reflns         14477
_refine_ls_number_parameters     802
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2249
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.6530(13) 0.0403(5) 1.3973(12) 0.110(7) Uani 1 1 d . . 1
C2 C -0.5762(7) 0.0615(3) 1.3516(9) 0.059(3) Uani 1 1 d . . 1
C3 C -0.4841(7) 0.0512(2) 1.3567(8) 0.051(2) Uani 1 1 d . . 1
H3 H -0.4706 0.0307 1.3857 0.061 Uiso 1 1 calc R . 1
C4 C -0.5957(5) 0.0925(3) 1.3020(9) 0.052(2) Uani 1 1 d . . 1
H4 H -0.6575 0.0994 1.2958 0.063 Uiso 1 1 calc R . 1
C5 C -0.5243(6) 0.1122(2) 1.2635(9) 0.047(2) Uani 1 1 d . . 1
H5 H -0.5373 0.1324 1.2305 0.057 Uiso 1 1 calc R . 1
C6 C -0.4125(6) 0.07125(18) 1.3190(9) 0.0418(17) Uani 1 1 d . . 1
H6 H -0.3508 0.0642 1.3238 0.050 Uiso 1 1 calc R . 1
C7 C -0.4309(5) 0.10163(19) 1.2741(8) 0.0340(16) Uani 1 1 d . . 1
C8 C -0.3711(6) 0.2196(2) 1.3284(9) 0.047(2) Uani 1 1 d . . 1
H8 H -0.3729 0.2411 1.3487 0.057 Uiso 1 1 calc R . 1
C9 C -0.3405(6) 0.20936(19) 1.2033(9) 0.0438(19) Uani 1 1 d . . 1
H9 H -0.3212 0.2240 1.1371 0.053 Uiso 1 1 calc R . 1
C10 C -0.3992(9) 0.1977(2) 1.4245(11) 0.066(3) Uani 1 1 d . . 1
H10 H -0.4214 0.2047 1.5102 0.080 Uiso 1 1 calc R . 1
C11 C -0.3956(8) 0.1652(2) 1.3981(9) 0.054(2) Uani 1 1 d . . 1
H11 H -0.4147 0.1507 1.4650 0.065 Uiso 1 1 calc R . 1
C12 C -0.3375(5) 0.17725(19) 1.1717(9) 0.0391(18) Uani 1 1 d . . 1
H12 H -0.3183 0.1706 1.0840 0.047 Uiso 1 1 calc R . 1
C13 C -0.3632(5) 0.15535(18) 1.2711(8) 0.0357(17) Uani 1 1 d . . 1
C14 C -0.2745(5) 0.11133(18) 1.1718(8) 0.0341(15) Uani 1 1 d . . 1
C15 C -0.1871(5) 0.12411(19) 1.2045(8) 0.0378(17) Uani 1 1 d . . 1
H15 H -0.1820 0.1389 1.2754 0.045 Uiso 1 1 calc R . 1
C16 C -0.2802(5) 0.08827(17) 1.0675(8) 0.0345(16) Uani 1 1 d . . 1
H16 H -0.3375 0.0790 1.0459 0.041 Uiso 1 1 calc R . 1
C17 C -0.2018(6) 0.07963(19) 0.9986(9) 0.0418(19) Uani 1 1 d . . 1
H17 H -0.2064 0.0639 0.9315 0.050 Uiso 1 1 calc R . 1
C18 C -0.1090(5) 0.1149(2) 1.1326(8) 0.0401(18) Uani 1 1 d . . 1
H18 H -0.0510 0.1233 1.1569 0.048 Uiso 1 1 calc R . 1
C19 C -0.1145(5) 0.09310(19) 1.0231(8) 0.0385(17) Uani 1 1 d . . 1
C20 C -0.0372(7) 0.0872(3) 0.9298(13) 0.069(3) Uani 1 1 d D . 1
C21 C 0.2580(5) 0.11752(17) 0.8126(8) 0.0327(15) Uani 1 1 d . . 1
C22 C 0.4028(5) 0.10549(16) 0.6762(8) 0.0302(14) Uani 1 1 d . . 1
H22 H 0.3650 0.0964 0.6082 0.036 Uiso 1 1 calc R . 1
C23 C 0.3625(4) 0.11758(15) 0.7962(7) 0.0258(14) Uani 1 1 d . . 1
C24 C 0.4187(5) 0.12945(18) 0.9000(8) 0.0325(15) Uani 1 1 d . . 1
H24 H 0.3915 0.1370 0.9815 0.039 Uiso 1 1 calc R . 1
C25 C 0.5145(5) 0.13030(19) 0.8850(7) 0.0360(17) Uani 1 1 d . . 1
H25 H 0.5519 0.1376 0.9574 0.043 Uiso 1 1 calc R . 1
C26 C 0.4997(5) 0.10683(18) 0.6566(7) 0.0336(15) Uani 1 1 d . . 1
H26 H 0.5268 0.0990 0.5757 0.040 Uiso 1 1 calc R . 1
C27 C 0.5555(5) 0.12024(17) 0.7613(8) 0.0306(15) Uani 1 1 d . . 1
C28 C 0.7751(8) 0.2088(2) 0.8831(11) 0.057(3) Uani 1 1 d . . 1
H28 H 0.8014 0.2273 0.9179 0.068 Uiso 1 1 calc R . 1
C29 C 0.6869(6) 0.20900(19) 0.8295(10) 0.047(2) Uani 1 1 d . . 1
H29 H 0.6532 0.2278 0.8265 0.056 Uiso 1 1 calc R . 1
C30 C 0.8262(6) 0.1806(2) 0.8854(10) 0.050(2) Uani 1 1 d . . 1
H30 H 0.8872 0.1804 0.9196 0.060 Uiso 1 1 calc R . 1
C31 C 0.7860(5) 0.15256(18) 0.8368(8) 0.0374(17) Uani 1 1 d . . 1
H31 H 0.8194 0.1337 0.8399 0.045 Uiso 1 1 calc R . 1
C32 C 0.6462(7) 0.1812(2) 0.7790(8) 0.0438(19) Uani 1 1 d . . 1
H32 H 0.5859 0.1816 0.7423 0.053 Uiso 1 1 calc R . 1
C33 C 0.6955(5) 0.15329(17) 0.7837(7) 0.0325(16) Uani 1 1 d . . 1
C34 C 0.7055(5) 0.10027(18) 0.6708(8) 0.0339(16) Uani 1 1 d . . 1
C35 C 0.6857(5) 0.06939(17) 0.6917(9) 0.0353(16) Uani 1 1 d . . 1
H35 H 0.6353 0.0639 0.7480 0.042 Uiso 1 1 calc R . 1
C36 C 0.7803(5) 0.10843(18) 0.5817(8) 0.0355(17) Uani 1 1 d . . 1
H36 H 0.7937 0.1296 0.5647 0.043 Uiso 1 1 calc R . 1
C37 C 0.8335(5) 0.08524(18) 0.5197(8) 0.0350(17) Uani 1 1 d . . 1
H37 H 0.8819 0.0908 0.4599 0.042 Uiso 1 1 calc R . 1
C38 C 0.7397(5) 0.04551(19) 0.6303(8) 0.0374(17) Uani 1 1 d . . 1
H38 H 0.7249 0.0244 0.6460 0.045 Uiso 1 1 calc R . 1
C39 C 0.8151(5) 0.05336(18) 0.5462(9) 0.0350(16) Uani 1 1 d . . 1
C40 C 0.8737(5) 0.0280(2) 0.4799(8) 0.0384(19) Uani 1 1 d . . 1
C41 C 0.8750(6) -0.04422(19) 0.1504(9) 0.042(2) Uani 1 1 d . A 1
H41 H 0.9131 -0.0605 0.1829 0.051 Uiso 1 1 calc R A 1
C42 C 0.8372(9) 0.0072(2) 0.1389(15) 0.084(4) Uani 1 1 d . A 1
H42 H 0.8493 0.0280 0.1638 0.100 Uiso 1 1 calc R A 1
C43 C 0.7619(8) 0.0017(2) 0.0584(14) 0.078(4) Uani 1 1 d . A 1
H43 H 0.7216 0.0181 0.0343 0.093 Uiso 1 1 calc R A 1
C44 C 0.7996(6) -0.05209(19) 0.0677(10) 0.047(2) Uani 1 1 d . A 1
H44 H 0.7856 -0.0732 0.0496 0.057 Uiso 1 1 calc R A 1
C45 C 0.7456(6) -0.0286(2) 0.0126(9) 0.0404(19) Uani 1 1 d . A 1
C46 C 0.6657(6) -0.0357(2) -0.0850(12) 0.054(2) Uani 1 1 d . A 1
H46A H 0.6908 -0.0391 -0.1776 0.065 Uiso 1 1 calc R A 1
H46B H 0.6358 -0.0552 -0.0557 0.065 Uiso 1 1 calc R A 1
C47 C 0.5371(5) -0.0127(2) -0.2119(8) 0.046(2) Uani 1 1 d . . 1
H47A H 0.5072 -0.0333 -0.2153 0.055 Uiso 1 1 calc R . 1
H47B H 0.5756 -0.0105 -0.2945 0.055 Uiso 1 1 calc R . 1
C48 C 0.5376(7) -0.0130(2) 0.0320(10) 0.054(2) Uani 1 1 d . . 1
H48A H 0.5766 -0.0109 0.1141 0.064 Uiso 1 1 calc R . 1
H48B H 0.5075 -0.0336 0.0353 0.064 Uiso 1 1 calc R . 1
C49 C 0.1337(7) 0.1526(3) 1.2311(11) 0.057(3) Uani 1 1 d . . 1
C50 C 0.1836(6) 0.1740(2) 1.3349(10) 0.051(2) Uani 1 1 d . . 1
C51 C 0.1779(6) 0.2067(2) 1.3178(11) 0.052(2) Uani 1 1 d . . 1
H51 H 0.1417 0.2152 1.2465 0.062 Uiso 1 1 calc R . 1
C52 C 0.2390(7) 0.1615(2) 1.4392(10) 0.053(2) Uani 1 1 d . . 1
H52 H 0.2433 0.1398 1.4504 0.064 Uiso 1 1 calc R . 1
C53 C 0.2884(7) 0.1816(2) 1.5275(11) 0.055(2) Uani 1 1 d . . 1
H53 H 0.3246 0.1729 1.5984 0.066 Uiso 1 1 calc R . 1
C54 C 0.2261(6) 0.2265(2) 1.4070(9) 0.045(2) Uani 1 1 d . . 1
H54 H 0.2197 0.2483 1.3975 0.054 Uiso 1 1 calc R . 1
C55 C 0.2848(6) 0.21431(19) 1.5120(9) 0.0394(18) Uani 1 1 d . . 1
C56 C 0.5206(6) 0.33791(19) 1.3118(10) 0.0438(19) Uani 1 1 d . . 1
C57 C 0.4750(5) 0.31085(19) 1.3910(9) 0.0407(19) Uani 1 1 d . . 1
C58 C 0.4686(6) 0.28063(19) 1.3326(10) 0.0454(19) Uani 1 1 d . . 1
H58 H 0.4956 0.2771 1.2459 0.054 Uiso 1 1 calc R . 1
C59 C 0.4380(6) 0.3145(2) 1.5222(10) 0.046(2) Uani 1 1 d . . 1
H59 H 0.4434 0.3342 1.5646 0.056 Uiso 1 1 calc R . 1
C60 C 0.4246(6) 0.2564(2) 1.3971(9) 0.0437(19) Uani 1 1 d . . 1
H60 H 0.4204 0.2368 1.3537 0.052 Uiso 1 1 calc R . 1
C61 C 0.3931(6) 0.2907(2) 1.5949(10) 0.050(2) Uani 1 1 d . . 1
H61 H 0.3692 0.2943 1.6834 0.060 Uiso 1 1 calc R . 1
C62 C 0.3846(5) 0.26084(19) 1.5317(9) 0.0415(18) Uani 1 1 d . . 1
C63 C 0.3510(6) 0.2285(2) 1.7430(9) 0.045(2) Uani 1 1 d . . 1
C64 C 0.2795(8) 0.2150(2) 1.8179(11) 0.056(2) Uani 1 1 d . . 1
H64 H 0.2223 0.2106 1.7758 0.068 Uiso 1 1 calc R . 1
C65 C 0.4349(7) 0.2347(3) 1.8062(11) 0.064(3) Uani 1 1 d . . 1
H65 H 0.4832 0.2437 1.7549 0.077 Uiso 1 1 calc R . 1
C66 C 0.3790(12) 0.2134(3) 2.0192(11) 0.082(4) Uani 1 1 d . . 1
H66 H 0.3896 0.2074 2.1109 0.099 Uiso 1 1 calc R . 1
C67 C 0.4493(8) 0.2276(3) 1.9455(11) 0.070(3) Uani 1 1 d . . 1
H67 H 0.5060 0.2324 1.9882 0.083 Uiso 1 1 calc R . 1
C68 C 0.2941(10) 0.2079(2) 1.9610(12) 0.069(3) Uani 1 1 d . . 1
H68 H 0.2456 0.1996 2.0143 0.083 Uiso 1 1 calc R . 1
N1 N -0.3553(5) 0.12234(15) 1.2421(7) 0.0381(15) Uani 1 1 d . . 1
N2 N 0.3370(5) 0.23519(17) 1.5990(7) 0.0428(16) Uani 1 1 d . . 1
N3 N 0.6525(4) 0.12462(15) 0.7378(7) 0.0343(14) Uani 1 1 d . . 1
N4 N 0.8963(4) -0.01491(14) 0.1860(7) 0.0374(14) Uani 1 1 d . A 1
N5 N 0.5954(4) -0.01091(16) -0.0913(7) 0.0382(15) Uani 1 1 d . A 1
O1 O -0.7325(7) 0.0512(3) 1.4159(11) 0.122(5) Uani 1 1 d . . 1
O2 O -0.6410(11) 0.0127(4) 1.4196(14) 0.169(8) Uani 1 1 d . . 1
O3 O -0.0421(13) 0.0513(3) 0.880(2) 0.213(8) Uiso 1 1 d D . 1
O4 O 0.0346(5) 0.10110(17) 0.9226(11) 0.083(3) Uani 1 1 d . . 1
O5 O 0.1298(7) 0.12346(19) 1.2525(10) 0.090(3) Uani 1 1 d . . 1
O6 O 0.1009(5) 0.16622(15) 1.1207(7) 0.0529(15) Uani 1 1 d . . 1
O7 O 0.5538(4) 0.33068(15) 1.1919(7) 0.0512(15) Uani 1 1 d . . 1
O8 O 0.5177(4) 0.36454(14) 1.3624(7) 0.0518(15) Uani 1 1 d . . 1
O9 O 0.0981(10) 0.0467(3) 0.7116(12) 0.136(5) Uani 1 1 d . . 1
O10 O 0.0829(5) 0.0840(2) 0.4735(9) 0.081(2) Uani 1 1 d . . 1
O11 O 0.2112(4) 0.10517(16) 0.7163(7) 0.0504(15) Uani 1 1 d . . 1
O12 O 0.2261(4) 0.12925(15) 0.9214(6) 0.0487(15) Uani 1 1 d . . 1
O13 O 0.8538(5) -0.00038(17) 0.4980(7) 0.0608(18) Uani 1 1 d . . 1
O14 O 0.9451(4) 0.03689(14) 0.4100(6) 0.0453(14) Uani 1 1 d . . 1
Zn01 Zn 1.0000 0.0000 0.31704(13) 0.0297(3) Uani 1 2 d S . 1
Zn02 Zn 0.09680(7) 0.14138(3) 0.95523(10) 0.0444(3) Uani 1 1 d . . 1
Zn03 Zn 0.07856(7) 0.09433(3) 0.68461(14) 0.0556(3) Uani 1 1 d . . 1


_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 1.20(3) . ?
C1 O1 1.24(2) . ?
C1 C2 1.483(14) . ?
C2 C3 1.385(15) . ?
C2 C4 1.420(15) . ?
C3 C6 1.375(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(12) . ?
C4 H4 0.9300 . ?
C5 C7 1.408(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(11) . ?
C6 H6 0.9300 . ?
C7 N1 1.422(9) . ?
C8 C9 1.350(12) . ?
C8 C10 1.368(14) . ?
C8 H8 0.9300 . ?
C9 C12 1.392(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(13) . ?
C10 H10 0.9300 . ?
C11 C13 1.371(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(11) . ?
C12 H12 0.9300 . ?
C13 N1 1.428(10) . ?
C14 C15 1.394(10) . ?
C14 C16 1.401(11) . ?
C14 N1 1.415(10) . ?
C15 C18 1.367(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(11) . ?
C16 H16 0.9300 . ?
C17 C19 1.389(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.443(13) . ?
C20 O4 1.182(12) . ?
C20 O3 1.595(9) . ?
C21 O12 1.243(9) . ?
C21 O11 1.256(10) . ?
C21 C23 1.499(9) . ?
C22 C23 1.387(10) . ?
C22 C26 1.396(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(10) . ?
C24 C25 1.375(10) . ?
C24 H24 0.9300 . ?
C25 C27 1.391(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(10) . ?
C26 H26 0.9300 . ?
C27 N3 1.415(9) . ?
C28 C29 1.360(14) . ?
C28 C30 1.398(14) . ?
C28 H28 0.9300 . ?
C29 C32 1.398(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(12) . ?
C30 H30 0.9300 . ?
C31 C33 1.389(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(11) . ?
C32 H32 0.9300 . ?
C33 N3 1.428(9) . ?
C34 C35 1.351(11) . ?
C34 C36 1.411(10) . ?
C34 N3 1.431(9) . ?
C35 C38 1.400(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(10) . ?
C36 H36 0.9300 . ?
C37 C39 1.397(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.503(10) . ?
C40 O13 1.244(11) . ?
C40 O14 1.277(9) . ?
C41 N4 1.321(10) . ?
C41 C44 1.379(12) . ?
C41 H41 0.9300 . ?
C42 N4 1.336(12) . ?
C42 C43 1.344(14) . ?
C42 H42 0.9300 . ?
C43 C45 1.372(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.365(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.507(11) . ?
C46 N5 1.453(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N5 1.429(10) . ?
C47 C47 1.507(18) 2_655 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N5 1.446(12) . ?
C48 C48 1.536(19) 2_655 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O5 1.251(13) . ?
C49 O6 1.294(13) . ?
C49 C50 1.522(14) . ?
C50 C52 1.380(13) . ?
C50 C51 1.397(13) . ?
C51 C54 1.381(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.391(14) . ?
C52 H52 0.9300 . ?
C53 C55 1.394(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.409(12) . ?
C54 H54 0.9300 . ?
C55 N2 1.426(11) . ?
C56 O8 1.227(10) . ?
C56 O7 1.283(11) . ?
C56 C57 1.521(11) . ?
C57 C59 1.376(13) . ?
C57 C58 1.399(12) . ?
C58 C60 1.352(12) . ?
C58 H58 0.9300 . ?
C59 C61 1.382(13) . ?
C59 H59 0.9300 . ?
C60 C62 1.426(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.406(12) . ?
C61 H61 0.9300 . ?
C62 N2 1.434(10) . ?
C63 C65 1.367(14) . ?
C63 C64 1.373(13) . ?
C63 N2 1.427(11) . ?
C64 C68 1.423(15) . ?
C64 H64 0.9300 . ?
C65 C67 1.388(15) . ?
C65 H65 0.9300 . ?
C66 C68 1.354(18) . ?
C66 C67 1.365(18) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
N4 Zn01 2.043(6) . ?
O4 Zn02 1.946(8) . ?
O4 Zn03 2.389(10) . ?
O6 Zn02 1.907(6) . ?
O7 Zn02 1.943(6) 3_557 ?
O8 Zn03 1.996(6) 3_557 ?
O9 Zn03 2.049(12) . ?
O10 Zn03 2.076(8) . ?
O11 Zn03 1.970(5) . ?
O12 Zn02 1.942(5) . ?
O14 Zn01 1.961(5) . ?
Zn01 O14 1.961(5) 2_755 ?
Zn01 N4 2.043(6) 2_755 ?
Zn02 O7 1.943(6) 3_457 ?
Zn03 O8 1.996(6) 3_457 ?

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 118.0(14) . . ?
O2 C1 C2 122(2) . . ?
O1 C1 C2 120(2) . . ?
C3 C2 C4 119.2(7) . . ?
C3 C2 C1 120.0(14) . . ?
C4 C2 C1 120.8(14) . . ?
C6 C3 C2 120.0(9) . . ?
C6 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C2 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C4 C5 C7 119.5(8) . . ?
C4 C5 H5 120.3 . . ?
C7 C5 H5 120.2 . . ?
C3 C6 C7 121.0(8) . . ?
C3 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C5 119.8(7) . . ?
C6 C7 N1 119.8(7) . . ?
C5 C7 N1 120.4(7) . . ?
C9 C8 C10 118.6(8) . . ?
C9 C8 H8 120.7 . . ?
C10 C8 H8 120.7 . . ?
C8 C9 C12 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C12 C9 H9 119.4 . . ?
C8 C10 C11 122.1(9) . . ?
C8 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C13 C11 C10 118.3(9) . . ?
C13 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C9 119.7(8) . . ?
C13 C12 H12 120.2 . . ?
C9 C12 H12 120.2 . . ?
C11 C13 C12 120.1(8) . . ?
C11 C13 N1 119.9(7) . . ?
C12 C13 N1 120.0(7) . . ?
C15 C14 C16 118.9(7) . . ?
C15 C14 N1 119.6(7) . . ?
C16 C14 N1 121.6(6) . . ?
C18 C15 C14 120.3(8) . . ?
C18 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C14 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C14 C16 H16 120.3 . . ?
C16 C17 C19 123.3(8) . . ?
C16 C17 H17 118.4 . . ?
C19 C17 H17 118.4 . . ?
C15 C18 C19 121.4(7) . . ?
C15 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C17 C19 C18 116.5(7) . . ?
C17 C19 C20 120.6(8) . . ?
C18 C19 C20 122.5(8) . . ?
O4 C20 C19 127.9(11) . . ?
O4 C20 O3 119.6(11) . . ?
C19 C20 O3 108.4(11) . . ?
O12 C21 O11 126.3(7) . . ?
O12 C21 C23 116.9(7) . . ?
O11 C21 C23 116.9(7) . . ?
C23 C22 C26 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C26 C22 H22 119.7 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 C21 120.3(6) . . ?
C22 C23 C21 120.0(7) . . ?
C23 C24 C25 120.9(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C27 119.9(7) . . ?
C24 C25 H25 120.0 . . ?
C27 C25 H25 120.0 . . ?
C22 C26 C27 118.8(6) . . ?
C22 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C25 C27 C26 119.9(6) . . ?
C25 C27 N3 120.5(7) . . ?
C26 C27 N3 119.5(7) . . ?
C29 C28 C30 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C30 C28 H28 120.2 . . ?
C28 C29 C32 120.7(8) . . ?
C28 C29 H29 119.7 . . ?
C32 C29 H29 119.7 . . ?
C31 C30 C28 120.3(9) . . ?
C31 C30 H30 119.8 . . ?
C28 C30 H30 119.8 . . ?
C33 C31 C30 119.1(7) . . ?
C33 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C29 119.9(8) . . ?
C33 C32 H32 120.0 . . ?
C29 C32 H32 120.0 . . ?
C32 C33 C31 120.4(7) . . ?
C32 C33 N3 120.0(7) . . ?
C31 C33 N3 119.6(6) . . ?
C35 C34 C36 119.0(7) . . ?
C35 C34 N3 121.2(6) . . ?
C36 C34 N3 119.8(7) . . ?
C34 C35 C38 121.3(7) . . ?
C34 C35 H35 119.3 . . ?
C38 C35 H35 119.3 . . ?
C37 C36 C34 120.3(7) . . ?
C37 C36 H36 119.8 . . ?
C34 C36 H36 119.8 . . ?
C36 C37 C39 120.4(7) . . ?
C36 C37 H37 119.8 . . ?
C39 C37 H37 119.8 . . ?
C39 C38 C35 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C35 C38 H38 120.0 . . ?
C38 C39 C37 118.9(7) . . ?
C38 C39 C40 120.5(7) . . ?
C37 C39 C40 120.6(7) . . ?
O13 C40 O14 122.7(7) . . ?
O13 C40 C39 120.2(7) . . ?
O14 C40 C39 117.1(7) . . ?
N4 C41 C44 123.7(7) . . ?
N4 C41 H41 118.1 . . ?
C44 C41 H41 118.1 . . ?
N4 C42 C43 125.4(10) . . ?
N4 C42 H42 117.3 . . ?
C43 C42 H42 117.3 . . ?
C42 C43 C45 118.7(9) . . ?
C42 C43 H43 120.6 . . ?
C45 C43 H43 120.6 . . ?
C45 C44 C41 119.2(7) . . ?
C45 C44 H44 120.4 . . ?
C41 C44 H44 120.4 . . ?
C44 C45 C43 117.4(8) . . ?
C44 C45 C46 121.4(8) . . ?
C43 C45 C46 121.0(8) . . ?
N5 C46 C45 113.8(7) . . ?
N5 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
N5 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N5 C47 C47 111.8(6) . 2_655 ?
N5 C47 H47A 109.3 . . ?
C47 C47 H47A 109.3 2_655 . ?
N5 C47 H47B 109.3 . . ?
C47 C47 H47B 109.3 2_655 . ?
H47A C47 H47B 107.9 . . ?
N5 C48 C48 110.7(6) . 2_655 ?
N5 C48 H48A 109.5 . . ?
C48 C48 H48A 109.5 2_655 . ?
N5 C48 H48B 109.5 . . ?
C48 C48 H48B 109.5 2_655 . ?
H48A C48 H48B 108.1 . . ?
O5 C49 O6 123.9(9) . . ?
O5 C49 C50 119.8(10) . . ?
O6 C49 C50 116.3(9) . . ?
C52 C50 C51 119.7(9) . . ?
C52 C50 C49 121.2(9) . . ?
C51 C50 C49 118.9(9) . . ?
C54 C51 C50 119.9(9) . . ?
C54 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C52 C53 120.1(9) . . ?
C50 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C55 121.4(9) . . ?
C52 C53 H53 119.3 . . ?
C55 C53 H53 119.3 . . ?
C51 C54 C55 121.3(8) . . ?
C51 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C53 C55 C54 117.5(8) . . ?
C53 C55 N2 122.2(8) . . ?
C54 C55 N2 120.3(7) . . ?
O8 C56 O7 125.9(8) . . ?
O8 C56 C57 118.5(8) . . ?
O7 C56 C57 115.4(8) . . ?
C59 C57 C58 116.4(8) . . ?
C59 C57 C56 122.6(8) . . ?
C58 C57 C56 121.0(8) . . ?
C60 C58 C57 122.6(9) . . ?
C60 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C57 C59 C61 124.0(8) . . ?
C57 C59 H59 118.0 . . ?
C61 C59 H59 118.0 . . ?
C58 C60 C62 120.1(8) . . ?
C58 C60 H60 119.9 . . ?
C62 C60 H60 119.9 . . ?
C59 C61 C62 118.4(8) . . ?
C59 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C61 C62 C60 118.4(8) . . ?
C61 C62 N2 121.7(8) . . ?
C60 C62 N2 120.0(8) . . ?
C65 C63 C64 119.8(9) . . ?
C65 C63 N2 121.1(8) . . ?
C64 C63 N2 119.1(9) . . ?
C63 C64 C68 119.1(11) . . ?
C63 C64 H64 120.5 . . ?
C68 C64 H64 120.5 . . ?
C63 C65 C67 121.1(11) . . ?
C63 C65 H65 119.4 . . ?
C67 C65 H65 119.4 . . ?
C68 C66 C67 121.2(10) . . ?
C68 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C66 C67 C65 119.1(11) . . ?
C66 C67 H67 120.4 . . ?
C65 C67 H67 120.4 . . ?
C66 C68 C64 119.6(11) . . ?
C66 C68 H68 120.2 . . ?
C64 C68 H68 120.2 . . ?
C14 N1 C7 121.2(6) . . ?
C14 N1 C13 118.6(6) . . ?
C7 N1 C13 120.0(6) . . ?
C55 N2 C63 121.3(7) . . ?
C55 N2 C62 116.8(7) . . ?
C63 N2 C62 121.4(7) . . ?
C27 N3 C33 118.8(6) . . ?
C27 N3 C34 119.6(6) . . ?
C33 N3 C34 121.6(6) . . ?
C41 N4 C42 115.0(7) . . ?
C41 N4 Zn01 128.0(5) . . ?
C42 N4 Zn01 116.7(6) . . ?
C47 N5 C48 109.3(6) . . ?
C47 N5 C46 113.4(7) . . ?
C48 N5 C46 108.4(7) . . ?
C20 O4 Zn02 145.0(8) . . ?
C20 O4 Zn03 103.0(9) . . ?
Zn02 O4 Zn03 98.0(3) . . ?
C49 O6 Zn02 116.7(6) . . ?
C56 O7 Zn02 128.7(6) . 3_557 ?
C56 O8 Zn03 134.1(6) . 3_557 ?
C21 O11 Zn03 136.2(5) . . ?
C21 O12 Zn02 126.4(5) . . ?
C40 O14 Zn01 108.8(5) . . ?
O14 Zn01 O14 125.8(4) . 2_755 ?
O14 Zn01 N4 103.7(2) . . ?
O14 Zn01 N4 108.9(2) 2_755 . ?
O14 Zn01 N4 108.9(2) . 2_755 ?
O14 Zn01 N4 103.7(2) 2_755 2_755 ?
N4 Zn01 N4 103.8(4) . 2_755 ?
O6 Zn02 O12 104.8(3) . . ?
O6 Zn02 O7 106.4(3) . 3_457 ?
O12 Zn02 O7 109.8(3) . 3_457 ?
O6 Zn02 O4 129.1(3) . . ?
O12 Zn02 O4 100.0(3) . . ?
O7 Zn02 O4 105.7(3) 3_457 . ?
O11 Zn03 O8 104.5(3) . 3_457 ?
O11 Zn03 O9 94.5(4) . . ?
O8 Zn03 O9 160.8(4) 3_457 . ?
O11 Zn03 O10 99.9(3) . . ?
O8 Zn03 O10 88.6(3) 3_457 . ?
O9 Zn03 O10 85.0(4) . . ?
O11 Zn03 O4 94.4(3) . . ?
O8 Zn03 O4 89.9(3) 3_457 . ?
O9 Zn03 O4 91.9(3) . . ?
O10 Zn03 O4 165.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -11.4(18) . . . . ?
O1 C1 C2 C3 167.3(11) . . . . ?
O2 C1 C2 C4 168.5(13) . . . . ?
O1 C1 C2 C4 -12.8(16) . . . . ?
C4 C2 C3 C6 2.4(12) . . . . ?
C1 C2 C3 C6 -177.7(9) . . . . ?
C3 C2 C4 C5 -1.8(12) . . . . ?
C1 C2 C4 C5 178.3(9) . . . . ?
C2 C4 C5 C7 -0.4(13) . . . . ?
C2 C3 C6 C7 -0.8(12) . . . . ?
C3 C6 C7 C5 -1.4(12) . . . . ?
C3 C6 C7 N1 177.0(7) . . . . ?
C4 C5 C7 C6 2.0(13) . . . . ?
C4 C5 C7 N1 -176.4(8) . . . . ?
C10 C8 C9 C12 0.1(14) . . . . ?
C9 C8 C10 C11 1.2(17) . . . . ?
C8 C10 C11 C13 -0.4(17) . . . . ?
C8 C9 C12 C13 -2.1(13) . . . . ?
C10 C11 C13 C12 -1.7(15) . . . . ?
C10 C11 C13 N1 177.7(9) . . . . ?
C9 C12 C13 C11 2.9(13) . . . . ?
C9 C12 C13 N1 -176.5(7) . . . . ?
C16 C14 C15 C18 2.0(12) . . . . ?
N1 C14 C15 C18 -176.6(7) . . . . ?
C15 C14 C16 C17 -1.9(11) . . . . ?
N1 C14 C16 C17 176.7(7) . . . . ?
C14 C16 C17 C19 -1.7(13) . . . . ?
C14 C15 C18 C19 1.3(12) . . . . ?
C16 C17 C19 C18 4.9(12) . . . . ?
C16 C17 C19 C20 -168.5(9) . . . . ?
C15 C18 C19 C17 -4.7(12) . . . . ?
C15 C18 C19 C20 168.6(9) . . . . ?
C17 C19 C20 O4 165.3(11) . . . . ?
C18 C19 C20 O4 -7.7(18) . . . . ?
C17 C19 C20 O3 -38.2(14) . . . . ?
C18 C19 C20 O3 148.8(11) . . . . ?
C26 C22 C23 C24 -3.5(10) . . . . ?
C26 C22 C23 C21 176.8(6) . . . . ?
O12 C21 C23 C24 1.7(10) . . . . ?
O11 C21 C23 C24 -177.2(7) . . . . ?
O12 C21 C23 C22 -178.6(7) . . . . ?
O11 C21 C23 C22 2.5(10) . . . . ?
C22 C23 C24 C25 1.8(11) . . . . ?
C21 C23 C24 C25 -178.5(7) . . . . ?
C23 C24 C25 C27 2.6(12) . . . . ?
C23 C22 C26 C27 0.8(11) . . . . ?
C24 C25 C27 C26 -5.2(12) . . . . ?
C24 C25 C27 N3 172.1(7) . . . . ?
C22 C26 C27 C25 3.5(11) . . . . ?
C22 C26 C27 N3 -173.9(7) . . . . ?
C30 C28 C29 C32 1.1(14) . . . . ?
C29 C28 C30 C31 -1.8(14) . . . . ?
C28 C30 C31 C33 1.2(13) . . . . ?
C28 C29 C32 C33 0.2(13) . . . . ?
C29 C32 C33 C31 -0.8(12) . . . . ?
C29 C32 C33 N3 177.2(7) . . . . ?
C30 C31 C33 C32 0.1(12) . . . . ?
C30 C31 C33 N3 -178.0(7) . . . . ?
C36 C34 C35 C38 2.0(12) . . . . ?
N3 C34 C35 C38 -177.6(7) . . . . ?
C35 C34 C36 C37 -1.5(12) . . . . ?
N3 C34 C36 C37 178.1(7) . . . . ?
C34 C36 C37 C39 -1.1(12) . . . . ?
C34 C35 C38 C39 0.0(12) . . . . ?
C35 C38 C39 C37 -2.6(12) . . . . ?
C35 C38 C39 C40 179.9(7) . . . . ?
C36 C37 C39 C38 3.1(12) . . . . ?
C36 C37 C39 C40 -179.4(7) . . . . ?
C38 C39 C40 O13 1.3(12) . . . . ?
C37 C39 C40 O13 -176.1(8) . . . . ?
C38 C39 C40 O14 -176.3(7) . . . . ?
C37 C39 C40 O14 6.2(11) . . . . ?
N4 C42 C43 C45 -4(2) . . . . ?
N4 C41 C44 C45 3.4(14) . . . . ?
C41 C44 C45 C43 -8.8(14) . . . . ?
C41 C44 C45 C46 176.4(9) . . . . ?
C42 C43 C45 C44 9.0(18) . . . . ?
C42 C43 C45 C46 -176.2(12) . . . . ?
C44 C45 C46 N5 157.6(9) . . . . ?
C43 C45 C46 N5 -17.0(14) . . . . ?
O5 C49 C50 C52 11.7(14) . . . . ?
O6 C49 C50 C52 -165.3(9) . . . . ?
O5 C49 C50 C51 -172.6(10) . . . . ?
O6 C49 C50 C51 10.4(12) . . . . ?
C52 C50 C51 C54 -1.3(14) . . . . ?
C49 C50 C51 C54 -177.1(8) . . . . ?
C51 C50 C52 C53 0.5(14) . . . . ?
C49 C50 C52 C53 176.1(9) . . . . ?
C50 C52 C53 C55 -1.1(15) . . . . ?
C50 C51 C54 C55 2.9(14) . . . . ?
C52 C53 C55 C54 2.6(13) . . . . ?
C52 C53 C55 N2 -178.3(8) . . . . ?
C51 C54 C55 C53 -3.5(13) . . . . ?
C51 C54 C55 N2 177.4(8) . . . . ?
O8 C56 C57 C59 -5.8(12) . . . . ?
O7 C56 C57 C59 178.5(8) . . . . ?
O8 C56 C57 C58 174.0(8) . . . . ?
O7 C56 C57 C58 -1.6(11) . . . . ?
C59 C57 C58 C60 3.1(13) . . . . ?
C56 C57 C58 C60 -176.8(8) . . . . ?
C58 C57 C59 C61 -2.3(13) . . . . ?
C56 C57 C59 C61 177.6(8) . . . . ?
C57 C58 C60 C62 -1.7(13) . . . . ?
C57 C59 C61 C62 0.0(14) . . . . ?
C59 C61 C62 C60 1.5(12) . . . . ?
C59 C61 C62 N2 -178.4(8) . . . . ?
C58 C60 C62 C61 -0.7(12) . . . . ?
C58 C60 C62 N2 179.2(8) . . . . ?
C65 C63 C64 C68 0.5(14) . . . . ?
N2 C63 C64 C68 179.0(8) . . . . ?
C64 C63 C65 C67 -0.2(16) . . . . ?
N2 C63 C65 C67 -178.6(10) . . . . ?
C68 C66 C67 C65 -3.9(17) . . . . ?
C63 C65 C67 C66 1.8(17) . . . . ?
C67 C66 C68 C64 4.3(17) . . . . ?
C63 C64 C68 C66 -2.6(15) . . . . ?
C15 C14 N1 C7 -145.3(8) . . . . ?
C16 C14 N1 C7 36.1(11) . . . . ?
C15 C14 N1 C13 39.5(11) . . . . ?
C16 C14 N1 C13 -139.1(8) . . . . ?
C6 C7 N1 C14 40.0(11) . . . . ?
C5 C7 N1 C14 -141.6(8) . . . . ?
C6 C7 N1 C13 -144.9(8) . . . . ?
C5 C7 N1 C13 33.5(11) . . . . ?
C11 C13 N1 C14 -137.5(9) . . . . ?
C12 C13 N1 C14 42.0(11) . . . . ?
C11 C13 N1 C7 47.3(12) . . . . ?
C12 C13 N1 C7 -133.3(8) . . . . ?
C53 C55 N2 C63 -36.2(12) . . . . ?
C54 C55 N2 C63 142.9(8) . . . . ?
C53 C55 N2 C62 135.9(8) . . . . ?
C54 C55 N2 C62 -45.0(11) . . . . ?
C65 C63 N2 C55 140.7(9) . . . . ?
C64 C63 N2 C55 -37.8(12) . . . . ?
C65 C63 N2 C62 -31.0(13) . . . . ?
C64 C63 N2 C62 150.5(8) . . . . ?
C61 C62 N2 C55 144.5(8) . . . . ?
C60 C62 N2 C55 -35.5(10) . . . . ?
C61 C62 N2 C63 -43.5(11) . . . . ?
C60 C62 N2 C63 136.6(8) . . . . ?
C25 C27 N3 C33 -38.9(11) . . . . ?
C26 C27 N3 C33 138.5(7) . . . . ?
C25 C27 N3 C34 140.3(8) . . . . ?
C26 C27 N3 C34 -42.4(10) . . . . ?
C32 C33 N3 C27 -34.8(11) . . . . ?
C31 C33 N3 C27 143.2(7) . . . . ?
C32 C33 N3 C34 146.0(8) . . . . ?
C31 C33 N3 C34 -35.9(11) . . . . ?
C35 C34 N3 C27 -34.7(11) . . . . ?
C36 C34 N3 C27 145.7(7) . . . . ?
C35 C34 N3 C33 144.4(8) . . . . ?
C36 C34 N3 C33 -35.2(11) . . . . ?
C44 C41 N4 C42 1.8(14) . . . . ?
C44 C41 N4 Zn01 175.7(7) . . . . ?
C43 C42 N4 C41 -1(2) . . . . ?
C43 C42 N4 Zn01 -176.1(12) . . . . ?
C47 C47 N5 C48 56.8(10) 2_655 . . . ?
C47 C47 N5 C46 177.9(8) 2_655 . . . ?
C48 C48 N5 C47 -56.7(11) 2_655 . . . ?
C48 C48 N5 C46 179.3(9) 2_655 . . . ?
C45 C46 N5 C47 161.4(8) . . . . ?
C45 C46 N5 C48 -77.1(10) . . . . ?
C19 C20 O4 Zn02 -26(3) . . . . ?
O3 C20 O4 Zn02 179.4(13) . . . . ?
C19 C20 O4 Zn03 -151.9(11) . . . . ?
O3 C20 O4 Zn03 54.0(14) . . . . ?
O5 C49 O6 Zn02 -27.6(13) . . . . ?
C50 C49 O6 Zn02 149.3(6) . . . . ?
O8 C56 O7 Zn02 -7.3(12) . . . 3_557 ?
C57 C56 O7 Zn02 168.0(5) . . . 3_557 ?
O7 C56 O8 Zn03 -14.1(13) . . . 3_557 ?
C57 C56 O8 Zn03 170.7(6) . . . 3_557 ?
O12 C21 O11 Zn03 -5.9(14) . . . . ?
C23 C21 O11 Zn03 172.9(6) . . . . ?
O11 C21 O12 Zn02 -16.2(12) . . . . ?
C23 C21 O12 Zn02 165.0(5) . . . . ?
O13 C40 O14 Zn01 9.1(10) . . . . ?
C39 C40 O14 Zn01 -173.3(5) . . . . ?
C40 O14 Zn01 O14 -63.2(5) . . . 2_755 ?
C40 O14 Zn01 N4 62.8(6) . . . . ?
C40 O14 Zn01 N4 172.9(5) . . . 2_755 ?
C41 N4 Zn01 O14 -144.9(7) . . . . ?
C42 N4 Zn01 O14 28.9(9) . . . . ?
C41 N4 Zn01 O14 -8.8(8) . . . 2_755 ?
C42 N4 Zn01 O14 165.0(9) . . . 2_755 ?
C41 N4 Zn01 N4 101.2(8) . . . 2_755 ?
C42 N4 Zn01 N4 -85.0(9) . . . 2_755 ?
C49 O6 Zn02 O12 -59.5(7) . . . . ?
C49 O6 Zn02 O7 -175.8(7) . . . 3_457 ?
C49 O6 Zn02 O4 57.1(8) . . . . ?
C21 O12 Zn02 O6 -167.0(7) . . . . ?
C21 O12 Zn02 O7 -53.0(8) . . . 3_457 ?
C21 O12 Zn02 O4 57.8(8) . . . . ?
C20 O4 Zn02 O6 53.3(18) . . . . ?
Zn03 O4 Zn02 O6 179.9(3) . . . . ?
C20 O4 Zn02 O12 171.9(17) . . . . ?
Zn03 O4 Zn02 O12 -61.5(3) . . . . ?
C20 O4 Zn02 O7 -74.1(18) . . . 3_457 ?
Zn03 O4 Zn02 O7 52.5(3) . . . 3_457 ?
C21 O11 Zn03 O8 77.6(9) . . . 3_457 ?
C21 O11 Zn03 O9 -105.7(9) . . . . ?
C21 O11 Zn03 O10 168.6(8) . . . . ?
C21 O11 Zn03 O4 -13.5(9) . . . . ?
C20 O4 Zn03 O11 -161.4(7) . . . . ?
Zn02 O4 Zn03 O11 46.7(3) . . . . ?
C20 O4 Zn03 O8 94.1(7) . . . 3_457 ?
Zn02 O4 Zn03 O8 -57.8(3) . . . 3_457 ?
C20 O4 Zn03 O9 -66.8(8) . . . . ?
Zn02 O4 Zn03 O9 141.4(5) . . . . ?
C20 O4 Zn03 O10 10.2(15) . . . . ?
Zn02 O4 Zn03 O10 -141.6(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.188
####################################################################### 
# 
# 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_97
_database_code_depnum_ccdc_archive 'CCDC 1058547'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H84 N16 O13 Zn2'
_chemical_formula_weight         1752.49

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           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6126(14)
_cell_length_b                   13.0570(16)
_cell_length_c                   18.873(2)
_cell_angle_alpha                77.782(2)
_cell_angle_beta                 81.567(2)
_cell_angle_gamma                73.826(2)
_cell_volume                     2444.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            13712
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9520
_reflns_number_gt                5520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9520
_refine_ls_number_parameters     541
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2394
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.008
_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 -0.0070(6) 0.7773(5) 0.1123(3) 0.0760(19) Uani 1 1 d . . 1
C2 C -0.0134(11) 0.8508(7) 0.0495(4) 0.142(4) Uani 1 1 d . . 1
H2 H 0.0055 0.9158 0.0509 0.171 Uiso 1 1 calc R . 1
C3 C -0.0442(13) 0.8396(10) -0.0140(5) 0.182(6) Uani 1 1 d D . 1
H3 H -0.0472 0.8933 -0.0553 0.218 Uiso 1 1 calc R . 1
C4 C -0.0730(13) 0.7352(11) -0.0131(7) 0.193(7) Uani 1 1 d D . 1
H4 H -0.0969 0.7212 -0.0549 0.232 Uiso 1 1 calc R . 1
C5 C -0.0643(12) 0.6564(10) 0.0512(7) 0.166(5) Uani 1 1 d D . 1
H5 H -0.0790 0.5890 0.0528 0.199 Uiso 1 1 calc R . 1
C6 C -0.0336(8) 0.6837(7) 0.1097(5) 0.106(3) Uani 1 1 d . . 1
H6 H -0.0306 0.6330 0.1527 0.128 Uiso 1 1 calc R . 1
C7 C -0.3251(6) 1.1377(4) 0.3115(3) 0.0535(13) Uani 1 1 d . . 1
C8 C -0.0638(6) 0.8911(4) 0.2054(3) 0.0527(13) Uani 1 1 d . . 1
C9 C -0.0155(6) 0.9668(4) 0.2262(3) 0.0653(15) Uani 1 1 d . . 1
H9 H 0.0743 0.9627 0.2186 0.078 Uiso 1 1 calc R . 1
C10 C -0.1010(6) 1.0491(4) 0.2586(3) 0.0623(15) Uani 1 1 d . . 1
H10 H -0.0690 1.1011 0.2719 0.075 Uiso 1 1 calc R . 1
C11 C -0.2338(5) 1.0539(4) 0.2711(3) 0.0467(12) Uani 1 1 d . . 1
C12 C -0.2811(5) 0.9797(4) 0.2484(3) 0.0534(13) Uani 1 1 d . . 1
H12 H -0.3708 0.9837 0.2558 0.064 Uiso 1 1 calc R . 1
C13 C -0.1962(6) 0.8989(4) 0.2146(3) 0.0545(13) Uani 1 1 d . . 1
H13 H -0.2291 0.8500 0.1983 0.065 Uiso 1 1 calc R . 1
C14 C 0.2177(5) 0.6488(4) 0.1886(3) 0.0583(14) Uani 1 1 d . . 1
H14 H 0.2220 0.6468 0.1393 0.070 Uiso 1 1 calc R . 1
C15 C 0.3073(6) 0.5745(4) 0.2309(3) 0.0592(15) Uani 1 1 d . . 1
H15 H 0.3698 0.5211 0.2100 0.071 Uiso 1 1 calc R . 1
C16 C 0.3082(5) 0.5760(4) 0.3037(3) 0.0494(12) Uani 1 1 d . . 1
C17 C 0.2132(5) 0.6555(4) 0.3330(3) 0.0492(12) Uani 1 1 d . . 1
H17 H 0.2127 0.6597 0.3816 0.059 Uiso 1 1 calc R . 1
C18 C 0.1196(5) 0.7286(4) 0.2924(3) 0.0537(13) Uani 1 1 d . . 1
H18 H 0.0548 0.7797 0.3142 0.064 Uiso 1 1 calc R . 1
C19 C 0.1202(5) 0.7274(4) 0.2187(3) 0.0487(12) Uani 1 1 d . . 1
C20 C 0.4094(5) 0.4955(4) 0.3495(3) 0.0487(12) Uani 1 1 d . . 1
C21 C 0.5520(5) 0.2712(4) 0.5420(3) 0.0510(13) Uani 1 1 d . . 1
H21 H 0.5681 0.3356 0.5471 0.061 Uiso 1 1 calc R . 1
C22 C 0.5232(6) 0.1434(4) 0.4967(3) 0.0599(14) Uani 1 1 d . . 1
H22 H 0.5158 0.1035 0.4629 0.072 Uiso 1 1 calc R . 1
C23 C 0.5083(6) 0.1121(4) 0.5693(3) 0.0589(14) Uani 1 1 d . . 1
H23 H 0.4896 0.0479 0.5945 0.071 Uiso 1 1 calc R . 1
C24 C 0.5275(6) 0.1933(4) 0.6744(3) 0.0541(13) Uani 1 1 d . . 1
C25 C 0.6065(7) 0.1057(5) 0.7148(3) 0.0752(18) Uani 1 1 d . . 1
H25 H 0.6583 0.0488 0.6927 0.090 Uiso 1 1 calc R . 1
C26 C 0.6095(8) 0.1017(6) 0.7876(3) 0.087(2) Uani 1 1 d . . 1
H26 H 0.6624 0.0417 0.8150 0.105 Uiso 1 1 calc R . 1
C27 C 0.4580(9) 0.2731(6) 0.7793(3) 0.092(2) Uani 1 1 d . . 1
H27 H 0.4076 0.3309 0.8010 0.111 Uiso 1 1 calc R . 1
C28 C 0.4522(7) 0.2791(5) 0.7050(3) 0.0697(17) Uani 1 1 d . . 1
H28 H 0.3993 0.3390 0.6776 0.084 Uiso 1 1 calc R . 1
C29 C 0.5327(9) 0.1880(6) 0.8209(3) 0.092(2) Uani 1 1 d . . 1
C30 C 0.5373(11) 0.1827(7) 0.9009(4) 0.131(4) Uani 1 1 d . . 1
H30A H 0.6138 0.2049 0.9080 0.157 Uiso 1 1 calc R . 1
H30B H 0.4593 0.2329 0.9191 0.157 Uiso 1 1 calc R . 1
C31 C 0.4201(8) 0.0496(6) 0.9444(3) 0.092(2) Uani 1 1 d . A 1
H31A H 0.3980 0.0571 0.8951 0.110 Uiso 1 1 calc R A 1
H31B H 0.3520 0.1007 0.9685 0.110 Uiso 1 1 calc R A 1
C32 C 0.4246(9) -0.0615(7) 0.9834(3) 0.108(3) Uani 1 1 d . . 1
H32A H 0.3399 -0.0765 0.9841 0.130 Uiso 1 1 calc R . 1
H32B H 0.4907 -0.1130 0.9584 0.130 Uiso 1 1 calc R . 1
C33 C 0.8355(6) 0.4192(5) 0.3329(3) 0.0685(16) Uani 1 1 d . . 1
H33 H 0.8636 0.3835 0.2934 0.082 Uiso 1 1 calc R . 1
C34 C 0.7310(5) 0.4672(4) 0.4309(3) 0.0523(13) Uani 1 1 d . . 1
H34 H 0.6726 0.4721 0.4726 0.063 Uiso 1 1 calc R . 1
C35 C 0.8833(6) 0.4967(5) 0.3463(3) 0.0706(17) Uani 1 1 d . . 1
H35 H 0.9495 0.5250 0.3181 0.085 Uiso 1 1 calc R . 1
C36 C 0.8275(5) 0.6096(4) 0.4452(3) 0.0524(13) Uani 1 1 d . . 1
C37 C 0.8351(6) 0.5874(5) 0.5190(3) 0.0674(16) Uani 1 1 d . . 1
H37 H 0.8374 0.5181 0.5453 0.081 Uiso 1 1 calc R . 1
C38 C 0.8395(7) 0.6697(5) 0.5542(3) 0.0754(18) Uani 1 1 d . . 1
H38 H 0.8436 0.6554 0.6043 0.091 Uiso 1 1 calc R . 1
C39 C 0.8378(6) 0.7716(5) 0.5157(4) 0.0681(16) Uani 1 1 d . . 1
C40 C 0.8324(6) 0.7913(5) 0.4421(4) 0.0708(17) Uani 1 1 d . . 1
H40 H 0.8329 0.8600 0.4157 0.085 Uiso 1 1 calc R . 1
C41 C 0.8262(6) 0.7116(5) 0.4058(3) 0.0688(16) Uani 1 1 d . . 1
H41 H 0.8213 0.7265 0.3557 0.083 Uiso 1 1 calc R . 1
C42 C 0.8381(7) 0.8607(6) 0.5556(4) 0.089(2) Uani 1 1 d . . 1
H42A H 0.7480 0.8999 0.5677 0.107 Uiso 1 1 calc R . 1
H42B H 0.8786 0.8287 0.6007 0.107 Uiso 1 1 calc R . 1
C43 C 1.0485(6) 0.8878(5) 0.5069(4) 0.0745(18) Uani 1 1 d . B 1
H43A H 1.0676 0.8208 0.4883 0.089 Uiso 1 1 calc R B 1
H43B H 1.0797 0.8710 0.5549 0.089 Uiso 1 1 calc R B 1
C44 C 1.1179(7) 0.9646(5) 0.4573(4) 0.083(2) Uani 1 1 d . . 1
H44A H 1.2120 0.9317 0.4527 0.100 Uiso 1 1 calc R . 1
H44B H 1.0868 0.9818 0.4093 0.100 Uiso 1 1 calc R . 1
C45 C 0.387(3) 0.290(2) 0.1698(14) 0.198(11) Uiso 0.50 1 d P C 1
H45A H 0.4427 0.2215 0.1896 0.297 Uiso 0.50 1 calc PR C 1
H45B H 0.4081 0.3470 0.1870 0.297 Uiso 0.50 1 calc PR C 1
H45C H 0.4007 0.3017 0.1176 0.297 Uiso 0.50 1 calc PR C 1
C46 C 0.167(3) 0.202(3) 0.2248(17) 0.242(14) Uiso 0.50 1 d P C 1
H46A H 0.2258 0.1335 0.2417 0.362 Uiso 0.50 1 calc PR C 1
H46B H 0.1197 0.1956 0.1873 0.362 Uiso 0.50 1 calc PR C 1
H46C H 0.1065 0.2260 0.2646 0.362 Uiso 0.50 1 calc PR C 1
C47 C 0.143(2) 0.3834(15) 0.1698(10) 0.233(7) Uiso 1 1 d . C 1
N1 N 0.0268(5) 0.8021(3) 0.1758(2) 0.0646(13) Uani 1 1 d . . 1
N2 N 0.5511(4) 0.2430(3) 0.4797(2) 0.0511(10) Uani 1 1 d . . 1
N3 N 0.5261(4) 0.1934(3) 0.5984(2) 0.0500(10) Uani 1 1 d . . 1
N4 N 0.5437(6) 0.0739(5) 0.9420(2) 0.0842(17) Uani 1 1 d . . 1
N5 N 0.7381(4) 0.4006(3) 0.3866(2) 0.0527(11) Uani 1 1 d . . 1
N6 N 0.8164(4) 0.5266(3) 0.4093(2) 0.0514(10) Uani 1 1 d . . 1
N7 N 0.9094(5) 0.9357(4) 0.5119(3) 0.0666(13) Uani 1 1 d . . 1
N8 N 0.2528(12) 0.2909(10) 0.1922(6) 0.180(4) Uiso 1 1 d . C 1
O1 O -0.4399(5) 1.1311(3) 0.3311(2) 0.0757(12) Uani 1 1 d . . 1
O2 O -0.2775(4) 1.2096(3) 0.3245(2) 0.0607(10) Uani 1 1 d . . 1
O3 O 0.4235(4) 0.5087(3) 0.41020(17) 0.0540(9) Uani 1 1 d . . 1
O4 O 0.4777(4) 0.4144(3) 0.32010(18) 0.0607(10) Uani 1 1 d . . 1
O5 O 0.0364(16) 0.3977(11) 0.1798(7) 0.138(5) Uiso 0.50 1 d P C 1
Zn01 Zn 0.60786(6) 0.31503(4) 0.38036(3) 0.0465(2) Uani 1 1 d . . 1
OW1 O 0.6967(9) 0.3860(8) 0.0883(6) 0.088(3) Uiso 0.50 1 d P . 1
OW2 O 0.328(2) 0.5984(17) -0.0093(13) 0.464(12) Uiso 1 1 d . . 1
OW3 O 0.740(3) 0.327(3) 0.1518(17) 0.312(13) Uiso 0.50 1 d P D 1
OW4 O 0.687(4) 0.461(3) 0.125(2) 0.368(17) Uiso 0.50 1 d P D 1


_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 C6 1.340(9) . ?
C1 C2 1.355(10) . ?
C1 N1 1.423(7) . ?
C2 C3 1.334(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.475(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.337(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.242(7) . ?
C7 O2 1.262(6) . ?
C7 C11 1.505(7) . ?
C8 C13 1.367(7) . ?
C8 C9 1.379(7) . ?
C8 N1 1.442(6) . ?
C9 C10 1.387(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(7) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.365(7) . ?
C14 C19 1.388(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 C20 1.505(7) . ?
C17 C18 1.367(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(7) . ?
C18 H18 0.9300 . ?
C19 N1 1.397(6) . ?
C20 O3 1.229(5) . ?
C20 O4 1.288(5) . ?
C21 N2 1.306(6) . ?
C21 N3 1.362(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.343(7) . ?
C22 N2 1.376(6) . ?
C22 H22 0.9300 . ?
C23 N3 1.361(6) . ?
C23 H23 0.9300 . ?
C24 C28 1.367(8) . ?
C24 C25 1.369(8) . ?
C24 N3 1.436(6) . ?
C25 C26 1.368(8) . ?
C25 H25 0.9300 . ?
C26 C29 1.403(10) . ?
C26 H26 0.9300 . ?
C27 C29 1.342(10) . ?
C27 C28 1.397(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.504(9) . ?
C30 N4 1.456(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N4 1.426(8) . ?
C31 C32 1.473(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N4 1.460(7) 2_657 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C35 1.333(8) . ?
C33 N5 1.373(7) . ?
C33 H33 0.9300 . ?
C34 N5 1.309(6) . ?
C34 N6 1.318(6) . ?
C34 H34 0.9300 . ?
C35 N6 1.366(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(7) . ?
C36 C41 1.378(7) . ?
C36 N6 1.432(6) . ?
C37 C38 1.391(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(8) . ?
C39 C42 1.515(8) . ?
C40 C41 1.382(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 N7 1.449(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 N7 1.431(7) . ?
C43 C44 1.495(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N7 1.476(6) 2_776 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N8 1.42(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N8 1.63(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O5 1.09(2) . ?
C47 N8 1.46(2) . ?
N2 Zn01 2.001(4) . ?
N4 C32 1.460(7) 2_657 ?
N5 Zn01 2.033(4) . ?
N7 C44 1.476(6) 2_776 ?
O2 Zn01 1.948(3) 1_465 ?
O4 Zn01 1.929(3) . ?
Zn01 O2 1.948(3) 1_645 ?
OW1 OW4 1.29(4) . ?
OW1 OW3 1.35(3) . ?
OW1 OW2 1.51(2) 2_665 ?
OW2 OW1 1.51(2) 2_665 ?
OW3 OW4 1.67(4) . ?

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
C6 C1 C2 116.2(7) . . ?
C6 C1 N1 124.1(7) . . ?
C2 C1 N1 119.7(7) . . ?
C3 C2 C1 126.7(10) . . ?
C3 C2 H2 116.7 . . ?
C1 C2 H2 116.7 . . ?
C2 C3 C4 114.5(10) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 H3 122.8 . . ?
C5 C4 C3 119.9(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 116.6(10) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C5 C6 C1 126.2(10) . . ?
C5 C6 H6 116.9 . . ?
C1 C6 H6 116.9 . . ?
O1 C7 O2 124.3(5) . . ?
O1 C7 C11 118.9(5) . . ?
O2 C7 C11 116.8(5) . . ?
C13 C8 C9 120.1(5) . . ?
C13 C8 N1 120.5(5) . . ?
C9 C8 N1 119.4(5) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 C7 120.4(5) . . ?
C10 C11 C7 120.0(5) . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.9(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C19 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C19 C14 H14 119.8 . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 117.2(5) . . ?
C17 C16 C20 120.9(4) . . ?
C15 C16 C20 121.9(4) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 117.7(5) . . ?
C14 C19 N1 120.5(4) . . ?
C18 C19 N1 121.8(4) . . ?
O3 C20 O4 124.0(5) . . ?
O3 C20 C16 121.1(4) . . ?
O4 C20 C16 114.9(4) . . ?
N2 C21 N3 110.7(4) . . ?
N2 C21 H21 124.7 . . ?
N3 C21 H21 124.7 . . ?
C23 C22 N2 110.2(4) . . ?
C23 C22 H22 124.9 . . ?
N2 C22 H22 124.9 . . ?
C22 C23 N3 106.1(4) . . ?
C22 C23 H23 127.0 . . ?
N3 C23 H23 127.0 . . ?
C28 C24 C25 121.3(5) . . ?
C28 C24 N3 120.4(5) . . ?
C25 C24 N3 118.3(5) . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C29 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C29 C26 H26 120.0 . . ?
C29 C27 C28 123.2(7) . . ?
C29 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C24 C28 C27 117.3(6) . . ?
C24 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C27 C29 C26 118.0(6) . . ?
C27 C29 C30 122.5(8) . . ?
C26 C29 C30 119.5(8) . . ?
N4 C30 C29 111.6(6) . . ?
N4 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
N4 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N4 C31 C32 111.0(6) . . ?
N4 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N4 C32 C31 110.1(6) 2_657 . ?
N4 C32 H32A 109.6 2_657 . ?
C31 C32 H32A 109.6 . . ?
N4 C32 H32B 109.6 2_657 . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C35 C33 N5 109.1(5) . . ?
C35 C33 H33 125.4 . . ?
N5 C33 H33 125.4 . . ?
N5 C34 N6 112.0(5) . . ?
N5 C34 H34 124.0 . . ?
N6 C34 H34 124.0 . . ?
C33 C35 N6 106.8(5) . . ?
C33 C35 H35 126.6 . . ?
N6 C35 H35 126.6 . . ?
C37 C36 C41 120.7(5) . . ?
C37 C36 N6 119.3(5) . . ?
C41 C36 N6 120.0(5) . . ?
C36 C37 C38 119.2(5) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 C42 121.2(6) . . ?
C38 C39 C42 119.7(6) . . ?
C39 C40 C41 121.5(6) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C40 118.8(6) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
N7 C42 C39 111.4(5) . . ?
N7 C42 H42A 109.3 . . ?
C39 C42 H42A 109.3 . . ?
N7 C42 H42B 109.3 . . ?
C39 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N7 C43 C44 109.7(5) . . ?
N7 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
N7 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N7 C44 C43 108.5(5) 2_776 . ?
N7 C44 H44A 110.0 2_776 . ?
C43 C44 H44A 110.0 . . ?
N7 C44 H44B 110.0 2_776 . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 N8 133(2) . . ?
C19 N1 C1 121.0(4) . . ?
C19 N1 C8 119.9(4) . . ?
C1 N1 C8 116.7(4) . . ?
C21 N2 C22 105.7(4) . . ?
C21 N2 Zn01 127.7(3) . . ?
C22 N2 Zn01 125.8(3) . . ?
C23 N3 C21 107.3(4) . . ?
C23 N3 C24 126.3(4) . . ?
C21 N3 C24 126.2(4) . . ?
C31 N4 C30 109.6(7) . . ?
C31 N4 C32 108.6(5) . 2_657 ?
C30 N4 C32 112.5(5) . 2_657 ?
C34 N5 C33 105.3(4) . . ?
C34 N5 Zn01 128.7(4) . . ?
C33 N5 Zn01 124.4(3) . . ?
C34 N6 C35 106.8(4) . . ?
C34 N6 C36 124.6(4) . . ?
C35 N6 C36 128.6(5) . . ?
C43 N7 C42 111.3(5) . . ?
C43 N7 C44 108.9(4) . 2_776 ?
C42 N7 C44 110.9(5) . 2_776 ?
C45 N8 C47 122.9(17) . . ?
C45 N8 C46 137.5(19) . . ?
C47 N8 C46 97.8(16) . . ?
C7 O2 Zn01 117.3(4) . 1_465 ?
C20 O4 Zn01 113.3(3) . . ?
O4 Zn01 O2 109.37(15) . 1_645 ?
O4 Zn01 N2 119.75(17) . . ?
O2 Zn01 N2 111.25(16) 1_645 . ?
O4 Zn01 N5 104.99(16) . . ?
O2 Zn01 N5 98.83(16) 1_645 . ?
N2 Zn01 N5 110.45(16) . . ?
OW4 OW1 OW3 78.7(18) . . ?
OW4 OW1 OW2 127(2) . 2_665 ?
OW3 OW1 OW2 154.0(18) . 2_665 ?
OW1 OW3 OW4 49.1(17) . . ?
OW1 OW4 OW3 52.2(18) . . ?

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
C6 C1 C2 C3 0.4(16) . . . . ?
N1 C1 C2 C3 -179.6(10) . . . . ?
C1 C2 C3 C4 -0.2(18) . . . . ?
C2 C3 C4 C5 -1.2(19) . . . . ?
C3 C4 C5 C6 2.2(19) . . . . ?
C4 C5 C6 C1 -2.0(17) . . . . ?
C2 C1 C6 C5 0.8(14) . . . . ?
N1 C1 C6 C5 -179.2(8) . . . . ?
C13 C8 C9 C10 1.9(9) . . . . ?
N1 C8 C9 C10 -176.3(5) . . . . ?
C8 C9 C10 C11 1.2(9) . . . . ?
C9 C10 C11 C12 -2.8(8) . . . . ?
C9 C10 C11 C7 175.1(5) . . . . ?
O1 C7 C11 C12 7.9(7) . . . . ?
O2 C7 C11 C12 -173.4(5) . . . . ?
O1 C7 C11 C10 -170.0(5) . . . . ?
O2 C7 C11 C10 8.7(7) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C7 C11 C12 C13 -176.5(5) . . . . ?
C9 C8 C13 C12 -3.3(8) . . . . ?
N1 C8 C13 C12 174.8(5) . . . . ?
C11 C12 C13 C8 1.7(8) . . . . ?
C19 C14 C15 C16 -2.2(9) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C14 C15 C16 C20 -178.4(5) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C20 C16 C17 C18 -179.3(5) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C15 C14 C19 C18 1.4(8) . . . . ?
C15 C14 C19 N1 -178.7(5) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C17 C18 C19 N1 -179.1(5) . . . . ?
C17 C16 C20 O3 -11.7(8) . . . . ?
C15 C16 C20 O3 167.3(5) . . . . ?
C17 C16 C20 O4 168.4(5) . . . . ?
C15 C16 C20 O4 -12.5(7) . . . . ?
N2 C22 C23 N3 0.4(7) . . . . ?
C28 C24 C25 C26 1.3(9) . . . . ?
N3 C24 C25 C26 -179.1(6) . . . . ?
C24 C25 C26 C29 -0.8(11) . . . . ?
C25 C24 C28 C27 -0.8(9) . . . . ?
N3 C24 C28 C27 179.6(5) . . . . ?
C29 C27 C28 C24 -0.2(10) . . . . ?
C28 C27 C29 C26 0.7(12) . . . . ?
C28 C27 C29 C30 -179.8(7) . . . . ?
C25 C26 C29 C27 -0.2(11) . . . . ?
C25 C26 C29 C30 -179.8(7) . . . . ?
C27 C29 C30 N4 141.5(8) . . . . ?
C26 C29 C30 N4 -38.9(11) . . . . ?
N4 C31 C32 N4 59.7(9) . . . 2_657 ?
N5 C33 C35 N6 0.5(7) . . . . ?
C41 C36 C37 C38 1.0(9) . . . . ?
N6 C36 C37 C38 -176.9(5) . . . . ?
C36 C37 C38 C39 -0.8(10) . . . . ?
C37 C38 C39 C40 -0.3(10) . . . . ?
C37 C38 C39 C42 178.0(6) . . . . ?
C38 C39 C40 C41 1.2(10) . . . . ?
C42 C39 C40 C41 -177.1(6) . . . . ?
C37 C36 C41 C40 -0.2(9) . . . . ?
N6 C36 C41 C40 177.8(5) . . . . ?
C39 C40 C41 C36 -0.9(10) . . . . ?
C40 C39 C42 N7 -35.0(9) . . . . ?
C38 C39 C42 N7 146.7(6) . . . . ?
N7 C43 C44 N7 61.2(7) . . . 2_776 ?
C14 C19 N1 C1 25.6(8) . . . . ?
C18 C19 N1 C1 -154.5(6) . . . . ?
C14 C19 N1 C8 -172.5(5) . . . . ?
C18 C19 N1 C8 7.4(8) . . . . ?
C6 C1 N1 C19 46.6(9) . . . . ?
C2 C1 N1 C19 -133.3(8) . . . . ?
C6 C1 N1 C8 -115.9(7) . . . . ?
C2 C1 N1 C8 64.2(9) . . . . ?
C13 C8 N1 C19 -115.7(6) . . . . ?
C9 C8 N1 C19 62.5(7) . . . . ?
C13 C8 N1 C1 47.0(7) . . . . ?
C9 C8 N1 C1 -134.8(6) . . . . ?
N3 C21 N2 C22 0.2(6) . . . . ?
N3 C21 N2 Zn01 -170.4(3) . . . . ?
C23 C22 N2 C21 -0.4(6) . . . . ?
C23 C22 N2 Zn01 170.4(4) . . . . ?
C22 C23 N3 C21 -0.3(6) . . . . ?
C22 C23 N3 C24 -175.9(5) . . . . ?
N2 C21 N3 C23 0.1(6) . . . . ?
N2 C21 N3 C24 175.7(5) . . . . ?
C28 C24 N3 C23 -130.1(6) . . . . ?
C25 C24 N3 C23 50.3(8) . . . . ?
C28 C24 N3 C21 55.2(8) . . . . ?
C25 C24 N3 C21 -124.5(6) . . . . ?
C32 C31 N4 C30 178.0(6) . . . . ?
C32 C31 N4 C32 -58.8(10) . . . 2_657 ?
C29 C30 N4 C31 -71.0(9) . . . . ?
C29 C30 N4 C32 168.2(8) . . . 2_657 ?
N6 C34 N5 C33 0.0(6) . . . . ?
N6 C34 N5 Zn01 -165.7(3) . . . . ?
C35 C33 N5 C34 -0.4(7) . . . . ?
C35 C33 N5 Zn01 166.1(4) . . . . ?
N5 C34 N6 C35 0.3(6) . . . . ?
N5 C34 N6 C36 177.2(5) . . . . ?
C33 C35 N6 C34 -0.5(7) . . . . ?
C33 C35 N6 C36 -177.2(5) . . . . ?
C37 C36 N6 C34 49.5(8) . . . . ?
C41 C36 N6 C34 -128.5(6) . . . . ?
C37 C36 N6 C35 -134.3(6) . . . . ?
C41 C36 N6 C35 47.7(8) . . . . ?
C44 C43 N7 C42 176.1(5) . . . . ?
C44 C43 N7 C44 -61.4(8) . . . 2_776 ?
C39 C42 N7 C43 -72.6(7) . . . . ?
C39 C42 N7 C44 166.1(6) . . . 2_776 ?
O5 C47 N8 C45 178(2) . . . . ?
O5 C47 N8 C46 11(3) . . . . ?
O1 C7 O2 Zn01 1.1(7) . . . 1_465 ?
C11 C7 O2 Zn01 -177.5(3) . . . 1_465 ?
O3 C20 O4 Zn01 -0.8(7) . . . . ?
C16 C20 O4 Zn01 179.0(3) . . . . ?
C20 O4 Zn01 O2 -171.0(3) . . . 1_645 ?
C20 O4 Zn01 N2 58.9(4) . . . . ?
C20 O4 Zn01 N5 -65.8(4) . . . . ?
C21 N2 Zn01 O4 -98.3(5) . . . . ?
C22 N2 Zn01 O4 92.9(4) . . . . ?
C21 N2 Zn01 O2 132.5(4) . . . 1_645 ?
C22 N2 Zn01 O2 -36.3(5) . . . 1_645 ?
C21 N2 Zn01 N5 23.8(5) . . . . ?
C22 N2 Zn01 N5 -145.0(4) . . . . ?
C34 N5 Zn01 O4 84.2(5) . . . . ?
C33 N5 Zn01 O4 -79.0(5) . . . . ?
C34 N5 Zn01 O2 -162.9(4) . . . 1_645 ?
C33 N5 Zn01 O2 33.9(5) . . . 1_645 ?
C34 N5 Zn01 N2 -46.2(5) . . . . ?
C33 N5 Zn01 N2 150.6(4) . . . . ?
OW2 OW1 OW3 OW4 171(4) 2_665 . . . ?
OW2 OW1 OW4 OW3 -175(2) 2_665 . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_206
_database_code_depnum_ccdc_archive 'CCDC 1058548'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H42 N4 O10 Zn'
_chemical_formula_weight         1020.33

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                   28.327(4)
_cell_length_b                   6.0289(8)
_cell_length_c                   29.409(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.892(3)
_cell_angle_gamma                90.00
_cell_volume                     4779.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 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            16998
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.41
_reflns_number_total             5910
_reflns_number_gt                3163
_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)+(0.0751P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5910
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.81228(15) -0.3189(7) 0.68687(15) 0.0428(10) Uani 1 1 d . A 1
C2 C 0.77075(14) -0.1661(7) 0.66578(14) 0.0377(9) Uani 1 1 d . A 1
C3 C 0.74985(15) -0.0360(7) 0.69340(14) 0.0424(10) Uani 1 1 d . A 1
H3 H 0.7637 -0.0366 0.7265 0.051 Uiso 1 1 calc R A 1
C4 C 0.75033(15) -0.1554(7) 0.61657(14) 0.0464(11) Uani 1 1 d . A 1
H4 H 0.7643 -0.2387 0.5974 0.056 Uiso 1 1 calc R A 1
C5 C 0.70905(14) 0.0937(7) 0.67290(14) 0.0401(10) Uani 1 1 d . A 1
H5 H 0.6957 0.1793 0.6922 0.048 Uiso 1 1 calc R A 1
C6 C 0.70976(15) -0.0240(7) 0.59552(14) 0.0442(10) Uani 1 1 d . A 1
H6 H 0.6971 -0.0168 0.5624 0.053 Uiso 1 1 calc R A 1
C7 C 0.68747(14) 0.0986(6) 0.62358(14) 0.0368(9) Uani 1 1 d . A 1
C8 C 0.54981(19) 0.0361(12) 0.46690(19) 0.0766(18) Uani 1 1 d . A 1
H8 H 0.5277 -0.0007 0.4373 0.092 Uiso 1 1 calc R A 1
C9 C 0.56037(19) -0.1128(10) 0.5028(2) 0.0724(16) Uani 1 1 d . A 1
H9 H 0.5466 -0.2541 0.4972 0.087 Uiso 1 1 calc R A 1
C10 C 0.5714(2) 0.2411(12) 0.47388(17) 0.0755(17) Uani 1 1 d . A 1
H10 H 0.5650 0.3421 0.4488 0.091 Uiso 1 1 calc R A 1
C11 C 0.59148(17) -0.0586(8) 0.54791(17) 0.0571(13) Uani 1 1 d . A 1
H11 H 0.5979 -0.1608 0.5728 0.068 Uiso 1 1 calc R A 1
C12 C 0.60281(18) 0.2969(9) 0.51834(16) 0.0587(13) Uani 1 1 d . A 1
H12 H 0.6175 0.4365 0.5233 0.070 Uiso 1 1 calc R A 1
C13 C 0.61259(14) 0.1490(7) 0.55521(14) 0.0404(10) Uani 1 1 d . A 1
C14 C 0.57272(15) 0.3664(7) 0.62151(15) 0.0475(11) Uani 1 1 d . A 1
H14 H 0.5525 0.2621 0.6014 0.057 Uiso 1 1 calc R A 1
C15 C 0.62292(14) 0.3707(6) 0.62663(13) 0.0347(9) Uani 1 1 d . A 1
C16 C 0.55249(14) 0.5147(7) 0.64582(14) 0.0422(10) Uani 1 1 d . A 1
H16 H 0.5187 0.5094 0.6419 0.051 Uiso 1 1 calc R A 1
C17 C 0.65180(14) 0.5316(6) 0.65554(14) 0.0420(10) Uani 1 1 d . A 1
H17 H 0.6853 0.5418 0.6582 0.050 Uiso 1 1 calc R A 1
C18 C 0.58142(13) 0.6708(6) 0.67587(12) 0.0303(8) Uani 1 1 d . A 1
C19 C 0.63155(14) 0.6767(6) 0.68038(14) 0.0392(10) Uani 1 1 d . A 1
H19 H 0.6518 0.7807 0.7006 0.047 Uiso 1 1 calc R A 1
C20 C 0.56031(15) 0.8254(6) 0.70413(12) 0.0341(9) Uani 1 1 d . A 1
C21 C 0.56221(14) 1.3924(6) 0.78282(13) 0.0363(9) Uani 1 1 d . B 1
H21 H 0.5524 1.4207 0.7502 0.044 Uiso 1 1 calc R B 1
C22 C 0.55882(13) 1.1748(6) 0.84537(12) 0.0340(9) Uani 1 1 d . B 1
H22 H 0.5463 1.0516 0.8568 0.041 Uiso 1 1 calc R B 1
C23 C 0.59422(14) 1.5378(6) 0.81267(13) 0.0380(10) Uani 1 1 d . B 1
H23 H 0.6053 1.6630 0.8005 0.046 Uiso 1 1 calc R B 1
C24 C 0.59147(14) 1.3113(6) 0.87766(12) 0.0361(9) Uani 1 1 d . B 1
H24 H 0.6010 1.2793 0.9102 0.043 Uiso 1 1 calc R B 1
C25 C 0.60979(12) 1.4949(6) 0.86135(12) 0.0320(8) Uani 1 1 d . B 1
C26 C 0.64678(14) 1.6514(6) 0.89295(13) 0.0407(10) Uani 1 1 d . B 1
H26A H 0.6727 1.6843 0.8788 0.049 Uiso 1 1 calc R B 1
H26B H 0.6306 1.7893 0.8963 0.049 Uiso 1 1 calc R B 1
C27 C 0.70834(14) 1.6590(6) 0.96818(12) 0.0357(9) Uani 1 1 d . . 1
C28 C 0.72504(16) 1.8627(7) 0.95861(13) 0.0478(12) Uani 1 1 d . C 1
H28 H 0.7084 1.9392 0.9309 0.057 Uiso 1 1 calc R C 1
C29 C 0.76702(15) 1.9516(6) 0.99096(14) 0.0448(11) Uani 1 1 d . . 1
H29 H 0.7786 2.0890 0.9848 0.054 Uiso 1 1 calc R . 1
N1 N 0.64355(12) 0.2150(6) 0.60175(11) 0.0421(8) Uani 1 1 d . A 1
N2 N 0.54434(10) 1.2118(5) 0.79821(10) 0.0296(7) Uani 1 1 d . B 1
O1 O 0.83125(11) -0.3058(6) 0.73407(10) 0.0595(9) Uani 1 1 d . A 1
O2 O 0.82878(11) -0.4453(5) 0.66356(11) 0.0607(9) Uani 1 1 d . A 1
O3 O 0.58551(12) 0.9769(5) 0.72781(12) 0.0638(9) Uani 1 1 d . A 1
O4 O 0.51619(10) 0.7933(4) 0.70422(9) 0.0411(7) Uani 1 1 d . A 1
O5 O 0.66762(10) 1.5522(4) 0.93830(9) 0.0444(8) Uani 1 1 d . B 1
Zn1 Zn 0.5000 0.99684(10) 0.7500 0.02804(18) Uani 1 2 d S . 1


_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 1.211(5) . ?
C1 O1 1.328(5) . ?
C1 C2 1.473(5) . ?
C2 C4 1.385(5) . ?
C2 C3 1.386(5) . ?
C3 C5 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.390(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 N1 1.401(5) . ?
C8 C9 1.347(8) . ?
C8 C10 1.366(8) . ?
C8 H8 0.9300 . ?
C9 C11 1.388(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.378(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12 0.9300 . ?
C13 N1 1.436(5) . ?
C14 C16 1.375(5) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.381(5) . ?
C15 N1 1.421(5) . ?
C16 C18 1.376(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C18 C20 1.491(5) . ?
C19 H19 0.9300 . ?
C20 O3 1.234(4) . ?
C20 O4 1.265(4) . ?
C21 N2 1.337(4) . ?
C21 C23 1.368(5) . ?
C21 H21 0.9300 . ?
C22 N2 1.339(4) . ?
C22 C24 1.377(5) . ?
C22 H22 0.9300 . ?
C23 C25 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.501(5) . ?
C26 O5 1.414(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.364(5) 7_687 ?
C27 C28 1.376(5) . ?
C27 O5 1.376(4) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 C27 1.364(5) 7_687 ?
C29 H29 0.9300 . ?
N2 Zn1 2.043(3) . ?
O4 Zn1 1.977(3) . ?
Zn1 O4 1.977(3) 2_656 ?
Zn1 N2 2.043(3) 2_656 ?

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 121.8(4) . . ?
O2 C1 C2 123.6(4) . . ?
O1 C1 C2 114.7(4) . . ?
C4 C2 C3 118.0(4) . . ?
C4 C2 C1 119.5(4) . . ?
C3 C2 C1 122.5(4) . . ?
C5 C3 C2 121.3(4) . . ?
C5 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C6 C4 C2 121.3(4) . . ?
C6 C4 H4 119.4 . . ?
C2 C4 H4 119.4 . . ?
C3 C5 C7 120.8(4) . . ?
C3 C5 H5 119.6 . . ?
C7 C5 H5 119.6 . . ?
C4 C6 C7 120.4(4) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C5 C7 C6 118.2(4) . . ?
C5 C7 N1 122.2(4) . . ?
C6 C7 N1 119.6(3) . . ?
C9 C8 C10 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C10 C8 H8 119.9 . . ?
C8 C9 C11 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C11 C9 H9 119.5 . . ?
C8 C10 C12 119.5(5) . . ?
C8 C10 H10 120.3 . . ?
C12 C10 H10 120.3 . . ?
C13 C11 C9 118.8(5) . . ?
C13 C11 H11 120.6 . . ?
C9 C11 H11 120.6 . . ?
C13 C12 C10 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C12 C13 C11 119.9(4) . . ?
C12 C13 N1 119.5(4) . . ?
C11 C13 N1 120.6(4) . . ?
C16 C14 C15 120.7(4) . . ?
C16 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C17 C15 C14 118.4(4) . . ?
C17 C15 N1 121.4(3) . . ?
C14 C15 N1 120.2(3) . . ?
C14 C16 C18 121.2(4) . . ?
C14 C16 H16 119.4 . . ?
C18 C16 H16 119.4 . . ?
C19 C17 C15 120.7(4) . . ?
C19 C17 H17 119.7 . . ?
C15 C17 H17 119.7 . . ?
C16 C18 C19 118.0(4) . . ?
C16 C18 C20 121.6(3) . . ?
C19 C18 C20 120.4(3) . . ?
C17 C19 C18 121.1(4) . . ?
C17 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O3 C20 O4 120.9(4) . . ?
O3 C20 C18 121.0(4) . . ?
O4 C20 C18 118.1(3) . . ?
N2 C21 C23 123.3(3) . . ?
N2 C21 H21 118.3 . . ?
C23 C21 H21 118.3 . . ?
N2 C22 C24 122.8(3) . . ?
N2 C22 H22 118.6 . . ?
C24 C22 H22 118.6 . . ?
C21 C23 C25 118.8(4) . . ?
C21 C23 H23 120.6 . . ?
C25 C23 H23 120.6 . . ?
C25 C24 C22 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C22 C24 H24 120.4 . . ?
C24 C25 C23 118.5(3) . . ?
C24 C25 C26 123.9(3) . . ?
C23 C25 C26 117.5(3) . . ?
O5 C26 C25 109.2(3) . . ?
O5 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
O5 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C29 C27 C28 120.1(3) 7_687 . ?
C29 C27 O5 115.8(3) 7_687 . ?
C28 C27 O5 124.1(3) . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C27 C29 C28 121.1(4) 7_687 . ?
C27 C29 H29 119.5 7_687 . ?
C28 C29 H29 119.5 . . ?
C7 N1 C15 122.9(3) . . ?
C7 N1 C13 119.6(3) . . ?
C15 N1 C13 116.5(3) . . ?
C21 N2 C22 117.3(3) . . ?
C21 N2 Zn1 119.8(2) . . ?
C22 N2 Zn1 122.7(3) . . ?
C20 O4 Zn1 110.0(2) . . ?
C27 O5 C26 115.4(3) . . ?
O4 Zn1 O4 103.25(16) . 2_656 ?
O4 Zn1 N2 130.14(12) . . ?
O4 Zn1 N2 98.23(11) 2_656 . ?
O4 Zn1 N2 98.23(11) . 2_656 ?
O4 Zn1 N2 130.14(12) 2_656 2_656 ?
N2 Zn1 N2 101.25(16) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 -3.3(6) . . . . ?
O1 C1 C2 C4 175.7(4) . . . . ?
O2 C1 C2 C3 174.6(4) . . . . ?
O1 C1 C2 C3 -6.4(6) . . . . ?
C4 C2 C3 C5 2.3(6) . . . . ?
C1 C2 C3 C5 -175.5(4) . . . . ?
C3 C2 C4 C6 -1.5(6) . . . . ?
C1 C2 C4 C6 176.4(4) . . . . ?
C2 C3 C5 C7 -0.1(6) . . . . ?
C2 C4 C6 C7 -1.4(7) . . . . ?
C3 C5 C7 C6 -2.8(6) . . . . ?
C3 C5 C7 N1 174.8(4) . . . . ?
C4 C6 C7 C5 3.6(6) . . . . ?
C4 C6 C7 N1 -174.1(4) . . . . ?
C10 C8 C9 C11 2.9(8) . . . . ?
C9 C8 C10 C12 -2.2(9) . . . . ?
C8 C9 C11 C13 -1.7(8) . . . . ?
C8 C10 C12 C13 0.3(8) . . . . ?
C10 C12 C13 C11 0.8(7) . . . . ?
C10 C12 C13 N1 -177.1(4) . . . . ?
C9 C11 C13 C12 -0.1(7) . . . . ?
C9 C11 C13 N1 177.7(4) . . . . ?
C16 C14 C15 C17 -2.0(6) . . . . ?
C16 C14 C15 N1 179.3(4) . . . . ?
C15 C14 C16 C18 -0.1(7) . . . . ?
C14 C15 C17 C19 3.1(6) . . . . ?
N1 C15 C17 C19 -178.1(4) . . . . ?
C14 C16 C18 C19 1.0(6) . . . . ?
C14 C16 C18 C20 -177.1(4) . . . . ?
C15 C17 C19 C18 -2.3(6) . . . . ?
C16 C18 C19 C17 0.2(6) . . . . ?
C20 C18 C19 C17 178.3(3) . . . . ?
C16 C18 C20 O3 -173.8(4) . . . . ?
C19 C18 C20 O3 8.2(5) . . . . ?
C16 C18 C20 O4 8.1(5) . . . . ?
C19 C18 C20 O4 -169.9(3) . . . . ?
N2 C21 C23 C25 1.2(6) . . . . ?
N2 C22 C24 C25 0.8(6) . . . . ?
C22 C24 C25 C23 0.7(6) . . . . ?
C22 C24 C25 C26 -178.0(4) . . . . ?
C21 C23 C25 C24 -1.6(6) . . . . ?
C21 C23 C25 C26 177.1(4) . . . . ?
C24 C25 C26 O5 13.7(5) . . . . ?
C23 C25 C26 O5 -164.9(3) . . . . ?
C29 C27 C28 C29 0.1(7) 7_687 . . . ?
O5 C27 C28 C29 -178.7(4) . . . . ?
C27 C28 C29 C27 -0.1(7) . . . 7_687 ?
C5 C7 N1 C15 12.7(6) . . . . ?
C6 C7 N1 C15 -169.7(4) . . . . ?
C5 C7 N1 C13 -155.4(4) . . . . ?
C6 C7 N1 C13 22.2(6) . . . . ?
C17 C15 N1 C7 47.1(5) . . . . ?
C14 C15 N1 C7 -134.2(4) . . . . ?
C17 C15 N1 C13 -144.5(4) . . . . ?
C14 C15 N1 C13 34.2(5) . . . . ?
C12 C13 N1 C7 -120.4(4) . . . . ?
C11 C13 N1 C7 61.7(5) . . . . ?
C12 C13 N1 C15 70.8(5) . . . . ?
C11 C13 N1 C15 -107.1(4) . . . . ?
C23 C21 N2 C22 0.3(6) . . . . ?
C23 C21 N2 Zn1 -176.4(3) . . . . ?
C24 C22 N2 C21 -1.2(6) . . . . ?
C24 C22 N2 Zn1 175.3(3) . . . . ?
O3 C20 O4 Zn1 -4.7(4) . . . . ?
C18 C20 O4 Zn1 173.4(2) . . . . ?
C29 C27 O5 C26 -170.8(4) 7_687 . . . ?
C28 C27 O5 C26 8.1(6) . . . . ?
C25 C26 O5 C27 168.9(3) . . . . ?
C20 O4 Zn1 O4 -119.8(3) . . . 2_656 ?
C20 O4 Zn1 N2 -6.8(3) . . . . ?
C20 O4 Zn1 N2 105.6(2) . . . 2_656 ?
C21 N2 Zn1 O4 69.1(3) . . . . ?
C22 N2 Zn1 O4 -107.4(3) . . . . ?
C21 N2 Zn1 O4 -175.8(3) . . . 2_656 ?
C22 N2 Zn1 O4 7.7(3) . . . 2_656 ?
C21 N2 Zn1 N2 -41.9(2) . . . 2_656 ?
C22 N2 Zn1 N2 141.6(3) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.153
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1058550'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N5 O4 Zn'
_chemical_formula_weight         585.93

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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   16.668(6)
_cell_length_b                   16.256(6)
_cell_length_c                   28.596(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7748(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2387
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      17.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_T_max  0.8783
_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
_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            54960
_diffrn_reflns_av_R_equivalents  0.1438
_diffrn_reflns_av_sigmaI/netI    0.1435
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         28.33
_reflns_number_total             9581
_reflns_number_gt                3769
_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)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9581
_refine_ls_number_parameters     361
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.003
_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 0.21407(3) 0.27646(3) 0.446162(14) 0.03889(15) Uani 1 1 d . . .
C19 C 0.1723(3) 0.2206(3) 0.53210(14) 0.0465(11) Uani 1 1 d . . .
O2 O 0.2473(2) 0.2216(2) 0.53486(10) 0.0643(9) Uani 1 1 d . . .
O1 O 0.13504(17) 0.23981(18) 0.49408(9) 0.0543(8) Uani 1 1 d . . .
N3 N 0.3483(2) 0.4580(2) 0.51030(12) 0.0492(9) Uani 1 1 d . . .
N2 N 0.26847(19) 0.3794(2) 0.46819(12) 0.0419(9) Uani 1 1 d . . .
C7 C 0.0200(2) 0.1423(3) 0.73851(13) 0.0408(11) Uani 1 1 d . . .
C13 C 0.0345(3) 0.1545(3) 0.65316(13) 0.0437(11) Uani 1 1 d . . .
C16 C 0.1227(3) 0.1997(2) 0.57373(13) 0.0405(10) Uani 1 1 d . . .
N1 N -0.0101(2) 0.1314(2) 0.69219(11) 0.0522(10) Uani 1 1 d . . .
C10 C 0.0793(2) 0.1616(3) 0.82926(13) 0.0432(11) Uani 1 1 d . . .
C11 C 0.0894(3) 0.2230(3) 0.79619(13) 0.0525(12) Uani 1 1 d . . .
H11 H 0.1166 0.2710 0.8040 0.063 Uiso 1 1 calc R . .
C8 C 0.0080(3) 0.0813(3) 0.77177(14) 0.0522(12) Uani 1 1 d . . .
H8 H -0.0198 0.0338 0.7638 0.063 Uiso 1 1 calc R . .
C14 C -0.0045(3) 0.1786(3) 0.61176(13) 0.0494(11) Uani 1 1 d . . .
H14 H -0.0603 0.1800 0.6105 0.059 Uiso 1 1 calc R . .
C12 C 0.0586(3) 0.2129(3) 0.75084(14) 0.0560(13) Uani 1 1 d . . .
H12 H 0.0645 0.2549 0.7290 0.067 Uiso 1 1 calc R . .
C20 C 0.3278(3) 0.3806(3) 0.49979(14) 0.0469(11) Uani 1 1 d . . .
H20 H 0.3515 0.3340 0.5127 0.056 Uiso 1 1 calc R . .
C15 C 0.0407(3) 0.2003(2) 0.57278(14) 0.0437(11) Uani 1 1 d . . .
H15 H 0.0145 0.2155 0.5454 0.052 Uiso 1 1 calc R . .
C21 C 0.2518(3) 0.4604(3) 0.45901(16) 0.0547(12) Uani 1 1 d . . .
H21 H 0.2124 0.4794 0.4387 0.066 Uiso 1 1 calc R . .
C18 C 0.1169(3) 0.1534(3) 0.65370(13) 0.0527(12) Uani 1 1 d . . .
H18 H 0.1435 0.1373 0.6808 0.063 Uiso 1 1 calc R . .
C4 C -0.0851(3) 0.0885(3) 0.68635(15) 0.0584(13) Uani 1 1 d U . .
C9 C 0.0369(3) 0.0909(3) 0.81664(14) 0.0479(12) Uani 1 1 d . . .
H9 H 0.0280 0.0499 0.8387 0.057 Uiso 1 1 calc R . .
C22 C 0.3011(3) 0.5074(3) 0.4839(2) 0.0745(16) Uani 1 1 d . . .
H22 H 0.3029 0.5646 0.4833 0.089 Uiso 1 1 calc R . .
C17 C 0.1610(3) 0.1758(3) 0.61488(13) 0.0519(12) Uani 1 1 d . . .
H17 H 0.2168 0.1749 0.6162 0.062 Uiso 1 1 calc R . .
C23 C 0.4111(3) 0.4835(3) 0.54296(16) 0.0637(14) Uani 1 1 d . . .
H23A H 0.4225 0.4386 0.5643 0.076 Uiso 1 1 calc R . .
H23B H 0.3919 0.5296 0.5613 0.076 Uiso 1 1 calc R . .
C1 C -0.2295(5) 0.0100(5) 0.6747(2) 0.115(2) Uani 1 1 d U . .
H1 H -0.2786 -0.0161 0.6707 0.138 Uiso 1 1 calc R . .
C2 C -0.2241(4) 0.0780(5) 0.7032(2) 0.113(2) Uani 1 1 d U . .
H2 H -0.2694 0.0974 0.7187 0.135 Uiso 1 1 calc R . .
C5 C -0.0914(4) 0.0228(4) 0.65877(18) 0.0875(17) Uani 1 1 d U . .
H5 H -0.0464 0.0037 0.6430 0.105 Uiso 1 1 calc R . .
C3 C -0.1509(3) 0.1178(4) 0.70897(19) 0.0835(16) Uani 1 1 d U . .
H3 H -0.1470 0.1640 0.7281 0.100 Uiso 1 1 calc R . .
C6 C -0.1654(4) -0.0183(5) 0.6532(2) 0.108(2) Uani 1 1 d U . .
H6 H -0.1689 -0.0648 0.6344 0.129 Uiso 1 1 calc R . .
N4 N 0.30420(19) 0.1968(2) 0.42983(11) 0.0408(9) Uani 1 1 d . . .
O3 O 0.16223(18) 0.2736(2) 0.38442(9) 0.0595(8) Uani 1 1 d . . .
O4 O 0.0966(2) 0.1171(2) 0.90725(11) 0.0848(12) Uani 1 1 d . . .
C24 C 0.3580(3) 0.1625(3) 0.45593(15) 0.0537(12) Uani 1 1 d . . .
H24 H 0.3585 0.1673 0.4883 0.064 Uiso 1 1 calc R . .
C26 C 0.1161(3) 0.1676(3) 0.87733(14) 0.0489(11) Uani 1 1 d . . .
C25 C 0.3257(3) 0.1748(3) 0.38542(15) 0.0556(12) Uani 1 1 d . . .
H25 H 0.2979 0.1893 0.3584 0.067 Uiso 1 1 calc R . .
N5 N 0.4124(2) 0.1198(2) 0.43236(12) 0.0485(9) Uani 1 1 d . . .
C30 C 0.4815(3) 0.0773(3) 0.45074(19) 0.0738(16) Uani 1 1 d . . .
H30A H 0.5209 0.1176 0.4606 0.089 Uiso 1 1 calc R . .
H30B H 0.5053 0.0446 0.4260 0.089 Uiso 1 1 calc R . .
C31 C 0.4628(3) 0.0226(3) 0.49076(16) 0.0545(12) Uani 1 1 d . . .
H31A H 0.4231 -0.0175 0.4811 0.065 Uiso 1 1 calc R . .
H31B H 0.4398 0.0552 0.5158 0.065 Uiso 1 1 calc R . .
C29 C 0.3926(3) 0.1290(3) 0.38650(16) 0.0641(14) Uani 1 1 d . . .
H29 H 0.4201 0.1077 0.3609 0.077 Uiso 1 1 calc R . .
C28 C 0.4861(4) 0.5076(6) 0.5188(2) 0.146(3) Uani 1 1 d U . .
H28 H 0.5185 0.5420 0.5367 0.175 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 O3 1.966(3) . ?
Zn1 O1 1.992(3) . ?
Zn1 N2 2.005(3) . ?
Zn1 N4 2.037(3) . ?
C19 O2 1.252(5) . ?
C19 O1 1.290(5) . ?
C19 C16 1.489(5) . ?
N3 C20 1.339(5) . ?
N3 C22 1.354(6) . ?
N3 C23 1.463(5) . ?
N2 C20 1.340(5) . ?
N2 C21 1.372(5) . ?
C7 C12 1.363(6) . ?
C7 C8 1.388(5) . ?
C7 N1 1.428(4) . ?
C13 C18 1.374(6) . ?
C13 N1 1.393(5) . ?
C13 C14 1.407(5) . ?
C16 C15 1.368(6) . ?
C16 C17 1.394(5) . ?
N1 C4 1.440(6) . ?
C10 C11 1.385(5) . ?
C10 C9 1.397(6) . ?
C10 C26 1.508(5) . ?
C11 C12 1.404(5) . ?
C8 C9 1.379(5) . ?
C14 C15 1.391(5) . ?
C21 C22 1.330(6) . ?
C18 C17 1.380(5) . ?
C4 C5 1.332(7) . ?
C4 C3 1.360(7) . ?
C23 C28 1.479(7) . ?
C1 C6 1.316(9) . ?
C1 C2 1.377(9) . ?
C2 C3 1.390(8) . ?
C5 C6 1.411(8) . ?
N4 C24 1.294(5) . ?
N4 C25 1.367(5) . ?
O3 C26 1.244(5) 7_565 ?
O4 C26 1.229(5) . ?
C24 N5 1.325(5) . ?
C26 O3 1.244(5) 7_566 ?
C25 C29 1.342(6) . ?
N5 C29 1.360(5) . ?
N5 C30 1.443(5) . ?
C30 C31 1.482(6) . ?
C31 C31 1.534(8) 5_656 ?
C28 C28 1.199(11) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 108.67(13) . . ?
O3 Zn1 N2 120.02(14) . . ?
O1 Zn1 N2 109.43(13) . . ?
O3 Zn1 N4 95.93(14) . . ?
O1 Zn1 N4 117.08(13) . . ?
N2 Zn1 N4 105.60(14) . . ?
O2 C19 O1 122.0(4) . . ?
O2 C19 C16 120.4(4) . . ?
O1 C19 C16 117.5(4) . . ?
C19 O1 Zn1 109.5(3) . . ?
C20 N3 C22 106.5(4) . . ?
C20 N3 C23 126.4(4) . . ?
C22 N3 C23 127.1(4) . . ?
C20 N2 C21 105.4(4) . . ?
C20 N2 Zn1 123.9(3) . . ?
C21 N2 Zn1 130.5(3) . . ?
C12 C7 C8 119.5(4) . . ?
C12 C7 N1 120.7(4) . . ?
C8 C7 N1 119.8(4) . . ?
C18 C13 N1 121.4(4) . . ?
C18 C13 C14 118.4(4) . . ?
N1 C13 C14 120.1(4) . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 C19 122.5(4) . . ?
C17 C16 C19 119.0(4) . . ?
C13 N1 C7 121.5(3) . . ?
C13 N1 C4 120.1(3) . . ?
C7 N1 C4 118.2(3) . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 C26 121.8(4) . . ?
C9 C10 C26 119.6(4) . . ?
C10 C11 C12 120.1(4) . . ?
C9 C8 C7 120.4(4) . . ?
C15 C14 C13 119.6(4) . . ?
C7 C12 C11 120.6(4) . . ?
N2 C20 N3 110.7(4) . . ?
C16 C15 C14 121.6(4) . . ?
C22 C21 N2 108.9(4) . . ?
C13 C18 C17 121.4(4) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 N1 121.7(5) . . ?
C3 C4 N1 118.4(5) . . ?
C8 C9 C10 120.7(4) . . ?
C21 C22 N3 108.5(4) . . ?
C18 C17 C16 120.5(4) . . ?
N3 C23 C28 112.4(4) . . ?
C6 C1 C2 120.3(7) . . ?
C1 C2 C3 120.1(7) . . ?
C4 C5 C6 121.1(6) . . ?
C4 C3 C2 119.2(6) . . ?
C1 C6 C5 119.4(7) . . ?
C24 N4 C25 104.0(4) . . ?
C24 N4 Zn1 130.8(3) . . ?
C25 N4 Zn1 124.9(3) . . ?
C26 O3 Zn1 113.6(3) 7_565 . ?
N4 C24 N5 114.0(4) . . ?
O4 C26 O3 124.3(4) . 7_566 ?
O4 C26 C10 119.0(4) . . ?
O3 C26 C10 116.7(4) 7_566 . ?
C29 C25 N4 110.0(4) . . ?
C24 N5 C29 105.5(4) . . ?
C24 N5 C30 127.7(4) . . ?
C29 N5 C30 126.6(4) . . ?
N5 C30 C31 113.7(4) . . ?
C30 C31 C31 112.6(5) . 5_656 ?
C25 C29 N5 106.5(4) . . ?
C28 C28 C23 133.7(8) 5_666 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.072

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.156 -0.072 0.250 1573 630 ' '
2 0.332 0.050 0.750 1573 627 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_227
_database_code_depnum_ccdc_archive 'CCDC 1058551'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-06-02 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 H36 N7 O6 Zn'
_chemical_formula_weight         824.17

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)/c  '

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

_cell_length_a                   14.7273(16)
_cell_length_b                   34.677(4)
_cell_length_c                   8.2504(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.498(2)
_cell_angle_gamma                90.00
_cell_volume                     4079.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            25244
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8013
_reflns_number_gt                5027
_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)+(0.1338P)²+19.1894P] 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         8013
_refine_ls_number_parameters     473
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_ref         0.3250
_refine_ls_wR_factor_gt          0.2970
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.013
_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
Zn1 Zn 0.31879(5) 0.15077(2) 1.12175(12) 0.0381(3) Uani 1 1 d . . 1
O3 O 0.2227(3) 0.11728(16) 0.9833(7) 0.0476(14) Uani 1 1 d . . 1
O4 O 0.1555(4) 0.16966(19) 0.8599(8) 0.0580(16) Uani 1 1 d . . 1
N3 N 0.4949(4) 0.22081(19) 0.9293(8) 0.0420(15) Uani 1 1 d . . 1
N1 N -0.1799(4) 0.0496(2) 0.6078(11) 0.062(2) Uani 1 1 d . . 1
N2 N 0.3837(4) 0.1888(2) 1.0054(9) 0.0452(16) Uani 1 1 d . . 1
N4 N 1.1299(5) 0.3003(2) 0.8583(9) 0.057(2) Uani 1 1 d . . 1
C24 C 0.5853(5) 0.2307(2) 0.9079(10) 0.0431(19) Uani 1 1 d . . 1
N5 N 1.2478(4) 0.3231(2) 0.7757(9) 0.0512(18) Uani 1 1 d . . 1
C13 C -0.1810(5) 0.0081(2) 0.6158(12) 0.053(2) Uani 1 1 d . . 1
C29 C 0.7616(5) 0.2507(2) 0.8701(10) 0.0431(19) Uani 1 1 d . . 1
C20 C 0.1559(5) 0.1340(3) 0.8860(10) 0.0432(19) Uani 1 1 d . . 1
C30 C 0.8569(5) 0.2626(3) 0.8570(10) 0.048(2) Uani 1 1 d . . 1
C18 C 0.0701(5) 0.1113(2) 0.8051(11) 0.046(2) Uani 1 1 d . . 1
C23 C 0.4722(5) 0.1892(2) 1.0017(11) 0.0429(19) Uani 1 1 d . . 1
H23 H 0.5144 0.1696 1.0449 0.051 Uiso 1 1 calc R . 1
C19 C 0.0601(5) 0.0735(3) 0.8562(12) 0.058(2) Uani 1 1 d . . 1
H19 H 0.1088 0.0618 0.9349 0.070 Uiso 1 1 calc R . 1
C15 C -0.0210(5) 0.0534(3) 0.7910(13) 0.061(3) Uani 1 1 d . . 1
H15 H -0.0266 0.0282 0.8263 0.073 Uiso 1 1 calc R . 1
C37 C 1.1996(6) 0.3065(3) 0.9991(12) 0.064(3) Uani 1 1 d . . 1
H37 H 1.1970 0.3017 1.1087 0.077 Uiso 1 1 calc R . 1
C17 C -0.0024(6) 0.1270(3) 0.6858(12) 0.057(2) Uani 1 1 d . . 1
H17 H 0.0031 0.1522 0.6505 0.069 Uiso 1 1 calc R . 1
C28 C 0.7373(6) 0.2128(3) 0.8725(15) 0.071(3) Uani 1 1 d . . 1
H28 H 0.7800 0.1937 0.8627 0.085 Uiso 1 1 calc R . 1
C36 C 1.1591(6) 0.3118(3) 0.7243(12) 0.060(3) Uani 1 1 d . . 1
H36 H 1.1233 0.3119 0.6141 0.072 Uiso 1 1 calc R . 1
C26 C 0.6981(6) 0.2781(3) 0.8858(14) 0.070(3) Uani 1 1 d . . 1
H26 H 0.7140 0.3040 0.8821 0.084 Uiso 1 1 calc R . 1
C12 C -0.2415(7) -0.0100(3) 0.6959(15) 0.078(3) Uani 1 1 d . . 1
H12 H -0.2813 0.0045 0.7432 0.094 Uiso 1 1 calc R . 1
C14 C -0.0947(5) 0.0698(2) 0.6737(12) 0.052(2) Uani 1 1 d . . 1
C35 C 1.0359(5) 0.2864(3) 0.8523(11) 0.056(2) Uani 1 1 d . . 1
C27 C 0.6476(7) 0.2024(3) 0.8899(14) 0.069(3) Uani 1 1 d . . 1
H27 H 0.6306 0.1765 0.8892 0.083 Uiso 1 1 calc R . 1
C10 C -0.1252(10) -0.0530(4) 0.5561(18) 0.096(4) Uani 1 1 d . . 1
H10 H -0.0842 -0.0679 0.5130 0.115 Uiso 1 1 calc R . 1
C16 C -0.0820(6) 0.1069(3) 0.6176(14) 0.067(3) Uani 1 1 d . . 1
H16 H -0.1284 0.1179 0.5327 0.080 Uiso 1 1 calc R . 1
C25 C 0.6105(6) 0.2685(3) 0.9072(13) 0.062(3) Uani 1 1 d . . 1
H25 H 0.5691 0.2878 0.9210 0.074 Uiso 1 1 calc R . 1
C11 C -0.1234(7) -0.0129(3) 0.5435(14) 0.069(3) Uani 1 1 d . . 1
H11 H -0.0838 -0.0008 0.4873 0.082 Uiso 1 1 calc R . 1
C33 C 0.9631(7) 0.3125(4) 0.814(2) 0.101(5) Uani 1 1 d . . 1
H33 H 0.9728 0.3378 0.7850 0.121 Uiso 1 1 calc R . 1
C38 C 1.2727(6) 0.3209(3) 0.9494(11) 0.056(2) Uani 1 1 d . . 1
H38 H 1.3301 0.3281 1.0191 0.067 Uiso 1 1 calc R . 1
C21 C 0.3460(5) 0.2228(3) 0.9285(12) 0.055(2) Uani 1 1 d . . 1
H21 H 0.2839 0.2306 0.9113 0.066 Uiso 1 1 calc R . 1
C32 C 0.9274(7) 0.2369(4) 0.870(2) 0.125(7) Uani 1 1 d . . 1
H32 H 0.9160 0.2108 0.8812 0.150 Uiso 1 1 calc R . 1
C22 C 0.4133(6) 0.2424(3) 0.8834(13) 0.062(3) Uani 1 1 d . . 1
H22 H 0.4067 0.2663 0.8306 0.074 Uiso 1 1 calc R . 1
C34 C 1.0165(7) 0.2490(4) 0.866(2) 0.127(7) Uani 1 1 d . . 1
H34 H 1.0637 0.2308 0.8722 0.152 Uiso 1 1 calc R . 1
C31 C 0.8747(6) 0.2997(3) 0.8206(18) 0.090(4) Uani 1 1 d . . 1
H31 H 0.8254 0.3173 0.7991 0.108 Uiso 1 1 calc R . 1
C9 C -0.2423(9) -0.0493(4) 0.7052(19) 0.102(5) Uani 1 1 d . . 1
H9 H -0.2810 -0.0617 0.7623 0.123 Uiso 1 1 calc R . 1
C8 C -0.1859(10) -0.0703(4) 0.630(2) 0.104(5) Uani 1 1 d . . 1
H8 H -0.1895 -0.0971 0.6299 0.125 Uiso 1 1 calc R . 1
C2 C -0.3707(5) 0.1214(3) 0.5492(12) 0.057(2) Uani 1 1 d . . 1
H2 H -0.3841 0.1442 0.5982 0.069 Uiso 1 1 calc R . 1
C3 C -0.2658(5) 0.0685(2) 0.5452(12) 0.052(2) Uani 1 1 d . . 1
C4 C -0.3310(6) 0.0537(3) 0.4134(11) 0.055(2) Uani 1 1 d . . 1
H4 H -0.3184 0.0305 0.3671 0.065 Uiso 1 1 calc R . 1
C1 C -0.2865(6) 0.1025(3) 0.6161(12) 0.062(3) Uani 1 1 d . . 1
H1 H -0.2439 0.1127 0.7089 0.075 Uiso 1 1 calc R . 1
C7 C -0.5243(5) 0.1287(2) 0.3362(12) 0.049(2) Uani 1 1 d . . 1
C5 C -0.4158(5) 0.0720(2) 0.3453(11) 0.050(2) Uani 1 1 d . . 1
H5 H -0.4593 0.0608 0.2564 0.060 Uiso 1 1 calc R . 1
C6 C -0.4353(5) 0.1067(2) 0.4095(10) 0.0426(18) Uani 1 1 d . . 1
O1 O -0.5359(4) 0.16106(18) 0.3932(9) 0.0622(17) Uani 1 1 d . . 1
O2 O -0.5828(3) 0.11303(16) 0.2141(8) 0.0509(15) Uani 1 1 d . . 1
N6 N -0.4247(10) -0.0580(4) 0.2082(17) 0.125(4) Uiso 1 1 d . A 1
C44 C -0.3595(14) -0.0458(7) 0.125(3) 0.150(7) Uiso 1 1 d . A 1
O5 O -0.3669(14) -0.0101(6) 0.075(3) 0.247(8) Uiso 1 1 d . A 1
C43 C -0.4869(13) -0.0360(6) 0.274(2) 0.160(7) Uiso 1 1 d . A 1
H43A H -0.5245 -0.0528 0.3228 0.240 Uiso 1 1 calc R A 1
H43B H -0.5268 -0.0212 0.1859 0.240 Uiso 1 1 calc R A 1
H43C H -0.4519 -0.0188 0.3581 0.240 Uiso 1 1 calc R A 1
C42 C -0.4090(16) -0.0961(7) 0.254(3) 0.195(9) Uiso 1 1 d . A 1
H42A H -0.4551 -0.1045 0.3109 0.292 Uiso 1 1 calc R A 1
H42B H -0.3475 -0.0988 0.3278 0.292 Uiso 1 1 calc R A 1
H42C H -0.4135 -0.1117 0.1562 0.292 Uiso 1 1 calc R A 1
N7 N -0.1858(14) 0.0778(7) 1.094(2) 0.189(8) Uiso 1 1 d . B 1
C41 C -0.290(2) 0.0815(11) 1.040(5) 0.285(17) Uiso 1 1 d D B 1
C40 C -0.1625(16) 0.0391(8) 1.120(3) 0.221(12) Uiso 1 1 d D B 1
H40A H -0.0955 0.0364 1.1508 0.332 Uiso 1 1 calc R B 1
H40B H -0.1878 0.0250 1.0183 0.332 Uiso 1 1 calc R B 1
H40C H -0.1880 0.0291 1.2074 0.332 Uiso 1 1 calc R B 1
C39 C -0.117(2) 0.1101(10) 1.092(4) 0.265(15) Uiso 1 1 d . B 1
O6 O -0.293(2) 0.1172(11) 1.068(4) 0.397(17) Uiso 1 1 d . B 1


_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 O2 1.960(6) 1_656 ?
Zn1 O3 1.961(5) . ?
Zn1 N2 2.007(6) . ?
Zn1 N5 2.048(7) 4_466 ?
O3 C20 1.247(9) . ?
O4 C20 1.253(10) . ?
N3 C23 1.331(10) . ?
N3 C22 1.386(10) . ?
N3 C24 1.429(8) . ?
N1 C3 1.404(10) . ?
N1 C14 1.422(9) . ?
N1 C13 1.439(11) . ?
N2 C23 1.312(9) . ?
N2 C21 1.388(10) . ?
N4 C36 1.344(11) . ?
N4 C37 1.361(11) . ?
N4 C35 1.455(9) . ?
C24 C25 1.363(12) . ?
C24 C27 1.377(12) . ?
N5 C36 1.327(10) . ?
N5 C38 1.390(11) . ?
N5 Zn1 2.048(7) 4_665 ?
C13 C11 1.363(13) . ?
C13 C12 1.387(13) . ?
C29 C26 1.363(12) . ?
C29 C28 1.363(12) . ?
C29 C30 1.494(10) . ?
C20 C18 1.496(10) . ?
C30 C32 1.352(13) . ?
C30 C31 1.360(13) . ?
C18 C17 1.370(11) . ?
C18 C19 1.398(11) . ?
C23 H23 0.9300 . ?
C19 C15 1.372(11) . ?
C19 H19 0.9300 . ?
C15 C14 1.383(11) . ?
C15 H15 0.9300 . ?
C37 C38 1.340(12) . ?
C37 H37 0.9300 . ?
C17 C16 1.360(12) . ?
C17 H17 0.9300 . ?
C28 C27 1.411(12) . ?
C28 H28 0.9300 . ?
C36 H36 0.9300 . ?
C26 C25 1.385(11) . ?
C26 H26 0.9300 . ?
C12 C9 1.366(17) . ?
C12 H12 0.9300 . ?
C14 C16 1.394(12) . ?
C35 C34 1.337(15) . ?
C35 C33 1.377(14) . ?
C27 H27 0.9300 . ?
C10 C8 1.343(18) . ?
C10 C11 1.397(15) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C11 H11 0.9300 . ?
C33 C31 1.389(12) . ?
C33 H33 0.9300 . ?
C38 H38 0.9300 . ?
C21 C22 1.328(11) . ?
C21 H21 0.9300 . ?
C32 C34 1.386(13) . ?
C32 H32 0.9300 . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C31 H31 0.9300 . ?
C9 C8 1.365(19) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C2 C1 1.390(11) . ?
C2 C6 1.395(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(11) . ?
C3 C1 1.382(12) . ?
C4 C5 1.388(11) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C7 O1 1.246(10) . ?
C7 O2 1.272(10) . ?
C7 C6 1.506(10) . ?
C5 C6 1.373(11) . ?
C5 H5 0.9300 . ?
O2 Zn1 1.960(6) 1_454 ?
N6 C44 1.38(2) . ?
N6 C42 1.38(2) . ?
N6 C43 1.40(2) . ?
C44 O5 1.30(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N7 C40 1.39(3) . ?
N7 C41 1.49(3) . ?
N7 C39 1.52(3) . ?
C41 O6 1.26(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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 Zn1 O3 100.7(2) 1_656 . ?
O2 Zn1 N2 103.3(2) 1_656 . ?
O3 Zn1 N2 118.1(3) . . ?
O2 Zn1 N5 119.8(3) 1_656 4_466 ?
O3 Zn1 N5 102.6(2) . 4_466 ?
N2 Zn1 N5 112.6(3) . 4_466 ?
C20 O3 Zn1 115.9(5) . . ?
C23 N3 C22 105.6(6) . . ?
C23 N3 C24 126.9(7) . . ?
C22 N3 C24 127.5(7) . . ?
C3 N1 C14 122.5(7) . . ?
C3 N1 C13 117.7(6) . . ?
C14 N1 C13 119.6(6) . . ?
C23 N2 C21 105.4(6) . . ?
C23 N2 Zn1 127.8(6) . . ?
C21 N2 Zn1 126.4(5) . . ?
C36 N4 C37 109.0(7) . . ?
C36 N4 C35 124.7(7) . . ?
C37 N4 C35 126.1(7) . . ?
C25 C24 C27 119.8(7) . . ?
C25 C24 N3 119.7(7) . . ?
C27 C24 N3 120.6(7) . . ?
C36 N5 C38 107.3(7) . . ?
C36 N5 Zn1 123.1(6) . 4_665 ?
C38 N5 Zn1 128.4(5) . 4_665 ?
C11 C13 C12 120.6(9) . . ?
C11 C13 N1 119.9(8) . . ?
C12 C13 N1 119.5(9) . . ?
C26 C29 C28 118.8(7) . . ?
C26 C29 C30 119.6(8) . . ?
C28 C29 C30 121.6(8) . . ?
O3 C20 O4 122.6(7) . . ?
O3 C20 C18 118.9(8) . . ?
O4 C20 C18 118.3(7) . . ?
C32 C30 C31 117.0(8) . . ?
C32 C30 C29 121.9(8) . . ?
C31 C30 C29 121.0(8) . . ?
C17 C18 C19 117.9(7) . . ?
C17 C18 C20 122.0(7) . . ?
C19 C18 C20 120.0(7) . . ?
N2 C23 N3 112.5(7) . . ?
N2 C23 H23 123.8 . . ?
N3 C23 H23 123.8 . . ?
C15 C19 C18 120.4(8) . . ?
C15 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C15 C14 121.2(8) . . ?
C19 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C38 C37 N4 106.9(8) . . ?
C38 C37 H37 126.6 . . ?
N4 C37 H37 126.6 . . ?
C16 C17 C18 122.0(8) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N5 C36 N4 108.5(8) . . ?
N5 C36 H36 125.8 . . ?
N4 C36 H36 125.8 . . ?
C29 C26 C25 121.9(9) . . ?
C29 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C9 C12 C13 119.8(12) . . ?
C9 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C15 C14 C16 117.8(7) . . ?
C15 C14 N1 121.7(8) . . ?
C16 C14 N1 120.5(7) . . ?
C34 C35 C33 119.1(8) . . ?
C34 C35 N4 122.6(9) . . ?
C33 C35 N4 118.0(9) . . ?
C24 C27 C28 119.6(8) . . ?
C24 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C8 C10 C11 120.5(12) . . ?
C8 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C17 C16 C14 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C14 C16 H16 119.7 . . ?
C24 C25 C26 119.6(9) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C13 C11 C10 118.3(11) . . ?
C13 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C35 C33 C31 117.7(10) . . ?
C35 C33 H33 121.2 . . ?
C31 C33 H33 121.2 . . ?
C37 C38 N5 108.1(7) . . ?
C37 C38 H38 125.9 . . ?
N5 C38 H38 125.9 . . ?
C22 C21 N2 108.8(7) . . ?
C22 C21 H21 125.6 . . ?
N2 C21 H21 125.6 . . ?
C30 C32 C34 120.8(11) . . ?
C30 C32 H32 119.6 . . ?
C34 C32 H32 119.6 . . ?
C21 C22 N3 107.7(8) . . ?
C21 C22 H22 126.2 . . ?
N3 C22 H22 126.2 . . ?
C35 C34 C32 121.2(11) . . ?
C35 C34 H34 119.4 . . ?
C32 C34 H34 119.4 . . ?
C30 C31 C33 123.0(10) . . ?
C30 C31 H31 118.5 . . ?
C33 C31 H31 118.5 . . ?
C8 C9 C12 119.5(12) . . ?
C8 C9 H9 120.3 . . ?
C12 C9 H9 120.3 . . ?
C10 C8 C9 121.2(12) . . ?
C10 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C1 C2 C6 120.7(8) . . ?
C1 C2 H2 119.6 . . ?
C6 C2 H2 119.6 . . ?
C4 C3 C1 118.3(7) . . ?
C4 C3 N1 120.6(8) . . ?
C1 C3 N1 121.1(8) . . ?
C3 C4 C5 122.4(8) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C3 C1 C2 120.3(8) . . ?
C3 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
O1 C7 O2 123.6(7) . . ?
O1 C7 C6 119.5(8) . . ?
O2 C7 C6 116.8(7) . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C2 118.3(7) . . ?
C5 C6 C7 122.2(7) . . ?
C2 C6 C7 119.4(7) . . ?
C7 O2 Zn1 108.2(5) . 1_454 ?
C44 N6 C42 110.1(17) . . ?
C44 N6 C43 128.9(17) . . ?
C42 N6 C43 119.8(17) . . ?
O5 C44 N6 116(2) . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 N7 C41 109(2) . . ?
C40 N7 C39 125(2) . . ?
C41 N7 C39 125(3) . . ?
O6 C41 N7 96(4) . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 O3 C20 -169.1(6) 1_656 . . . ?
N2 Zn1 O3 C20 -57.6(6) . . . . ?
N5 Zn1 O3 C20 66.8(6) 4_466 . . . ?
O2 Zn1 N2 C23 -3.7(8) 1_656 . . . ?
O3 Zn1 N2 C23 -113.8(7) . . . . ?
N5 Zn1 N2 C23 127.0(7) 4_466 . . . ?
O2 Zn1 N2 C21 -175.4(7) 1_656 . . . ?
O3 Zn1 N2 C21 74.6(8) . . . . ?
N5 Zn1 N2 C21 -44.7(8) 4_466 . . . ?
C23 N3 C24 C25 -149.1(9) . . . . ?
C22 N3 C24 C25 29.0(13) . . . . ?
C23 N3 C24 C27 30.1(13) . . . . ?
C22 N3 C24 C27 -151.8(10) . . . . ?
C3 N1 C13 C11 126.8(10) . . . . ?
C14 N1 C13 C11 -57.8(13) . . . . ?
C3 N1 C13 C12 -52.7(13) . . . . ?
C14 N1 C13 C12 122.8(10) . . . . ?
Zn1 O3 C20 O4 9.6(11) . . . . ?
Zn1 O3 C20 C18 -166.5(6) . . . . ?
C26 C29 C30 C32 168.6(12) . . . . ?
C28 C29 C30 C32 -9.1(16) . . . . ?
C26 C29 C30 C31 -15.8(15) . . . . ?
C28 C29 C30 C31 166.5(11) . . . . ?
O3 C20 C18 C17 -174.0(8) . . . . ?
O4 C20 C18 C17 9.7(13) . . . . ?
O3 C20 C18 C19 9.0(13) . . . . ?
O4 C20 C18 C19 -167.3(9) . . . . ?
C21 N2 C23 N3 0.3(10) . . . . ?
Zn1 N2 C23 N3 -172.8(5) . . . . ?
C22 N3 C23 N2 0.2(10) . . . . ?
C24 N3 C23 N2 178.6(7) . . . . ?
C17 C18 C19 C15 -1.6(15) . . . . ?
C20 C18 C19 C15 175.5(9) . . . . ?
C18 C19 C15 C14 0.1(16) . . . . ?
C36 N4 C37 C38 -1.8(12) . . . . ?
C35 N4 C37 C38 -177.2(9) . . . . ?
C19 C18 C17 C16 -0.1(15) . . . . ?
C20 C18 C17 C16 -177.1(9) . . . . ?
C26 C29 C28 C27 0.4(16) . . . . ?
C30 C29 C28 C27 178.2(9) . . . . ?
C38 N5 C36 N4 -3.9(11) . . . . ?
Zn1 N5 C36 N4 -172.4(6) 4_665 . . . ?
C37 N4 C36 N5 3.7(12) . . . . ?
C35 N4 C36 N5 179.1(9) . . . . ?
C28 C29 C26 C25 1.2(16) . . . . ?
C30 C29 C26 C25 -176.6(9) . . . . ?
C11 C13 C12 C9 1.1(17) . . . . ?
N1 C13 C12 C9 -179.4(10) . . . . ?
C19 C15 C14 C16 3.1(16) . . . . ?
C19 C15 C14 N1 -178.6(9) . . . . ?
C3 N1 C14 C15 153.9(10) . . . . ?
C13 N1 C14 C15 -21.3(15) . . . . ?
C3 N1 C14 C16 -27.9(15) . . . . ?
C13 N1 C14 C16 156.9(10) . . . . ?
C36 N4 C35 C34 104.0(14) . . . . ?
C37 N4 C35 C34 -81.3(16) . . . . ?
C36 N4 C35 C33 -69.1(15) . . . . ?
C37 N4 C35 C33 105.6(13) . . . . ?
C25 C24 C27 C28 0.6(16) . . . . ?
N3 C24 C27 C28 -178.6(9) . . . . ?
C29 C28 C27 C24 -1.3(17) . . . . ?
C18 C17 C16 C14 3.4(17) . . . . ?
C15 C14 C16 C17 -4.8(16) . . . . ?
N1 C14 C16 C17 176.9(9) . . . . ?
C27 C24 C25 C26 1.0(15) . . . . ?
N3 C24 C25 C26 -179.8(9) . . . . ?
C29 C26 C25 C24 -1.9(17) . . . . ?
C12 C13 C11 C10 -1.6(16) . . . . ?
N1 C13 C11 C10 179.0(10) . . . . ?
C8 C10 C11 C13 3.4(19) . . . . ?
C34 C35 C33 C31 11(2) . . . . ?
N4 C35 C33 C31 -175.4(11) . . . . ?
N4 C37 C38 N5 -0.6(12) . . . . ?
C36 N5 C38 C37 2.8(12) . . . . ?
Zn1 N5 C38 C37 170.5(7) 4_665 . . . ?
C23 N2 C21 C22 -0.6(11) . . . . ?
Zn1 N2 C21 C22 172.6(7) . . . . ?
C31 C30 C32 C34 8(2) . . . . ?
C29 C30 C32 C34 -176.7(13) . . . . ?
N2 C21 C22 N3 0.7(12) . . . . ?
C23 N3 C22 C21 -0.6(11) . . . . ?
C24 N3 C22 C21 -179.0(8) . . . . ?
C33 C35 C34 C32 -11(2) . . . . ?
N4 C35 C34 C32 176.0(13) . . . . ?
C30 C32 C34 C35 1(3) . . . . ?
C32 C30 C31 C33 -7(2) . . . . ?
C29 C30 C31 C33 177.2(12) . . . . ?
C35 C33 C31 C30 -2(2) . . . . ?
C13 C12 C9 C8 -2(2) . . . . ?
C11 C10 C8 C9 -5(2) . . . . ?
C12 C9 C8 C10 4(2) . . . . ?
C14 N1 C3 C4 145.5(10) . . . . ?
C13 N1 C3 C4 -39.1(14) . . . . ?
C14 N1 C3 C1 -34.8(14) . . . . ?
C13 N1 C3 C1 140.5(10) . . . . ?
C1 C3 C4 C5 1.9(15) . . . . ?
N1 C3 C4 C5 -178.4(9) . . . . ?
C4 C3 C1 C2 -2.3(15) . . . . ?
N1 C3 C1 C2 178.0(9) . . . . ?
C6 C2 C1 C3 -0.3(15) . . . . ?
C3 C4 C5 C6 1.2(15) . . . . ?
C4 C5 C6 C2 -3.8(13) . . . . ?
C4 C5 C6 C7 177.4(8) . . . . ?
C1 C2 C6 C5 3.4(14) . . . . ?
C1 C2 C6 C7 -177.7(8) . . . . ?
O1 C7 C6 C5 -175.8(8) . . . . ?
O2 C7 C6 C5 2.2(12) . . . . ?
O1 C7 C6 C2 5.3(12) . . . . ?
O2 C7 C6 C2 -176.7(8) . . . . ?
O1 C7 O2 Zn1 6.6(10) . . . 1_454 ?
C6 C7 O2 Zn1 -171.3(5) . . . 1_454 ?
C42 N6 C44 O5 180(2) . . . . ?
C43 N6 C44 O5 -13(3) . . . . ?
C40 N7 C41 O6 164(3) . . . . ?
C39 N7 C41 O6 -26(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.951
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.131
