# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1043716'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-07-08 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 H42 N4 O17 Zn'
_chemical_formula_weight         964.19

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   'P 21/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                   9.7219(6)
_cell_length_b                   31.1721(17)
_cell_length_c                   14.6705(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.112(3)
_cell_angle_gamma                90.00
_cell_volume                     4411.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49230
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7955
_reflns_number_gt                5613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0733P)²+4.0816P] 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         7955
_refine_ls_number_parameters     647
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.128
_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
H13B H 0.399(5) 0.1057(17) 0.186(5) 0.14(3) Uiso 1 1 d D . .
H13A H 0.518(9) 0.071(2) 0.236(3) 0.20(4) Uiso 1 1 d D . .
H17A H 0.436(7) 0.0861(18) 0.690(3) 0.14(3) Uiso 1 1 d D . .
H17B H 0.486(8) 0.095(2) 0.595(3) 0.18(4) Uiso 1 1 d D . .
Zn1 Zn 0.24440(5) -0.009328(13) 0.71194(3) 0.04545(16) Uani 1 1 d . . .
O6 O 0.4592(3) -0.06747(11) 0.5196(2) 0.0731(9) Uani 1 1 d . . .
O5 O 0.3853(3) -0.05064(8) 0.65308(18) 0.0536(7) Uani 1 1 d . . .
O8 O -0.0449(3) 0.08373(9) 0.5983(2) 0.0762(9) Uani 1 1 d . . .
O7 O 0.0708(3) 0.03920(8) 0.6988(2) 0.0582(7) Uani 1 1 d . . .
O1 O 0.4008(3) 0.03813(9) 0.7650(2) 0.0608(8) Uani 1 1 d . . .
O3 O 0.1130(3) -0.06587(7) 0.73238(17) 0.0453(6) Uani 1 1 d . . .
O4 O -0.0116(3) -0.09154(11) 0.8376(2) 0.0739(9) Uani 1 1 d . . .
O2 O 0.4894(3) 0.06930(10) 0.8965(2) 0.0727(9) Uani 1 1 d . . .
N2 N 0.2144(3) 0.00692(9) 0.5775(2) 0.0420(7) Uani 1 1 d . . .
N1 N 0.2455(3) -0.01250(8) 0.8496(2) 0.0370(6) Uani 1 1 d . . .
C7 C 0.0778(4) -0.06790(11) 0.8133(3) 0.0452(9) Uani 1 1 d . . .
C6 C 0.1567(4) -0.03854(11) 0.8840(2) 0.0405(8) Uani 1 1 d . . .
C5 C 0.1417(4) -0.03783(13) 0.9758(3) 0.0552(10) Uani 1 1 d . . .
H5 H 0.0782 -0.0557 0.9993 0.066 Uiso 1 1 calc R . .
C4 C 0.2231(5) -0.00991(15) 1.0326(3) 0.0635(11) Uani 1 1 d . . .
H4 H 0.2162 -0.0093 1.0952 0.076 Uiso 1 1 calc R . .
C3 C 0.3148(4) 0.01710(13) 0.9959(3) 0.0553(10) Uani 1 1 d . . .
H3 H 0.3697 0.0362 1.0331 0.066 Uiso 1 1 calc R . .
C2 C 0.3226(4) 0.01503(11) 0.9028(3) 0.0432(8) Uani 1 1 d . . .
C1 C 0.4124(4) 0.04333(12) 0.8507(3) 0.0513(10) Uani 1 1 d . . .
C8 C 0.3873(4) -0.04636(12) 0.5672(3) 0.0491(9) Uani 1 1 d . . .
C9 C 0.2916(4) -0.01255(11) 0.5212(3) 0.0458(9) Uani 1 1 d . . .
C10 C 0.2801(5) -0.00191(15) 0.4287(3) 0.0620(11) Uani 1 1 d . . .
H10 H 0.3343 -0.0154 0.3893 0.074 Uiso 1 1 calc R . .
C11 C 0.1852(5) 0.02958(15) 0.3970(3) 0.0680(13) Uani 1 1 d . . .
H11 H 0.1753 0.0374 0.3354 0.082 Uiso 1 1 calc R . .
C12 C 0.1059(5) 0.04925(13) 0.4561(3) 0.0611(11) Uani 1 1 d . . .
H12 H 0.0418 0.0702 0.4348 0.073 Uiso 1 1 calc R . .
C13 C 0.1228(4) 0.03744(11) 0.5471(3) 0.0476(9) Uani 1 1 d . . .
C14 C 0.0420(4) 0.05524(12) 0.6200(3) 0.0540(10) Uani 1 1 d . . .
O10 O 0.9734(3) 0.33623(10) 0.0416(2) 0.0700(8) Uani 1 1 d . . .
H10A H 0.9590 0.3613 0.0542 0.105 Uiso 1 1 calc R . .
O9 O 0.6770(3) 0.12733(9) 0.0917(2) 0.0685(8) Uani 1 1 d . . .
H9 H 0.6074 0.1162 0.1077 0.103 Uiso 1 1 calc R . .
C32 C 0.6620(4) 0.17105(13) 0.0907(3) 0.0521(10) Uani 1 1 d . . .
C31 C 0.7724(4) 0.19577(12) 0.0747(3) 0.0499(9) Uani 1 1 d . . .
H31 H 0.8549 0.1826 0.0644 0.060 Uiso 1 1 calc R . .
C30 C 0.7638(4) 0.24115(12) 0.0736(3) 0.0447(8) Uani 1 1 d . . .
C25 C 0.6373(4) 0.26065(12) 0.0902(3) 0.0469(9) Uani 1 1 d . . .
C34 C 0.5244(4) 0.23392(14) 0.1055(3) 0.0560(10) Uani 1 1 d . . .
H34 H 0.4407 0.2464 0.1156 0.067 Uiso 1 1 calc R . .
C33 C 0.5359(4) 0.19036(13) 0.1058(3) 0.0546(10) Uani 1 1 d . . .
H33 H 0.4605 0.1734 0.1159 0.066 Uiso 1 1 calc R . .
C27 C 0.7385(4) 0.33068(13) 0.0776(3) 0.0559(10) Uani 1 1 d . . .
H27 H 0.7315 0.3604 0.0798 0.067 Uiso 1 1 calc R . .
C28 C 0.8633(4) 0.31147(13) 0.0595(3) 0.0524(10) Uani 1 1 d . . .
C29 C 0.8764(4) 0.26780(12) 0.0577(3) 0.0508(9) Uani 1 1 d . . .
H29 H 0.9596 0.2555 0.0461 0.061 Uiso 1 1 calc R . .
C26 C 0.6287(4) 0.30599(13) 0.0919(3) 0.0569(10) Uani 1 1 d . . .
H26 H 0.5463 0.3190 0.1030 0.068 Uiso 1 1 calc R . .
O12 O 0.0473(4) 0.42542(9) 0.3613(2) 0.0717(9) Uani 1 1 d . . .
H12A H 0.0382 0.4317 0.3066 0.108 Uiso 1 1 calc R . .
O11 O 0.2107(4) 0.21664(9) 0.1879(2) 0.0671(8) Uani 1 1 d . . .
H11A H 0.2275 0.1921 0.2064 0.101 Uiso 1 1 calc R . .
C35 C 0.1714(4) 0.29878(12) 0.4077(2) 0.0431(8) Uani 1 1 d . . .
C36 C 0.1552(4) 0.32765(14) 0.4796(3) 0.0578(10) Uani 1 1 d . . .
H36 H 0.1715 0.3181 0.5400 0.069 Uiso 1 1 calc R . .
C37 C 0.1166(5) 0.36879(14) 0.4630(3) 0.0615(11) Uani 1 1 d . . .
H37 H 0.1063 0.3871 0.5118 0.074 Uiso 1 1 calc R . .
C38 C 0.0920(4) 0.38407(12) 0.3721(3) 0.0514(9) Uani 1 1 d . . .
C39 C 0.1083(4) 0.35732(12) 0.2997(3) 0.0471(9) Uani 1 1 d . . .
H39 H 0.0932 0.3677 0.2399 0.057 Uiso 1 1 calc R . .
C40 C 0.1483(3) 0.31384(11) 0.3160(2) 0.0405(8) Uani 1 1 d . . .
C41 C 0.1640(4) 0.28506(12) 0.2431(3) 0.0456(9) Uani 1 1 d . . .
H41 H 0.1502 0.2947 0.1826 0.055 Uiso 1 1 calc R . .
C42 C 0.1995(4) 0.24321(12) 0.2616(3) 0.0462(9) Uani 1 1 d . . .
C43 C 0.2231(4) 0.22820(12) 0.3519(3) 0.0479(9) Uani 1 1 d . . .
H43 H 0.2480 0.1997 0.3635 0.058 Uiso 1 1 calc R . .
C44 C 0.2094(4) 0.25548(12) 0.4230(3) 0.0481(9) Uani 1 1 d . . .
H44 H 0.2256 0.2453 0.4829 0.058 Uiso 1 1 calc R . .
N4 N 0.8073(4) 0.14658(10) 0.3122(2) 0.0554(9) Uani 1 1 d D . .
N3 N 0.6064(3) 0.35988(10) 0.3555(2) 0.0520(8) Uani 1 1 d . . .
C19 C 0.5148(4) 0.32896(14) 0.3572(4) 0.0729(14) Uani 1 1 d . . .
H19 H 0.4239 0.3357 0.3651 0.087 Uiso 1 1 calc R . .
C18 C 0.5508(4) 0.28716(14) 0.3475(4) 0.0701(13) Uani 1 1 d . . .
H18 H 0.4839 0.2659 0.3477 0.084 Uiso 1 1 calc R . .
C17 C 0.6849(3) 0.27601(11) 0.3374(2) 0.0402(8) Uani 1 1 d . . .
C16 C 0.7785(4) 0.30936(12) 0.3377(4) 0.0666(13) Uani 1 1 d . . .
H16 H 0.8708 0.3036 0.3317 0.080 Uiso 1 1 calc R . .
C15 C 0.7360(5) 0.35068(13) 0.3469(4) 0.0746(14) Uani 1 1 d . . .
H15 H 0.8001 0.3728 0.3470 0.089 Uiso 1 1 calc R . .
C20 C 0.7282(4) 0.23046(11) 0.3294(2) 0.0413(8) Uani 1 1 d . . .
C24 C 0.6421(4) 0.19661(12) 0.3475(3) 0.0564(10) Uani 1 1 d . . .
H24 H 0.5557 0.2022 0.3660 0.068 Uiso 1 1 calc R . .
C23 C 0.6843(5) 0.15527(13) 0.3382(3) 0.0605(11) Uani 1 1 d . . .
H23 H 0.6261 0.1329 0.3503 0.073 Uiso 1 1 calc R . .
C22 C 0.8922(5) 0.17791(13) 0.2940(3) 0.0645(12) Uani 1 1 d . . .
H22 H 0.9779 0.1713 0.2755 0.077 Uiso 1 1 calc R . .
C21 C 0.8546(4) 0.21985(13) 0.3024(3) 0.0578(11) Uani 1 1 d . . .
H21 H 0.9151 0.2415 0.2897 0.069 Uiso 1 1 calc R . .
O13 O 0.4759(4) 0.08397(11) 0.1733(2) 0.0716(8) Uani 1 1 d D . .
O14 O 0.2484(3) 0.13263(10) 0.2247(2) 0.0623(8) Uani 1 1 d D . .
O15 O 0.3685(4) 0.12809(12) 0.3964(2) 0.0799(10) Uani 1 1 d D . .
O18 O 0.2700(4) 0.16131(14) 0.5477(3) 0.0879(11) Uani 1 1 d D . .
O17 O 0.4469(5) 0.10122(12) 0.6427(3) 0.0991(13) Uani 1 1 d D . .
H4N H 0.835(5) 0.1144(7) 0.303(4) 0.101(17) Uiso 1 1 d D . .
H3N H 0.568(6) 0.3910(19) 0.359(4) 0.109(19) Uiso 1 1 d . . .
H18A H 0.297(4) 0.1408(9) 0.588(2) 0.044(11) Uiso 1 1 d D . .
H18B H 0.1799(19) 0.162(2) 0.549(5) 0.12(2) Uiso 1 1 d D . .
H15A H 0.416(5) 0.1051(12) 0.426(3) 0.094(17) Uiso 1 1 d D . .
H15B H 0.334(5) 0.1391(16) 0.450(2) 0.088(17) Uiso 1 1 d D . .
H14B H 0.272(5) 0.1284(15) 0.2873(15) 0.073(15) Uiso 1 1 d D . .
H14A H 0.165(3) 0.1187(15) 0.213(3) 0.089(17) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.020(3) . ?
Zn1 N2 2.022(3) . ?
Zn1 O5 2.138(3) . ?
Zn1 O1 2.194(3) . ?
Zn1 O3 2.219(2) . ?
Zn1 O7 2.257(3) . ?
O6 C8 1.237(5) . ?
O5 C8 1.269(5) . ?
O8 C14 1.240(5) . ?
O7 C14 1.258(5) . ?
O1 C1 1.259(5) . ?
O3 C7 1.278(4) . ?
O4 C7 1.226(4) . ?
O2 C1 1.242(5) . ?
N2 C9 1.330(5) . ?
N2 C13 1.341(4) . ?
N1 C2 1.328(4) . ?
N1 C6 1.329(4) . ?
C7 C6 1.518(5) . ?
C6 C5 1.373(5) . ?
C5 C4 1.384(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.382(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.380(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.512(5) . ?
C8 C9 1.509(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.388(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.510(6) . ?
O10 C28 1.371(5) . ?
O10 H10A 0.8200 . ?
O9 C32 1.370(5) . ?
O9 H9 0.8200 . ?
C32 C31 1.365(6) . ?
C32 C33 1.408(6) . ?
C31 C30 1.417(5) . ?
C31 H31 0.9300 . ?
C30 C29 1.416(5) . ?
C30 C25 1.420(5) . ?
C25 C26 1.416(6) . ?
C25 C34 1.418(5) . ?
C34 C33 1.363(6) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C27 C26 1.353(6) . ?
C27 C28 1.408(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(6) . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
O12 C38 1.363(5) . ?
O12 H12A 0.8200 . ?
O11 C42 1.376(5) . ?
O11 H11A 0.8200 . ?
C35 C36 1.410(5) . ?
C35 C44 1.410(5) . ?
C35 C40 1.416(5) . ?
C36 C37 1.350(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.408(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(5) . ?
C39 C40 1.422(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.419(5) . ?
C41 C42 1.368(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.398(5) . ?
C43 C44 1.365(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
N4 C22 1.327(5) . ?
N4 C23 1.328(6) . ?
N4 H4N 1.052(15) . ?
N3 C15 1.314(5) . ?
N3 C19 1.315(5) . ?
N3 H3N 1.04(6) . ?
C19 C18 1.361(6) . ?
C19 H19 0.9300 . ?
C18 C17 1.374(5) . ?
C18 H18 0.9300 . ?
C17 C16 1.381(5) . ?
C17 C20 1.490(5) . ?
C16 C15 1.364(6) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20 C21 1.376(5) . ?
C20 C24 1.393(5) . ?
C24 C23 1.365(6) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C22 C21 1.367(5) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
O13 H13B 1.044(11) . ?
O13 H13A 1.045(11) . ?
O14 H14B 0.93(2) . ?
O14 H14A 0.92(2) . ?
O15 H15A 0.93(2) . ?
O15 H15B 0.95(2) . ?
O18 H18A 0.892(15) . ?
O18 H18B 0.878(15) . ?
O17 H17A 0.86(2) . ?
O17 H17B 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 165.77(12) . . ?
N1 Zn1 O5 116.73(10) . . ?
N2 Zn1 O5 77.25(11) . . ?
N1 Zn1 O1 76.15(11) . . ?
N2 Zn1 O1 100.78(11) . . ?
O5 Zn1 O1 95.68(12) . . ?
N1 Zn1 O3 75.99(10) . . ?
N2 Zn1 O3 108.36(10) . . ?
O5 Zn1 O3 89.10(10) . . ?
O1 Zn1 O3 150.81(10) . . ?
N1 Zn1 O7 91.70(11) . . ?
N2 Zn1 O7 74.49(11) . . ?
O5 Zn1 O7 151.48(11) . . ?
O1 Zn1 O7 93.24(11) . . ?
O3 Zn1 O7 96.15(10) . . ?
C8 O5 Zn1 115.3(2) . . ?
C14 O7 Zn1 115.1(3) . . ?
C1 O1 Zn1 114.4(2) . . ?
C7 O3 Zn1 113.0(2) . . ?
C9 N2 C13 121.3(3) . . ?
C9 N2 Zn1 117.9(2) . . ?
C13 N2 Zn1 120.8(3) . . ?
C2 N1 C6 121.2(3) . . ?
C2 N1 Zn1 119.2(2) . . ?
C6 N1 Zn1 119.1(2) . . ?
O4 C7 O3 125.6(4) . . ?
O4 C7 C6 118.7(4) . . ?
O3 C7 C6 115.7(3) . . ?
N1 C6 C5 121.0(3) . . ?
N1 C6 C7 114.0(3) . . ?
C5 C6 C7 125.0(3) . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
N1 C2 C3 121.1(3) . . ?
N1 C2 C1 113.6(3) . . ?
C3 C2 C1 125.4(3) . . ?
O2 C1 O1 126.7(4) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 116.3(3) . . ?
O6 C8 O5 125.7(4) . . ?
O6 C8 C9 118.6(4) . . ?
O5 C8 C9 115.7(3) . . ?
N2 C9 C10 121.0(4) . . ?
N2 C9 C8 113.9(3) . . ?
C10 C9 C8 125.1(4) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N2 C13 C12 120.5(4) . . ?
N2 C13 C14 114.0(3) . . ?
C12 C13 C14 125.4(4) . . ?
O8 C14 O7 126.0(4) . . ?
O8 C14 C13 118.6(4) . . ?
O7 C14 C13 115.4(3) . . ?
C28 O10 H10A 109.5 . . ?
C32 O9 H9 109.5 . . ?
C31 C32 O9 118.6(4) . . ?
C31 C32 C33 120.3(4) . . ?
O9 C32 C33 121.1(4) . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C29 C30 C31 122.8(3) . . ?
C29 C30 C25 118.7(3) . . ?
C31 C30 C25 118.5(3) . . ?
C26 C25 C34 122.4(4) . . ?
C26 C25 C30 119.0(4) . . ?
C34 C25 C30 118.7(4) . . ?
C33 C34 C25 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C25 C34 H34 119.3 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 O10 118.7(4) . . ?
C29 C28 C27 120.7(4) . . ?
O10 C28 C27 120.6(4) . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C38 O12 H12A 109.5 . . ?
C42 O11 H11A 109.5 . . ?
C36 C35 C44 123.0(3) . . ?
C36 C35 C40 118.7(3) . . ?
C44 C35 C40 118.4(3) . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
O12 C38 C39 123.3(4) . . ?
O12 C38 C37 116.4(4) . . ?
C39 C38 C37 120.3(4) . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C41 119.2(3) . . ?
C35 C40 C39 118.9(3) . . ?
C41 C40 C39 121.9(3) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 O11 117.5(3) . . ?
C41 C42 C43 121.0(3) . . ?
O11 C42 C43 121.5(3) . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C35 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C35 C44 H44 119.2 . . ?
C22 N4 C23 120.8(3) . . ?
C22 N4 H4N 120(3) . . ?
C23 N4 H4N 119(3) . . ?
C15 N3 C19 120.1(4) . . ?
C15 N3 H3N 124(3) . . ?
C19 N3 H3N 116(3) . . ?
N3 C19 C18 121.1(4) . . ?
N3 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C17 C16 116.3(3) . . ?
C18 C17 C20 122.1(3) . . ?
C16 C17 C20 121.6(3) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N3 C15 C16 121.4(4) . . ?
N3 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C21 C20 C24 116.9(3) . . ?
C21 C20 C17 121.5(3) . . ?
C24 C20 C17 121.6(3) . . ?
C23 C24 C20 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
N4 C23 C24 120.9(4) . . ?
N4 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
N4 C22 C21 120.4(4) . . ?
N4 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
H13B O13 H13A 108(6) . . ?
H14B O14 H14A 103(4) . . ?
H15A O15 H15B 96(4) . . ?
H18A O18 H18B 103(5) . . ?
H17A O17 H17B 130(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O5 C8 -176.5(2) . . . . ?
N2 Zn1 O5 C8 0.6(3) . . . . ?
O1 Zn1 O5 C8 -99.2(3) . . . . ?
O3 Zn1 O5 C8 109.7(3) . . . . ?
O7 Zn1 O5 C8 8.4(4) . . . . ?
N1 Zn1 O7 C14 172.5(3) . . . . ?
N2 Zn1 O7 C14 -4.0(3) . . . . ?
O5 Zn1 O7 C14 -11.9(4) . . . . ?
O1 Zn1 O7 C14 96.3(3) . . . . ?
O3 Zn1 O7 C14 -111.4(3) . . . . ?
N1 Zn1 O1 C1 -4.1(3) . . . . ?
N2 Zn1 O1 C1 161.6(3) . . . . ?
O5 Zn1 O1 C1 -120.3(3) . . . . ?
O3 Zn1 O1 C1 -21.9(4) . . . . ?
O7 Zn1 O1 C1 86.8(3) . . . . ?
N1 Zn1 O3 C7 13.7(2) . . . . ?
N2 Zn1 O3 C7 -152.2(2) . . . . ?
O5 Zn1 O3 C7 131.5(2) . . . . ?
O1 Zn1 O3 C7 31.5(4) . . . . ?
O7 Zn1 O3 C7 -76.6(2) . . . . ?
N1 Zn1 N2 C9 167.5(4) . . . . ?
O5 Zn1 N2 C9 -2.0(2) . . . . ?
O1 Zn1 N2 C9 91.4(3) . . . . ?
O3 Zn1 N2 C9 -86.8(3) . . . . ?
O7 Zn1 N2 C9 -178.2(3) . . . . ?
N1 Zn1 N2 C13 -10.2(6) . . . . ?
O5 Zn1 N2 C13 -179.8(3) . . . . ?
O1 Zn1 N2 C13 -86.4(3) . . . . ?
O3 Zn1 N2 C13 95.5(3) . . . . ?
O7 Zn1 N2 C13 4.0(2) . . . . ?
N2 Zn1 N1 C2 -73.9(5) . . . . ?
O5 Zn1 N1 C2 94.7(3) . . . . ?
O1 Zn1 N1 C2 5.2(3) . . . . ?
O3 Zn1 N1 C2 176.4(3) . . . . ?
O7 Zn1 N1 C2 -87.7(3) . . . . ?
N2 Zn1 N1 C6 98.1(5) . . . . ?
O5 Zn1 N1 C6 -93.3(3) . . . . ?
O1 Zn1 N1 C6 177.2(3) . . . . ?
O3 Zn1 N1 C6 -11.6(2) . . . . ?
O7 Zn1 N1 C6 84.3(3) . . . . ?
Zn1 O3 C7 O4 167.3(3) . . . . ?
Zn1 O3 C7 C6 -13.5(4) . . . . ?
C2 N1 C6 C5 0.0(5) . . . . ?
Zn1 N1 C6 C5 -171.8(3) . . . . ?
C2 N1 C6 C7 -179.8(3) . . . . ?
Zn1 N1 C6 C7 8.4(4) . . . . ?
O4 C7 C6 N1 -176.3(3) . . . . ?
O3 C7 C6 N1 4.5(5) . . . . ?
O4 C7 C6 C5 3.9(6) . . . . ?
O3 C7 C6 C5 -175.3(3) . . . . ?
N1 C6 C5 C4 -1.2(6) . . . . ?
C7 C6 C5 C4 178.6(4) . . . . ?
C6 C5 C4 C3 1.4(7) . . . . ?
C5 C4 C3 C2 -0.4(7) . . . . ?
C6 N1 C2 C3 1.0(5) . . . . ?
Zn1 N1 C2 C3 172.8(3) . . . . ?
C6 N1 C2 C1 -177.3(3) . . . . ?
Zn1 N1 C2 C1 -5.5(4) . . . . ?
C4 C3 C2 N1 -0.8(6) . . . . ?
C4 C3 C2 C1 177.4(4) . . . . ?
Zn1 O1 C1 O2 -177.2(4) . . . . ?
Zn1 O1 C1 C2 2.6(4) . . . . ?
N1 C2 C1 O2 -178.6(4) . . . . ?
C3 C2 C1 O2 3.1(6) . . . . ?
N1 C2 C1 O1 1.6(5) . . . . ?
C3 C2 C1 O1 -176.6(4) . . . . ?
Zn1 O5 C8 O6 -178.7(3) . . . . ?
Zn1 O5 C8 C9 0.7(4) . . . . ?
C13 N2 C9 C10 0.1(5) . . . . ?
Zn1 N2 C9 C10 -177.7(3) . . . . ?
C13 N2 C9 C8 -179.3(3) . . . . ?
Zn1 N2 C9 C8 3.0(4) . . . . ?
O6 C8 C9 N2 177.1(4) . . . . ?
O5 C8 C9 N2 -2.4(5) . . . . ?
O6 C8 C9 C10 -2.2(6) . . . . ?
O5 C8 C9 C10 178.3(4) . . . . ?
N2 C9 C10 C11 -0.2(6) . . . . ?
C8 C9 C10 C11 179.0(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C9 N2 C13 C12 0.3(5) . . . . ?
Zn1 N2 C13 C12 178.0(3) . . . . ?
C9 N2 C13 C14 178.6(3) . . . . ?
Zn1 N2 C13 C14 -3.7(4) . . . . ?
C11 C12 C13 N2 -0.6(6) . . . . ?
C11 C12 C13 C14 -178.7(4) . . . . ?
Zn1 O7 C14 O8 -176.6(3) . . . . ?
Zn1 O7 C14 C13 3.3(4) . . . . ?
N2 C13 C14 O8 179.8(3) . . . . ?
C12 C13 C14 O8 -2.0(6) . . . . ?
N2 C13 C14 O7 -0.1(5) . . . . ?
C12 C13 C14 O7 178.0(4) . . . . ?
O9 C32 C31 C30 -179.5(4) . . . . ?
C33 C32 C31 C30 0.5(6) . . . . ?
C32 C31 C30 C29 179.6(4) . . . . ?
C32 C31 C30 C25 0.4(6) . . . . ?
C29 C30 C25 C26 -1.1(5) . . . . ?
C31 C30 C25 C26 178.1(4) . . . . ?
C29 C30 C25 C34 179.7(4) . . . . ?
C31 C30 C25 C34 -1.1(5) . . . . ?
C26 C25 C34 C33 -178.4(4) . . . . ?
C30 C25 C34 C33 0.8(6) . . . . ?
C25 C34 C33 C32 0.1(6) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
O9 C32 C33 C34 179.2(4) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C28 O10 177.5(4) . . . . ?
O10 C28 C29 C30 -178.4(4) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C31 C30 C29 C28 -178.5(4) . . . . ?
C25 C30 C29 C28 0.7(6) . . . . ?
C28 C27 C26 C25 0.8(6) . . . . ?
C34 C25 C26 C27 179.5(4) . . . . ?
C30 C25 C26 C27 0.3(6) . . . . ?
C44 C35 C36 C37 -179.0(4) . . . . ?
C40 C35 C36 C37 1.0(6) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C37 C38 O12 177.1(4) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
O12 C38 C39 C40 -176.7(4) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C36 C35 C40 C41 -179.9(3) . . . . ?
C44 C35 C40 C41 0.1(5) . . . . ?
C36 C35 C40 C39 -0.7(5) . . . . ?
C44 C35 C40 C39 179.3(3) . . . . ?
C38 C39 C40 C35 -0.2(5) . . . . ?
C38 C39 C40 C41 178.9(3) . . . . ?
C35 C40 C41 C42 0.7(5) . . . . ?
C39 C40 C41 C42 -178.4(3) . . . . ?
C40 C41 C42 O11 178.8(3) . . . . ?
C40 C41 C42 C43 -1.1(5) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
O11 C42 C43 C44 -179.3(4) . . . . ?
C42 C43 C44 C35 0.2(6) . . . . ?
C36 C35 C44 C43 179.4(4) . . . . ?
C40 C35 C44 C43 -0.5(5) . . . . ?
C15 N3 C19 C18 -1.8(8) . . . . ?
N3 C19 C18 C17 1.2(8) . . . . ?
C19 C18 C17 C16 0.0(7) . . . . ?
C19 C18 C17 C20 178.2(4) . . . . ?
C18 C17 C16 C15 -0.6(7) . . . . ?
C20 C17 C16 C15 -178.8(5) . . . . ?
C19 N3 C15 C16 1.2(8) . . . . ?
C17 C16 C15 N3 0.0(8) . . . . ?
C18 C17 C20 C21 167.7(4) . . . . ?
C16 C17 C20 C21 -14.2(6) . . . . ?
C18 C17 C20 C24 -11.3(6) . . . . ?
C16 C17 C20 C24 166.8(4) . . . . ?
C21 C20 C24 C23 0.0(6) . . . . ?
C17 C20 C24 C23 179.0(4) . . . . ?
C22 N4 C23 C24 -0.3(7) . . . . ?
C20 C24 C23 N4 0.1(7) . . . . ?
C23 N4 C22 C21 0.3(7) . . . . ?
N4 C22 C21 C20 -0.2(7) . . . . ?
C24 C20 C21 C22 0.0(6) . . . . ?
C17 C20 C21 C22 -179.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1043717'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 N4 O14 Zn'
_chemical_formula_weight         653.81

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.5716(6)
_cell_length_b                   18.7124(7)
_cell_length_c                   20.0292(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.267(2)
_cell_angle_gamma                90
_cell_volume                     5723.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_process_details   'face indexing'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74160
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             19822
_reflns_number_gt                14806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.973

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1286P)²+8.6735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.256(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19822
_refine_ls_number_parameters     1532
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O51 O 0.5158(5) 0.4326(4) 0.0648(4) 0.050 Uiso 1 1 d . U . . .
O41 O 0.0610(5) 0.4491(4) 0.1590(4) 0.050 Uiso 1 1 d . U . . .
O48 O 0.4178(5) 0.5346(4) 0.5862(4) 0.050 Uiso 1 1 d . U . . .
O15 O 0.9499(8) 0.6905(7) 0.6103(5) 0.103(4) Uani 1 1 d . . . . .
O11 O 0.5522(5) 0.1540(5) 0.2151(5) 0.066(2) Uani 1 1 d . . . . .
O42 O 0.0477(7) 0.3851(6) 0.0317(6) 0.089(3) Uani 1 1 d . . . . .
O47 O 0.0912(8) 0.4698(7) 0.6778(7) 0.108(4) Uani 1 1 d . . . . .
O14 O 0.5590(7) 0.1892(6) 0.6232(6) 0.094(3) Uani 1 1 d . . . . .
O55 O 0.0403(7) 0.3558(6) 0.5279(8) 0.109(4) Uani 1 1 d . . . . .
C28 C 0.3464(7) 0.1213(6) 0.1019(6) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.4036 0.1180 0.0949 0.059 Uiso 1 1 calc R U . . .
O17 O 0.2397(6) 0.0001(5) 0.2459(5) 0.062(2) Uani 1 1 d . . . . .
O16 O 0.1111(5) 0.0509(5) 0.2030(4) 0.053(2) Uani 1 1 d . . . . .
C74 C 0.2098(7) 0.1511(6) 0.5938(5) 0.039(2) Uani 1 1 d . . . . .
O39 O -0.0020(5) 0.0287(5) 0.5563(4) 0.053(2) Uani 1 1 d . . . . .
O32 O 0.1128(5) 0.0187(4) 0.7126(4) 0.053(2) Uani 1 1 d . . . . .
Zn1 Zn 0.54684(7) 0.37443(7) 0.39854(6) 0.0433(3) Uani 1 1 d . . . . .
O2 O 0.7123(6) 0.5206(5) 0.5224(5) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.5915(6) 0.4664(5) 0.4707(4) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.5710(5) 0.2911(4) 0.3302(4) 0.0478(19) Uani 1 1 d . . . . .
O3 O 0.6761(6) 0.2479(5) 0.2797(5) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.5345(5) 0.3033(5) 0.4823(4) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.4344(6) 0.2652(7) 0.5407(6) 0.089(4) Uani 1 1 d . . . . .
O7 O 0.3651(6) 0.4862(6) 0.2542(5) 0.070(3) Uani 1 1 d . . . . .
O8 O 0.4917(5) 0.4460(5) 0.3127(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.4167(5) 0.3740(5) 0.3962(4) 0.0362(18) Uani 1 1 d . . . . .
N1 N 0.6771(5) 0.3837(4) 0.4013(4) 0.0342(18) Uani 1 1 d . . . . .
C14 C 0.4093(9) 0.4511(6) 0.3009(6) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.3623(7) 0.4085(6) 0.3479(5) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.2725(8) 0.4059(7) 0.3433(6) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.2349 0.4312 0.3097 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2403(7) 0.3645(7) 0.3905(6) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.1802 0.3606 0.3879 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2973(7) 0.3291(6) 0.4413(6) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.2764 0.3033 0.4744 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3855(6) 0.3329(6) 0.4418(5) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.4570(8) 0.2984(7) 0.4927(7) 0.055(3) Uani 1 1 d . . . . .
C7 C 0.6468(7) 0.2888(6) 0.3187(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.7138(7) 0.3393(6) 0.3600(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.8022(7) 0.3446(7) 0.3616(5) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.8281 0.3154 0.3335 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8528(7) 0.3925(6) 0.4042(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.9128 0.3950 0.4054 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8154(7) 0.4360(6) 0.4443(6) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.8492 0.4689 0.4728 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7254(7) 0.4310(5) 0.4425(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.6724(8) 0.4759(6) 0.4817(5) 0.046(3) Uani 1 1 d . . . . .
Zn4 Zn 0.05269(7) 0.10555(7) 0.63742(6) 0.0428(3) Uani 1 1 d . . . . .
O35 O 0.0627(5) 0.1862(5) 0.5635(5) 0.061(2) Uani 1 1 d . . . . .
O34 O 0.1581(6) 0.2385(5) 0.5107(5) 0.067(3) Uani 1 1 d . . . . .
O33 O 0.2447(6) -0.0236(5) 0.7630(4) 0.062(2) Uani 1 1 d . . . . .
O38 O -0.1294(6) -0.0184(6) 0.5032(5) 0.073(3) Uani 1 1 d . . . . .
O36 O 0.0417(5) 0.1784(5) 0.7198(4) 0.053(2) Uani 1 1 d . . . . .
O37 O -0.0563(6) 0.2219(6) 0.7768(5) 0.075(3) Uani 1 1 d . . . . .
N13 N 0.1823(5) 0.1071(5) 0.6358(4) 0.0329(18) Uani 1 1 d . . . . .
N14 N -0.0752(5) 0.1020(5) 0.6408(4) 0.0343(18) Uani 1 1 d . . . . .
C73 C 0.1366(7) 0.1967(6) 0.5518(6) 0.046(3) Uani 1 1 d . . . . .
C75 C 0.2972(7) 0.1554(6) 0.5899(6) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.3156 0.1858 0.5587 0.059 Uiso 1 1 calc R U . . .
C76 C 0.3562(7) 0.1139(7) 0.6326(6) 0.048(3) Uani 1 1 d . . . . .
H76 H 0.4156 0.1178 0.6321 0.058 Uiso 1 1 calc R U . . .
C77 C 0.3283(7) 0.0667(6) 0.6763(6) 0.047(3) Uani 1 1 d . . . . .
H77 H 0.3676 0.0372 0.7045 0.057 Uiso 1 1 calc R U . . .
C78 C 0.2376(6) 0.0644(6) 0.6767(5) 0.037(2) Uani 1 1 d . . . . .
C79 C 0.1945(7) 0.0157(6) 0.7211(5) 0.041(2) Uani 1 1 d . . . . .
C80 C -0.0340(7) 0.1852(6) 0.7320(6) 0.046(3) Uani 1 1 d . . . . .
C81 C -0.1042(6) 0.1422(5) 0.6866(5) 0.034(2) Uani 1 1 d . . . . .
C82 C -0.1947(7) 0.1446(7) 0.6877(6) 0.053(3) Uani 1 1 d . . . . .
H82 H -0.2163 0.1731 0.7187 0.064 Uiso 1 1 calc R U . . .
C83 C -0.2497(7) 0.1028(7) 0.6406(7) 0.055(3) Uani 1 1 d . . . . .
H83 H -0.3096 0.1032 0.6401 0.066 Uiso 1 1 calc R U . . .
C84 C -0.2178(7) 0.0607(7) 0.5945(6) 0.050(3) Uani 1 1 d . . . . .
H84 H -0.2554 0.0330 0.5629 0.060 Uiso 1 1 calc R U . . .
C85 C -0.1291(6) 0.0605(5) 0.5966(5) 0.036(2) Uani 1 1 d . . . . .
C86 C -0.0840(8) 0.0191(6) 0.5475(6) 0.045(3) Uani 1 1 d . . . . .
Zn2 Zn 0.05134(7) 0.13695(8) 0.12774(7) 0.0491(4) Uani 1 1 d . . . . .
O21 O -0.0391(6) 0.2625(5) 0.2717(5) 0.067(2) Uani 1 1 d . . . . .
O20 O 0.0491(5) 0.2177(5) 0.2071(4) 0.057(2) Uani 1 1 d . . . . .
O23 O -0.0101(6) 0.0546(5) 0.0542(4) 0.058(2) Uani 1 1 d . . . . .
O22 O -0.1386(7) -0.0001(6) 0.0184(5) 0.073(3) Uani 1 1 d . . . . .
O19 O 0.0603(5) 0.2160(5) 0.0519(4) 0.060(2) Uani 1 1 d . . . . .
O18 O 0.1510(6) 0.2610(5) -0.0087(5) 0.069(3) Uani 1 1 d . . . . .
N6 N -0.0725(5) 0.1328(5) 0.1422(4) 0.0342(18) Uani 1 1 d . . . . .
N5 N 0.1785(5) 0.1297(4) 0.1193(4) 0.0332(18) Uani 1 1 d . . . . .
C32 C -0.0234(7) 0.2234(7) 0.2253(6) 0.050(3) Uani 1 1 d . . . . .
C33 C -0.0951(7) 0.1740(6) 0.1907(5) 0.041(2) Uani 1 1 d . . . . .
C34 C -0.1789(7) 0.1706(7) 0.2032(6) 0.049(3) Uani 1 1 d . . . . .
H34 H -0.1949 0.1989 0.2370 0.059 Uiso 1 1 calc R U . . .
C35 C -0.2387(7) 0.1249(8) 0.1654(6) 0.056(3) Uani 1 1 d . . . . .
H35 H -0.2954 0.1221 0.1734 0.068 Uiso 1 1 calc R U . . .
C36 C -0.2139(7) 0.0835(7) 0.1156(6) 0.048(3) Uani 1 1 d . . . . .
H36 H -0.2537 0.0529 0.0892 0.058 Uiso 1 1 calc R U . . .
C37 C -0.1291(7) 0.0882(6) 0.1057(6) 0.042(2) Uani 1 1 d . . . . .
C38 C -0.0896(8) 0.0442(6) 0.0550(6) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.1327(8) 0.2201(6) 0.0345(5) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.2036(6) 0.1707(5) 0.0731(5) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.2893(7) 0.1687(6) 0.0634(6) 0.044(3) Uani 1 1 d . . . . .
H29 H 0.3078 0.1984 0.0317 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3199(7) 0.0786(7) 0.1508(6) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.3584 0.0474 0.1777 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2326(6) 0.0846(5) 0.1577(5) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.1901(8) 0.0414(6) 0.2065(6) 0.046(3) Uani 1 1 d . . . . .
Zn3 Zn 0.55519(7) 0.36910(7) 0.87872(7) 0.0466(3) Uani 1 1 d . . . . .
O28 O 0.5366(5) 0.2936(5) 0.9541(5) 0.056(2) Uani 1 1 d . . . . .
O29 O 0.4332(6) 0.2524(6) 1.0074(6) 0.080(3) Uani 1 1 d . . . . .
O30 O 0.5086(5) 0.4547(5) 0.8024(4) 0.060(2) Uani 1 1 d . . . . .
O31 O 0.3892(6) 0.5102(5) 0.7508(5) 0.069(3) Uani 1 1 d . . . . .
O24 O 0.7422(7) 0.4915(6) 1.0139(5) 0.078(3) Uani 1 1 d . . . . .
O25 O 0.6133(6) 0.4490(5) 0.9613(4) 0.056(2) Uani 1 1 d . . . . .
O26 O 0.6639(6) 0.2420(6) 0.7474(5) 0.083(3) Uani 1 1 d . . . . .
O27 O 0.5664(5) 0.2921(5) 0.8018(5) 0.062(2) Uani 1 1 d . . . . .
N9 N 0.6847(5) 0.3706(5) 0.8791(4) 0.0328(17) Uani 1 1 d . . . . .
N10 N 0.4261(5) 0.3805(4) 0.8785(4) 0.0341(18) Uani 1 1 d . . . . .
C62 C 0.4287(8) 0.4664(6) 0.7925(6) 0.047(3) Uani 1 1 d . . . . .
C61 C 0.3777(7) 0.4235(5) 0.8356(5) 0.037(2) Uani 1 1 d . . . . .
C60 C 0.2884(7) 0.4281(6) 0.8339(6) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.2540 0.4588 0.8033 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2507(7) 0.3873(7) 0.8771(7) 0.052(3) Uani 1 1 d . . . . .
H59 H 0.1909 0.3899 0.8765 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3045(7) 0.3416(6) 0.9224(6) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.2807 0.3139 0.9528 0.058 Uiso 1 1 calc R U . . .
C57 C 0.3921(7) 0.3376(6) 0.9218(5) 0.040(2) Uani 1 1 d . . . . .
C56 C 0.4600(7) 0.2920(6) 0.9659(6) 0.046(3) Uani 1 1 d . . . . .
C55 C 0.6939(8) 0.4536(6) 0.9693(5) 0.046(3) Uani 1 1 d . . . . .
C54 C 0.7394(7) 0.4120(6) 0.9215(6) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.8259(7) 0.4112(7) 0.9206(7) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.8636 0.4403 0.9506 0.062 Uiso 1 1 calc R U . . .
C52 C 0.8589(7) 0.3690(8) 0.8769(7) 0.058(3) Uani 1 1 d . . . . .
H52 H 0.9187 0.3685 0.8771 0.070 Uiso 1 1 calc R U . . .
C51 C 0.8012(7) 0.3259(7) 0.8314(6) 0.046(3) Uani 1 1 d . . . . .
H51 H 0.8214 0.2965 0.8003 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7147(7) 0.3286(6) 0.8343(5) 0.036(2) Uani 1 1 d . . . . .
C49 C 0.6413(8) 0.2842(7) 0.7907(7) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.8008(8) 0.4054(6) 0.6692(5) 0.066(3) Uani 1 1 d . . . . .
H4A H 0.8026 0.4393 0.6985 0.079 Uiso 1 1 calc R U . . .
N3 N 0.7818(7) 0.1438(6) 0.4187(5) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.7792 0.1124 0.3870 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7911(7) 0.2436(6) 0.5196(5) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.8668(8) 0.2196(7) 0.4977(6) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.9218 0.2366 0.5180 0.062 Uiso 1 1 calc R U . . .
C19 C 0.8576(9) 0.1711(7) 0.4461(7) 0.063(4) Uani 1 1 d . . . . .
H19 H 0.9070 0.1569 0.4298 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7084(10) 0.1630(8) 0.4384(7) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.6552 0.1427 0.4181 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7120(8) 0.2136(7) 0.4892(6) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.6609 0.2275 0.5030 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8717(10) 0.3321(10) 0.6022(8) 0.084(5) Uani 1 1 d . . . . .
H24 H 0.9233 0.3195 0.5884 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7967(7) 0.2999(6) 0.5732(5) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.7212(9) 0.3222(8) 0.5950(8) 0.066(4) Uani 1 1 d . . . . .
H21 H 0.6680 0.3003 0.5773 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7239(9) 0.3752(9) 0.6416(8) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.6726 0.3906 0.6544 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8746(12) 0.3829(12) 0.6514(9) 0.108(7) Uani 1 1 d . . . . .
H23 H 0.9281 0.4020 0.6726 0.129 Uiso 1 1 calc R U . . .
N8 N 0.7905(8) 0.3792(7) 0.1523(5) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.7899 0.4106 0.1834 0.077 Uiso 1 1 calc R U . . .
N7 N 0.7871(8) 0.1324(6) -0.1061(5) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.7870 0.1007 -0.1372 0.073 Uiso 1 1 calc R U . . .
C43 C 0.8634(8) 0.1627(7) -0.0773(6) 0.057(3) Uani 1 1 d . . . . .
H43 H 0.9146 0.1496 -0.0915 0.069 Uiso 1 1 calc R U . . .
C42 C 0.8666(7) 0.2122(7) -0.0277(6) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.9194 0.2336 -0.0081 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7886(7) 0.2305(5) -0.0065(5) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.7118(8) 0.1989(7) -0.0378(6) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.6593 0.2105 -0.0250 0.063 Uiso 1 1 calc R U . . .
C39 C 0.7139(8) 0.1488(7) -0.0892(7) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.6623 0.1273 -0.1113 0.069 Uiso 1 1 calc R U . . .
C44 C 0.7906(7) 0.2839(6) 0.0501(5) 0.042(2) Uani 1 1 d . . . . .
C48 C 0.8628(9) 0.3242(8) 0.0742(6) 0.062(3) Uani 1 1 d . . . . .
H48 H 0.9127 0.3200 0.0554 0.074 Uiso 1 1 calc R U . . .
C47 C 0.8609(10) 0.3708(9) 0.1265(7) 0.069(4) Uani 1 1 d . . . . .
H47 H 0.9108 0.3972 0.1442 0.083 Uiso 1 1 calc R U . . .
C46 C 0.7195(10) 0.3390(9) 0.1303(8) 0.073(4) Uani 1 1 d . . . . .
H46 H 0.6707 0.3444 0.1501 0.088 Uiso 1 1 calc R U . . .
C45 C 0.7173(8) 0.2901(8) 0.0793(7) 0.059(3) Uani 1 1 d . . . . .
H45 H 0.6680 0.2619 0.0646 0.070 Uiso 1 1 calc R U . . .
N15 N 0.2925(7) 0.3481(6) 0.6538(5) 0.059(3) Uani 1 1 d . . . . .
H15A H 0.2917 0.3813 0.6241 0.070 Uiso 1 1 calc R U . . .
N16 N 0.2976(8) 0.0892(6) 0.9046(5) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.2979 0.0573 0.9355 0.072 Uiso 1 1 calc R U . . .
C94 C 0.2253(10) 0.1220(8) 0.8810(7) 0.068(4) Uani 1 1 d . . . . .
H94 H 0.1747 0.1100 0.8966 0.081 Uiso 1 1 calc R U . . .
C93 C 0.2228(9) 0.1756(8) 0.8319(7) 0.064(4) Uani 1 1 d . . . . .
H93 H 0.1706 0.1995 0.8153 0.077 Uiso 1 1 calc R U . . .
C92 C 0.2971(7) 0.1930(6) 0.8082(5) 0.041(2) Uani 1 1 d . . . . .
C96 C 0.3745(9) 0.1563(8) 0.8359(7) 0.062(4) Uani 1 1 d . . . . .
H96 H 0.4270 0.1675 0.8228 0.075 Uiso 1 1 calc R U . . .
C95 C 0.3706(10) 0.1020(8) 0.8839(7) 0.069(4) Uani 1 1 d . . . . .
H95 H 0.4203 0.0752 0.9010 0.082 Uiso 1 1 calc R U . . .
C89 C 0.2957(7) 0.2470(6) 0.7544(5) 0.040(2) Uani 1 1 d . . . . .
C88 C 0.2156(8) 0.2767(7) 0.7209(7) 0.055(3) Uani 1 1 d . . . . .
H88 H 0.1628 0.2629 0.7322 0.066 Uiso 1 1 calc R U . . .
C87 C 0.2178(9) 0.3278(8) 0.6699(7) 0.063(4) Uani 1 1 d . . . . .
H87 H 0.1657 0.3478 0.6470 0.075 Uiso 1 1 calc R U . . .
C91 C 0.3685(9) 0.3190(8) 0.6821(6) 0.060(3) Uani 1 1 d . . . . .
H91 H 0.4195 0.3319 0.6676 0.072 Uiso 1 1 calc R U . . .
C90 C 0.3710(8) 0.2684(7) 0.7342(6) 0.053(3) Uani 1 1 d . . . . .
H90 H 0.4245 0.2491 0.7553 0.064 Uiso 1 1 calc R U . . .
N11 N 0.6779(7) 0.6199(5) 0.6048(5) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.6771 0.5904 0.5717 0.070 Uiso 1 1 calc R U . . .
N12 N 0.6809(8) 0.8610(6) 0.8697(5) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.6810 0.8913 0.9020 0.072 Uiso 1 1 calc R U . . .
C65 C 0.6821(7) 0.7130(6) 0.7095(5) 0.041(2) Uani 1 1 d . . . . .
C66 C 0.7575(7) 0.6858(7) 0.6959(6) 0.050(3) Uani 1 1 d . . . . .
H66 H 0.8110 0.6992 0.7224 0.060 Uiso 1 1 calc R U . . .
C67 C 0.7555(8) 0.6395(8) 0.6440(6) 0.054(3) Uani 1 1 d . . . . .
H67 H 0.8075 0.6208 0.6351 0.064 Uiso 1 1 calc R U . . .
C63 C 0.6048(8) 0.6454(8) 0.6167(7) 0.062(3) Uani 1 1 d . . . . .
H63 H 0.5524 0.6318 0.5888 0.075 Uiso 1 1 calc R U . . .
C64 C 0.6026(8) 0.6927(7) 0.6703(6) 0.057(3) Uani 1 1 d . . . . .
H64 H 0.5500 0.7098 0.6793 0.069 Uiso 1 1 calc R U . . .
C68 C 0.6809(7) 0.7642(6) 0.7672(5) 0.040(2) Uani 1 1 d . . . . .
C72 C 0.7574(8) 0.7993(7) 0.7998(6) 0.057(3) Uani 1 1 d . . . . .
H72 H 0.8101 0.7897 0.7865 0.068 Uiso 1 1 calc R U . . .
C71 C 0.7555(10) 0.8471(7) 0.8505(7) 0.064(4) Uani 1 1 d . . . . .
H71 H 0.8066 0.8699 0.8717 0.077 Uiso 1 1 calc R U . . .
C70 C 0.6073(10) 0.8309(8) 0.8419(6) 0.067(4) Uani 1 1 d . . . . .
H70 H 0.5558 0.8439 0.8558 0.080 Uiso 1 1 calc R U . . .
C69 C 0.6051(8) 0.7788(7) 0.7912(6) 0.057(3) Uani 1 1 d . . . . .
H69 H 0.5534 0.7546 0.7738 0.068 Uiso 1 1 calc R U . . .
O46 O 0.7945(7) 0.0257(6) 0.8086(5) 0.082(3) Uani 1 1 d . . . . .
O49 O 0.5484(7) 0.1114(7) 0.7812(7) 0.105(4) Uani 1 1 d . . . . .
O53 O 0.0595(6) 0.3092(5) 0.8579(5) 0.066(2) Uani 1 1 d . . . . .
O43 O 0.3070(8) 0.4734(6) 0.0454(5) 0.085(3) Uani 1 1 d . . . . .
O50 O 0.2927(7) 0.4454(6) 0.5612(5) 0.082(3) Uani 1 1 d . . . . .
O9 O 0.5778(7) 0.4319(7) 0.2015(5) 0.092(4) Uani 1 1 d . . . . .
O12 O 0.5359(10) 0.0734(10) 0.5295(8) 0.145(6) Uani 1 1 d . . . . .
O57 O 0.2300(7) 0.5530(6) 0.6806(5) 0.083(3) Uani 1 1 d . . . . .
O52 O 0.0285(7) 0.4470(6) 0.7952(6) 0.090(3) Uani 1 1 d . . . . .
O44 O 0.5588(6) 0.1615(5) 0.0748(5) 0.071(3) Uani 1 1 d . . . . .
O45 O 0.5598(12) 0.0293(8) 1.0115(8) 0.144(6) Uani 1 1 d . . . . .
O56 O 0.5787(7) 0.4891(9) 0.6896(6) 0.108(4) Uani 1 1 d . . . . .
O10 O 0.9676(8) 0.5420(8) 0.5826(6) 0.109(4) Uani 1 1 d . . . . .
O54 O 0.0534(11) 0.0515(9) 0.9321(9) 0.148(6) Uani 1 1 d . . . . .
O40 O 0.0234(10) 0.4041(8) 0.2866(10) 0.144(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C28 C29 1.378(16) . ?
C28 C27 1.388(16) . ?
C28 H28 0.9300 . ?
O17 C25 1.256(14) . ?
O16 C25 1.232(14) . ?
O16 Zn2 2.276(8) . ?
C74 N13 1.308(14) . ?
C74 C75 1.381(15) . ?
C74 C73 1.536(15) . ?
O39 C86 1.268(14) . ?
O39 Zn4 2.212(8) . ?
O32 C79 1.251(13) . ?
O32 Zn4 2.288(8) . ?
Zn1 N2 2.018(8) . ?
Zn1 N1 2.026(8) . ?
Zn1 O4 2.157(8) . ?
Zn1 O5 2.179(8) . ?
Zn1 O8 2.215(8) . ?
Zn1 O1 2.267(8) . ?
O2 C1 1.245(14) . ?
O1 C1 1.248(14) . ?
O4 C7 1.246(12) . ?
O3 C7 1.241(13) . ?
O5 C8 1.267(14) . ?
O6 C8 1.253(14) . ?
O7 C14 1.237(15) . ?
O8 C14 1.261(15) . ?
N2 C13 1.324(13) . ?
N2 C9 1.355(13) . ?
N1 C2 1.336(13) . ?
N1 C6 1.372(12) . ?
C14 C13 1.524(16) . ?
C13 C12 1.384(16) . ?
C12 C11 1.390(17) . ?
C12 H12 0.9300 . ?
C11 C10 1.382(16) . ?
C11 H11 0.9300 . ?
C10 C9 1.373(14) . ?
C10 H10 0.9300 . ?
C9 C8 1.501(15) . ?
C7 C6 1.528(15) . ?
C6 C5 1.374(14) . ?
C5 C4 1.376(16) . ?
C5 H5 0.9300 . ?
C4 C3 1.354(16) . ?
C4 H4 0.9300 . ?
C3 C2 1.399(15) . ?
C3 H3 0.9300 . ?
C2 C1 1.503(16) . ?
Zn4 N14 2.008(8) . ?
Zn4 N13 2.025(8) . ?
Zn4 O35 2.141(8) . ?
Zn4 O36 2.173(8) . ?
O35 C73 1.234(13) . ?
O34 C73 1.229(14) . ?
O33 C79 1.264(13) . ?
O38 C86 1.238(14) . ?
O36 C80 1.257(13) . ?
O37 C80 1.232(14) . ?
N13 C78 1.333(13) . ?
N14 C81 1.332(13) . ?
N14 C85 1.341(13) . ?
C75 C76 1.367(16) . ?
C75 H75 0.9300 . ?
C76 C77 1.372(17) . ?
C76 H76 0.9300 . ?
C77 C78 1.414(15) . ?
C77 H77 0.9300 . ?
C78 C79 1.518(15) . ?
C80 C81 1.511(14) . ?
C81 C82 1.413(14) . ?
C82 C83 1.386(18) . ?
C82 H82 0.9300 . ?
C83 C84 1.378(18) . ?
C83 H83 0.9300 . ?
C84 C85 1.374(15) . ?
C84 H84 0.9300 . ?
C85 C86 1.526(15) . ?
Zn2 N6 2.007(8) . ?
Zn2 N5 2.024(8) . ?
Zn2 O19 2.144(8) . ?
Zn2 O20 2.199(8) . ?
Zn2 O23 2.216(8) . ?
O21 C32 1.244(15) . ?
O20 C32 1.257(13) . ?
O23 C38 1.256(14) . ?
O22 C38 1.261(15) . ?
O19 C31 1.246(14) . ?
O18 C31 1.229(14) . ?
N6 C37 1.325(14) . ?
N6 C33 1.340(14) . ?
N5 C30 1.318(13) . ?
N5 C26 1.327(13) . ?
C32 C33 1.510(16) . ?
C33 C34 1.378(15) . ?
C34 C35 1.377(18) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.526(16) . ?
C31 C30 1.529(15) . ?
C30 C29 1.388(14) . ?
C29 H29 0.9300 . ?
C27 C26 1.397(14) . ?
C27 H27 0.9300 . ?
C26 C25 1.517(15) . ?
Zn3 N9 2.015(7) . ?
Zn3 N10 2.020(8) . ?
Zn3 O28 2.128(8) . ?
Zn3 O27 2.142(9) . ?
Zn3 O30 2.234(8) . ?
Zn3 O25 2.281(9) . ?
O28 C56 1.260(13) . ?
O29 C56 1.244(14) . ?
O30 C62 1.241(14) . ?
O31 C62 1.245(14) . ?
O24 C55 1.267(14) . ?
O25 C55 1.236(14) . ?
O26 C49 1.272(14) . ?
O27 C49 1.238(14) . ?
N9 C54 1.328(14) . ?
N9 C50 1.345(13) . ?
N10 C61 1.305(13) . ?
N10 C57 1.362(13) . ?
C62 C61 1.512(15) . ?
C61 C60 1.387(15) . ?
C60 C59 1.369(17) . ?
C60 H60 0.9300 . ?
C59 C58 1.399(17) . ?
C59 H59 0.9300 . ?
C58 C57 1.368(15) . ?
C58 H58 0.9300 . ?
C57 C56 1.504(16) . ?
C55 C54 1.512(16) . ?
C54 C53 1.351(16) . ?
C53 C52 1.351(18) . ?
C53 H53 0.9300 . ?
C52 C51 1.404(18) . ?
C52 H52 0.9300 . ?
C51 C50 1.360(14) . ?
C51 H51 0.9300 . ?
C50 C49 1.539(16) . ?
N4 C23 1.34(2) . ?
N4 C22 1.341(18) . ?
N4 H4A 0.8600 . ?
N3 C19 1.304(17) . ?
N3 C15 1.329(17) . ?
N3 H3A 0.8600 . ?
C17 C16 1.381(16) . ?
C17 C18 1.410(15) . ?
C17 C20 1.492(15) . ?
C18 C19 1.363(18) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C15 C16 1.383(18) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C24 C20 1.342(18) . ?
C24 C23 1.36(2) . ?
C24 H24 0.9300 . ?
C20 C21 1.397(16) . ?
C21 C22 1.36(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N8 C47 1.309(17) . ?
N8 C46 1.338(18) . ?
N8 H8 0.8600 . ?
N7 C39 1.287(16) . ?
N7 C43 1.342(17) . ?
N7 H7 0.8600 . ?
C43 C42 1.350(17) . ?
C43 H43 0.9300 . ?
C42 C41 1.407(15) . ?
C42 H42 0.9300 . ?
C41 C40 1.371(15) . ?
C41 C44 1.505(15) . ?
C40 C39 1.397(18) . ?
C40 H40 0.9300 . ?
C39 H39 0.9300 . ?
C44 C48 1.361(17) . ?
C44 C45 1.386(16) . ?
C48 C47 1.368(19) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
C46 C45 1.366(19) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
N15 C87 1.322(18) . ?
N15 C91 1.326(17) . ?
N15 H15A 0.8600 . ?
N16 C94 1.288(17) . ?
N16 C95 1.305(17) . ?
N16 H16A 0.8600 . ?
C94 C93 1.400(18) . ?
C94 H94 0.9300 . ?
C93 C92 1.373(17) . ?
C93 H93 0.9300 . ?
C92 C96 1.404(16) . ?
C92 C89 1.473(15) . ?
C96 C95 1.408(19) . ?
C96 H96 0.9300 . ?
C95 H95 0.9300 . ?
C89 C90 1.374(16) . ?
C89 C88 1.410(16) . ?
C88 C87 1.404(18) . ?
C88 H88 0.9300 . ?
C87 H87 0.9300 . ?
C91 C90 1.404(18) . ?
C91 H91 0.9300 . ?
C90 H90 0.9300 . ?
N11 C63 1.299(16) . ?
N11 C67 1.357(15) . ?
N11 H11A 0.8600 . ?
N12 C70 1.302(17) . ?
N12 C71 1.317(18) . ?
N12 H12A 0.8600 . ?
C65 C66 1.356(15) . ?
C65 C64 1.383(16) . ?
C65 C68 1.505(15) . ?
C66 C67 1.348(17) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C63 C64 1.396(17) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C68 C69 1.386(16) . ?
C68 C72 1.404(16) . ?
C72 C71 1.358(18) . ?
C72 H72 0.9300 . ?
C71 H71 0.9300 . ?
C70 C69 1.403(19) . ?
C70 H70 0.9300 . ?
C69 H69 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
C29 C28 C27 121.1(10) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C25 O16 Zn2 114.5(7) . . ?
N13 C74 C75 121.6(10) . . ?
N13 C74 C73 113.6(9) . . ?
C75 C74 C73 124.8(10) . . ?
C86 O39 Zn4 115.2(7) . . ?
C79 O32 Zn4 113.3(7) . . ?
N2 Zn1 N1 175.3(4) . . ?
N2 Zn1 O4 106.4(3) . . ?
N1 Zn1 O4 77.3(3) . . ?
N2 Zn1 O5 77.1(3) . . ?
N1 Zn1 O5 105.6(3) . . ?
O4 Zn1 O5 95.7(3) . . ?
N2 Zn1 O8 75.5(3) . . ?
N1 Zn1 O8 101.8(3) . . ?
O4 Zn1 O8 91.9(3) . . ?
O5 Zn1 O8 152.5(3) . . ?
N2 Zn1 O1 101.5(3) . . ?
N1 Zn1 O1 74.8(3) . . ?
O4 Zn1 O1 152.1(3) . . ?
O5 Zn1 O1 92.0(3) . . ?
O8 Zn1 O1 93.4(3) . . ?
C1 O1 Zn1 113.3(7) . . ?
C7 O4 Zn1 115.6(7) . . ?
C8 O5 Zn1 113.6(7) . . ?
C14 O8 Zn1 114.7(7) . . ?
C13 N2 C9 120.5(9) . . ?
C13 N2 Zn1 120.7(7) . . ?
C9 N2 Zn1 118.6(7) . . ?
C2 N1 C6 121.5(9) . . ?
C2 N1 Zn1 120.8(7) . . ?
C6 N1 Zn1 117.7(7) . . ?
O7 C14 O8 125.3(11) . . ?
O7 C14 C13 118.7(11) . . ?
O8 C14 C13 116.0(11) . . ?
N2 C13 C12 121.7(10) . . ?
N2 C13 C14 113.0(10) . . ?
C12 C13 C14 125.3(10) . . ?
C13 C12 C11 118.0(11) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C10 C11 C12 120.2(10) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C9 C10 C11 118.6(10) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C9 C10 121.0(10) . . ?
N2 C9 C8 112.6(9) . . ?
C10 C9 C8 126.3(10) . . ?
O6 C8 O5 125.6(11) . . ?
O6 C8 C9 116.8(11) . . ?
O5 C8 C9 117.6(10) . . ?
O3 C7 O4 128.0(10) . . ?
O3 C7 C6 115.2(9) . . ?
O4 C7 C6 116.7(9) . . ?
N1 C6 C5 118.5(10) . . ?
N1 C6 C7 112.3(8) . . ?
C5 C6 C7 129.2(9) . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 120.0(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 119.3(10) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N1 C2 C3 120.0(10) . . ?
N1 C2 C1 113.2(9) . . ?
C3 C2 C1 126.7(10) . . ?
O2 C1 O1 124.8(11) . . ?
O2 C1 C2 117.5(11) . . ?
O1 C1 C2 117.7(10) . . ?
N14 Zn4 N13 178.5(4) . . ?
N14 Zn4 O35 104.7(3) . . ?
N13 Zn4 O35 76.8(3) . . ?
N14 Zn4 O36 76.7(3) . . ?
N13 Zn4 O36 103.3(3) . . ?
O35 Zn4 O36 96.3(4) . . ?
N14 Zn4 O39 76.2(3) . . ?
N13 Zn4 O39 103.8(3) . . ?
O35 Zn4 O39 91.2(4) . . ?
O36 Zn4 O39 152.8(3) . . ?
N14 Zn4 O32 103.6(3) . . ?
N13 Zn4 O32 74.9(3) . . ?
O35 Zn4 O32 151.7(3) . . ?
O36 Zn4 O32 91.6(3) . . ?
O39 Zn4 O32 94.1(3) . . ?
C73 O35 Zn4 116.1(7) . . ?
C80 O36 Zn4 115.3(7) . . ?
C74 N13 C78 121.3(9) . . ?
C74 N13 Zn4 118.2(7) . . ?
C78 N13 Zn4 120.5(7) . . ?
C81 N14 C85 121.9(8) . . ?
C81 N14 Zn4 118.5(7) . . ?
C85 N14 Zn4 119.6(7) . . ?
O34 C73 O35 128.0(11) . . ?
O34 C73 C74 116.8(10) . . ?
O35 C73 C74 115.3(10) . . ?
C76 C75 C74 118.7(10) . . ?
C76 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C75 C76 C77 120.4(10) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 117.7(10) . . ?
C76 C77 H77 121.2 . . ?
C78 C77 H77 121.2 . . ?
N13 C78 C77 120.2(10) . . ?
N13 C78 C79 114.4(9) . . ?
C77 C78 C79 125.4(10) . . ?
O32 C79 O33 126.7(10) . . ?
O32 C79 C78 116.6(9) . . ?
O33 C79 C78 116.8(10) . . ?
O37 C80 O36 127.3(11) . . ?
O37 C80 C81 117.6(10) . . ?
O36 C80 C81 115.1(10) . . ?
N14 C81 C82 120.1(9) . . ?
N14 C81 C80 114.4(9) . . ?
C82 C81 C80 125.4(10) . . ?
C83 C82 C81 117.2(10) . . ?
C83 C82 H82 121.4 . . ?
C81 C82 H82 121.4 . . ?
C84 C83 C82 121.5(10) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C85 C84 C83 118.2(11) . . ?
C85 C84 H84 120.9 . . ?
C83 C84 H84 120.9 . . ?
N14 C85 C84 120.9(10) . . ?
N14 C85 C86 114.3(9) . . ?
C84 C85 C86 124.6(10) . . ?
O38 C86 O39 126.7(11) . . ?
O38 C86 C85 118.6(10) . . ?
O39 C86 C85 114.6(10) . . ?
N6 Zn2 N5 173.0(4) . . ?
N6 Zn2 O19 109.0(3) . . ?
N5 Zn2 O19 77.7(3) . . ?
N6 Zn2 O20 76.8(3) . . ?
N5 Zn2 O20 105.1(3) . . ?
O19 Zn2 O20 92.9(4) . . ?
N6 Zn2 O23 76.5(3) . . ?
N5 Zn2 O23 101.6(3) . . ?
O19 Zn2 O23 95.1(3) . . ?
O20 Zn2 O23 153.3(3) . . ?
N6 Zn2 O16 99.0(3) . . ?
N5 Zn2 O16 74.2(3) . . ?
O19 Zn2 O16 151.9(3) . . ?
O20 Zn2 O16 94.0(3) . . ?
O23 Zn2 O16 90.9(3) . . ?
C32 O20 Zn2 114.2(8) . . ?
C38 O23 Zn2 113.4(7) . . ?
C31 O19 Zn2 115.4(7) . . ?
C37 N6 C33 121.5(9) . . ?
C37 N6 Zn2 119.9(7) . . ?
C33 N6 Zn2 118.5(7) . . ?
C30 N5 C26 122.3(9) . . ?
C30 N5 Zn2 116.6(7) . . ?
C26 N5 Zn2 121.0(7) . . ?
O21 C32 O20 125.9(11) . . ?
O21 C32 C33 117.9(10) . . ?
O20 C32 C33 116.1(11) . . ?
N6 C33 C34 119.8(10) . . ?
N6 C33 C32 114.3(9) . . ?
C34 C33 C32 125.9(10) . . ?
C35 C34 C33 119.4(11) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 119.5(10) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 118.8(11) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N6 C37 C36 120.9(11) . . ?
N6 C37 C38 113.3(9) . . ?
C36 C37 C38 125.8(10) . . ?
O23 C38 O22 125.4(11) . . ?
O23 C38 C37 116.8(10) . . ?
O22 C38 C37 117.7(10) . . ?
O18 C31 O19 125.6(11) . . ?
O18 C31 C30 119.2(10) . . ?
O19 C31 C30 115.1(9) . . ?
N5 C30 C29 120.5(10) . . ?
N5 C30 C31 115.0(9) . . ?
C29 C30 C31 124.4(9) . . ?
C28 C29 C30 118.1(10) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C28 C27 C26 116.9(11) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
N5 C26 C27 121.0(10) . . ?
N5 C26 C25 113.8(9) . . ?
C27 C26 C25 125.2(10) . . ?
O16 C25 O17 127.5(11) . . ?
O16 C25 C26 116.3(10) . . ?
O17 C25 C26 116.1(10) . . ?
N9 Zn3 N10 173.1(4) . . ?
N9 Zn3 O28 106.4(3) . . ?
N10 Zn3 O28 78.3(3) . . ?
N9 Zn3 O27 77.9(3) . . ?
N10 Zn3 O27 106.9(3) . . ?
O28 Zn3 O27 96.1(4) . . ?
N9 Zn3 O30 100.6(3) . . ?
N10 Zn3 O30 74.5(3) . . ?
O28 Zn3 O30 152.8(3) . . ?
O27 Zn3 O30 92.9(4) . . ?
N9 Zn3 O25 74.5(3) . . ?
N10 Zn3 O25 100.7(3) . . ?
O28 Zn3 O25 90.6(3) . . ?
O27 Zn3 O25 152.4(3) . . ?
O30 Zn3 O25 93.2(4) . . ?
C56 O28 Zn3 114.5(7) . . ?
C62 O30 Zn3 114.6(7) . . ?
C55 O25 Zn3 112.8(7) . . ?
C49 O27 Zn3 114.9(7) . . ?
C54 N9 C50 120.3(9) . . ?
C54 N9 Zn3 121.8(7) . . ?
C50 N9 Zn3 117.8(7) . . ?
C61 N10 C57 122.4(9) . . ?
C61 N10 Zn3 120.9(7) . . ?
C57 N10 Zn3 116.6(7) . . ?
O30 C62 O31 124.9(11) . . ?
O30 C62 C61 116.0(10) . . ?
O31 C62 C61 119.1(10) . . ?
N10 C61 C60 120.1(10) . . ?
N10 C61 C62 113.7(9) . . ?
C60 C61 C62 126.1(10) . . ?
C59 C60 C61 120.1(10) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C59 C58 118.3(10) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C57 C58 C59 120.0(11) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
N10 C57 C58 119.0(10) . . ?
N10 C57 C56 113.1(9) . . ?
C58 C57 C56 127.9(10) . . ?
O29 C56 O28 126.4(11) . . ?
O29 C56 C57 116.1(10) . . ?
O28 C56 C57 117.2(9) . . ?
O25 C55 O24 125.3(11) . . ?
O25 C55 C54 118.2(10) . . ?
O24 C55 C54 116.5(11) . . ?
N9 C54 C53 120.1(10) . . ?
N9 C54 C55 112.5(10) . . ?
C53 C54 C55 127.4(11) . . ?
C54 C53 C52 121.5(12) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C52 C51 118.7(10) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C50 C51 C52 117.7(10) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
N9 C50 C51 121.7(10) . . ?
N9 C50 C49 112.2(9) . . ?
C51 C50 C49 126.0(10) . . ?
O27 C49 O26 126.3(11) . . ?
O27 C49 C50 117.1(10) . . ?
O26 C49 C50 116.6(10) . . ?
C23 N4 C22 120.2(13) . . ?
C23 N4 H4A 119.9 . . ?
C22 N4 H4A 119.9 . . ?
C19 N3 C15 122.0(11) . . ?
C19 N3 H3A 119.0 . . ?
C15 N3 H3A 119.0 . . ?
C16 C17 C18 117.3(11) . . ?
C16 C17 C20 121.8(10) . . ?
C18 C17 C20 120.9(10) . . ?
C19 C18 C17 118.7(12) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N3 C19 C18 122.1(12) . . ?
N3 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N3 C15 C16 119.3(13) . . ?
N3 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.5(12) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C20 C24 C23 122.0(15) . . ?
C20 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C20 C21 116.4(12) . . ?
C24 C20 C17 123.6(11) . . ?
C21 C20 C17 120.0(10) . . ?
C22 C21 C20 121.3(13) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N4 C22 C21 119.7(13) . . ?
N4 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N4 C23 C24 120.2(14) . . ?
N4 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C47 N8 C46 120.3(12) . . ?
C47 N8 H8 119.8 . . ?
C46 N8 H8 119.8 . . ?
C39 N7 C43 122.8(11) . . ?
C39 N7 H7 118.6 . . ?
C43 N7 H7 118.6 . . ?
N7 C43 C42 120.6(12) . . ?
N7 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C42 C41 118.7(11) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C40 C41 C42 118.9(10) . . ?
C40 C41 C44 121.3(10) . . ?
C42 C41 C44 119.8(10) . . ?
C41 C40 C39 118.9(11) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N7 C39 C40 120.2(11) . . ?
N7 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C48 C44 C45 119.7(11) . . ?
C48 C44 C41 121.9(10) . . ?
C45 C44 C41 118.4(10) . . ?
C44 C48 C47 119.0(12) . . ?
C44 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N8 C47 C48 121.5(12) . . ?
N8 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
N8 C46 C45 121.4(13) . . ?
N8 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C45 C44 118.0(12) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C87 N15 C91 122.2(11) . . ?
C87 N15 H15A 118.9 . . ?
C91 N15 H15A 118.9 . . ?
C94 N16 C95 123.3(11) . . ?
C94 N16 H16A 118.3 . . ?
C95 N16 H16A 118.3 . . ?
N16 C94 C93 120.1(13) . . ?
N16 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C92 C93 C94 120.2(12) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C92 C96 117.6(11) . . ?
C93 C92 C89 121.5(10) . . ?
C96 C92 C89 120.9(11) . . ?
C92 C96 C95 118.4(12) . . ?
C92 C96 H96 120.8 . . ?
C95 C96 H96 120.8 . . ?
N16 C95 C96 120.3(12) . . ?
N16 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C90 C89 C88 118.1(11) . . ?
C90 C89 C92 121.6(10) . . ?
C88 C89 C92 120.3(10) . . ?
C87 C88 C89 118.0(12) . . ?
C87 C88 H88 121.0 . . ?
C89 C88 H88 121.0 . . ?
N15 C87 C88 121.4(12) . . ?
N15 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
N15 C91 C90 119.2(12) . . ?
N15 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
C89 C90 C91 120.9(12) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C63 N11 C67 120.5(11) . . ?
C63 N11 H11A 119.7 . . ?
C67 N11 H11A 119.7 . . ?
C70 N12 C71 122.9(11) . . ?
C70 N12 H12A 118.6 . . ?
C71 N12 H12A 118.6 . . ?
C66 C65 C64 119.8(11) . . ?
C66 C65 C68 122.4(10) . . ?
C64 C65 C68 117.8(10) . . ?
C67 C66 C65 120.4(11) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 N11 120.2(11) . . ?
C66 C67 H67 119.9 . . ?
N11 C67 H67 119.9 . . ?
N11 C63 C64 121.8(11) . . ?
N11 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C65 C64 C63 117.2(11) . . ?
C65 C64 H64 121.4 . . ?
C63 C64 H64 121.4 . . ?
C69 C68 C72 116.7(11) . . ?
C69 C68 C65 122.1(10) . . ?
C72 C68 C65 121.2(10) . . ?
C71 C72 C68 121.0(12) . . ?
C71 C72 H72 119.5 . . ?
C68 C72 H72 119.5 . . ?
N12 C71 C72 119.8(12) . . ?
N12 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
N12 C70 C69 120.3(13) . . ?
N12 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C68 C69 C70 119.1(12) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?

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
Zn1 O8 C14 O7 -177.6(11) . . . . ?
Zn1 O8 C14 C13 0.9(13) . . . . ?
C9 N2 C13 C12 2.1(16) . . . . ?
Zn1 N2 C13 C12 176.7(9) . . . . ?
C9 N2 C13 C14 -179.3(10) . . . . ?
Zn1 N2 C13 C14 -4.7(13) . . . . ?
O7 C14 C13 N2 -179.2(11) . . . . ?
O8 C14 C13 N2 2.2(15) . . . . ?
O7 C14 C13 C12 -0.6(18) . . . . ?
O8 C14 C13 C12 -179.2(11) . . . . ?
N2 C13 C12 C11 -1.3(18) . . . . ?
C14 C13 C12 C11 -179.8(11) . . . . ?
C13 C12 C11 C10 1.9(19) . . . . ?
C12 C11 C10 C9 -3.2(19) . . . . ?
C13 N2 C9 C10 -3.5(16) . . . . ?
Zn1 N2 C9 C10 -178.2(8) . . . . ?
C13 N2 C9 C8 -179.8(10) . . . . ?
Zn1 N2 C9 C8 5.5(13) . . . . ?
C11 C10 C9 N2 4.0(17) . . . . ?
C11 C10 C9 C8 179.8(12) . . . . ?
Zn1 O5 C8 O6 -174.6(13) . . . . ?
Zn1 O5 C8 C9 7.9(15) . . . . ?
N2 C9 C8 O6 173.2(12) . . . . ?
C10 C9 C8 O6 -3(2) . . . . ?
N2 C9 C8 O5 -9.0(16) . . . . ?
C10 C9 C8 O5 174.9(11) . . . . ?
Zn1 O4 C7 O3 -177.2(10) . . . . ?
Zn1 O4 C7 C6 6.4(12) . . . . ?
C2 N1 C6 C5 -0.4(15) . . . . ?
Zn1 N1 C6 C5 -179.6(8) . . . . ?
C2 N1 C6 C7 178.7(9) . . . . ?
Zn1 N1 C6 C7 -0.5(11) . . . . ?
O3 C7 C6 N1 179.1(10) . . . . ?
O4 C7 C6 N1 -4.1(14) . . . . ?
O3 C7 C6 C5 -1.9(17) . . . . ?
O4 C7 C6 C5 174.9(11) . . . . ?
N1 C6 C5 C4 1.0(16) . . . . ?
C7 C6 C5 C4 -177.9(11) . . . . ?
C6 C5 C4 C3 -1.2(18) . . . . ?
C5 C4 C3 C2 0.8(18) . . . . ?
C6 N1 C2 C3 0.0(15) . . . . ?
Zn1 N1 C2 C3 179.2(8) . . . . ?
C6 N1 C2 C1 178.2(9) . . . . ?
Zn1 N1 C2 C1 -2.6(12) . . . . ?
C4 C3 C2 N1 -0.2(16) . . . . ?
C4 C3 C2 C1 -178.2(11) . . . . ?
Zn1 O1 C1 O2 -175.9(10) . . . . ?
Zn1 O1 C1 C2 5.0(12) . . . . ?
N1 C2 C1 O2 178.8(10) . . . . ?
C3 C2 C1 O2 -3.2(17) . . . . ?
N1 C2 C1 O1 -2.0(14) . . . . ?
C3 C2 C1 O1 176.0(11) . . . . ?
C75 C74 N13 C78 0.2(16) . . . . ?
C73 C74 N13 C78 -178.9(9) . . . . ?
C75 C74 N13 Zn4 179.8(9) . . . . ?
C73 C74 N13 Zn4 0.8(12) . . . . ?
Zn4 O35 C73 O34 178.0(11) . . . . ?
Zn4 O35 C73 C74 -1.4(14) . . . . ?
N13 C74 C73 O34 -179.0(11) . . . . ?
C75 C74 C73 O34 2.0(18) . . . . ?
N13 C74 C73 O35 0.5(15) . . . . ?
C75 C74 C73 O35 -178.6(11) . . . . ?
N13 C74 C75 C76 -2.1(17) . . . . ?
C73 C74 C75 C76 176.8(11) . . . . ?
C74 C75 C76 C77 3.0(18) . . . . ?
C75 C76 C77 C78 -2.0(17) . . . . ?
C74 N13 C78 C77 0.9(15) . . . . ?
Zn4 N13 C78 C77 -178.8(8) . . . . ?
C74 N13 C78 C79 -178.9(9) . . . . ?
Zn4 N13 C78 C79 1.5(12) . . . . ?
C76 C77 C78 N13 0.0(16) . . . . ?
C76 C77 C78 C79 179.8(10) . . . . ?
Zn4 O32 C79 O33 174.8(10) . . . . ?
Zn4 O32 C79 C78 -5.0(12) . . . . ?
N13 C78 C79 O32 2.8(14) . . . . ?
C77 C78 C79 O32 -177.0(11) . . . . ?
N13 C78 C79 O33 -177.0(10) . . . . ?
C77 C78 C79 O33 3.2(16) . . . . ?
Zn4 O36 C80 O37 178.3(11) . . . . ?
Zn4 O36 C80 C81 -0.7(13) . . . . ?
C85 N14 C81 C82 -2.9(15) . . . . ?
Zn4 N14 C81 C82 175.9(8) . . . . ?
C85 N14 C81 C80 -180.0(9) . . . . ?
Zn4 N14 C81 C80 -1.1(12) . . . . ?
O37 C80 C81 N14 -177.9(11) . . . . ?
O36 C80 C81 N14 1.2(14) . . . . ?
O37 C80 C81 C82 5.2(18) . . . . ?
O36 C80 C81 C82 -175.7(11) . . . . ?
N14 C81 C82 C83 1.3(17) . . . . ?
C80 C81 C82 C83 178.0(11) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
C81 N14 C85 C84 3.3(16) . . . . ?
Zn4 N14 C85 C84 -175.5(8) . . . . ?
C81 N14 C85 C86 179.3(9) . . . . ?
Zn4 N14 C85 C86 0.5(12) . . . . ?
C83 C84 C85 N14 -2.0(17) . . . . ?
C83 C84 C85 C86 -177.6(11) . . . . ?
Zn4 O39 C86 O38 176.2(11) . . . . ?
Zn4 O39 C86 C85 -2.1(12) . . . . ?
N14 C85 C86 O38 -177.3(11) . . . . ?
C84 C85 C86 O38 -1.4(18) . . . . ?
N14 C85 C86 O39 1.2(14) . . . . ?
C84 C85 C86 O39 177.1(11) . . . . ?
Zn2 O20 C32 O21 176.0(10) . . . . ?
Zn2 O20 C32 C33 0.7(13) . . . . ?
C37 N6 C33 C34 -0.1(15) . . . . ?
Zn2 N6 C33 C34 -177.9(8) . . . . ?
C37 N6 C33 C32 -177.9(9) . . . . ?
Zn2 N6 C33 C32 4.4(11) . . . . ?
O21 C32 C33 N6 -178.9(10) . . . . ?
O20 C32 C33 N6 -3.2(14) . . . . ?
O21 C32 C33 C34 3.6(17) . . . . ?
O20 C32 C33 C34 179.2(11) . . . . ?
N6 C33 C34 C35 -0.3(16) . . . . ?
C32 C33 C34 C35 177.1(11) . . . . ?
C33 C34 C35 C36 -0.1(18) . . . . ?
C34 C35 C36 C37 0.9(18) . . . . ?
C33 N6 C37 C36 1.0(16) . . . . ?
Zn2 N6 C37 C36 178.8(8) . . . . ?
C33 N6 C37 C38 -177.9(9) . . . . ?
Zn2 N6 C37 C38 -0.1(12) . . . . ?
C35 C36 C37 N6 -1.4(17) . . . . ?
C35 C36 C37 C38 177.3(11) . . . . ?
Zn2 O23 C38 O22 -179.5(10) . . . . ?
Zn2 O23 C38 C37 -0.7(12) . . . . ?
N6 C37 C38 O23 0.6(15) . . . . ?
C36 C37 C38 O23 -178.2(11) . . . . ?
N6 C37 C38 O22 179.5(10) . . . . ?
C36 C37 C38 O22 0.6(18) . . . . ?
Zn2 O19 C31 O18 178.9(10) . . . . ?
Zn2 O19 C31 C30 -3.0(13) . . . . ?
C26 N5 C30 C29 -0.7(15) . . . . ?
Zn2 N5 C30 C29 -179.3(8) . . . . ?
C26 N5 C30 C31 -179.2(9) . . . . ?
Zn2 N5 C30 C31 2.3(11) . . . . ?
O18 C31 C30 N5 178.8(10) . . . . ?
O19 C31 C30 N5 0.6(14) . . . . ?
O18 C31 C30 C29 0.5(17) . . . . ?
O19 C31 C30 C29 -177.7(10) . . . . ?
C27 C28 C29 C30 -2.2(17) . . . . ?
N5 C30 C29 C28 1.7(16) . . . . ?
C31 C30 C29 C28 -180.0(10) . . . . ?
C29 C28 C27 C26 1.6(17) . . . . ?
C30 N5 C26 C27 0.1(15) . . . . ?
Zn2 N5 C26 C27 178.7(8) . . . . ?
C30 N5 C26 C25 -178.8(9) . . . . ?
Zn2 N5 C26 C25 -0.3(12) . . . . ?
C28 C27 C26 N5 -0.6(16) . . . . ?
C28 C27 C26 C25 178.3(10) . . . . ?
Zn2 O16 C25 O17 176.3(10) . . . . ?
Zn2 O16 C25 C26 -3.8(12) . . . . ?
N5 C26 C25 O16 3.0(14) . . . . ?
C27 C26 C25 O16 -176.0(11) . . . . ?
N5 C26 C25 O17 -177.1(9) . . . . ?
C27 C26 C25 O17 3.9(16) . . . . ?
Zn3 O30 C62 O31 -177.8(10) . . . . ?
Zn3 O30 C62 C61 2.6(14) . . . . ?
C57 N10 C61 C60 1.4(15) . . . . ?
Zn3 N10 C61 C60 176.8(8) . . . . ?
C57 N10 C61 C62 179.8(9) . . . . ?
Zn3 N10 C61 C62 -4.7(12) . . . . ?
O30 C62 C61 N10 1.0(15) . . . . ?
O31 C62 C61 N10 -178.6(11) . . . . ?
O30 C62 C61 C60 179.3(11) . . . . ?
O31 C62 C61 C60 -0.3(18) . . . . ?
N10 C61 C60 C59 -0.1(16) . . . . ?
C62 C61 C60 C59 -178.3(11) . . . . ?
C61 C60 C59 C58 0.0(18) . . . . ?
C60 C59 C58 C57 -1.1(18) . . . . ?
C61 N10 C57 C58 -2.5(16) . . . . ?
Zn3 N10 C57 C58 -178.1(8) . . . . ?
C61 N10 C57 C56 179.3(9) . . . . ?
Zn3 N10 C57 C56 3.7(12) . . . . ?
C59 C58 C57 N10 2.3(17) . . . . ?
C59 C58 C57 C56 -179.8(12) . . . . ?
Zn3 O28 C56 O29 179.7(12) . . . . ?
Zn3 O28 C56 C57 5.3(14) . . . . ?
N10 C57 C56 O29 179.0(11) . . . . ?
C58 C57 C56 O29 1.0(19) . . . . ?
N10 C57 C56 O28 -6.0(15) . . . . ?
C58 C57 C56 O28 176.0(12) . . . . ?
Zn3 O25 C55 O24 -176.6(10) . . . . ?
Zn3 O25 C55 C54 4.6(13) . . . . ?
C50 N9 C54 C53 -1.1(16) . . . . ?
Zn3 N9 C54 C53 179.5(8) . . . . ?
C50 N9 C54 C55 -178.3(9) . . . . ?
Zn3 N9 C54 C55 2.3(12) . . . . ?
O25 C55 C54 N9 -4.8(15) . . . . ?
O24 C55 C54 N9 176.3(10) . . . . ?
O25 C55 C54 C53 178.3(12) . . . . ?
O24 C55 C54 C53 -0.7(18) . . . . ?
N9 C54 C53 C52 0.2(18) . . . . ?
C55 C54 C53 C52 177.0(12) . . . . ?
C54 C53 C52 C51 0.7(19) . . . . ?
C53 C52 C51 C50 -0.6(18) . . . . ?
C54 N9 C50 C51 1.2(15) . . . . ?
Zn3 N9 C50 C51 -179.5(8) . . . . ?
C54 N9 C50 C49 179.2(10) . . . . ?
Zn3 N9 C50 C49 -1.5(12) . . . . ?
C52 C51 C50 N9 -0.3(16) . . . . ?
C52 C51 C50 C49 -178.0(11) . . . . ?
Zn3 O27 C49 O26 -179.7(12) . . . . ?
Zn3 O27 C49 C50 1.5(15) . . . . ?
N9 C50 C49 O27 -0.1(16) . . . . ?
C51 C50 C49 O27 177.8(12) . . . . ?
N9 C50 C49 O26 -179.0(12) . . . . ?
C51 C50 C49 O26 -1.1(19) . . . . ?
C16 C17 C18 C19 2.9(18) . . . . ?
C20 C17 C18 C19 -176.4(11) . . . . ?
C15 N3 C19 C18 2(2) . . . . ?
C17 C18 C19 N3 -3(2) . . . . ?
C19 N3 C15 C16 0(2) . . . . ?
C18 C17 C16 C15 -1.2(18) . . . . ?
C20 C17 C16 C15 178.2(11) . . . . ?
N3 C15 C16 C17 0(2) . . . . ?
C23 C24 C20 C21 1(3) . . . . ?
C23 C24 C20 C17 -179.5(16) . . . . ?
C16 C17 C20 C24 -177.6(14) . . . . ?
C18 C17 C20 C24 1.8(19) . . . . ?
C16 C17 C20 C21 1.7(17) . . . . ?
C18 C17 C20 C21 -179.0(12) . . . . ?
C24 C20 C21 C22 2(2) . . . . ?
C17 C20 C21 C22 -177.3(13) . . . . ?
C23 N4 C22 C21 -1(3) . . . . ?
C20 C21 C22 N4 -2(2) . . . . ?
C22 N4 C23 C24 4(3) . . . . ?
C20 C24 C23 N4 -4(3) . . . . ?
C39 N7 C43 C42 1(2) . . . . ?
N7 C43 C42 C41 0.8(19) . . . . ?
C43 C42 C41 C40 -1.5(17) . . . . ?
C43 C42 C41 C44 178.2(11) . . . . ?
C42 C41 C40 C39 0.8(17) . . . . ?
C44 C41 C40 C39 -178.9(11) . . . . ?
C43 N7 C39 C40 -2(2) . . . . ?
C41 C40 C39 N7 0.7(19) . . . . ?
C40 C41 C44 C48 -169.3(12) . . . . ?
C42 C41 C44 C48 11.0(16) . . . . ?
C40 C41 C44 C45 12.6(16) . . . . ?
C42 C41 C44 C45 -167.0(11) . . . . ?
C45 C44 C48 C47 -1(2) . . . . ?
C41 C44 C48 C47 -178.9(12) . . . . ?
C46 N8 C47 C48 4(2) . . . . ?
C44 C48 C47 N8 -2(2) . . . . ?
C47 N8 C46 C45 -2(2) . . . . ?
N8 C46 C45 C44 -1(2) . . . . ?
C48 C44 C45 C46 2(2) . . . . ?
C41 C44 C45 C46 -179.6(12) . . . . ?
C95 N16 C94 C93 -2(2) . . . . ?
N16 C94 C93 C92 1(2) . . . . ?
C94 C93 C92 C96 -1(2) . . . . ?
C94 C93 C92 C89 177.3(12) . . . . ?
C93 C92 C96 C95 2.6(19) . . . . ?
C89 C92 C96 C95 -175.9(12) . . . . ?
C94 N16 C95 C96 3(2) . . . . ?
C92 C96 C95 N16 -4(2) . . . . ?
C93 C92 C89 C90 175.1(12) . . . . ?
C96 C92 C89 C90 -6.5(17) . . . . ?
C93 C92 C89 C88 -6.7(17) . . . . ?
C96 C92 C89 C88 171.7(12) . . . . ?
C90 C89 C88 C87 -1.6(18) . . . . ?
C92 C89 C88 C87 -179.9(11) . . . . ?
C91 N15 C87 C88 4(2) . . . . ?
C89 C88 C87 N15 0(2) . . . . ?
C87 N15 C91 C90 -4(2) . . . . ?
C88 C89 C90 C91 0.7(18) . . . . ?
C92 C89 C90 C91 178.9(11) . . . . ?
N15 C91 C90 C89 2(2) . . . . ?
C64 C65 C66 C67 0.4(18) . . . . ?
C68 C65 C66 C67 179.3(11) . . . . ?
C65 C66 C67 N11 0(2) . . . . ?
C63 N11 C67 C66 0(2) . . . . ?
C67 N11 C63 C64 -1(2) . . . . ?
C66 C65 C64 C63 -1.4(18) . . . . ?
C68 C65 C64 C63 179.7(11) . . . . ?
N11 C63 C64 C65 2(2) . . . . ?
C66 C65 C68 C69 -164.6(11) . . . . ?
C64 C65 C68 C69 14.3(16) . . . . ?
C66 C65 C68 C72 15.1(17) . . . . ?
C64 C65 C68 C72 -166.0(11) . . . . ?
C69 C68 C72 C71 -2.3(18) . . . . ?
C65 C68 C72 C71 178.0(11) . . . . ?
C70 N12 C71 C72 0(2) . . . . ?
C68 C72 C71 N12 0(2) . . . . ?
C71 N12 C70 C69 3(2) . . . . ?
C72 C68 C69 C70 4.7(17) . . . . ?
C65 C68 C69 C70 -175.6(11) . . . . ?
N12 C70 C69 C68 -5(2) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -3.113
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 1043718'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 N4 O20 Zn'
_chemical_formula_weight         914.09

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.6100(7)
_cell_length_b                   12.0306(9)
_cell_length_c                   15.6789(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.640(4)
_cell_angle_gamma                90.00
_cell_volume                     1978.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18632
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7225
_reflns_number_gt                5546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.0000P)²+40.0000P] 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         7225
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_ref         0.2653
_refine_ls_wR_factor_gt          0.2626
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_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 0.79196(10) 0.50793(10) 0.79262(7) 0.0327(3) Uani 1 1 d . . .
O4 O 0.9319(6) 0.6181(6) 0.7521(4) 0.0390(16) Uani 1 1 d . . .
O3 O 1.0267(7) 0.6547(7) 0.6393(5) 0.050(2) Uani 1 1 d . . .
O2 O 0.6241(7) 0.3927(7) 0.7650(5) 0.049(2) Uani 1 1 d . . .
O7 O 0.6655(7) 0.6341(6) 0.8352(4) 0.0431(18) Uani 1 1 d . . .
O8 O 0.5587(7) 0.6666(6) 0.9457(5) 0.050(2) Uani 1 1 d . . .
O5 O 0.9354(7) 0.3738(6) 0.8197(5) 0.0464(19) Uani 1 1 d . . .
O6 O 1.0348(8) 0.2730(7) 0.9300(6) 0.064(3) Uani 1 1 d . . .
O1 O 0.4955(7) 0.3124(7) 0.6564(5) 0.052(2) Uani 1 1 d . . .
N2 N 0.8043(6) 0.4812(6) 0.9208(5) 0.0253(16) Uani 1 1 d . . .
N1 N 0.7569(6) 0.4948(6) 0.6626(4) 0.0234(15) Uani 1 1 d . . .
C8 C 0.9571(9) 0.3448(8) 0.8980(7) 0.038(2) Uani 1 1 d . . .
C9 C 0.8839(9) 0.4042(8) 0.9580(6) 0.034(2) Uani 1 1 d . . .
C10 C 0.8943(11) 0.3841(9) 1.0451(7) 0.050(3) Uani 1 1 d . . .
H10 H 0.9521 0.3316 1.0710 0.060 Uiso 1 1 calc R . .
C11 C 0.8190(12) 0.4420(10) 1.0939(8) 0.056(3) Uani 1 1 d . . .
H11 H 0.8258 0.4301 1.1530 0.067 Uiso 1 1 calc R . .
C12 C 0.7330(11) 0.5183(9) 1.0532(7) 0.047(3) Uani 1 1 d . . .
H12 H 0.6787 0.5564 1.0844 0.056 Uiso 1 1 calc R . .
C13 C 0.7280(9) 0.5375(8) 0.9664(6) 0.033(2) Uani 1 1 d . . .
C14 C 0.6430(9) 0.6211(8) 0.9109(6) 0.032(2) Uani 1 1 d . . .
C7 C 0.9391(9) 0.6136(8) 0.6731(6) 0.036(2) Uani 1 1 d . . .
C6 C 0.8348(9) 0.5511(8) 0.6174(6) 0.031(2) Uani 1 1 d . . .
C5 C 0.8149(11) 0.5485(10) 0.5289(7) 0.050(3) Uani 1 1 d . . .
H5 H 0.8691 0.5857 0.4971 0.060 Uiso 1 1 calc R . .
C4 C 0.7113(10) 0.4886(11) 0.4885(7) 0.052(3) Uani 1 1 d . . .
H4 H 0.6928 0.4895 0.4286 0.063 Uiso 1 1 calc R . .
C3 C 0.6341(10) 0.4269(10) 0.5354(7) 0.047(3) Uani 1 1 d . . .
H3 H 0.5666 0.3842 0.5083 0.056 Uiso 1 1 calc R . .
C2 C 0.6632(10) 0.4325(9) 0.6248(7) 0.041(3) Uani 1 1 d . . .
C1 C 0.5863(10) 0.3740(9) 0.6863(8) 0.042(3) Uani 1 1 d . . .
N4 N 1.2789(8) 0.9692(10) 0.6800(6) 0.057(3) Uani 1 1 d . . .
H4A H 1.3520 0.9639 0.6630 0.068 Uiso 1 1 calc R . .
N3 N 0.6867(8) 1.0028(8) 0.8179(6) 0.044(2) Uani 1 1 d . . .
H3A H 0.6127 1.0062 0.8338 0.053 Uiso 1 1 calc R . .
C23 C 1.2216(11) 1.0633(11) 0.6748(8) 0.056(3) Uani 1 1 d . . .
H23 H 1.2594 1.1245 0.6528 0.067 Uiso 1 1 calc R . .
C24 C 1.1029(11) 1.0746(10) 0.7020(8) 0.056(3) Uani 1 1 d . . .
H24 H 1.0619 1.1432 0.6983 0.068 Uiso 1 1 calc R . .
C20 C 1.0461(8) 0.9833(8) 0.7346(6) 0.034(2) Uani 1 1 d . . .
C21 C 1.1111(10) 0.8808(9) 0.7369(9) 0.055(3) Uani 1 1 d . . .
H21 H 1.0743 0.8167 0.7554 0.066 Uiso 1 1 calc R . .
C22 C 1.2269(11) 0.8770(11) 0.7119(9) 0.062(4) Uani 1 1 d . . .
H22 H 1.2723 0.8107 0.7165 0.075 Uiso 1 1 calc R . .
C17 C 0.9185(8) 0.9904(8) 0.7639(6) 0.034(2) Uani 1 1 d . . .
C16 C 0.8512(9) 0.8945(9) 0.7804(7) 0.042(3) Uani 1 1 d . . .
H16 H 0.8846 0.8244 0.7725 0.051 Uiso 1 1 calc R . .
C15 C 0.7365(10) 0.9054(10) 0.8080(8) 0.051(3) Uani 1 1 d . . .
H15 H 0.6925 0.8419 0.8201 0.062 Uiso 1 1 calc R . .
C19 C 0.7447(10) 1.0948(10) 0.8046(7) 0.049(3) Uani 1 1 d . . .
H19 H 0.7057 1.1625 0.8125 0.059 Uiso 1 1 calc R . .
C18 C 0.8675(9) 1.0935(9) 0.7778(7) 0.042(3) Uani 1 1 d . . .
H18 H 0.9112 1.1589 0.7701 0.050 Uiso 1 1 calc R . .
O14 O 0.7116(8) 1.1768(7) 0.5702(7) 0.064(2) Uani 1 1 d . . .
H14 H 0.7741 1.1990 0.5502 0.096 Uiso 1 1 calc R . .
O13 O 0.5114(7) 1.0809(6) 0.6287(5) 0.050(2) Uani 1 1 d . . .
H13 H 0.4429 1.0711 0.5978 0.075 Uiso 1 1 calc R . .
O12 O 0.4877(7) 0.8630(7) 0.6345(6) 0.057(2) Uani 1 1 d . . .
H12A H 0.4308 0.8496 0.5944 0.086 Uiso 1 1 calc R . .
C35 C 0.7094(11) 1.0638(10) 0.5690(7) 0.047(3) Uani 1 1 d . . .
C34 C 0.8009(9) 0.9967(10) 0.5444(7) 0.047(3) Uani 1 1 d . . .
H34 H 0.8724 1.0279 0.5260 0.057 Uiso 1 1 calc R . .
C33 C 0.7878(13) 0.8799(12) 0.5469(9) 0.066(4) Uani 1 1 d . . .
H33 H 0.8495 0.8339 0.5294 0.079 Uiso 1 1 calc R . .
C32 C 0.6842(11) 0.8359(9) 0.5751(8) 0.050(3) Uani 1 1 d . . .
H32 H 0.6744 0.7591 0.5762 0.060 Uiso 1 1 calc R . .
C31 C 0.5927(10) 0.9038(9) 0.6025(7) 0.044(3) Uani 1 1 d . . .
C36 C 0.6027(8) 1.0181(9) 0.5994(7) 0.036(2) Uani 1 1 d . . .
O11 O 0.2444(8) 1.1951(6) 0.8876(6) 0.056(2) Uani 1 1 d . . .
H11A H 0.1773 1.2190 0.9003 0.085 Uiso 1 1 calc R . .
O10 O 0.4556(7) 1.0862(6) 0.8511(6) 0.051(2) Uani 1 1 d . . .
H10A H 0.4769 1.1443 0.8765 0.076 Uiso 1 1 calc R . .
O9 O 0.4888(7) 0.8728(6) 0.8849(6) 0.058(2) Uani 1 1 d . . .
H9 H 0.4822 0.8049 0.8846 0.087 Uiso 1 1 calc R . .
C29 C 0.2578(9) 1.0866(8) 0.9107(7) 0.037(2) Uani 1 1 d . . .
C28 C 0.1680(9) 1.0256(9) 0.9496(7) 0.043(3) Uani 1 1 d . . .
H28 H 0.0951 1.0608 0.9624 0.052 Uiso 1 1 calc R . .
C27 C 0.1867(10) 0.9157(9) 0.9687(7) 0.044(3) Uani 1 1 d . . .
H27 H 0.1274 0.8772 0.9954 0.053 Uiso 1 1 calc R . .
C26 C 0.2942(9) 0.8603(9) 0.9483(7) 0.044(3) Uani 1 1 d . . .
H26 H 0.3063 0.7852 0.9610 0.053 Uiso 1 1 calc R . .
C25 C 0.3829(8) 0.9186(8) 0.9089(7) 0.035(2) Uani 1 1 d . . .
C30 C 0.3665(8) 1.0322(8) 0.8921(7) 0.034(2) Uani 1 1 d . . .
O17 O 0.4931(7) 0.6551(7) 0.6847(5) 0.057(2) Uani 1 1 d . . .
O16 O 0.9287(8) 0.2532(7) 0.5207(6) 0.064(2) Uani 1 1 d . . .
O19 O 0.2934(8) 0.3357(8) 0.7398(6) 0.067(2) Uani 1 1 d . . .
O20 O 0.5246(9) 0.2887(7) 0.8943(6) 0.069(3) Uani 1 1 d . . .
O15 O 0.9572(8) 0.6481(8) 0.3322(5) 0.065(2) Uani 1 1 d . . .
O18 O 0.2650(8) 0.5768(9) 0.7165(5) 0.069(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.021(7) . ?
Zn1 N1 2.023(7) . ?
Zn1 O4 2.156(7) . ?
Zn1 O7 2.195(7) . ?
Zn1 O5 2.215(7) . ?
Zn1 O2 2.248(7) . ?
O4 C7 1.253(12) . ?
O3 C7 1.240(11) . ?
O2 C1 1.259(13) . ?
O7 C14 1.256(11) . ?
O8 C14 1.243(11) . ?
O5 C8 1.265(12) . ?
O6 C8 1.246(11) . ?
O1 C1 1.249(13) . ?
N2 C9 1.328(11) . ?
N2 C13 1.341(12) . ?
N1 C2 1.313(13) . ?
N1 C6 1.350(11) . ?
C8 C9 1.489(14) . ?
C9 C10 1.374(14) . ?
C10 C11 1.376(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.531(12) . ?
C7 C6 1.505(14) . ?
C6 C5 1.372(14) . ?
C5 C4 1.386(15) . ?
C5 H5 0.9300 . ?
C4 C3 1.394(15) . ?
C4 H4 0.9300 . ?
C3 C2 1.390(15) . ?
C3 H3 0.9300 . ?
C2 C1 1.525(13) . ?
N4 C23 1.282(15) . ?
N4 C22 1.366(16) . ?
N4 H4A 0.8600 . ?
N3 C19 1.299(14) . ?
N3 C15 1.304(14) . ?
N3 H3A 0.8600 . ?
C23 C24 1.396(15) . ?
C23 H23 0.9300 . ?
C24 C20 1.386(14) . ?
C24 H24 0.9300 . ?
C20 C21 1.411(14) . ?
C20 C17 1.496(12) . ?
C21 C22 1.346(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17 C18 1.384(14) . ?
C17 C16 1.401(13) . ?
C16 C15 1.358(14) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C19 C18 1.428(14) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
O14 C35 1.360(13) . ?
O14 H14 0.8200 . ?
O13 C36 1.362(11) . ?
O13 H13 0.8200 . ?
O12 C31 1.378(13) . ?
O12 H12A 0.8200 . ?
C35 C34 1.362(15) . ?
C35 C36 1.404(14) . ?
C34 C33 1.413(18) . ?
C34 H34 0.9300 . ?
C33 C32 1.352(17) . ?
C33 H33 0.9300 . ?
C32 C31 1.386(15) . ?
C32 H32 0.9300 . ?
C31 C36 1.380(15) . ?
O11 C29 1.357(11) . ?
O11 H11A 0.8200 . ?
O10 C30 1.381(10) . ?
O10 H10A 0.8200 . ?
O9 C25 1.354(11) . ?
O9 H9 0.8200 . ?
C29 C30 1.394(12) . ?
C29 C28 1.413(13) . ?
C28 C27 1.363(14) . ?
C28 H28 0.9300 . ?
C27 C26 1.399(14) . ?
C27 H27 0.9300 . ?
C26 C25 1.390(13) . ?
C26 H26 0.9300 . ?
C25 C30 1.398(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 164.8(3) . . ?
N2 Zn1 O4 116.5(3) . . ?
N1 Zn1 O4 77.4(3) . . ?
N2 Zn1 O7 76.0(3) . . ?
N1 Zn1 O7 109.4(3) . . ?
O4 Zn1 O7 98.3(3) . . ?
N2 Zn1 O5 75.7(3) . . ?
N1 Zn1 O5 98.8(3) . . ?
O4 Zn1 O5 91.2(3) . . ?
O7 Zn1 O5 151.5(3) . . ?
N2 Zn1 O2 91.4(3) . . ?
N1 Zn1 O2 74.7(3) . . ?
O4 Zn1 O2 152.1(3) . . ?
O7 Zn1 O2 89.0(3) . . ?
O5 Zn1 O2 95.1(3) . . ?
C7 O4 Zn1 114.3(6) . . ?
C1 O2 Zn1 115.2(6) . . ?
C14 O7 Zn1 114.4(5) . . ?
C8 O5 Zn1 114.0(6) . . ?
C9 N2 C13 120.9(8) . . ?
C9 N2 Zn1 119.3(6) . . ?
C13 N2 Zn1 119.7(6) . . ?
C2 N1 C6 122.1(8) . . ?
C2 N1 Zn1 120.8(6) . . ?
C6 N1 Zn1 117.1(6) . . ?
O6 C8 O5 126.5(10) . . ?
O6 C8 C9 117.1(9) . . ?
O5 C8 C9 116.4(8) . . ?
N2 C9 C10 120.6(9) . . ?
N2 C9 C8 114.5(8) . . ?
C10 C9 C8 124.9(8) . . ?
C9 C10 C11 119.8(9) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 118.6(10) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.6(10) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N2 C13 C12 120.4(9) . . ?
N2 C13 C14 112.3(8) . . ?
C12 C13 C14 127.2(9) . . ?
O8 C14 O7 127.7(9) . . ?
O8 C14 C13 116.2(8) . . ?
O7 C14 C13 116.1(8) . . ?
O3 C7 O4 124.5(10) . . ?
O3 C7 C6 118.9(9) . . ?
O4 C7 C6 116.5(8) . . ?
N1 C6 C5 120.4(9) . . ?
N1 C6 C7 113.6(8) . . ?
C5 C6 C7 125.9(9) . . ?
C6 C5 C4 117.7(10) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C4 C3 121.6(10) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C2 C3 C4 116.6(10) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
N1 C2 C3 121.4(9) . . ?
N1 C2 C1 114.7(9) . . ?
C3 C2 C1 123.8(10) . . ?
O1 C1 O2 126.0(10) . . ?
O1 C1 C2 119.4(10) . . ?
O2 C1 C2 114.6(9) . . ?
C23 N4 C22 121.8(10) . . ?
C23 N4 H4A 119.1 . . ?
C22 N4 H4A 119.1 . . ?
C19 N3 C15 122.5(9) . . ?
C19 N3 H3A 118.8 . . ?
C15 N3 H3A 118.8 . . ?
N4 C23 C24 120.5(11) . . ?
N4 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C20 C24 C23 119.8(10) . . ?
C20 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C20 C21 117.7(9) . . ?
C24 C20 C17 122.1(9) . . ?
C21 C20 C17 120.2(9) . . ?
C22 C21 C20 119.1(11) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 N4 121.0(11) . . ?
C21 C22 H22 119.5 . . ?
N4 C22 H22 119.5 . . ?
C18 C17 C16 119.1(9) . . ?
C18 C17 C20 119.5(9) . . ?
C16 C17 C20 121.3(9) . . ?
C15 C16 C17 119.0(10) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N3 C15 C16 121.5(10) . . ?
N3 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N3 C19 C18 120.9(10) . . ?
N3 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C17 C18 C19 116.8(9) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C35 O14 H14 109.5 . . ?
C36 O13 H13 109.5 . . ?
C31 O12 H12A 109.5 . . ?
O14 C35 C34 125.8(10) . . ?
O14 C35 C36 113.6(9) . . ?
C34 C35 C36 120.6(11) . . ?
C35 C34 C33 120.2(10) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C32 C33 C34 119.2(11) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C32 C31 120.8(11) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
O12 C31 C36 116.0(9) . . ?
O12 C31 C32 123.0(10) . . ?
C36 C31 C32 121.0(10) . . ?
O13 C36 C31 118.5(9) . . ?
O13 C36 C35 123.2(9) . . ?
C31 C36 C35 118.2(9) . . ?
C29 O11 H11A 109.5 . . ?
C30 O10 H10A 109.5 . . ?
C25 O9 H9 109.5 . . ?
O11 C29 C30 116.9(8) . . ?
O11 C29 C28 124.4(9) . . ?
C30 C29 C28 118.7(9) . . ?
C27 C28 C29 120.9(9) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C25 C26 C27 119.4(9) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
O9 C25 C26 124.3(9) . . ?
O9 C25 C30 115.5(8) . . ?
C26 C25 C30 120.2(8) . . ?
O10 C30 C29 121.5(8) . . ?
O10 C30 C25 118.2(8) . . ?
C29 C30 C25 120.1(8) . . ?

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
N2 Zn1 O4 C7 165.1(6) . . . . ?
N1 Zn1 O4 C7 -8.3(7) . . . . ?
O7 Zn1 O4 C7 -116.4(7) . . . . ?
O5 Zn1 O4 C7 90.5(7) . . . . ?
O2 Zn1 O4 C7 -12.8(10) . . . . ?
N2 Zn1 O2 C1 -174.0(8) . . . . ?
N1 Zn1 O2 C1 -0.4(7) . . . . ?
O4 Zn1 O2 C1 4.1(12) . . . . ?
O7 Zn1 O2 C1 110.0(8) . . . . ?
O5 Zn1 O2 C1 -98.2(8) . . . . ?
N2 Zn1 O7 C14 -10.9(7) . . . . ?
N1 Zn1 O7 C14 154.2(7) . . . . ?
O4 Zn1 O7 C14 -126.3(7) . . . . ?
O5 Zn1 O7 C14 -18.1(11) . . . . ?
O2 Zn1 O7 C14 80.8(7) . . . . ?
N2 Zn1 O5 C8 -0.1(7) . . . . ?
N1 Zn1 O5 C8 -165.6(7) . . . . ?
O4 Zn1 O5 C8 117.0(7) . . . . ?
O7 Zn1 O5 C8 7.1(11) . . . . ?
O2 Zn1 O5 C8 -90.3(7) . . . . ?
N1 Zn1 N2 C9 70.7(13) . . . . ?
O4 Zn1 N2 C9 -84.0(7) . . . . ?
O7 Zn1 N2 C9 -176.4(7) . . . . ?
O5 Zn1 N2 C9 0.1(7) . . . . ?
O2 Zn1 N2 C9 95.0(7) . . . . ?
N1 Zn1 N2 C13 -106.3(12) . . . . ?
O4 Zn1 N2 C13 99.0(7) . . . . ?
O7 Zn1 N2 C13 6.6(7) . . . . ?
O5 Zn1 N2 C13 -176.9(7) . . . . ?
O2 Zn1 N2 C13 -81.9(7) . . . . ?
N2 Zn1 N1 C2 25.3(15) . . . . ?
O4 Zn1 N1 C2 -177.8(8) . . . . ?
O7 Zn1 N1 C2 -83.3(7) . . . . ?
O5 Zn1 N1 C2 93.0(7) . . . . ?
O2 Zn1 N1 C2 0.0(7) . . . . ?
N2 Zn1 N1 C6 -153.7(9) . . . . ?
O4 Zn1 N1 C6 3.2(6) . . . . ?
O7 Zn1 N1 C6 97.7(7) . . . . ?
O5 Zn1 N1 C6 -86.0(7) . . . . ?
O2 Zn1 N1 C6 -179.0(7) . . . . ?
Zn1 O5 C8 O6 -178.7(10) . . . . ?
Zn1 O5 C8 C9 0.1(12) . . . . ?
C13 N2 C9 C10 -3.1(15) . . . . ?
Zn1 N2 C9 C10 -180.0(8) . . . . ?
C13 N2 C9 C8 176.9(8) . . . . ?
Zn1 N2 C9 C8 0.0(11) . . . . ?
O6 C8 C9 N2 178.8(10) . . . . ?
O5 C8 C9 N2 -0.1(13) . . . . ?
O6 C8 C9 C10 -1.2(16) . . . . ?
O5 C8 C9 C10 179.9(11) . . . . ?
N2 C9 C10 C11 1.9(18) . . . . ?
C8 C9 C10 C11 -178.1(11) . . . . ?
C9 C10 C11 C12 0.9(19) . . . . ?
C10 C11 C12 C13 -2.4(19) . . . . ?
C9 N2 C13 C12 1.5(15) . . . . ?
Zn1 N2 C13 C12 178.3(8) . . . . ?
C9 N2 C13 C14 -179.3(8) . . . . ?
Zn1 N2 C13 C14 -2.4(11) . . . . ?
C11 C12 C13 N2 1.3(17) . . . . ?
C11 C12 C13 C14 -177.8(11) . . . . ?
Zn1 O7 C14 O8 -165.9(9) . . . . ?
Zn1 O7 C14 C13 12.9(11) . . . . ?
N2 C13 C14 O8 171.4(9) . . . . ?
C12 C13 C14 O8 -9.4(16) . . . . ?
N2 C13 C14 O7 -7.6(13) . . . . ?
C12 C13 C14 O7 171.6(11) . . . . ?
Zn1 O4 C7 O3 -166.9(8) . . . . ?
Zn1 O4 C7 C6 11.4(10) . . . . ?
C2 N1 C6 C5 2.7(14) . . . . ?
Zn1 N1 C6 C5 -178.3(8) . . . . ?
C2 N1 C6 C7 -177.6(8) . . . . ?
Zn1 N1 C6 C7 1.4(10) . . . . ?
O3 C7 C6 N1 169.6(9) . . . . ?
O4 C7 C6 N1 -8.9(12) . . . . ?
O3 C7 C6 C5 -10.8(15) . . . . ?
O4 C7 C6 C5 170.8(10) . . . . ?
N1 C6 C5 C4 1.4(16) . . . . ?
C7 C6 C5 C4 -178.2(11) . . . . ?
C6 C5 C4 C3 -4.1(19) . . . . ?
C5 C4 C3 C2 2.7(19) . . . . ?
C6 N1 C2 C3 -4.2(15) . . . . ?
Zn1 N1 C2 C3 176.8(8) . . . . ?
C6 N1 C2 C1 179.2(8) . . . . ?
Zn1 N1 C2 C1 0.3(11) . . . . ?
C4 C3 C2 N1 1.5(16) . . . . ?
C4 C3 C2 C1 177.7(10) . . . . ?
Zn1 O2 C1 O1 179.6(9) . . . . ?
Zn1 O2 C1 C2 0.6(11) . . . . ?
N1 C2 C1 O1 -179.7(9) . . . . ?
C3 C2 C1 O1 3.9(16) . . . . ?
N1 C2 C1 O2 -0.6(13) . . . . ?
C3 C2 C1 O2 -177.1(10) . . . . ?
C22 N4 C23 C24 0(2) . . . . ?
N4 C23 C24 C20 0(2) . . . . ?
C23 C24 C20 C21 -1.5(18) . . . . ?
C23 C24 C20 C17 -179.4(11) . . . . ?
C24 C20 C21 C22 3.4(19) . . . . ?
C17 C20 C21 C22 -178.6(11) . . . . ?
C20 C21 C22 N4 -4(2) . . . . ?
C23 N4 C22 C21 2(2) . . . . ?
C24 C20 C17 C18 -14.9(16) . . . . ?
C21 C20 C17 C18 167.1(11) . . . . ?
C24 C20 C17 C16 167.1(11) . . . . ?
C21 C20 C17 C16 -10.8(16) . . . . ?
C18 C17 C16 C15 1.2(16) . . . . ?
C20 C17 C16 C15 179.2(10) . . . . ?
C19 N3 C15 C16 -2.1(19) . . . . ?
C17 C16 C15 N3 1.3(18) . . . . ?
C15 N3 C19 C18 0.2(18) . . . . ?
C16 C17 C18 C19 -2.9(16) . . . . ?
C20 C17 C18 C19 179.1(9) . . . . ?
N3 C19 C18 C17 2.3(17) . . . . ?
O14 C35 C34 C33 179.4(12) . . . . ?
C36 C35 C34 C33 1.9(18) . . . . ?
C35 C34 C33 C32 -1.0(19) . . . . ?
C34 C33 C32 C31 -0.9(19) . . . . ?
C33 C32 C31 O12 -177.8(11) . . . . ?
C33 C32 C31 C36 1.9(18) . . . . ?
O12 C31 C36 O13 1.1(15) . . . . ?
C32 C31 C36 O13 -178.7(10) . . . . ?
O12 C31 C36 C35 178.7(10) . . . . ?
C32 C31 C36 C35 -1.1(16) . . . . ?
O14 C35 C36 O13 -1.1(16) . . . . ?
C34 C35 C36 O13 176.7(10) . . . . ?
O14 C35 C36 C31 -178.6(10) . . . . ?
C34 C35 C36 C31 -0.8(17) . . . . ?
O11 C29 C28 C27 178.0(11) . . . . ?
C30 C29 C28 C27 -0.1(17) . . . . ?
C29 C28 C27 C26 -1.4(18) . . . . ?
C28 C27 C26 C25 0.5(18) . . . . ?
C27 C26 C25 O9 -178.6(11) . . . . ?
C27 C26 C25 C30 1.8(17) . . . . ?
O11 C29 C30 O10 -0.7(16) . . . . ?
C28 C29 C30 O10 177.5(10) . . . . ?
O11 C29 C30 C25 -175.9(10) . . . . ?
C28 C29 C30 C25 2.4(16) . . . . ?
O9 C25 C30 O10 1.8(15) . . . . ?
C26 C25 C30 O10 -178.6(10) . . . . ?
O9 C25 C30 C29 177.1(10) . . . . ?
C26 C25 C30 C29 -3.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_Complex7
_database_code_depnum_ccdc_archive 'CCDC 1043719'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H54 N4 O20 Zn'
_chemical_formula_weight         1060.31

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   35.4376(15)
_cell_length_b                   14.2504(6)
_cell_length_c                   20.2796(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.902(2)
_cell_angle_gamma                90
_cell_volume                     9849.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             4432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43157
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             8612
_reflns_number_gt                5372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=exp[0.2142(sinθ/λ)²)]/[σ²(Fo²)+(0.0972P)²+12.3650P] where P=(0.0000Fo²+1.0000Fc²)'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8613
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03279(2) 0.74746(3) 0.07292(3) 0.0551(2) Uani 1 1 d . . . . .
N1 N 0.05434(9) 0.6274(2) 0.04501(16) 0.0446(8) Uani 1 1 d . . . . .
N2 N 0.01051(9) 0.8677(2) 0.09775(17) 0.0494(8) Uani 1 1 d . . . . .
O4 O 0.07450(8) 0.7963(2) 0.01824(15) 0.0576(7) Uani 1 1 d . . . . .
O5 O -0.01821(9) 0.7714(2) -0.01385(15) 0.0609(8) Uani 1 1 d . . . . .
O3 O 0.11438(9) 0.7412(2) -0.04167(18) 0.0671(9) Uani 1 1 d . . . . .
O7 O 0.07303(9) 0.7828(2) 0.17394(15) 0.0683(9) Uani 1 1 d . . . . .
O9 O 0.14825(10) 0.7395(2) 0.25200(18) 0.0746(10) Uani 1 1 d . . . . .
H9 H 0.1269 0.7505 0.2247 0.112 Uiso 1 1 calc R U . . .
O1 O 0.00423(9) 0.6342(2) 0.11849(17) 0.0691(9) Uani 1 1 d . . . . .
C2 C 0.04243(11) 0.5451(3) 0.0632(2) 0.0507(10) Uani 1 1 d . . . . .
C6 C 0.08001(10) 0.6329(3) 0.0081(2) 0.0461(10) Uani 1 1 d . . . . .
O2 O 0.00156(10) 0.4783(3) 0.1256(2) 0.0851(11) Uani 1 1 d . . . . .
N3 N 0.17345(11) 0.9622(3) 0.1918(2) 0.0667(10) Uani 1 1 d . . . . .
H3A H 0.1490 0.9633 0.1694 0.080 Uiso 1 1 calc R U . . .
C17 C 0.25113(12) 0.9571(3) 0.2626(2) 0.0529(10) Uani 1 1 d . . . . .
O6 O -0.06500(10) 0.8773(2) -0.05461(18) 0.0855(11) Uani 1 1 d . . . . .
C47 C 0.17248(14) 1.0436(3) -0.0551(2) 0.0613(12) Uani 1 1 d . . . . .
H47 H 0.1514 1.0819 -0.0761 0.074 Uiso 1 1 calc R U . . .
C32 C 0.24457(13) 0.6986(3) 0.2234(2) 0.0555(11) Uani 1 1 d . . . . .
C37 C 0.21481(12) 0.7133(3) 0.2571(2) 0.0533(10) Uani 1 1 d . . . . .
C8 C -0.03652(12) 0.8468(3) -0.0098(2) 0.0570(11) Uani 1 1 d . . . . .
C3 C 0.05633(13) 0.4618(3) 0.0439(3) 0.0642(12) Uani 1 1 d . . . . .
H3 H 0.0477 0.4044 0.0559 0.077 Uiso 1 1 calc R U . . .
C41 C 0.26818(14) 0.8722(3) 0.0426(2) 0.0627(12) Uani 1 1 d . . . . .
H41 H 0.2647 0.8084 0.0489 0.075 Uiso 1 1 calc R U . . .
C40 C 0.23548(13) 0.9282(3) 0.0090(2) 0.0528(11) Uani 1 1 d . . . . .
C39 C 0.19710(13) 0.8914(3) -0.0151(2) 0.0565(11) Uani 1 1 d . . . . .
H39 H 0.1928 0.8278 -0.0097 0.068 Uiso 1 1 calc R U . . .
C34 C 0.29326(13) 0.7004(3) 0.3336(2) 0.0626(12) Uani 1 1 d . . . . .
C1 C 0.01385(13) 0.5535(4) 0.1064(2) 0.0604(12) Uani 1 1 d . . . . .
O11 O 0.12849(9) 0.9164(2) -0.06991(18) 0.0734(9) Uani 1 1 d . . . . .
H11A H 0.1280 0.8596 -0.0635 0.110 Uiso 1 1 calc R U . . .
C45 C 0.24169(12) 1.0249(3) -0.0009(2) 0.0507(11) Uani 1 1 d . . . . .
O10 O 0.33067(10) 0.6958(3) 0.37559(18) 0.0892(11) Uani 1 1 d . . . . .
H10A H 0.3463 0.6947 0.3523 0.134 Uiso 1 1 calc R U . . .
O12 O 0.28455(10) 1.1546(2) 0.0112(2) 0.0783(10) Uani 1 1 d . . . . .
H12A H 0.3075 1.1660 0.0133 0.117 Uiso 1 1 calc R U . . .
C36 C 0.22559(13) 0.7179(3) 0.3291(2) 0.0592(11) Uani 1 1 d . . . . .
H36 H 0.2062 0.7253 0.3517 0.071 Uiso 1 1 calc R U . . .
C10 C -0.03658(14) 0.9881(4) 0.0692(3) 0.0733(14) Uani 1 1 d . . . . .
H10 H -0.0589 1.0137 0.0392 0.088 Uiso 1 1 calc R U . . .
C9 C -0.02115(11) 0.9041(3) 0.0544(2) 0.0523(10) Uani 1 1 d . . . . .
C5 C 0.09535(12) 0.5522(3) -0.0116(2) 0.0596(12) Uani 1 1 d . . . . .
H5 H 0.1136 0.5557 -0.0369 0.072 Uiso 1 1 calc R U . . .
C4 C 0.08343(14) 0.4663(3) 0.0065(3) 0.0696(13) Uani 1 1 d . . . . .
H4 H 0.0936 0.4114 -0.0066 0.083 Uiso 1 1 calc R U . . .
C23 C 0.39391(13) 0.9596(4) 0.2655(3) 0.0684(13) Uani 1 1 d . . . . .
C28 C 0.17533(13) 0.7224(3) 0.2170(2) 0.0599(12) Uani 1 1 d . . . . .
C44 C 0.28061(14) 1.0621(3) 0.0232(2) 0.0587(11) Uani 1 1 d . . . . .
C38 C 0.16618(14) 0.9481(3) -0.0462(2) 0.0572(11) Uani 1 1 d . . . . .
C16 C 0.23933(14) 0.9613(3) 0.1916(2) 0.0642(12) Uani 1 1 d . . . . .
H16 H 0.2579 0.9624 0.1671 0.077 Uiso 1 1 calc R U . . .
C14 C 0.06416(15) 0.8579(4) 0.1996(3) 0.0795(15) Uani 1 1 d . . . . .
C7 C 0.09060(12) 0.7317(3) -0.0069(2) 0.0496(10) Uani 1 1 d . . . . .
C20 C 0.29345(12) 0.9549(3) 0.3031(2) 0.0618(12) Uani 1 1 d . . . . .
H20A H 0.2977 0.8997 0.3322 0.074 Uiso 1 1 calc R U . . .
H20B H 0.2986 1.0094 0.3329 0.074 Uiso 1 1 calc R U . . .
C33 C 0.28433(13) 0.6939(3) 0.2639(2) 0.0578(11) Uani 1 1 d . . . . .
H33 H 0.3043 0.6864 0.2427 0.069 Uiso 1 1 calc R U . . .
N4 N 0.44643(13) 0.9753(4) 0.1907(2) 0.0833(13) Uani 1 1 d . . . . .
H4A H 0.4636 0.9802 0.1681 0.100 Uiso 1 1 calc R U . . .
C21 C 0.32324(13) 0.9537(4) 0.2613(3) 0.0699(13) Uani 1 1 d . . . . .
H21A H 0.3190 0.8985 0.2322 0.084 Uiso 1 1 calc R U . . .
H21B H 0.3195 1.0087 0.2320 0.084 Uiso 1 1 calc R U . . .
C30 C 0.19568(17) 0.6974(4) 0.1143(2) 0.0749(14) Uani 1 1 d . . . . .
H30 H 0.1892 0.6912 0.0669 0.090 Uiso 1 1 calc R U . . .
C12 C 0.01499(14) 0.9959(4) 0.1739(3) 0.0739(14) Uani 1 1 d . . . . .
H12 H 0.0278 1.0269 0.2141 0.089 Uiso 1 1 calc R U . . .
C11 C -0.01804(15) 1.0329(4) 0.1295(3) 0.0813(16) Uani 1 1 d . . . . .
H11 H -0.0281 1.0894 0.1403 0.098 Uiso 1 1 calc R U . . .
C43 C 0.31086(14) 1.0058(4) 0.0559(3) 0.0652(12) Uani 1 1 d . . . . .
H43 H 0.3360 1.0308 0.0719 0.078 Uiso 1 1 calc R U . . .
C19 C 0.18340(14) 0.9586(3) 0.2599(3) 0.0700(13) Uani 1 1 d . . . . .
H19 H 0.1640 0.9577 0.2828 0.084 Uiso 1 1 calc R U . . .
C31 C 0.23380(16) 0.6897(3) 0.1512(2) 0.0686(13) Uani 1 1 d . . . . .
H31 H 0.2530 0.6784 0.1288 0.082 Uiso 1 1 calc R U . . .
C46 C 0.20889(14) 1.0809(3) -0.0335(2) 0.0594(11) Uani 1 1 d . . . . .
H46 H 0.2124 1.1445 -0.0402 0.071 Uiso 1 1 calc R U . . .
C15 C 0.20037(15) 0.9640(4) 0.1580(3) 0.0724(14) Uani 1 1 d . . . . .
H15 H 0.1926 0.9671 0.1103 0.087 Uiso 1 1 calc R U . . .
C13 C 0.02873(13) 0.9105(3) 0.1567(2) 0.0612(12) Uani 1 1 d . . . . .
C18 C 0.22189(13) 0.9561(3) 0.2963(2) 0.0623(12) Uani 1 1 d . . . . .
H18 H 0.2286 0.9538 0.3439 0.075 Uiso 1 1 calc R U . . .
O8 O 0.08279(13) 0.8924(3) 0.2553(2) 0.1270(19) Uani 1 1 d . . . . .
C29 C 0.16576(17) 0.7147(4) 0.1465(3) 0.0783(15) Uani 1 1 d . . . . .
H29 H 0.1398 0.7210 0.1205 0.094 Uiso 1 1 calc R U . . .
C42 C 0.30458(14) 0.9105(4) 0.0658(3) 0.0681(13) Uani 1 1 d . . . . .
H42 H 0.3256 0.8729 0.0884 0.082 Uiso 1 1 calc R U . . .
C35 C 0.26359(14) 0.7119(4) 0.3665(2) 0.0665(12) Uani 1 1 d . . . . .
H35 H 0.2700 0.7154 0.4140 0.080 Uiso 1 1 calc R U . . .
C24 C 0.40892(17) 0.8830(4) 0.2434(3) 0.0889(17) Uani 1 1 d . . . . .
H24 H 0.4017 0.8238 0.2548 0.107 Uiso 1 1 calc R U . . .
C25 C 0.43488(17) 0.8911(5) 0.2043(3) 0.0945(18) Uani 1 1 d . . . . .
H25 H 0.4442 0.8377 0.1876 0.113 Uiso 1 1 calc R U . . .
C22 C 0.36439(14) 0.9529(5) 0.3072(3) 0.0865(16) Uani 1 1 d . . . . .
H22A H 0.3688 0.8955 0.3339 0.104 Uiso 1 1 calc R U . . .
H22B H 0.3680 1.0054 0.3388 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4326(2) 1.0494(5) 0.2103(5) 0.124(3) Uani 1 1 d . . . . .
H26 H 0.4407 1.1078 0.1989 0.148 Uiso 1 1 calc R U . . .
C27 C 0.4059(2) 1.0445(5) 0.2482(4) 0.119(3) Uani 1 1 d . . . . .
H27 H 0.3960 1.0993 0.2620 0.143 Uiso 1 1 calc R U . . .
O13 O 0.10428(11) 0.9585(3) 0.09604(19) 0.0863(10) Uiso 1 1 d . . . . .
O14 O 0.35660(11) 1.2164(3) 0.01173(19) 0.0874(10) Uiso 1 1 d . . . . .
O15 O -0.11054(11) 0.8170(3) -0.1804(2) 0.0934(11) Uiso 1 1 d . . . . .
O16 O 0.00154(13) 0.2840(3) 0.1357(2) 0.1113(13) Uiso 1 1 d . . . . .
O17 O -0.10158(16) 0.9251(4) -0.2872(3) 0.1411(18) Uiso 1 1 d . . . . .
O18 O 0.5000 1.2317(11) 0.2500 0.263(6) Uiso 1 2 d S . P . .
O19 O 0.0000 1.1960(11) 0.2500 0.262(6) Uiso 1 2 d S . P . .
O20 O 0.0886(3) 0.7702(5) 0.3664(4) 0.237(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.008(3) . ?
Zn1 N1 2.017(3) . ?
Zn1 O5 2.176(3) . ?
Zn1 O4 2.190(3) . ?
Zn1 O7 2.210(3) . ?
Zn1 O1 2.235(3) . ?
N1 C2 1.333(5) . ?
N1 C6 1.329(5) . ?
N2 C9 1.326(5) . ?
N2 C13 1.340(5) . ?
O4 C7 1.261(5) . ?
O5 C8 1.270(5) . ?
O3 C7 1.246(5) . ?
O7 C14 1.266(6) . ?
O9 C28 1.364(6) . ?
O1 C1 1.243(6) . ?
C2 C3 1.381(6) . ?
C2 C1 1.515(6) . ?
C6 C5 1.377(6) . ?
C6 C7 1.509(6) . ?
O2 C1 1.257(6) . ?
N3 C15 1.318(6) . ?
N3 C19 1.330(6) . ?
C17 C16 1.384(6) . ?
C17 C18 1.389(6) . ?
C17 C20 1.500(6) . ?
O6 C8 1.238(5) . ?
C47 C46 1.353(6) . ?
C47 C38 1.398(6) . ?
C32 C31 1.414(6) . ?
C32 C37 1.421(6) . ?
C32 C33 1.425(6) . ?
C37 C36 1.406(6) . ?
C37 C28 1.419(6) . ?
C8 C9 1.506(6) . ?
C3 C4 1.380(7) . ?
C41 C42 1.361(7) . ?
C41 C40 1.419(6) . ?
C40 C39 1.414(6) . ?
C40 C45 1.418(6) . ?
C39 C38 1.368(6) . ?
C34 C33 1.364(6) . ?
C34 O10 1.367(5) . ?
C34 C35 1.400(6) . ?
O11 C38 1.366(5) . ?
C45 C46 1.416(6) . ?
C45 C44 1.433(6) . ?
O12 C44 1.354(5) . ?
C36 C35 1.355(6) . ?
C10 C11 1.376(7) . ?
C10 C9 1.383(6) . ?
C5 C4 1.377(6) . ?
C23 C24 1.343(7) . ?
C23 C27 1.359(8) . ?
C23 C22 1.518(7) . ?
C28 C29 1.380(7) . ?
C44 C43 1.358(6) . ?
C16 C15 1.363(7) . ?
C14 O8 1.244(6) . ?
C14 C13 1.515(6) . ?
C20 C21 1.524(6) . ?
N4 C26 1.274(8) . ?
N4 C25 1.322(7) . ?
C21 C22 1.500(7) . ?
C30 C31 1.358(7) . ?
C30 C29 1.411(7) . ?
C12 C11 1.372(7) . ?
C12 C13 1.390(6) . ?
C43 C42 1.399(7) . ?
C19 C18 1.362(7) . ?
C24 C25 1.374(7) . ?
C26 C27 1.374(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 178.28(13) . . ?
N2 Zn1 O5 76.86(12) . . ?
N1 Zn1 O5 101.55(12) . . ?
N2 Zn1 O4 102.83(13) . . ?
N1 Zn1 O4 76.53(12) . . ?
O5 Zn1 O4 93.84(12) . . ?
N2 Zn1 O7 76.77(12) . . ?
N1 Zn1 O7 104.82(12) . . ?
O5 Zn1 O7 153.62(12) . . ?
O4 Zn1 O7 92.48(12) . . ?
N2 Zn1 O1 105.02(13) . . ?
N1 Zn1 O1 75.68(13) . . ?
O5 Zn1 O1 94.45(12) . . ?
O4 Zn1 O1 152.07(12) . . ?
O7 Zn1 O1 91.82(13) . . ?
C2 N1 C6 121.6(3) . . ?
C2 N1 Zn1 119.7(3) . . ?
C6 N1 Zn1 118.6(3) . . ?
C9 N2 C13 121.8(4) . . ?
C9 N2 Zn1 119.1(3) . . ?
C13 N2 Zn1 119.0(3) . . ?
C7 O4 Zn1 114.5(3) . . ?
C8 O5 Zn1 113.9(3) . . ?
C14 O7 Zn1 113.8(3) . . ?
C1 O1 Zn1 114.0(3) . . ?
N1 C2 C3 120.9(4) . . ?
N1 C2 C1 113.8(4) . . ?
C3 C2 C1 125.3(4) . . ?
N1 C6 C5 120.0(4) . . ?
N1 C6 C7 114.5(3) . . ?
C5 C6 C7 125.5(4) . . ?
C15 N3 C19 121.2(4) . . ?
C16 C17 C18 117.2(4) . . ?
C16 C17 C20 122.8(4) . . ?
C18 C17 C20 119.9(4) . . ?
C46 C47 C38 120.9(4) . . ?
C31 C32 C37 119.1(4) . . ?
C31 C32 C33 122.4(4) . . ?
C37 C32 C33 118.5(4) . . ?
C36 C37 C28 122.5(4) . . ?
C36 C37 C32 118.7(4) . . ?
C28 C37 C32 118.8(4) . . ?
O6 C8 O5 125.3(4) . . ?
O6 C8 C9 118.3(4) . . ?
O5 C8 C9 116.4(4) . . ?
C4 C3 C2 118.2(4) . . ?
C42 C41 C40 120.8(4) . . ?
C39 C40 C41 122.6(4) . . ?
C39 C40 C45 118.9(4) . . ?
C41 C40 C45 118.5(4) . . ?
C38 C39 C40 120.9(4) . . ?
C33 C34 O10 123.5(4) . . ?
C33 C34 C35 120.7(4) . . ?
O10 C34 C35 115.8(4) . . ?
O1 C1 O2 126.2(4) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 C2 117.0(4) . . ?
C46 C45 C40 118.3(4) . . ?
C46 C45 C44 122.7(4) . . ?
C40 C45 C44 118.9(4) . . ?
C35 C36 C37 121.5(4) . . ?
C11 C10 C9 118.3(4) . . ?
N2 C9 C10 120.5(4) . . ?
N2 C9 C8 113.6(3) . . ?
C10 C9 C8 125.9(4) . . ?
C6 C5 C4 119.4(4) . . ?
C3 C4 C5 119.9(4) . . ?
C24 C23 C27 117.2(5) . . ?
C24 C23 C22 122.1(5) . . ?
C27 C23 C22 120.7(5) . . ?
O9 C28 C29 123.1(4) . . ?
O9 C28 C37 116.2(4) . . ?
C29 C28 C37 120.8(5) . . ?
O12 C44 C43 123.8(4) . . ?
O12 C44 C45 115.9(4) . . ?
C43 C44 C45 120.4(4) . . ?
O11 C38 C39 123.3(4) . . ?
O11 C38 C47 116.8(4) . . ?
C39 C38 C47 119.8(4) . . ?
C15 C16 C17 119.9(4) . . ?
O8 C14 O7 125.3(4) . . ?
O8 C14 C13 118.5(5) . . ?
O7 C14 C13 116.2(4) . . ?
O3 C7 O4 126.9(4) . . ?
O3 C7 C6 117.4(4) . . ?
O4 C7 C6 115.8(4) . . ?
C17 C20 C21 115.9(4) . . ?
C34 C33 C32 120.4(4) . . ?
C26 N4 C25 121.3(5) . . ?
C22 C21 C20 111.0(4) . . ?
C31 C30 C29 121.3(5) . . ?
C11 C12 C13 117.9(4) . . ?
C12 C11 C10 121.2(4) . . ?
C44 C43 C42 120.5(5) . . ?
N3 C19 C18 120.3(4) . . ?
C30 C31 C32 120.6(5) . . ?
C47 C46 C45 121.1(4) . . ?
N3 C15 C16 121.1(5) . . ?
N2 C13 C12 120.3(4) . . ?
N2 C13 C14 114.1(4) . . ?
C12 C13 C14 125.6(4) . . ?
C19 C18 C17 120.3(5) . . ?
C28 C29 C30 119.4(5) . . ?
C41 C42 C43 120.9(4) . . ?
C36 C35 C34 120.2(4) . . ?
C23 C24 C25 120.9(5) . . ?
N4 C25 C24 119.4(6) . . ?
C21 C22 C23 110.8(4) . . ?
N4 C26 C27 121.1(6) . . ?
C23 C27 C26 120.1(6) . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1043721'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 N4 O13 Zn'
_chemical_formula_weight         685.94

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'
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'
H H 0.0000 0.0000 '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                   9.4470(2)
_cell_length_b                   11.2899(3)
_cell_length_c                   14.6544(4)
_cell_angle_alpha                99.037(2)
_cell_angle_beta                 101.948(2)
_cell_angle_gamma                94.145(2)
_cell_volume                     1501.22(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10210
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5161
_reflns_number_gt                4135
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.1000P)²+0.3680P] 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         5161
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36804(3) 0.04750(3) 0.22094(2) 0.04368(16) Uani 1 1 d . . .
O1 O 0.2072(2) 0.16208(19) 0.16387(15) 0.0523(5) Uani 1 1 d . . .
O2 O 0.0805(2) 0.1986(2) 0.02669(17) 0.0555(6) Uani 1 1 d . . .
O3 O 0.5509(2) -0.2477(2) 0.09884(18) 0.0600(6) Uani 1 1 d . . .
O4 O 0.5049(2) -0.10181(18) 0.20740(15) 0.0493(5) Uani 1 1 d . . .
O6 O 0.5464(2) 0.18730(18) 0.25723(15) 0.0478(5) Uani 1 1 d . . .
O5 O 0.6961(2) 0.30529(19) 0.38275(17) 0.0546(6) Uani 1 1 d . . .
O13 O 0.1122(3) -0.1132(3) 0.3851(2) 0.0801(8) Uani 1 1 d . . .
O7 O 0.1960(2) -0.0746(2) 0.26121(17) 0.0589(6) Uani 1 1 d . . .
N1 N 0.3220(2) -0.01667(19) 0.08107(17) 0.0358(5) Uani 1 1 d . . .
N2 N 0.3970(2) 0.09083(18) 0.36358(17) 0.0365(5) Uani 1 1 d . . .
C13 C 0.3107(3) 0.0386(2) 0.4106(2) 0.0412(6) Uani 1 1 d . . .
C1 C 0.1660(3) 0.1414(2) 0.0758(2) 0.0426(6) Uani 1 1 d . . .
C6 C 0.3857(3) -0.1108(2) 0.0478(2) 0.0393(6) Uani 1 1 d . . .
C9 C 0.5075(3) 0.1736(2) 0.4096(2) 0.0387(6) Uani 1 1 d . . .
C2 C 0.2262(3) 0.0351(2) 0.0233(2) 0.0377(6) Uani 1 1 d . . .
C8 C 0.5922(3) 0.2264(2) 0.3447(2) 0.0406(6) Uani 1 1 d . . .
C14 C 0.1961(3) -0.0579(3) 0.3474(2) 0.0501(7) Uani 1 1 d . . .
C7 C 0.4906(3) -0.1587(2) 0.1241(2) 0.0428(6) Uani 1 1 d . . .
C10 C 0.5352(4) 0.2063(3) 0.5072(2) 0.0503(7) Uani 1 1 d . . .
H10 H 0.6139 0.2621 0.5392 0.060 Uiso 1 1 calc R . .
C3 C 0.1917(3) -0.0076(3) -0.0726(2) 0.0486(7) Uani 1 1 d . . .
H3A H 0.1247 0.0281 -0.1127 0.058 Uiso 1 1 calc R . .
C5 C 0.3554(3) -0.1570(3) -0.0481(2) 0.0489(7) Uani 1 1 d . . .
H5 H 0.4000 -0.2225 -0.0712 0.059 Uiso 1 1 calc R . .
C11 C 0.4449(4) 0.1552(3) 0.5562(2) 0.0554(8) Uani 1 1 d . . .
H11 H 0.4606 0.1777 0.6216 0.066 Uiso 1 1 calc R . .
C12 C 0.3299(3) 0.0699(3) 0.5074(2) 0.0478(7) Uani 1 1 d . . .
H12 H 0.2673 0.0347 0.5393 0.057 Uiso 1 1 calc R . .
C4 C 0.2577(4) -0.1044(3) -0.1091(2) 0.0540(8) Uani 1 1 d . . .
H4A H 0.2365 -0.1336 -0.1739 0.065 Uiso 1 1 calc R . .
N4 N 0.2239(4) 0.5327(4) 0.0258(3) 0.0710(9) Uani 1 1 d . . .
N3 N 0.0083(3) 0.2266(3) 0.4992(2) 0.0585(7) Uani 1 1 d . . .
C25 C 0.3055(5) 0.4440(4) 0.0388(3) 0.0736(11) Uani 1 1 d . . .
H25 H 0.3120 0.3863 -0.0125 0.088 Uiso 1 1 calc R . .
C17 C 0.1414(3) 0.3806(3) 0.4099(2) 0.0472(7) Uani 1 1 d . . .
C16 C 0.0697(3) 0.2697(3) 0.3608(2) 0.0505(7) Uani 1 1 d . . .
H16 H 0.0682 0.2465 0.2968 0.061 Uiso 1 1 calc R . .
C23 C 0.3705(3) 0.5236(2) 0.2045(2) 0.0455(7) Uani 1 1 d . . .
C22 C 0.4483(3) 0.5151(3) 0.3042(3) 0.0524(8) Uani 1 1 d . . .
H22A H 0.4648 0.5947 0.3432 0.063 Uiso 1 1 calc R . .
H22B H 0.5424 0.4866 0.3028 0.063 Uiso 1 1 calc R . .
C15 C 0.0014(3) 0.1947(3) 0.4071(3) 0.0551(8) Uani 1 1 d . . .
H15 H -0.0496 0.1217 0.3741 0.066 Uiso 1 1 calc R . .
C21 C 0.3610(3) 0.4295(3) 0.3488(3) 0.0548(8) Uani 1 1 d . . .
H21A H 0.3454 0.3502 0.3094 0.066 Uiso 1 1 calc R . .
H21B H 0.4189 0.4225 0.4102 0.066 Uiso 1 1 calc R . .
C24 C 0.3811(4) 0.4369(3) 0.1288(3) 0.0605(9) Uani 1 1 d . . .
H24 H 0.4386 0.3746 0.1385 0.073 Uiso 1 1 calc R . .
C27 C 0.2857(4) 0.6143(3) 0.1866(3) 0.0624(9) Uani 1 1 d . . .
H27 H 0.2776 0.6741 0.2361 0.075 Uiso 1 1 calc R . .
C20 C 0.2148(3) 0.4670(3) 0.3617(3) 0.0563(8) Uani 1 1 d . . .
H20A H 0.2283 0.5473 0.3994 0.068 Uiso 1 1 calc R . .
H20B H 0.1533 0.4695 0.3004 0.068 Uiso 1 1 calc R . .
C18 C 0.1461(4) 0.4086(3) 0.5057(3) 0.0619(9) Uani 1 1 d . . .
H18 H 0.1948 0.4814 0.5406 0.074 Uiso 1 1 calc R . .
C19 C 0.0794(4) 0.3297(4) 0.5491(3) 0.0664(9) Uani 1 1 d . . .
H19 H 0.0838 0.3482 0.6138 0.080 Uiso 1 1 calc R . .
C26 C 0.2129(4) 0.6173(4) 0.0964(4) 0.0734(11) Uani 1 1 d . . .
H26 H 0.1554 0.6791 0.0847 0.088 Uiso 1 1 calc R . .
O11 O 0.95946(19) 0.76460(14) 0.16101(14) 0.0740(7) Uani 1 1 d G . .
H11A H 1.0241 0.8168 0.1978 0.111 Uiso 1 1 d G . .
H11B H 0.9470 0.7793 0.1049 0.111 Uiso 1 1 d G . .
O14 O 0.1998(2) 0.0502(2) 0.69468(15) 0.0703(7) Uani 1 1 d G . .
H14A H 0.1590 0.0714 0.7403 0.105 Uiso 1 1 d G . .
H14B H 0.2074 0.1085 0.6650 0.105 Uiso 1 1 d G . .
O10 O 0.82398(16) 0.41826(12) 0.25885(12) 0.0908(11) Uani 1 1 d G . .
O9 O 0.9686(3) 0.39682(15) 0.11642(17) 0.0666(7) Uani 1 1 d G . .
O12 O 0.74260(16) 0.63374(14) 0.21116(13) 0.0918(10) Uani 1 1 d G . .
H12A H 0.8091 0.6705 0.1917 0.138 Uiso 1 1 d G . .
H12B H 0.7755 0.5747 0.2352 0.138 Uiso 1 1 d G . .
H3 H -0.034(4) 0.183(4) 0.531(3) 0.074(12) Uiso 1 1 d . . .
H4 H 0.180(5) 0.544(4) -0.022(4) 0.087(16) Uiso 1 1 d . . .
H10A H 0.746(3) 0.407(2) 0.213(2) 0.028(7) Uiso 1 1 d . . .
H10B H 0.775(5) 0.380(4) 0.300(4) 0.095(14) Uiso 1 1 d . . .
H9A H 0.999(5) 0.330(5) 0.105(4) 0.105(17) Uiso 1 1 d . . .
H9B H 0.922(5) 0.388(4) 0.154(4) 0.079(14) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.009(2) . ?
Zn1 N2 2.026(2) . ?
Zn1 O6 2.1436(19) . ?
Zn1 O1 2.186(2) . ?
Zn1 O4 2.206(2) . ?
Zn1 O7 2.284(2) . ?
O1 C1 1.248(4) . ?
O2 C1 1.252(4) . ?
O3 C7 1.235(4) . ?
O4 C7 1.262(4) . ?
O6 C8 1.261(4) . ?
O5 C8 1.248(3) . ?
O13 C14 1.242(4) . ?
O7 C14 1.247(4) . ?
N1 C6 1.334(3) . ?
N1 C2 1.339(3) . ?
N2 C13 1.333(4) . ?
N2 C9 1.337(3) . ?
C13 C12 1.376(4) . ?
C13 C14 1.522(4) . ?
C1 C2 1.532(4) . ?
C6 C5 1.382(4) . ?
C6 C7 1.528(4) . ?
C9 C10 1.384(4) . ?
C9 C8 1.525(4) . ?
C2 C3 1.374(4) . ?
C10 C11 1.374(5) . ?
C10 H10 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9300 . ?
C5 C4 1.381(5) . ?
C5 H5 0.9300 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4A 0.9300 . ?
N4 C26 1.320(6) . ?
N4 C25 1.321(5) . ?
N4 H4 0.77(5) . ?
N3 C19 1.325(5) . ?
N3 C15 1.329(5) . ?
N3 H3 0.86(5) . ?
C25 C24 1.381(6) . ?
C25 H25 0.9300 . ?
C17 C18 1.381(5) . ?
C17 C16 1.392(4) . ?
C17 C20 1.500(4) . ?
C16 C15 1.369(5) . ?
C16 H16 0.9300 . ?
C23 C27 1.369(4) . ?
C23 C24 1.384(5) . ?
C23 C22 1.516(5) . ?
C22 C21 1.532(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 H15 0.9300 . ?
C21 C20 1.513(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24 0.9300 . ?
C27 C26 1.365(6) . ?
C27 H27 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 C19 1.364(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8501 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8501 . ?
O10 H10A 0.88(3) . ?
O10 H10B 0.97(5) . ?
O9 H9A 0.83(5) . ?
O9 H9B 0.78(5) . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 171.81(8) . . ?
N1 Zn1 O6 110.35(8) . . ?
N2 Zn1 O6 77.56(8) . . ?
N1 Zn1 O1 76.83(8) . . ?
N2 Zn1 O1 105.16(8) . . ?
O6 Zn1 O1 94.76(8) . . ?
N1 Zn1 O4 76.35(8) . . ?
N2 Zn1 O4 101.32(8) . . ?
O6 Zn1 O4 95.01(8) . . ?
O1 Zn1 O4 153.17(8) . . ?
N1 Zn1 O7 98.08(8) . . ?
N2 Zn1 O7 73.99(8) . . ?
O6 Zn1 O7 151.56(8) . . ?
O1 Zn1 O7 92.35(9) . . ?
O4 Zn1 O7 90.84(9) . . ?
C1 O1 Zn1 114.68(18) . . ?
C7 O4 Zn1 114.90(17) . . ?
C8 O6 Zn1 115.30(17) . . ?
C14 O7 Zn1 114.63(18) . . ?
C6 N1 C2 121.4(3) . . ?
C6 N1 Zn1 119.48(19) . . ?
C2 N1 Zn1 119.15(18) . . ?
C13 N2 C9 120.7(2) . . ?
C13 N2 Zn1 121.82(19) . . ?
C9 N2 Zn1 117.45(18) . . ?
N2 C13 C12 121.4(3) . . ?
N2 C13 C14 113.4(3) . . ?
C12 C13 C14 125.2(3) . . ?
O1 C1 O2 126.5(3) . . ?
O1 C1 C2 116.3(2) . . ?
O2 C1 C2 117.3(3) . . ?
N1 C6 C5 120.6(3) . . ?
N1 C6 C7 114.1(3) . . ?
C5 C6 C7 125.3(2) . . ?
N2 C9 C10 120.7(3) . . ?
N2 C9 C8 113.8(2) . . ?
C10 C9 C8 125.6(3) . . ?
N1 C2 C3 120.4(3) . . ?
N1 C2 C1 113.0(2) . . ?
C3 C2 C1 126.6(3) . . ?
O5 C8 O6 126.9(3) . . ?
O5 C8 C9 117.3(3) . . ?
O6 C8 C9 115.7(2) . . ?
O13 C14 O7 125.8(3) . . ?
O13 C14 C13 118.1(3) . . ?
O7 C14 C13 116.1(2) . . ?
O3 C7 O4 127.1(3) . . ?
O3 C7 C6 117.7(3) . . ?
O4 C7 C6 115.1(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C26 N4 C25 122.1(4) . . ?
C26 N4 H4 112(4) . . ?
C25 N4 H4 126(4) . . ?
C19 N3 C15 122.3(3) . . ?
C19 N3 H3 115(3) . . ?
C15 N3 H3 123(3) . . ?
N4 C25 C24 119.9(4) . . ?
N4 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C20 120.3(3) . . ?
C16 C17 C20 121.7(3) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C27 C23 C24 118.2(3) . . ?
C27 C23 C22 121.6(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C22 C21 112.0(2) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N3 C15 C16 119.7(3) . . ?
N3 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C20 C21 C22 115.2(3) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C27 C23 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C23 C27 H27 119.9 . . ?
C17 C20 C21 111.0(3) . . ?
C17 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C17 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 C18 120.1(4) . . ?
N3 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N4 C26 C27 120.2(4) . . ?
N4 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
H11A O11 H11B 109.5 . . ?
H14A O14 H14B 109.5 . . ?
H10A O10 H10B 93(3) . . ?
H9A O9 H9B 103(5) . . ?
H12A O12 H12B 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
N1 Zn1 O1 C1 -2.7(2) . . . . ?
N2 Zn1 O1 C1 -174.5(2) . . . . ?
O6 Zn1 O1 C1 107.1(2) . . . . ?
O4 Zn1 O1 C1 -3.9(3) . . . . ?
O7 Zn1 O1 C1 -100.4(2) . . . . ?
N1 Zn1 O4 C7 -1.83(19) . . . . ?
N2 Zn1 O4 C7 170.13(19) . . . . ?
O6 Zn1 O4 C7 -111.6(2) . . . . ?
O1 Zn1 O4 C7 -0.6(3) . . . . ?
O7 Zn1 O4 C7 96.3(2) . . . . ?
N1 Zn1 O6 C8 -174.06(18) . . . . ?
N2 Zn1 O6 C8 3.74(19) . . . . ?
O1 Zn1 O6 C8 108.24(19) . . . . ?
O4 Zn1 O6 C8 -96.77(19) . . . . ?
O7 Zn1 O6 C8 4.3(3) . . . . ?
N1 Zn1 O7 C14 179.4(2) . . . . ?
N2 Zn1 O7 C14 1.5(2) . . . . ?
O6 Zn1 O7 C14 0.9(3) . . . . ?
O1 Zn1 O7 C14 -103.6(2) . . . . ?
O4 Zn1 O7 C14 103.1(2) . . . . ?
N2 Zn1 N1 C6 -73.3(6) . . . . ?
O6 Zn1 N1 C6 91.4(2) . . . . ?
O1 Zn1 N1 C6 -178.3(2) . . . . ?
O4 Zn1 N1 C6 1.10(18) . . . . ?
O7 Zn1 N1 C6 -87.8(2) . . . . ?
N2 Zn1 N1 C2 105.8(6) . . . . ?
O6 Zn1 N1 C2 -89.49(19) . . . . ?
O1 Zn1 N1 C2 0.75(18) . . . . ?
O4 Zn1 N1 C2 -179.8(2) . . . . ?
O7 Zn1 N1 C2 91.28(19) . . . . ?
N1 Zn1 N2 C13 -17.1(7) . . . . ?
O6 Zn1 N2 C13 177.5(2) . . . . ?
O1 Zn1 N2 C13 85.9(2) . . . . ?
O4 Zn1 N2 C13 -89.8(2) . . . . ?
O7 Zn1 N2 C13 -2.2(2) . . . . ?
N1 Zn1 N2 C9 162.3(5) . . . . ?
O6 Zn1 N2 C9 -3.07(18) . . . . ?
O1 Zn1 N2 C9 -94.69(19) . . . . ?
O4 Zn1 N2 C9 89.63(19) . . . . ?
O7 Zn1 N2 C9 177.2(2) . . . . ?
C9 N2 C13 C12 1.6(4) . . . . ?
Zn1 N2 C13 C12 -179.0(2) . . . . ?
C9 N2 C13 C14 -176.9(2) . . . . ?
Zn1 N2 C13 C14 2.4(3) . . . . ?
Zn1 O1 C1 O2 -176.3(2) . . . . ?
Zn1 O1 C1 C2 3.9(3) . . . . ?
C2 N1 C6 C5 0.6(4) . . . . ?
Zn1 N1 C6 C5 179.7(2) . . . . ?
C2 N1 C6 C7 -179.4(2) . . . . ?
Zn1 N1 C6 C7 -0.4(3) . . . . ?
C13 N2 C9 C10 0.4(4) . . . . ?
Zn1 N2 C9 C10 -179.0(2) . . . . ?
C13 N2 C9 C8 -178.4(2) . . . . ?
Zn1 N2 C9 C8 2.2(3) . . . . ?
C6 N1 C2 C3 -0.4(4) . . . . ?
Zn1 N1 C2 C3 -179.4(2) . . . . ?
C6 N1 C2 C1 179.9(2) . . . . ?
Zn1 N1 C2 C1 0.9(3) . . . . ?
O1 C1 C2 N1 -3.3(3) . . . . ?
O2 C1 C2 N1 176.9(2) . . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
O2 C1 C2 C3 -2.8(4) . . . . ?
Zn1 O6 C8 O5 178.4(2) . . . . ?
Zn1 O6 C8 C9 -3.7(3) . . . . ?
N2 C9 C8 O5 179.2(2) . . . . ?
C10 C9 C8 O5 0.5(4) . . . . ?
N2 C9 C8 O6 1.2(3) . . . . ?
C10 C9 C8 O6 -177.6(3) . . . . ?
Zn1 O7 C14 O13 179.6(3) . . . . ?
Zn1 O7 C14 C13 -0.8(3) . . . . ?
N2 C13 C14 O13 178.7(3) . . . . ?
C12 C13 C14 O13 0.2(5) . . . . ?
N2 C13 C14 O7 -0.9(4) . . . . ?
C12 C13 C14 O7 -179.3(3) . . . . ?
Zn1 O4 C7 O3 -177.3(2) . . . . ?
Zn1 O4 C7 C6 2.1(3) . . . . ?
N1 C6 C7 O3 178.2(2) . . . . ?
C5 C6 C7 O3 -1.8(4) . . . . ?
N1 C6 C7 O4 -1.3(3) . . . . ?
C5 C6 C7 O4 178.6(3) . . . . ?
N2 C9 C10 C11 -2.0(4) . . . . ?
C8 C9 C10 C11 176.7(3) . . . . ?
N1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
N1 C6 C5 C4 -0.1(4) . . . . ?
C7 C6 C5 C4 180.0(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
N2 C13 C12 C11 -2.0(4) . . . . ?
C14 C13 C12 C11 176.4(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C26 N4 C25 C24 0.8(6) . . . . ?
C18 C17 C16 C15 2.8(5) . . . . ?
C20 C17 C16 C15 -178.5(3) . . . . ?
C27 C23 C22 C21 95.7(3) . . . . ?
C24 C23 C22 C21 -82.7(4) . . . . ?
C19 N3 C15 C16 0.2(5) . . . . ?
C17 C16 C15 N3 -2.3(5) . . . . ?
C23 C22 C21 C20 -62.7(4) . . . . ?
N4 C25 C24 C23 -0.1(5) . . . . ?
C27 C23 C24 C25 -0.6(5) . . . . ?
C22 C23 C24 C25 177.8(3) . . . . ?
C24 C23 C27 C26 0.7(5) . . . . ?
C22 C23 C27 C26 -177.7(3) . . . . ?
C18 C17 C20 C21 99.9(4) . . . . ?
C16 C17 C20 C21 -78.8(4) . . . . ?
C22 C21 C20 C17 -177.3(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C20 C17 C18 C19 -179.9(3) . . . . ?
C15 N3 C19 C18 1.5(5) . . . . ?
C17 C18 C19 N3 -0.9(6) . . . . ?
C25 N4 C26 C27 -0.7(6) . . . . ?
C23 C27 C26 N4 0.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.057
