# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1471023'
_audit_update_record             
;
2016-05-13 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Hg2 N12 O12, 4(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C54 H50 Hg2 N16 O13'

_chemical_formula_weight         1532.28

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'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.316(3)
_cell_length_b                   12.398(4)
_cell_length_c                   13.684(4)
_cell_angle_alpha                95.350(18)
_cell_angle_beta                 104.121(16)
_cell_angle_gamma                102.151(18)
_cell_volume                     1480.9(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8776
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    5.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2278
_exptl_absorpt_correction_T_max  0.4197
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_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            56705
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.70
_reflns_number_total             6816
_reflns_number_gt                5032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6816
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Hg1 Hg 0.38120(3) 0.74271(2) 0.726921(18) 0.03701(11) Uani 1 1 d . . .
N2 N 0.3584(6) 0.7850(5) 0.9626(4) 0.0364(13) Uani 1 1 d . . .
N3 N 0.5163(6) 0.7232(4) 0.8715(4) 0.0351(12) Uani 1 1 d . . .
N1 N -0.2628(6) 1.1927(5) 0.3997(4) 0.0361(13) Uani 1 1 d . . .
C15 C 0.6350(9) 0.6769(7) 0.8681(6) 0.0498(19) Uani 1 1 d . . .
H15 H 0.6632 0.6705 0.8076 0.060 Uiso 1 1 calc R . .
O1 O 0.6487(6) 0.8353(5) 0.6825(5) 0.0604(14) Uani 1 1 d . . .
C3 C -0.1137(8) 1.0930(6) 0.5543(5) 0.0378(16) Uani 1 1 d . . .
C2 C -0.0337(8) 1.1875(6) 0.5230(5) 0.0424(17) Uani 1 1 d . . .
H2 H 0.0696 1.2180 0.5534 0.051 Uiso 1 1 calc R . .
O2 O 0.7348(7) 0.7526(6) 0.5724(5) 0.0784(19) Uani 1 1 d . . .
C10 C 0.3898(7) 0.9468(5) 0.8714(5) 0.0328(14) Uani 1 1 d . . .
H10 H 0.4939 0.9665 0.9034 0.039 Uiso 1 1 calc R . .
C19 C 0.2775(7) 0.7663(6) 1.0395(5) 0.0374(16) Uani 1 1 d . . .
N6 N 0.1801(7) 0.5021(5) 0.7305(5) 0.0486(15) Uani 1 1 d . . .
N5 N 0.6392(7) 0.7506(6) 0.6212(5) 0.0483(16) Uani 1 1 d . . .
C11 C 0.2978(7) 0.8533(5) 0.8901(4) 0.0315(14) Uani 1 1 d . . .
O3 O 0.5336(6) 0.6661(5) 0.6122(4) 0.0599(14) Uani 1 1 d . . .
C14 C 0.4749(8) 0.7369(5) 0.9586(5) 0.0344(14) Uani 1 1 d . . .
C7 C 0.1021(8) 1.0540(6) 0.6856(5) 0.0399(16) Uani 1 1 d . . .
H7 H 0.1675 1.1178 0.6766 0.048 Uiso 1 1 calc R . .
C6 C -0.0416(8) 1.0333(6) 0.6328(5) 0.0410(16) Uani 1 1 d . . .
H6 H -0.1065 0.9726 0.6472 0.049 Uiso 1 1 calc R . .
O4 O 0.2005(7) 0.5594(5) 0.6617(4) 0.0675(17) Uani 1 1 d . . .
N4 N 0.2822(8) 0.8577(5) 1.0987(5) 0.0513(16) Uani 1 1 d . . .
C12 C 0.1422(8) 0.8229(6) 0.8431(5) 0.0392(16) Uani 1 1 d . . .
H12 H 0.0815 0.7586 0.8554 0.047 Uiso 1 1 calc R . .
C9 C 0.3254(8) 1.0115(6) 0.8041(5) 0.0376(15) Uani 1 1 d . . .
H9 H 0.3884 1.0734 0.7900 0.045 Uiso 1 1 calc R . .
C8 C 0.1673(8) 0.9863(5) 0.7562(5) 0.0358(15) Uani 1 1 d . . .
C18 C 0.5579(9) 0.7035(6) 1.0457(5) 0.0457(18) Uani 1 1 d . . .
H18 H 0.5336 0.7157 1.1072 0.055 Uiso 1 1 calc R . .
C13 C 0.0782(7) 0.8899(6) 0.7775(5) 0.0411(16) Uani 1 1 d . . .
H13 H -0.0263 0.8702 0.7470 0.049 Uiso 1 1 calc R . .
O5 O 0.1167(8) 0.4022(5) 0.7078(5) 0.0759(18) Uani 1 1 d . . .
C21 C 0.1228(10) 0.6484(9) 1.1199(7) 0.068(3) Uani 1 1 d . . .
H21 H 0.0718 0.5784 1.1283 0.081 Uiso 1 1 calc R . .
C1 C -0.1145(8) 1.2330(6) 0.4454(5) 0.0443(17) Uani 1 1 d . . .
H1 H -0.0627 1.2950 0.4240 0.053 Uiso 1 1 calc R . .
C5 C -0.3379(8) 1.1032(7) 0.4299(6) 0.0488(19) Uani 1 1 d . . .
H5 H -0.4414 1.0746 0.3987 0.059 Uiso 1 1 calc R . .
O6 O 0.2206(8) 0.5469(6) 0.8195(5) 0.0798(19) Uani 1 1 d . . .
C16 C 0.7147(9) 0.6394(7) 0.9502(6) 0.059(2) Uani 1 1 d . . .
H16 H 0.7934 0.6057 0.9452 0.070 Uiso 1 1 calc R . .
C22 C 0.1228(10) 0.7403(9) 1.1802(7) 0.070(3) Uani 1 1 d . . .
H22 H 0.0698 0.7349 1.2297 0.084 Uiso 1 1 calc R . .
C4 C -0.2651(8) 1.0526(7) 0.5061(6) 0.0507(19) Uani 1 1 d . . .
H4 H -0.3200 0.9900 0.5250 0.061 Uiso 1 1 calc R . .
C17 C 0.6751(9) 0.6529(7) 1.0416(6) 0.057(2) Uani 1 1 d . . .
H17 H 0.7269 0.6282 1.0990 0.069 Uiso 1 1 calc R . .
C20 C 0.1993(10) 0.6588(7) 1.0452(6) 0.056(2) Uani 1 1 d . . .
H20 H 0.1987 0.5971 1.0008 0.067 Uiso 1 1 calc R . .
C23 C 0.2019(11) 0.8418(9) 1.1678(7) 0.073(3) Uani 1 1 d . . .
H23 H 0.2000 0.9044 1.2101 0.088 Uiso 1 1 calc R . .
N8 N 0.1446(10) 0.4196(8) 0.2478(6) 0.082(2) Uani 1 1 d . . .
C24 C 0.4832(13) 0.2771(12) 0.6537(9) 0.087(3) Uani 1 1 d . . .
N7 N 0.5101(16) 0.1954(12) 0.6454(11) 0.142(5) Uani 1 1 d . . .
C27 C 0.2012(14) 0.5234(12) 0.4288(8) 0.115(5) Uani 1 1 d . . .
H27A H 0.2876 0.5049 0.4721 0.173 Uiso 1 1 calc R . .
H27B H 0.1146 0.5032 0.4554 0.173 Uiso 1 1 calc R . .
H27C H 0.2238 0.6022 0.4266 0.173 Uiso 1 1 calc R . .
C25 C 0.4569(14) 0.3836(12) 0.6665(12) 0.120(5) Uani 1 1 d . . .
H25A H 0.5187 0.4237 0.7317 0.180 Uiso 1 1 calc R . .
H25B H 0.3511 0.3774 0.6628 0.180 Uiso 1 1 calc R . .
H25C H 0.4826 0.4231 0.6136 0.180 Uiso 1 1 calc R . .
O7 O 0.0937(19) 0.0515(12) 0.0144(9) 0.119(8) Uani 0.50 1 d P . .
H7A H 0.0599 0.0896 -0.0305 0.143 Uiso 0.50 1 d PR . .
H7B H 0.1327 0.0083 -0.0171 0.143 Uiso 0.50 1 d PR . .
C26 C 0.1676(11) 0.4631(8) 0.3272(8) 0.064(2) 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
Hg1 N1 2.135(5) 2_576 ?
Hg1 N3 2.135(5) . ?
Hg1 O4 2.465(5) . ?
Hg1 O3 2.600(6) . ?
N2 C14 1.353(8) . ?
N2 C19 1.445(8) . ?
N2 C11 1.451(7) . ?
N3 C14 1.347(8) . ?
N3 C15 1.357(9) . ?
N1 C1 1.334(9) . ?
N1 C5 1.338(9) . ?
N1 Hg1 2.135(5) 2_576 ?
C15 C16 1.365(10) . ?
C15 H15 0.9300 . ?
O1 N5 1.256(8) . ?
C3 C4 1.365(10) . ?
C3 C2 1.412(10) . ?
C3 C6 1.469(9) . ?
C2 C1 1.383(9) . ?
C2 H2 0.9300 . ?
O2 N5 1.234(8) . ?
C10 C11 1.374(9) . ?
C10 C9 1.386(9) . ?
C10 H10 0.9300 . ?
C19 N4 1.316(9) . ?
C19 C20 1.397(10) . ?
N6 O6 1.222(8) . ?
N6 O5 1.229(8) . ?
N6 O4 1.258(8) . ?
N5 O3 1.250(8) . ?
C11 C12 1.388(9) . ?
C14 C18 1.403(9) . ?
C7 C6 1.314(10) . ?
C7 C8 1.444(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
N4 C23 1.346(10) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9300 . ?
C9 C8 1.413(9) . ?
C9 H9 0.9300 . ?
C8 C13 1.403(10) . ?
C18 C17 1.378(11) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C21 C22 1.342(13) . ?
C21 C20 1.382(12) . ?
C21 H21 0.9300 . ?
C1 H1 0.9300 . ?
C5 C4 1.377(9) . ?
C5 H5 0.9300 . ?
C16 C17 1.393(11) . ?
C16 H16 0.9300 . ?
C22 C23 1.366(14) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
N8 C26 1.116(11) . ?
C24 N7 1.095(16) . ?
C24 C25 1.396(17) . ?
C27 C26 1.444(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O7 H7A 0.8499 . ?
O7 H7B 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 Hg1 N3 164.9(2) 2_576 . ?
N1 Hg1 O4 89.1(2) 2_576 . ?
N3 Hg1 O4 104.6(2) . . ?
N1 Hg1 O3 89.2(2) 2_576 . ?
N3 Hg1 O3 98.6(2) . . ?
O4 Hg1 O3 83.2(2) . . ?
C14 N2 C19 121.1(5) . . ?
C14 N2 C11 124.9(5) . . ?
C19 N2 C11 113.9(5) . . ?
C14 N3 C15 120.5(6) . . ?
C14 N3 Hg1 123.4(4) . . ?
C15 N3 Hg1 115.2(5) . . ?
C1 N1 C5 118.6(6) . . ?
C1 N1 Hg1 122.7(5) . 2_576 ?
C5 N1 Hg1 118.6(4) . 2_576 ?
C16 C15 N3 122.6(7) . . ?
C16 C15 H15 118.7 . . ?
N3 C15 H15 118.7 . . ?
C4 C3 C2 118.0(6) . . ?
C4 C3 C6 118.4(7) . . ?
C2 C3 C6 123.6(6) . . ?
C1 C2 C3 117.6(7) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N4 C19 C20 125.1(7) . . ?
N4 C19 N2 114.3(6) . . ?
C20 C19 N2 120.5(7) . . ?
O6 N6 O5 120.5(7) . . ?
O6 N6 O4 119.6(7) . . ?
O5 N6 O4 119.9(7) . . ?
O2 N5 O3 122.0(7) . . ?
O2 N5 O1 119.3(7) . . ?
O3 N5 O1 118.7(6) . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 N2 121.4(6) . . ?
C12 C11 N2 117.3(6) . . ?
N5 O3 Hg1 100.5(4) . . ?
N3 C14 N2 120.6(5) . . ?
N3 C14 C18 118.6(6) . . ?
N2 C14 C18 120.8(6) . . ?
C6 C7 C8 125.7(7) . . ?
C6 C7 H7 117.1 . . ?
C8 C7 H7 117.1 . . ?
C7 C6 C3 128.8(7) . . ?
C7 C6 H6 115.6 . . ?
C3 C6 H6 115.6 . . ?
N6 O4 Hg1 113.5(5) . . ?
C19 N4 C23 114.8(7) . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C13 C8 C9 116.6(6) . . ?
C13 C8 C7 121.9(6) . . ?
C9 C8 C7 121.5(6) . . ?
C17 C18 C14 121.0(7) . . ?
C17 C18 H18 119.5 . . ?
C14 C18 H18 119.5 . . ?
C12 C13 C8 121.8(6) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C22 C21 C20 119.5(9) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N1 C1 C2 123.5(7) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N1 C5 C4 121.4(7) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C15 C16 C17 118.3(7) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C21 C22 C23 119.0(8) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C21 C20 C19 116.9(8) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
N4 C23 C22 124.7(9) . . ?
N4 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
N7 C24 C25 177.1(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H7A O7 H7B 103.1 . . ?
N8 C26 C27 177.5(12) . . ?

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 Hg1 N3 C14 68.9(10) 2_576 . . . ?
O4 Hg1 N3 C14 -85.5(5) . . . . ?
O3 Hg1 N3 C14 -170.6(5) . . . . ?
N1 Hg1 N3 C15 -122.1(8) 2_576 . . . ?
O4 Hg1 N3 C15 83.4(5) . . . . ?
O3 Hg1 N3 C15 -1.7(5) . . . . ?
C14 N3 C15 C16 1.9(12) . . . . ?
Hg1 N3 C15 C16 -167.4(7) . . . . ?
C4 C3 C2 C1 0.1(10) . . . . ?
C6 C3 C2 C1 177.5(6) . . . . ?
C14 N2 C19 N4 120.7(7) . . . . ?
C11 N2 C19 N4 -62.3(8) . . . . ?
C14 N2 C19 C20 -61.0(9) . . . . ?
C11 N2 C19 C20 116.1(7) . . . . ?
C9 C10 C11 C12 -0.2(10) . . . . ?
C9 C10 C11 N2 -177.7(6) . . . . ?
C14 N2 C11 C10 -56.5(9) . . . . ?
C19 N2 C11 C10 126.6(7) . . . . ?
C14 N2 C11 C12 125.9(7) . . . . ?
C19 N2 C11 C12 -51.0(8) . . . . ?
O2 N5 O3 Hg1 -175.2(6) . . . . ?
O1 N5 O3 Hg1 5.5(7) . . . . ?
N1 Hg1 O3 N5 85.2(4) 2_576 . . . ?
N3 Hg1 O3 N5 -81.8(4) . . . . ?
O4 Hg1 O3 N5 174.4(4) . . . . ?
C15 N3 C14 N2 178.7(7) . . . . ?
Hg1 N3 C14 N2 -12.9(9) . . . . ?
C15 N3 C14 C18 0.7(10) . . . . ?
Hg1 N3 C14 C18 169.1(5) . . . . ?
C19 N2 C14 N3 158.1(6) . . . . ?
C11 N2 C14 N3 -18.6(10) . . . . ?
C19 N2 C14 C18 -24.0(10) . . . . ?
C11 N2 C14 C18 159.4(7) . . . . ?
C8 C7 C6 C3 -174.9(6) . . . . ?
C4 C3 C6 C7 177.0(7) . . . . ?
C2 C3 C6 C7 -0.5(12) . . . . ?
O6 N6 O4 Hg1 15.4(9) . . . . ?
O5 N6 O4 Hg1 -166.2(5) . . . . ?
N1 Hg1 O4 N6 -151.0(5) 2_576 . . . ?
N3 Hg1 O4 N6 22.6(6) . . . . ?
O3 Hg1 O4 N6 119.7(5) . . . . ?
C20 C19 N4 C23 -0.9(11) . . . . ?
N2 C19 N4 C23 177.3(7) . . . . ?
C10 C11 C12 C13 -1.3(10) . . . . ?
N2 C11 C12 C13 176.3(6) . . . . ?
C11 C10 C9 C8 1.9(10) . . . . ?
C10 C9 C8 C13 -2.0(10) . . . . ?
C10 C9 C8 C7 -179.5(6) . . . . ?
C6 C7 C8 C13 -1.7(11) . . . . ?
C6 C7 C8 C9 175.6(7) . . . . ?
N3 C14 C18 C17 -3.0(11) . . . . ?
N2 C14 C18 C17 179.0(7) . . . . ?
C11 C12 C13 C8 1.1(11) . . . . ?
C9 C8 C13 C12 0.4(10) . . . . ?
C7 C8 C13 C12 177.9(7) . . . . ?
C5 N1 C1 C2 -0.2(11) . . . . ?
Hg1 N1 C1 C2 -175.5(5) 2_576 . . . ?
C3 C2 C1 N1 0.3(11) . . . . ?
C1 N1 C5 C4 -0.3(11) . . . . ?
Hg1 N1 C5 C4 175.2(6) 2_576 . . . ?
N3 C15 C16 C17 -2.2(13) . . . . ?
C20 C21 C22 C23 -1.6(14) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C6 C3 C4 C5 -178.2(7) . . . . ?
N1 C5 C4 C3 0.7(12) . . . . ?
C14 C18 C17 C16 2.7(13) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C22 C21 C20 C19 2.1(13) . . . . ?
N4 C19 C20 C21 -0.8(12) . . . . ?
N2 C19 C20 C21 -179.0(7) . . . . ?
C19 N4 C23 C22 1.6(14) . . . . ?
C21 C22 C23 N4 -0.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.70
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.219





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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1471024'
_audit_update_record             
;
2016-05-13 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H24 N4 O4 Zn'
_chemical_formula_sum            'C35 H24 N4 O4 Zn'
_chemical_formula_weight         629.97

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.3894(5)
_cell_length_b                   10.7374(5)
_cell_length_c                   15.0526(8)
_cell_angle_alpha                97.447(4)
_cell_angle_beta                 97.813(4)
_cell_angle_gamma                106.968(4)
_cell_volume                     1565.59(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2796
_cell_measurement_theta_min      3.1260
_cell_measurement_theta_max      23.4270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13250
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6397
_reflns_number_gt                4627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)+(0.1278P)²+0.7092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6397
_refine_ls_number_parameters     562
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2172
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Zn1 Zn 0.19340(5) 0.01763(5) 0.17552(3) 0.0391(2) Uani 1 1 d . . .
N1 N 0.1837(4) 0.2450(4) 0.3378(3) 0.0475(9) Uani 1 1 d . . .
N3 N 0.0374(4) 0.0904(4) 0.2139(3) 0.0441(9) Uani 1 1 d . . .
N4 N 0.7178(4) 0.8682(3) -0.0912(2) 0.0386(8) Uani 1 1 d . . .
C6 C 0.0489(5) 0.1694(5) 0.2930(3) 0.0478(11) Uani 1 1 d . . .
C1 C 0.2310(5) 0.2366(5) 0.4278(3) 0.0498(11) Uani 1 1 d . . .
C21 C 0.7766(5) 0.7869(5) -0.0538(3) 0.0503(12) Uani 1 1 d . . .
H21A H 0.8597 0.7819 -0.0697 0.060 Uiso 1 1 calc R . .
C14 C 0.3994(9) 0.5242(8) 0.1917(4) 0.101(3) Uani 1 1 d U . .
C9 C -0.2059(6) 0.0330(6) 0.1983(5) 0.0776(18) Uani 1 1 d . . .
H9A H -0.2928 -0.0137 0.1631 0.093 Uiso 1 1 calc R . .
C22 C 0.6000(5) 0.8739(5) -0.0679(3) 0.0467(11) Uani 1 1 d . . .
H22A H 0.5571 0.9302 -0.0936 0.056 Uiso 1 1 calc R . .
C7 C -0.0642(6) 0.1819(6) 0.3291(4) 0.0665(15) Uani 1 1 d . . .
H7A H -0.0526 0.2379 0.3850 0.080 Uiso 1 1 calc R . .
C8 C -0.1922(6) 0.1115(7) 0.2818(5) 0.0780(18) Uani 1 1 d . . .
H8A H -0.2700 0.1163 0.3055 0.094 Uiso 1 1 calc R B .
C19 C 0.6008(7) 0.7152(5) 0.0318(3) 0.0653(14) Uani 1 1 d U . .
C11 C 0.2625(5) 0.3408(5) 0.2906(3) 0.0514(12) Uani 1 1 d . . .
C16 C 0.2035(7) 0.4249(7) 0.2524(4) 0.0801(19) Uani 1 1 d . A .
H16A H 0.1135 0.4208 0.2583 0.096 Uiso 1 1 calc R . .
C20 C 0.7219(6) 0.7112(5) 0.0061(4) 0.0670(14) Uani 1 1 d U A .
H20A H 0.7674 0.6557 0.0301 0.080 Uiso 1 1 calc R . .
C23 C 0.5384(6) 0.8003(5) -0.0075(4) 0.0619(15) Uani 1 1 d . A .
H23A H 0.4553 0.8069 0.0073 0.074 Uiso 1 1 calc R . .
C4 C 0.3895(8) 0.3177(8) 0.5639(4) 0.089(2) Uani 1 1 d . . .
H4B H 0.4685 0.3814 0.5992 0.106 Uiso 1 1 calc R B .
N2 N 0.1626(6) 0.1282(5) 0.4578(4) 0.0825(16) Uani 1 1 d . . .
C5 C 0.3410(6) 0.3350(5) 0.4787(3) 0.0573(13) Uani 1 1 d . . .
H5A H 0.3820 0.4119 0.4562 0.069 Uiso 1 1 calc R . .
C10 C -0.0914(5) 0.0255(6) 0.1693(4) 0.0627(14) Uani 1 1 d . . .
H10A H -0.1019 -0.0296 0.1131 0.075 Uiso 1 1 calc R B .
C2 C 0.2138(10) 0.1184(9) 0.5457(5) 0.102(3) Uani 1 1 d . . .
H2B H 0.1682 0.0445 0.5696 0.123 Uiso 1 1 calc R B .
C12 C 0.3908(6) 0.3482(6) 0.2799(4) 0.0623(14) Uani 1 1 d . A .
H12A H 0.4340 0.2925 0.3060 0.075 Uiso 1 1 calc R . .
C13 C 0.4601(7) 0.4388(7) 0.2299(4) 0.0815(18) Uani 1 1 d U A .
H13A H 0.5491 0.4421 0.2218 0.098 Uiso 1 1 calc R . .
C15 C 0.2744(8) 0.5143(8) 0.2058(5) 0.109(3) Uani 1 1 d . A .
H15A H 0.2319 0.5723 0.1823 0.130 Uiso 1 1 calc R . .
C3 C 0.3249(10) 0.2086(10) 0.5988(5) 0.103(3) Uani 1 1 d . . .
H3A H 0.3574 0.1976 0.6577 0.123 Uiso 1 1 calc R . .
C17 C 0.4472(11) 0.6251(9) 0.1339(8) 0.044(3) Uani 0.62(3) 1 d P A 1
H17A H 0.3996 0.6857 0.1238 0.053 Uiso 0.62(3) 1 calc PR A 1
C18 C 0.5572(12) 0.6296(9) 0.0966(6) 0.040(3) Uani 0.62(3) 1 d P A 1
H18A H 0.6090 0.5747 0.1130 0.048 Uiso 0.62(3) 1 calc PR A 1
C2A C 0.5186(17) 0.5792(19) 0.1368(12) 0.049(6) Uani 0.38(3) 1 d P A 2
H2AA H 0.6004 0.5582 0.1384 0.059 Uiso 0.38(3) 1 calc PR A 2
C1A C 0.482(2) 0.6533(18) 0.0929(16) 0.053(6) Uani 0.38(3) 1 d P A 2
H1A H 0.4001 0.6731 0.0929 0.063 Uiso 0.38(3) 1 calc PR A 2
O8 O -0.057(4) -0.854(4) -0.100(3) 0.046(5) Uani 0.50 1 d P . -1
O7 O -0.263(3) -0.830(3) -0.077(2) 0.081(9) Uani 0.50 1 d P B -1
O2 O 0.257(2) -0.177(2) 0.0731(19) 0.064(8) Uani 0.50 1 d P B -1
O1 O 0.074(4) -0.163(4) 0.114(3) 0.042(4) Uani 0.50 1 d P B -1
C35 C -0.131(4) -0.766(4) -0.069(2) 0.053(10) Uani 0.50 1 d P B -1
C24 C 0.141(3) -0.211(4) 0.078(2) 0.044(7) Uani 0.50 1 d P B -1
C28 C 0.2002(12) -0.3952(13) -0.1986(9) 0.068(3) Uani 0.50 1 d P B -1
H28A H 0.2592 -0.3395 -0.2294 0.082 Uiso 0.50 1 calc PR B -1
C26 C 0.086(4) -0.413(4) -0.061(2) 0.055(7) Uani 0.50 1 d P B -1
C27 C 0.1813(10) -0.3374(10) -0.1140(7) 0.049(2) Uani 0.50 1 d P B -1
H27A H 0.2306 -0.2481 -0.0906 0.059 Uiso 0.50 1 calc PR B -1
C34 C -0.025(3) -0.438(2) 0.0611(12) 0.058(5) Uani 0.50 1 d P B -1
H34A H -0.0424 -0.3959 0.1147 0.069 Uiso 0.50 1 calc PR B -1
C31 C 0.0276(17) -0.5535(19) -0.0970(9) 0.033(3) Uani 0.50 1 d P B -1
C30 C 0.0555(10) -0.6043(11) -0.1834(8) 0.058(3) Uani 0.50 1 d P B -1
H30A H 0.0163 -0.6957 -0.2054 0.070 Uiso 0.50 1 calc PR B -1
C25 C 0.069(2) -0.359(3) 0.0164(11) 0.040(4) Uani 0.50 1 d P B -1
C33 C -0.095(3) -0.575(4) 0.033(2) 0.052(6) Uani 0.50 1 d P B -1
H33 H -0.1580 -0.6242 0.0650 0.063 Uiso 0.50 1 calc PR B -1
C32 C -0.0605(19) -0.632(2) -0.0475(11) 0.027(3) Uani 0.50 1 d P B -1
C37 C 0.4717(19) 0.040(2) 0.4166(15) 0.051(4) Uani 0.50 1 d P B -1
C46 C 0.5882(13) 0.1420(13) 0.4656(8) 0.041(3) Uani 0.50 1 d P B -1
C38 C 0.4106(16) -0.0647(16) 0.4549(12) 0.056(3) Uani 0.50 1 d P B -1
H38A H 0.3324 -0.1312 0.4212 0.067 Uiso 0.50 1 calc PR B -1
C45 C 0.6541(11) 0.2585(11) 0.4297(7) 0.058(3) Uani 0.50 1 d P B -1
H45A H 0.6210 0.2641 0.3696 0.070 Uiso 0.50 1 calc PR B -1
C44 C 0.7648(12) 0.3629(12) 0.4811(8) 0.068(3) Uani 0.50 1 d P B -1
H44 H 0.8043 0.4397 0.4581 0.081 Uiso 0.50 1 calc PR B -1
C43 C 0.8158(14) 0.3455(13) 0.5728(8) 0.076(3) Uani 0.50 1 d P B -1
H43A H 0.8946 0.4089 0.6085 0.091 Uiso 0.50 1 calc PR B -1
C39 C 0.4610(17) -0.0753(18) 0.5421(12) 0.060(4) Uani 0.50 1 d P B -1
H39A H 0.4189 -0.1505 0.5660 0.072 Uiso 0.50 1 calc PR B -1
C41 C 0.6359(15) 0.1334(14) 0.5562(9) 0.049(3) Uani 0.50 1 d P B -1
C42 C 0.7496(13) 0.2381(13) 0.6067(8) 0.073(3) Uani 0.50 1 d P B -1
H42A H 0.7814 0.2331 0.6672 0.087 Uiso 0.50 1 calc PR B -1
C40 C 0.569(2) 0.019(2) 0.5931(13) 0.051(5) Uani 0.50 1 d P B -1
O3 O 0.2725(14) -0.0088(18) 0.2899(11) 0.046(5) Uani 0.50 1 d P B -1
O4 O 0.4938(18) 0.078(2) 0.2674(13) 0.055(3) Uani 0.50 1 d P B -1
C36 C 0.396(5) 0.027(4) 0.311(3) 0.111(17) Uani 0.50 1 d P B -1
C47 C 0.593(2) -0.021(3) 0.6851(17) 0.055(7) Uani 0.50 1 d P B -1
O6 O 0.719(3) 0.007(3) 0.7093(18) 0.107(11) Uani 0.50 1 d P . -1
O5 O 0.538(3) -0.045(3) 0.741(2) 0.115(11) Uani 0.50 1 d P B -1
C29 C 0.1407(10) -0.5253(13) -0.2407(10) 0.072(3) Uani 0.50 1 d P B -1
H29 H 0.1525 -0.5599 -0.2986 0.086 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.897(17) . ?
Zn1 O8 1.99(4) 2_545 ?
Zn1 O6 1.93(3) 2_656 ?
Zn1 N4 2.006(3) 2_665 ?
Zn1 O1 2.00(4) . ?
Zn1 N3 2.109(4) . ?
Zn1 C24 2.55(4) . ?
N1 C6 1.419(6) . ?
N1 C1 1.400(6) . ?
N1 C11 1.446(6) . ?
N3 C6 1.339(6) . ?
N3 C10 1.349(6) . ?
N4 C22 1.334(6) . ?
N4 C21 1.341(6) . ?
N4 Zn1 2.006(3) 2_665 ?
C6 C7 1.393(7) . ?
C1 N2 1.343(7) . ?
C1 C5 1.363(7) . ?
C21 C20 1.363(7) . ?
C21 H21A 0.9400 . ?
C14 C15 1.319(12) . ?
C14 C13 1.395(12) . ?
C14 C17 1.492(13) . ?
C14 C2A 1.59(2) . ?
C9 C10 1.342(8) . ?
C9 C8 1.384(9) . ?
C9 H9A 0.9400 . ?
C22 C23 1.382(7) . ?
C22 H22A 0.9400 . ?
C7 C8 1.365(8) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C19 C20 1.377(9) . ?
C19 C23 1.409(9) . ?
C19 C18 1.454(12) . ?
C19 C1A 1.67(3) . ?
C11 C12 1.346(8) . ?
C11 C16 1.373(8) . ?
C16 C15 1.363(9) . ?
C16 H16A 0.9400 . ?
C20 H20A 0.9400 . ?
C23 H23A 0.9400 . ?
C4 C3 1.377(11) . ?
C4 C5 1.369(8) . ?
C4 H4B 0.9400 . ?
N2 C2 1.387(9) . ?
C5 H5A 0.9400 . ?
C10 H10A 0.9400 . ?
C2 C3 1.343(11) . ?
C2 H2B 0.9400 . ?
C12 C13 1.400(8) . ?
C12 H12A 0.9400 . ?
C13 H13A 0.9400 . ?
C15 H15A 0.9400 . ?
C3 H3A 0.9400 . ?
C17 C18 1.33(2) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C2A C1A 1.21(4) . ?
C2A H2AA 0.9400 . ?
C1A H1A 0.9400 . ?
O8 C35 1.45(6) . ?
O8 Zn1 1.99(4) 2_545 ?
O7 C35 1.33(4) . ?
O2 C24 1.17(3) . ?
O1 C24 1.12(7) . ?
C35 C32 1.38(5) . ?
C24 C25 1.64(5) . ?
C28 C27 1.407(16) . ?
C28 C29 1.377(18) . ?
C28 H28A 0.9400 . ?
C26 C25 1.29(4) . ?
C26 C31 1.45(4) . ?
C26 C27 1.48(4) . ?
C27 H27A 0.9400 . ?
C34 C25 1.40(2) . ?
C34 C33 1.42(4) . ?
C34 H34A 0.9400 . ?
C31 C30 1.444(19) . ?
C31 C32 1.416(18) . ?
C30 C29 1.485(16) . ?
C30 H30A 0.9400 . ?
C33 C32 1.42(4) . ?
C33 H33 0.9400 . ?
C37 C38 1.36(3) . ?
C37 C46 1.409(18) . ?
C37 C36 1.65(4) . ?
C46 C45 1.449(17) . ?
C46 C41 1.411(17) . ?
C38 C39 1.38(2) . ?
C38 H38A 0.9400 . ?
C45 C44 1.400(16) . ?
C45 H45A 0.9400 . ?
C44 C43 1.465(17) . ?
C44 H44 0.9400 . ?
C43 C42 1.359(17) . ?
C43 H43A 0.9400 . ?
C39 C40 1.332(19) . ?
C39 H39A 0.9400 . ?
C41 C40 1.44(2) . ?
C41 C42 1.412(18) . ?
C42 H42A 0.9400 . ?
C40 C47 1.52(3) . ?
O3 C36 1.21(5) . ?
O4 C36 1.31(6) . ?
C47 O5 1.09(4) . ?
C47 O6 1.25(3) . ?
O6 Zn1 1.93(3) 2_656 ?
C29 H29 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O8 113.6(9) . 2_545 ?
O3 Zn1 O6 2.3(10) . 2_656 ?
O8 Zn1 O6 114.7(11) 2_545 2_656 ?
O3 Zn1 N4 128.8(3) . 2_665 ?
O8 Zn1 N4 108.1(13) 2_545 2_665 ?
O6 Zn1 N4 126.7(8) 2_656 2_665 ?
O3 Zn1 O1 103.8(10) . . ?
O8 Zn1 O1 10.3(11) 2_545 . ?
O6 Zn1 O1 104.8(12) 2_656 . ?
N4 Zn1 O1 114.4(13) 2_665 . ?
O3 Zn1 N3 100.4(5) . . ?
O8 Zn1 N3 92.0(13) 2_545 . ?
O6 Zn1 N3 102.2(8) 2_656 . ?
N4 Zn1 N3 106.71(15) 2_665 . ?
O1 Zn1 N3 97.4(13) . . ?
O3 Zn1 C24 101.2(8) . . ?
O8 Zn1 C24 30.3(12) 2_545 . ?
O6 Zn1 C24 101.1(10) 2_656 . ?
N4 Zn1 C24 100.0(8) 2_665 . ?
O1 Zn1 C24 25.0(17) . . ?
N3 Zn1 C24 122.0(7) . . ?
C6 N1 C1 120.6(4) . . ?
C6 N1 C11 117.0(4) . . ?
C1 N1 C11 122.0(4) . . ?
C6 N3 C10 115.8(4) . . ?
C6 N3 Zn1 124.5(3) . . ?
C10 N3 Zn1 117.0(3) . . ?
C22 N4 C21 117.5(4) . . ?
C22 N4 Zn1 121.0(3) . 2_665 ?
C21 N4 Zn1 121.4(3) . 2_665 ?
N3 C6 N1 116.5(4) . . ?
N3 C6 C7 122.7(5) . . ?
N1 C6 C7 120.8(5) . . ?
N2 C1 C5 124.3(5) . . ?
N2 C1 N1 116.0(4) . . ?
C5 C1 N1 119.7(4) . . ?
N4 C21 C20 123.2(5) . . ?
N4 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
C15 C14 C13 116.1(6) . . ?
C15 C14 C17 111.8(9) . . ?
C13 C14 C17 132.1(9) . . ?
C15 C14 C2A 148.4(10) . . ?
C13 C14 C2A 94.6(10) . . ?
C17 C14 C2A 37.7(6) . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
N4 C22 C23 122.6(5) . . ?
N4 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C8 C7 C6 118.8(6) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C20 C19 C23 116.3(5) . . ?
C20 C19 C18 113.8(7) . . ?
C23 C19 C18 129.9(8) . . ?
C20 C19 C1A 145.6(9) . . ?
C23 C19 C1A 98.1(9) . . ?
C18 C19 C1A 31.9(6) . . ?
C12 C11 C16 118.3(5) . . ?
C12 C11 N1 122.4(5) . . ?
C16 C11 N1 119.2(5) . . ?
C15 C16 C11 120.4(7) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C23 C19 119.7(5) . . ?
C22 C23 H23A 120.2 . . ?
C19 C23 H23A 120.2 . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4B 119.4 . . ?
C5 C4 H4B 119.4 . . ?
C1 N2 C2 115.5(6) . . ?
C1 C5 C4 117.4(5) . . ?
C1 C5 H5A 121.3 . . ?
C4 C5 H5A 121.3 . . ?
C9 C10 N3 125.4(5) . . ?
C9 C10 H10A 117.3 . . ?
N3 C10 H10A 117.3 . . ?
C3 C2 N2 123.7(7) . . ?
C3 C2 H2B 118.1 . . ?
N2 C2 H2B 118.1 . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C14 C15 C16 123.9(8) . . ?
C14 C15 H15A 118.1 . . ?
C16 C15 H15A 118.1 . . ?
C2 C3 C4 117.7(6) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C18 C17 C14 120.1(11) . . ?
C18 C17 H17A 119.9 . . ?
C14 C17 H17A 119.9 . . ?
C17 C18 C19 123.0(11) . . ?
C17 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C1A C2A C14 106(2) . . ?
C1A C2A H2AA 126.9 . . ?
C14 C2A H2AA 126.9 . . ?
C2A C1A C19 110(2) . . ?
C2A C1A H1A 125.1 . . ?
C19 C1A H1A 125.1 . . ?
C35 O8 Zn1 108(3) . 2_545 ?
C24 O1 Zn1 107(3) . . ?
O7 C35 C32 130(3) . . ?
O7 C35 O8 112(3) . . ?
C32 C35 O8 118(3) . . ?
O1 C24 O2 134(4) . . ?
O1 C24 C25 118(3) . . ?
O2 C24 C25 108(3) . . ?
O1 C24 Zn1 49(2) . . ?
O2 C24 Zn1 85(3) . . ?
C25 C24 Zn1 166(2) . . ?
C27 C28 C29 126.4(11) . . ?
C27 C28 H28A 116.8 . . ?
C29 C28 H28A 116.8 . . ?
C25 C26 C31 123(3) . . ?
C25 C26 C27 122(3) . . ?
C31 C26 C27 115(3) . . ?
C28 C27 C26 122.2(18) . . ?
C28 C27 H27A 118.9 . . ?
C26 C27 H27A 118.9 . . ?
C25 C34 C33 126(2) . . ?
C25 C34 H34A 116.9 . . ?
C33 C34 H34A 116.9 . . ?
C30 C31 C26 118.8(19) . . ?
C30 C31 C32 123.5(15) . . ?
C26 C31 C32 118(2) . . ?
C31 C30 C29 125.9(12) . . ?
C31 C30 H30A 117.0 . . ?
C29 C30 H30A 117.0 . . ?
C26 C25 C34 118(3) . . ?
C26 C25 C24 132(3) . . ?
C34 C25 C24 110(2) . . ?
C32 C33 C34 114(3) . . ?
C32 C33 H33 123.2 . . ?
C34 C33 H33 123.2 . . ?
C33 C32 C35 110(2) . . ?
C33 C32 C31 121(2) . . ?
C35 C32 C31 128(2) . . ?
C38 C37 C46 120.8(17) . . ?
C38 C37 C36 112(2) . . ?
C46 C37 C36 127(2) . . ?
C37 C46 C45 123.2(12) . . ?
C37 C46 C41 117.6(14) . . ?
C45 C46 C41 119.1(12) . . ?
C37 C38 C39 121.4(13) . . ?
C37 C38 H38A 119.3 . . ?
C39 C38 H38A 119.3 . . ?
C44 C45 C46 122.6(11) . . ?
C44 C45 H45A 118.7 . . ?
C46 C45 H45A 118.7 . . ?
C45 C44 C43 116.1(11) . . ?
C45 C44 H44 122.0 . . ?
C43 C44 H44 122.0 . . ?
C42 C43 C44 120.4(11) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C40 C39 C38 120.9(14) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C40 C41 C42 122.9(12) . . ?
C40 C41 C46 119.3(13) . . ?
C42 C41 C46 117.8(13) . . ?
C43 C42 C41 123.8(11) . . ?
C43 C42 H42A 118.1 . . ?
C41 C42 H42A 118.1 . . ?
C39 C40 C41 120.0(16) . . ?
C39 C40 C47 106.9(19) . . ?
C41 C40 C47 133.1(15) . . ?
C36 O3 Zn1 118(2) . . ?
O3 C36 O4 133(3) . . ?
O3 C36 C37 121(3) . . ?
O4 C36 C37 106(3) . . ?
O5 C47 O6 112(3) . . ?
O5 C47 C40 139(2) . . ?
O6 C47 C40 106.9(19) . . ?
C47 O6 Zn1 124.2(19) . 2_656 ?
C28 C29 C30 111.7(12) . . ?
C28 C29 H29 124.2 . . ?
C30 C29 H29 124.2 . . ?

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
O3 Zn1 N3 C6 35.9(6) . . . . ?
O8 Zn1 N3 C6 150.4(11) 2_545 . . . ?
O6 Zn1 N3 C6 34.6(9) 2_656 . . . ?
N4 Zn1 N3 C6 -100.1(4) 2_665 . . . ?
O1 Zn1 N3 C6 141.5(11) . . . . ?
C24 Zn1 N3 C6 146.2(9) . . . . ?
O3 Zn1 N3 C10 -124.6(6) . . . . ?
O8 Zn1 N3 C10 -10.2(11) 2_545 . . . ?
O6 Zn1 N3 C10 -126.0(9) 2_656 . . . ?
N4 Zn1 N3 C10 99.3(4) 2_665 . . . ?
O1 Zn1 N3 C10 -19.0(11) . . . . ?
C24 Zn1 N3 C10 -14.3(9) . . . . ?
C10 N3 C6 N1 -176.0(4) . . . . ?
Zn1 N3 C6 N1 23.2(6) . . . . ?
C10 N3 C6 C7 1.7(7) . . . . ?
Zn1 N3 C6 C7 -159.0(4) . . . . ?
C1 N1 C6 N3 -124.3(5) . . . . ?
C11 N1 C6 N3 62.7(6) . . . . ?
C1 N1 C6 C7 57.9(7) . . . . ?
C11 N1 C6 C7 -115.1(5) . . . . ?
C6 N1 C1 N2 20.1(7) . . . . ?
C11 N1 C1 N2 -167.2(5) . . . . ?
C6 N1 C1 C5 -160.3(5) . . . . ?
C11 N1 C1 C5 12.3(7) . . . . ?
C22 N4 C21 C20 0.0(7) . . . . ?
Zn1 N4 C21 C20 177.7(4) 2_665 . . . ?
C21 N4 C22 C23 0.1(7) . . . . ?
Zn1 N4 C22 C23 -177.6(4) 2_665 . . . ?
N3 C6 C7 C8 -0.4(9) . . . . ?
N1 C6 C7 C8 177.3(5) . . . . ?
C6 C7 C8 C9 -1.8(10) . . . . ?
C10 C9 C8 C7 2.6(10) . . . . ?
C6 N1 C11 C12 -130.3(5) . . . . ?
C1 N1 C11 C12 56.8(7) . . . . ?
C6 N1 C11 C16 47.5(7) . . . . ?
C1 N1 C11 C16 -125.4(6) . . . . ?
C12 C11 C16 C15 -0.7(10) . . . . ?
N1 C11 C16 C15 -178.6(6) . . . . ?
N4 C21 C20 C19 -0.2(8) . . . . ?
C23 C19 C20 C21 0.3(8) . . . . ?
C18 C19 C20 C21 -179.5(5) . . . . ?
C1A C19 C20 C21 177.2(11) . . . . ?
N4 C22 C23 C19 0.0(7) . . . . ?
C20 C19 C23 C22 -0.2(7) . . . . ?
C18 C19 C23 C22 179.6(6) . . . . ?
C1A C19 C23 C22 -178.4(7) . . . . ?
C5 C1 N2 C2 -2.0(9) . . . . ?
N1 C1 N2 C2 177.5(6) . . . . ?
N2 C1 C5 C4 4.2(9) . . . . ?
N1 C1 C5 C4 -175.3(5) . . . . ?
C3 C4 C5 C1 -3.7(10) . . . . ?
C8 C9 C10 N3 -1.3(10) . . . . ?
C6 N3 C10 C9 -0.9(9) . . . . ?
Zn1 N3 C10 C9 161.4(5) . . . . ?
C1 N2 C2 C3 -0.7(12) . . . . ?
C16 C11 C12 C13 -0.8(8) . . . . ?
N1 C11 C12 C13 177.0(4) . . . . ?
C15 C14 C13 C12 0.1(10) . . . . ?
C17 C14 C13 C12 -177.7(7) . . . . ?
C2A C14 C13 C12 -172.6(6) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C13 C14 C15 C16 -1.7(12) . . . . ?
C17 C14 C15 C16 176.5(8) . . . . ?
C2A C14 C15 C16 164.3(13) . . . . ?
C11 C16 C15 C14 2.1(12) . . . . ?
N2 C2 C3 C4 1.1(14) . . . . ?
C5 C4 C3 C2 1.2(13) . . . . ?
C15 C14 C17 C18 -165.8(8) . . . . ?
C13 C14 C17 C18 12.1(13) . . . . ?
C2A C14 C17 C18 3.9(9) . . . . ?
C14 C17 C18 C19 173.1(6) . . . . ?
C20 C19 C18 C17 175.9(7) . . . . ?
C23 C19 C18 C17 -3.9(11) . . . . ?
C1A C19 C18 C17 -7.7(12) . . . . ?
C15 C14 C2A C1A 9(2) . . . . ?
C13 C14 C2A C1A 176.3(11) . . . . ?
C17 C14 C2A C1A -9.8(11) . . . . ?
C14 C2A C1A C19 -179.5(8) . . . . ?
C20 C19 C1A C2A 6(2) . . . . ?
C23 C19 C1A C2A -177.1(12) . . . . ?
C18 C19 C1A C2A 0.0(9) . . . . ?
O3 Zn1 O1 C24 -87(3) . . . . ?
O8 Zn1 O1 C24 112(18) 2_545 . . . ?
O6 Zn1 O1 C24 -85(3) 2_656 . . . ?
N4 Zn1 O1 C24 58(2) 2_665 . . . ?
N3 Zn1 O1 C24 171(2) . . . . ?
Zn1 O8 C35 O7 18(4) 2_545 . . . ?
Zn1 O8 C35 C32 -155(2) 2_545 . . . ?
Zn1 O1 C24 O2 1(5) . . . . ?
Zn1 O1 C24 C25 -176.6(17) . . . . ?
O3 Zn1 C24 O1 99(2) . . . . ?
O8 Zn1 C24 O1 -19(4) 2_545 . . . ?
O6 Zn1 C24 O1 101(2) 2_656 . . . ?
N4 Zn1 C24 O1 -128(2) 2_665 . . . ?
N3 Zn1 C24 O1 -11(3) . . . . ?
O3 Zn1 C24 O2 -80(2) . . . . ?
O8 Zn1 C24 O2 162(4) 2_545 . . . ?
O6 Zn1 C24 O2 -78(2) 2_656 . . . ?
N4 Zn1 C24 O2 53(2) 2_665 . . . ?
O1 Zn1 C24 O2 -179(4) . . . . ?
N3 Zn1 C24 O2 169.8(17) . . . . ?
O3 Zn1 C24 C25 112(8) . . . . ?
O8 Zn1 C24 C25 -6(7) 2_545 . . . ?
O6 Zn1 C24 C25 114(8) 2_656 . . . ?
N4 Zn1 C24 C25 -115(8) 2_665 . . . ?
O1 Zn1 C24 C25 13(7) . . . . ?
N3 Zn1 C24 C25 2(8) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C25 C26 C27 C28 -179(2) . . . . ?
C31 C26 C27 C28 7(3) . . . . ?
C25 C26 C31 C30 -179(2) . . . . ?
C27 C26 C31 C30 -6(3) . . . . ?
C25 C26 C31 C32 4(3) . . . . ?
C27 C26 C31 C32 177.9(15) . . . . ?
C26 C31 C30 C29 0(2) . . . . ?
C32 C31 C30 C29 176.4(13) . . . . ?
C31 C26 C25 C34 -8(4) . . . . ?
C27 C26 C25 C34 179(2) . . . . ?
C31 C26 C25 C24 169(2) . . . . ?
C27 C26 C25 C24 -4(4) . . . . ?
C33 C34 C25 C26 5(3) . . . . ?
C33 C34 C25 C24 -173(2) . . . . ?
O1 C24 C25 C26 141(4) . . . . ?
O2 C24 C25 C26 -37(4) . . . . ?
Zn1 C24 C25 C26 130(8) . . . . ?
O1 C24 C25 C34 -42(3) . . . . ?
O2 C24 C25 C34 140(3) . . . . ?
Zn1 C24 C25 C34 -53(8) . . . . ?
C25 C34 C33 C32 1(3) . . . . ?
C34 C33 C32 C35 179(2) . . . . ?
C34 C33 C32 C31 -5(3) . . . . ?
O7 C35 C32 C33 50(4) . . . . ?
O8 C35 C32 C33 -138(3) . . . . ?
O7 C35 C32 C31 -126(3) . . . . ?
O8 C35 C32 C31 46(4) . . . . ?
C30 C31 C32 C33 -174.2(16) . . . . ?
C26 C31 C32 C33 2(2) . . . . ?
C30 C31 C32 C35 1(3) . . . . ?
C26 C31 C32 C35 178(2) . . . . ?
C38 C37 C46 C45 -177.3(14) . . . . ?
C36 C37 C46 C45 4(3) . . . . ?
C38 C37 C46 C41 -2(2) . . . . ?
C36 C37 C46 C41 180(2) . . . . ?
C46 C37 C38 C39 -1(3) . . . . ?
C36 C37 C38 C39 178.0(18) . . . . ?
C37 C46 C45 C44 176.1(13) . . . . ?
C41 C46 C45 C44 0.9(17) . . . . ?
C46 C45 C44 C43 2.8(16) . . . . ?
C45 C44 C43 C42 -5.3(18) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C37 C46 C41 C40 2.9(17) . . . . ?
C45 C46 C41 C40 178.3(13) . . . . ?
C37 C46 C41 C42 -177.6(14) . . . . ?
C45 C46 C41 C42 -2.2(17) . . . . ?
C44 C43 C42 C41 4(2) . . . . ?
C40 C41 C42 C43 179.0(15) . . . . ?
C46 C41 C42 C43 0(2) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C38 C39 C40 C47 177.9(16) . . . . ?
C42 C41 C40 C39 179.4(15) . . . . ?
C46 C41 C40 C39 -1(2) . . . . ?
C42 C41 C40 C47 0(3) . . . . ?
C46 C41 C40 C47 179.5(19) . . . . ?
O8 Zn1 O3 C36 128(3) 2_545 . . . ?
O6 Zn1 O3 C36 9(34) 2_656 . . . ?
N4 Zn1 O3 C36 -14(3) 2_665 . . . ?
O1 Zn1 O3 C36 124(3) . . . . ?
N3 Zn1 O3 C36 -135(2) . . . . ?
C24 Zn1 O3 C36 99(2) . . . . ?
Zn1 O3 C36 O4 -5(5) . . . . ?
Zn1 O3 C36 C37 166(2) . . . . ?
C38 C37 C36 O3 43(4) . . . . ?
C46 C37 C36 O3 -139(3) . . . . ?
C38 C37 C36 O4 -144(2) . . . . ?
C46 C37 C36 O4 34(3) . . . . ?
C39 C40 C47 O5 -59(5) . . . . ?
C41 C40 C47 O5 120(4) . . . . ?
C39 C40 C47 O6 140(2) . . . . ?
C41 C40 C47 O6 -41(4) . . . . ?
O5 C47 O6 Zn1 11(4) . . . 2_656 ?
C40 C47 O6 Zn1 177.5(18) . . . 2_656 ?
C27 C28 C29 C30 -2.9(16) . . . . ?
C31 C30 C29 C28 4.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.093
