# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_endiptghgcl_pccn
_database_code_depnum_ccdc_archive 'CCDC 1498879'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_endiptghgcl_pccn    
;
PROBLEM: Large Hirshfeld Difference O1     --  C23     ..       0.30 Ang.
RESPONSE: The part in this molecule is seriously disordered.
;
_vrf_PLAT342_endiptghgcl_pccn    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02909 Ang.
RESPONSE: The part in this molecule is seriously disordered.
;
_vrf_PLAT411_endiptghgcl_pccn    
;
PROBLEM: Short Inter H...H Contact  H23B   ..  H25B    ..       1.99 Ang.
RESPONSE: The part in this molecule is seriously disordered.
;
# Added during the CSD deposition process: Friday 12 August 2016 12:13 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H90 Cl6 Hg3 N10 O8'
_chemical_formula_weight         1893.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   43.064(2)
_cell_length_b                   9.2965(4)
_cell_length_c                   17.5771(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7036.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8240
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.90

_exptl_crystal_description       block
_exptl_crystal_colour            clear
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    6.814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2148
_exptl_absorpt_correction_T_max  0.4124
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_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 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34898
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         25.07
_reflns_number_total             6245
_reflns_number_gt                4798
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0917P)²+156.4214P] 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         6245
_refine_ls_number_parameters     394
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2148
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.115
_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
Hg2 Hg 0.7500 0.7500 0.52871(5) 0.0431(3) Uani 1 2 d S . .
Cl2 Cl 0.77352(12) 0.9532(4) 0.5984(3) 0.0560(12) Uani 1 1 d . . .
C1 C 0.8146(4) 0.1475(16) 0.8220(9) 0.039(4) Uani 1 1 d . . .
H1A H 0.7944 0.1065 0.8383 0.047 Uiso 1 1 calc R . .
H1B H 0.8293 0.0666 0.8155 0.047 Uiso 1 1 calc R . .
C2 C 0.8101(5) 0.2201(19) 0.7452(10) 0.055(5) Uani 1 1 d . . .
H2A H 0.8060 0.1453 0.7064 0.066 Uiso 1 1 calc R . .
H2B H 0.7916 0.2830 0.7479 0.066 Uiso 1 1 calc R . .
C3 C 0.8332(6) 0.3849(19) 0.6506(10) 0.064(6) Uani 1 1 d . . .
H3A H 0.8248 0.3189 0.6114 0.077 Uiso 1 1 calc R . .
H3B H 0.8540 0.4164 0.6336 0.077 Uiso 1 1 calc R . .
C4 C 0.8120(4) 0.5171(19) 0.6550(10) 0.049(4) Uani 1 1 d . . .
H4A H 0.8122 0.5674 0.6054 0.059 Uiso 1 1 calc R . .
H4B H 0.7904 0.4855 0.6653 0.059 Uiso 1 1 calc R . .
C5 C 0.7960(5) 0.6896(19) 0.7535(11) 0.056(5) Uani 1 1 d . . .
H5A H 0.7828 0.7362 0.7144 0.068 Uiso 1 1 calc R . .
H5B H 0.8040 0.7661 0.7874 0.068 Uiso 1 1 calc R . .
C6 C 0.7756(4) 0.5857(18) 0.8010(9) 0.043(4) Uani 1 1 d . . .
H6A H 0.7579 0.6393 0.8233 0.052 Uiso 1 1 calc R . .
H6B H 0.7671 0.5096 0.7676 0.052 Uiso 1 1 calc R . .
C7 C 0.7789(4) 0.3917(18) 0.8980(9) 0.042(4) Uani 1 1 d . . .
H7A H 0.7672 0.3372 0.8589 0.051 Uiso 1 1 calc R . .
H7B H 0.7640 0.4242 0.9372 0.051 Uiso 1 1 calc R . .
C8 C 0.8026(3) 0.2950(17) 0.9339(9) 0.040(4) Uani 1 1 d . . .
H8A H 0.8125 0.3477 0.9764 0.048 Uiso 1 1 calc R . .
H8B H 0.7916 0.2111 0.9559 0.048 Uiso 1 1 calc R . .
C9 C 0.8505(3) 0.1702(18) 0.9291(9) 0.038(4) Uani 1 1 d . . .
H9A H 0.8413 0.0837 0.9529 0.046 Uiso 1 1 calc R . .
H9B H 0.8572 0.2352 0.9706 0.046 Uiso 1 1 calc R . .
C10 C 0.8789(4) 0.1250(17) 0.8833(9) 0.042(4) Uani 1 1 d . . .
C11 C 0.8838(3) -0.0162(16) 0.8623(8) 0.035(3) Uani 1 1 d . . .
H11 H 0.8688 -0.0870 0.8754 0.042 Uiso 1 1 calc R . .
C12 C 0.9098(4) -0.0562(16) 0.8228(10) 0.044(4) Uani 1 1 d . . .
H12 H 0.9124 -0.1542 0.8089 0.053 Uiso 1 1 calc R . .
C13 C 0.9324(4) 0.042(2) 0.8027(11) 0.053(5) Uani 1 1 d . . .
C14 C 0.9282(4) 0.184(2) 0.8260(16) 0.080(8) Uani 1 1 d . . .
H14 H 0.9435 0.2540 0.8143 0.096 Uiso 1 1 calc R . .
C15 C 0.9024(4) 0.2243(19) 0.8651(13) 0.062(6) Uani 1 1 d . . .
H15 H 0.9002 0.3217 0.8805 0.075 Uiso 1 1 calc R . .
C16 C 0.8437(5) 0.733(2) 0.6862(12) 0.061(5) Uani 1 1 d . . .
H16A H 0.8329 0.7873 0.6457 0.074 Uiso 1 1 calc R . .
H16B H 0.8486 0.8006 0.7278 0.074 Uiso 1 1 calc R . .
C17 C 0.8729(4) 0.6755(17) 0.6553(9) 0.042(4) Uani 1 1 d . . .
C18 C 0.8964(5) 0.619(2) 0.6997(9) 0.058(6) Uani 1 1 d . . .
H18 H 0.8944 0.6251 0.7534 0.069 Uiso 1 1 calc R . .
C19 C 0.9225(4) 0.555(2) 0.6694(11) 0.063(6) Uani 1 1 d . . .
H19 H 0.9378 0.5170 0.7025 0.075 Uiso 1 1 calc R . .
C20 C 0.9267(4) 0.547(3) 0.5910(16) 0.100(6) Uani 1 1 d DU . .
C21 C 0.9042(5) 0.602(2) 0.5460(11) 0.060(5) Uani 1 1 d . . .
H21 H 0.9063 0.5967 0.4923 0.072 Uiso 1 1 calc R . .
C22 C 0.8781(4) 0.668(2) 0.5763(9) 0.055(5) Uani 1 1 d . . .
H22 H 0.8632 0.7086 0.5428 0.065 Uiso 1 1 calc R . .
C23 C 0.9632(4) -0.1137(19) 0.7348(13) 0.098(9) Uani 1 1 d D . .
H23A H 0.9484 -0.1298 0.6927 0.117 Uiso 1 1 calc R . .
H23B H 0.9610 -0.1920 0.7727 0.117 Uiso 1 1 calc R . .
C24 C 0.9978(7) -0.104(4) 0.704(2) 0.169(8) Uani 1 1 d DU . .
H24A H 1.0113 -0.0608 0.7436 0.203 Uiso 1 1 calc R . .
H24B H 1.0057 -0.2020 0.6930 0.203 Uiso 1 1 calc R . .
C25 C 1.0244(6) 0.060(3) 0.646(2) 0.166(7) Uani 1 1 d DU . .
H25A H 1.0436 0.0031 0.6407 0.200 Uiso 1 1 calc R . .
H25B H 1.0249 0.1134 0.6950 0.200 Uiso 1 1 calc R . .
C26 C 1.0191(5) 0.164(5) 0.576(2) 0.158(7) Uani 1 1 d DU . .
H26A H 1.0320 0.2514 0.5830 0.190 Uiso 1 1 calc R . .
H26B H 1.0262 0.1155 0.5291 0.190 Uiso 1 1 calc R . .
C27 C 0.9829(7) 0.292(4) 0.507(2) 0.150(6) Uani 1 1 d DU . .
H27A H 0.9807 0.2287 0.4619 0.180 Uiso 1 1 calc R . .
H27B H 1.0017 0.3507 0.4982 0.180 Uiso 1 1 calc R . .
C28 C 0.9543(7) 0.400(4) 0.5048(18) 0.144(6) Uani 1 1 d DU . .
H28A H 0.9560 0.4622 0.4594 0.173 Uiso 1 1 calc R . .
H28B H 0.9348 0.3443 0.5006 0.173 Uiso 1 1 calc R . .
C29 C 0.9239(6) 0.005(4) 0.5661(15) 0.118(12) Uani 1 1 d . . .
H29A H 0.9189 0.0139 0.5119 0.177 Uiso 1 1 calc R . .
H29B H 0.9250 -0.0969 0.5799 0.177 Uiso 1 1 calc R . .
H29C H 0.9439 0.0510 0.5762 0.177 Uiso 1 1 calc R . .
C30 C 0.9013(6) 0.071(3) 0.6082(14) 0.089(8) Uani 1 1 d . . .
Cl1 Cl 0.87882(11) 0.5955(4) 0.9023(2) 0.0490(11) Uani 1 1 d . . .
Cl3 Cl 0.70748(11) 0.8495(4) 0.4470(2) 0.0506(11) Uani 1 1 d . . .
Hg1 Hg 0.844756(14) 0.46717(6) 0.81896(3) 0.0376(2) Uani 1 1 d . . .
N1 N 0.8264(3) 0.2434(13) 0.8841(7) 0.032(3) Uani 1 1 d . . .
N2 N 0.8365(3) 0.3056(14) 0.7212(7) 0.042(3) Uani 1 1 d . . .
H2 H 0.8538 0.2459 0.7173 0.050 Uiso 1 1 calc R . .
N3 N 0.8220(3) 0.6193(13) 0.7160(7) 0.041(3) Uani 1 1 d . . .
N4 N 0.7938(3) 0.5200(14) 0.8618(8) 0.041(3) Uani 1 1 d . . .
H4 H 0.7958 0.5891 0.8997 0.049 Uiso 1 1 calc R . .
N5 N 0.8839(8) 0.120(4) 0.642(2) 0.186(16) Uani 1 1 d . . .
O1 O 0.9590(4) 0.0166(18) 0.7673(11) 0.094(6) Uani 1 1 d D . .
O2 O 0.9987(6) -0.023(3) 0.6404(16) 0.171(7) Uani 1 1 d DU . .
O3 O 0.9892(5) 0.205(3) 0.5665(15) 0.158(6) Uani 1 1 d DU . .
O4 O 0.9533(4) 0.483(2) 0.5679(13) 0.120(5) Uani 1 1 d DU . .


_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
Hg2 Cl2 2.469(4) . ?
Hg2 Cl2 2.469(4) 2_665 ?
Hg2 Cl3 2.504(4) . ?
Hg2 Cl3 2.504(4) 2_665 ?
C1 N1 1.499(18) . ?
C1 C2 1.52(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.45(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.45(2) . ?
C3 C4 1.53(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.46(2) . ?
C5 C6 1.55(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.46(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.50(2) . ?
C7 C8 1.50(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.433(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.47(2) . ?
C9 C10 1.53(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.38(2) . ?
C10 C15 1.41(2) . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 O1 1.32(2) . ?
C13 C14 1.40(3) . ?
C14 C15 1.36(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.47(3) . ?
C16 N3 1.50(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.38(3) . ?
C17 C22 1.41(2) . ?
C18 C19 1.38(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(3) . ?
C19 H19 0.9500 . ?
C20 O4 1.352(13) . ?
C20 C21 1.36(3) . ?
C21 C22 1.38(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O1 1.352(13) . ?
C23 C24 1.59(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O2 1.352(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O2 1.352(13) . ?
C25 C26 1.59(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O3 1.352(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O3 1.352(12) . ?
C27 C28 1.59(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O4 1.352(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.37(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N5 1.06(3) . ?
Cl1 Hg1 2.392(4) . ?
Hg1 N2 2.310(12) . ?
Hg1 N4 2.371(13) . ?
Hg1 N3 2.496(14) . ?
Hg1 N1 2.502(12) . ?
N2 H2 0.9300 . ?
N4 H4 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
Cl2 Hg2 Cl2 120.5(2) . 2_665 ?
Cl2 Hg2 Cl3 107.59(14) . . ?
Cl2 Hg2 Cl3 105.49(16) 2_665 . ?
Cl2 Hg2 Cl3 105.49(16) . 2_665 ?
Cl2 Hg2 Cl3 107.59(14) 2_665 2_665 ?
Cl3 Hg2 Cl3 110.0(2) . 2_665 ?
N1 C1 C2 115.2(12) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 113.7(15) . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 115.1(15) . . ?
N2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N3 C4 C3 111.9(15) . . ?
N3 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 113.6(14) . . ?
N3 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 110.4(14) . . ?
N4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 C8 111.5(12) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 115.5(13) . . ?
N1 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
N1 C9 C10 114.1(13) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 117.0(14) . . ?
C11 C10 C9 121.7(14) . . ?
C15 C10 C9 121.2(14) . . ?
C12 C11 C10 121.1(15) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 121.9(14) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
O1 C13 C12 127.7(17) . . ?
O1 C13 C14 114.9(17) . . ?
C12 C13 C14 117.3(15) . . ?
C15 C14 C13 121.1(17) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 121.5(16) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C17 C16 N3 114.1(15) . . ?
C17 C16 H16A 108.7 . . ?
N3 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
N3 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 115.0(17) . . ?
C18 C17 C16 123.7(16) . . ?
C22 C17 C16 121.2(17) . . ?
C17 C18 C19 122.8(15) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 121.0(17) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
O4 C20 C21 127(2) . . ?
O4 C20 C19 116(2) . . ?
C21 C20 C19 117.4(18) . . ?
C20 C21 C22 121.6(18) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 122.1(17) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
O1 C23 C24 103(2) . . ?
O1 C23 H23A 111.2 . . ?
C24 C23 H23A 111.2 . . ?
O1 C23 H23B 111.2 . . ?
C24 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
O2 C24 C23 110(2) . . ?
O2 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O2 C25 C26 100(3) . . ?
O2 C25 H25A 111.8 . . ?
C26 C25 H25A 111.8 . . ?
O2 C25 H25B 111.8 . . ?
C26 C25 H25B 111.8 . . ?
H25A C25 H25B 109.5 . . ?
O3 C26 C25 114(3) . . ?
O3 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
O3 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
O3 C27 C28 123(3) . . ?
O3 C27 H27A 106.5 . . ?
C28 C27 H27A 106.5 . . ?
O3 C27 H27B 106.5 . . ?
C28 C27 H27B 106.5 . . ?
H27A C27 H27B 106.5 . . ?
O4 C28 C27 112(3) . . ?
O4 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
O4 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C29 178(4) . . ?
N2 Hg1 N4 103.3(5) . . ?
N2 Hg1 Cl1 150.9(4) . . ?
N4 Hg1 Cl1 105.7(3) . . ?
N2 Hg1 N3 76.6(5) . . ?
N4 Hg1 N3 75.5(4) . . ?
Cl1 Hg1 N3 113.7(3) . . ?
N2 Hg1 N1 75.6(4) . . ?
N4 Hg1 N1 74.6(4) . . ?
Cl1 Hg1 N1 109.1(3) . . ?
N3 Hg1 N1 132.8(4) . . ?
C8 N1 C9 109.4(12) . . ?
C8 N1 C1 113.5(12) . . ?
C9 N1 C1 110.9(11) . . ?
C8 N1 Hg1 103.2(9) . . ?
C9 N1 Hg1 114.1(9) . . ?
C1 N1 Hg1 105.6(8) . . ?
C3 N2 C2 116.7(15) . . ?
C3 N2 Hg1 108.8(9) . . ?
C2 N2 Hg1 105.0(10) . . ?
C3 N2 H2 108.7 . . ?
C2 N2 H2 108.7 . . ?
Hg1 N2 H2 108.7 . . ?
C5 N3 C4 112.7(14) . . ?
C5 N3 C16 108.8(13) . . ?
C4 N3 C16 112.0(14) . . ?
C5 N3 Hg1 103.2(10) . . ?
C4 N3 Hg1 105.8(10) . . ?
C16 N3 Hg1 114.1(11) . . ?
C6 N4 C7 114.4(12) . . ?
C6 N4 Hg1 110.7(10) . . ?
C7 N4 Hg1 111.5(9) . . ?
C6 N4 H4 106.6 . . ?
C7 N4 H4 106.6 . . ?
Hg1 N4 H4 106.6 . . ?
C13 O1 C23 118.4(18) . . ?
C24 O2 C25 106(3) . . ?
C27 O3 C26 117(3) . . ?
C28 O4 C20 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.907
_refine_diff_density_min         -4.018
_refine_diff_density_rms         0.320
####################################################################### 
# 
# 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_zn_complex
_database_code_depnum_ccdc_archive 'CCDC 1524877'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_zn_complex          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
RESPONSE: The structure is seriously disordered.
;
_vrf_PLAT360_zn_complex          
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C25    -   C26    ..       1.28 Ang.
RESPONSE: The structure is seriously disordered.
;
_vrf_PLAT410_zn_complex          
;
PROBLEM: Short Intra H...H Contact  H25A   ..  H26A    ..       1.89 Ang.
RESPONSE: The structure is seriously disordered.
;
# Added during the CSD deposition process: Thursday 29 December 2016 05:54 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H96 Cl6 N11 O9.50 Zn3'
_chemical_formula_weight         1556.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pcca

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

_cell_length_a                   46.221(2)
_cell_length_b                   8.9997(4)
_cell_length_c                   17.4129(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7243.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4658
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3252
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_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 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33731
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         24.30
_reflns_number_total             5890
_reflns_number_gt                4718
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+62.4668P] 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         5890
_refine_ls_number_parameters     434
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C29 C 0.1159(2) 0.6503(12) 0.4706(7) 0.059(3) Uani 1 1 d D . .
O1W O 0.2500 0.5000 0.5173(7) 0.070(3) Uani 1 2 d S . .
C6 C 0.22504(16) 0.1695(9) 0.6590(4) 0.0309(18) Uani 1 1 d . . .
C26 C 0.0051(5) 0.569(2) 0.3853(12) 0.143(7) Uani 1 1 d U . .
Zn1 Zn 0.167173(18) 0.29187(9) 0.67796(5) 0.0242(2) Uani 1 1 d . . .
N5 N 0.1323(2) 0.6878(11) 0.5125(7) 0.082(3) Uani 1 1 d D . .
C3 C 0.16864(18) 0.3711(9) 0.5130(5) 0.0348(19) Uani 1 1 d . . .
Zn2 Zn 0.2500 0.0000 0.88486(7) 0.0279(3) Uani 1 2 d S . .
O2 O 0.02908(19) 0.7297(11) 0.4625(5) 0.089(3) Uani 1 1 d U . .
Cl1 Cl 0.13751(4) 0.1624(2) 0.75625(11) 0.0304(4) Uani 1 1 d . . .
Cl2 Cl 0.22977(6) 0.1857(2) 0.95543(14) 0.0509(6) Uani 1 1 d . . .
Cl3 Cl 0.21410(5) -0.0978(2) 0.81116(12) 0.0384(5) Uani 1 1 d . . .
O1 O 0.05373(14) 0.7238(7) 0.6060(4) 0.0597(19) Uani 1 1 d . . .
O3 O 0.0286(2) 0.4950(13) 0.3571(6) 0.103(3) Uani 1 1 d U . .
O4 O 0.05569(13) 0.2422(9) 0.4234(4) 0.060(2) Uani 1 1 d . . .
N1 N 0.17549(13) 0.5080(7) 0.7435(4) 0.0292(14) Uani 1 1 d . . .
N2 N 0.16603(14) 0.4442(7) 0.5889(4) 0.0322(15) Uani 1 1 d . . .
H2 H 0.1490 0.5054 0.5877 0.039 Uiso 1 1 d R . .
N3 N 0.17945(13) 0.1381(7) 0.5841(4) 0.0275(14) Uani 1 1 d . . .
N4 N 0.20771(13) 0.2382(7) 0.7215(4) 0.0272(14) Uani 1 1 d . . .
H4 H 0.2031 0.1617 0.7572 0.033 Uiso 1 1 d R . .
C1 C 0.18605(17) 0.6148(8) 0.6851(5) 0.035(2) Uani 1 1 d . . .
H1A H 0.2047 0.6567 0.7024 0.042 Uiso 1 1 calc R . .
H1B H 0.1721 0.6977 0.6808 0.042 Uiso 1 1 calc R . .
C2 C 0.19007(18) 0.5448(9) 0.6067(5) 0.038(2) Uani 1 1 d . . .
H2A H 0.1911 0.6237 0.5672 0.045 Uiso 1 1 calc R . .
H2B H 0.2085 0.4887 0.6057 0.045 Uiso 1 1 calc R . .
H3A H 0.1491 0.3429 0.4944 0.045 Uiso 1 1 d R . .
H3B H 0.1771 0.4413 0.4757 0.045 Uiso 1 1 d R . .
C4 C 0.18741(17) 0.2329(9) 0.5174(4) 0.0309(18) Uani 1 1 d . . .
H4A H 0.1852 0.1749 0.4695 0.037 Uiso 1 1 calc R . .
H4B H 0.2080 0.2627 0.5220 0.037 Uiso 1 1 calc R . .
C5 C 0.20581(16) 0.0624(9) 0.6162(5) 0.0334(18) Uani 1 1 d . . .
H5A H 0.2169 0.0168 0.5736 0.040 Uiso 1 1 calc R . .
H5B H 0.1997 -0.0180 0.6514 0.040 Uiso 1 1 calc R . .
H6A H 0.2323 0.2471 0.6235 0.040 Uiso 1 1 d R . .
H6B H 0.2419 0.1160 0.6807 0.040 Uiso 1 1 d R . .
C7 C 0.22155(17) 0.3689(8) 0.7579(5) 0.0350(19) Uani 1 1 d . . .
H7A H 0.2316 0.4290 0.7184 0.042 Uiso 1 1 calc R . .
H7B H 0.2361 0.3354 0.7959 0.042 Uiso 1 1 calc R . .
C8 C 0.19889(17) 0.4623(9) 0.7974(5) 0.0347(19) Uani 1 1 d . . .
H8A H 0.1904 0.4050 0.8403 0.042 Uiso 1 1 calc R . .
H8B H 0.2081 0.5521 0.8192 0.042 Uiso 1 1 calc R . .
C9 C 0.15130(16) 0.5743(9) 0.7890(5) 0.0319(18) Uani 1 1 d . . .
H9A H 0.1585 0.6640 0.8158 0.038 Uiso 1 1 calc R . .
H9B H 0.1451 0.5021 0.8286 0.038 Uiso 1 1 calc R . .
C10 C 0.12551(17) 0.6164(8) 0.7409(5) 0.0312(18) Uani 1 1 d . . .
C11 C 0.12055(18) 0.7634(9) 0.7205(5) 0.0351(19) Uani 1 1 d . . .
H11 H 0.1334 0.8381 0.7383 0.042 Uiso 1 1 calc R . .
C12 C 0.09708(19) 0.8046(9) 0.6744(5) 0.042(2) Uani 1 1 d . . .
H12 H 0.0945 0.9053 0.6595 0.051 Uiso 1 1 calc R . .
C13 C 0.07769(18) 0.6971(10) 0.6507(5) 0.043(2) Uani 1 1 d . . .
C14 C 0.08219(18) 0.5497(9) 0.6713(5) 0.039(2) Uani 1 1 d . . .
H14 H 0.0690 0.4753 0.6548 0.047 Uiso 1 1 calc R . .
C15 C 0.10547(17) 0.5114(9) 0.7151(5) 0.0364(19) Uani 1 1 d . . .
H15 H 0.1082 0.4100 0.7285 0.044 Uiso 1 1 calc R . .
C16 C 0.15828(17) 0.0206(9) 0.5607(5) 0.0330(18) Uani 1 1 d . . .
H16A H 0.1680 -0.0487 0.5250 0.040 Uiso 1 1 calc R . .
H16B H 0.1527 -0.0368 0.6069 0.040 Uiso 1 1 calc R . .
C17 C 0.13140(17) 0.0771(9) 0.5231(5) 0.0326(18) Uani 1 1 d . . .
C18 C 0.10976(18) 0.1499(10) 0.5644(5) 0.038(2) Uani 1 1 d . . .
H18 H 0.1121 0.1633 0.6182 0.045 Uiso 1 1 calc R . .
C19 C 0.08509(18) 0.2027(10) 0.5297(5) 0.041(2) Uani 1 1 d . . .
H19 H 0.0707 0.2509 0.5596 0.050 Uiso 1 1 calc R . .
C20 C 0.08112(19) 0.1861(11) 0.4507(5) 0.044(2) Uani 1 1 d . . .
C21 C 0.10189(19) 0.1145(10) 0.4090(5) 0.043(2) Uani 1 1 d . . .
H21 H 0.0991 0.1004 0.3555 0.051 Uiso 1 1 calc R . .
C22 C 0.12714(19) 0.0615(10) 0.4437(5) 0.039(2) Uani 1 1 d . . .
H22 H 0.1415 0.0145 0.4133 0.046 Uiso 1 1 calc R . .
C23 C 0.0534(2) 0.8585(12) 0.5635(7) 0.062(3) Uani 1 1 d . . .
H23A H 0.0714 0.8684 0.5330 0.074 Uiso 1 1 calc R . .
H23B H 0.0519 0.9447 0.5986 0.074 Uiso 1 1 calc R . .
C24 C 0.0275(2) 0.8523(14) 0.5115(8) 0.080(4) Uani 1 1 d . . .
H24A H 0.0097 0.8459 0.5428 0.096 Uiso 1 1 calc R . .
H24B H 0.0266 0.9445 0.4806 0.096 Uiso 1 1 calc R . .
C25 C 0.0047(4) 0.689(2) 0.4249(11) 0.124(6) Uani 1 1 d U . .
H25A H -0.0109 0.6793 0.4634 0.149 Uiso 1 1 calc R . .
H25B H -0.0007 0.7711 0.3901 0.149 Uiso 1 1 calc R . .
H26A H -0.0049 0.4928 0.4160 0.149 Uiso 1 1 d R . .
H26B H -0.0068 0.5870 0.3396 0.149 Uiso 1 1 d R . .
C27 C 0.0275(2) 0.3552(17) 0.3249(7) 0.081(4) Uani 1 1 d . . .
H27A H 0.0252 0.3645 0.2686 0.098 Uiso 1 1 calc R . .
H27B H 0.0103 0.3020 0.3450 0.098 Uiso 1 1 calc R . .
C28 C 0.0543(2) 0.2660(14) 0.3422(5) 0.059(3) Uani 1 1 d . . .
H28A H 0.0535 0.1694 0.3151 0.071 Uiso 1 1 calc R . .
H28B H 0.0717 0.3204 0.3246 0.071 Uiso 1 1 calc R . .
C30 C 0.0920(4) 0.597(2) 0.4214(11) 0.135(6) Uani 1 1 d DU . .
H30A H 0.0751 0.5744 0.4534 0.202 Uiso 1 1 calc R . .
H30B H 0.0981 0.5070 0.3941 0.202 Uiso 1 1 calc R . .
H30C H 0.0869 0.6742 0.3841 0.202 Uiso 1 1 calc R . .
N6 N 0.0132(7) 0.017(4) 0.726(2) 0.191(17) Uani 0.50 1 d PDU . 1
C31 C 0.0321(6) 0.085(4) 0.748(2) 0.108(10) Uani 0.50 1 d PDU A 1
C32 C 0.0562(5) 0.176(2) 0.7749(14) 0.062(6) Uani 0.50 1 d PDU A 1
H32A H 0.0560 0.2715 0.7482 0.094 Uiso 0.50 1 calc PR A 1
H32B H 0.0745 0.1244 0.7643 0.094 Uiso 0.50 1 calc PR A 1
H32C H 0.0543 0.1920 0.8303 0.094 Uiso 0.50 1 calc PR A 1
O2W O 0.0506(8) 0.173(4) 0.723(2) 0.082(10) Uani 0.25 1 d PU B 2


_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
C29 N5 1.103(13) . ?
C29 C30 1.479(18) . ?
C6 N4 1.486(10) . ?
C6 C5 1.509(11) . ?
C6 H6A 0.9905 . ?
C6 H6B 0.9920 . ?
C26 C25 1.28(2) . ?
C26 O3 1.37(2) . ?
C26 H26A 0.9863 . ?
C26 H26B 0.9828 . ?
Zn1 N2 2.071(6) . ?
Zn1 N4 2.078(6) . ?
Zn1 N3 2.216(6) . ?
Zn1 Cl1 2.257(2) . ?
Zn1 N1 2.288(6) . ?
C3 N2 1.480(10) . ?
C3 C4 1.518(11) . ?
C3 H3A 0.9917 . ?
C3 H3B 0.9869 . ?
Zn2 Cl3 2.275(2) . ?
Zn2 Cl3 2.275(2) 2 ?
Zn2 Cl2 2.275(2) . ?
Zn2 Cl2 2.275(2) 2 ?
O2 C25 1.353(18) . ?
O2 C24 1.396(15) . ?
O1 C13 1.375(10) . ?
O1 C23 1.420(11) . ?
O3 C27 1.378(17) . ?
O4 C20 1.365(10) . ?
O4 C28 1.430(11) . ?
N1 C1 1.482(10) . ?
N1 C8 1.490(10) . ?
N1 C9 1.494(10) . ?
N2 C2 1.467(10) . ?
N2 H2 0.9620 . ?
N3 C4 1.486(9) . ?
N3 C16 1.497(10) . ?
N3 C5 1.504(9) . ?
N4 C7 1.482(10) . ?
N4 H4 0.9514 . ?
C1 C2 1.514(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.509(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.505(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.389(11) . ?
C10 C15 1.398(11) . ?
C11 C12 1.400(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(12) . ?
C14 C15 1.363(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.494(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.395(12) . ?
C17 C22 1.404(12) . ?
C18 C19 1.376(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(13) . ?
C21 C22 1.398(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.500(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.506(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N6 C31 1.13(2) . ?
N6 N6 1.48(7) 3_556 ?
C31 C32 1.46(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
N5 C29 C30 174.0(15) . . ?
N4 C6 C5 108.1(6) . . ?
N4 C6 H6A 110.3 . . ?
C5 C6 H6A 110.0 . . ?
N4 C6 H6B 110.2 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.2 . . ?
C25 C26 O3 128(2) . . ?
C25 C26 H26A 106.6 . . ?
O3 C26 H26A 103.5 . . ?
C25 C26 H26B 106.8 . . ?
O3 C26 H26B 103.7 . . ?
H26A C26 H26B 106.7 . . ?
N2 Zn1 N4 116.7(3) . . ?
N2 Zn1 N3 82.4(2) . . ?
N4 Zn1 N3 83.9(2) . . ?
N2 Zn1 Cl1 141.13(19) . . ?
N4 Zn1 Cl1 101.97(19) . . ?
N3 Zn1 Cl1 106.19(17) . . ?
N2 Zn1 N1 79.4(2) . . ?
N4 Zn1 N1 82.2(2) . . ?
N3 Zn1 N1 148.9(2) . . ?
Cl1 Zn1 N1 103.86(17) . . ?
N2 C3 C4 111.4(6) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.1 . . ?
Cl3 Zn2 Cl3 111.31(12) . 2 ?
Cl3 Zn2 Cl2 106.80(9) . . ?
Cl3 Zn2 Cl2 108.68(8) 2 . ?
Cl3 Zn2 Cl2 108.68(8) . 2 ?
Cl3 Zn2 Cl2 106.80(9) 2 2 ?
Cl2 Zn2 Cl2 114.62(14) . 2 ?
C25 O2 C24 117.9(12) . . ?
C13 O1 C23 117.0(8) . . ?
C26 O3 C27 124.0(13) . . ?
C20 O4 C28 116.0(8) . . ?
C1 N1 C8 111.9(6) . . ?
C1 N1 C9 110.6(6) . . ?
C8 N1 C9 108.6(6) . . ?
C1 N1 Zn1 105.3(4) . . ?
C8 N1 Zn1 101.6(4) . . ?
C9 N1 Zn1 118.6(4) . . ?
C2 N2 C3 113.7(6) . . ?
C2 N2 Zn1 103.3(5) . . ?
C3 N2 Zn1 111.9(5) . . ?
C2 N2 H2 105.7 . . ?
C3 N2 H2 107.6 . . ?
Zn1 N2 H2 114.5 . . ?
C4 N3 C16 110.8(6) . . ?
C4 N3 C5 110.5(6) . . ?
C16 N3 C5 108.1(6) . . ?
C4 N3 Zn1 106.3(4) . . ?
C16 N3 Zn1 118.3(5) . . ?
C5 N3 Zn1 102.5(4) . . ?
C7 N4 C6 114.3(6) . . ?
C7 N4 Zn1 111.1(4) . . ?
C6 N4 Zn1 108.4(4) . . ?
C7 N4 H4 112.9 . . ?
C6 N4 H4 107.3 . . ?
Zn1 N4 H4 101.9 . . ?
N1 C1 C2 112.9(6) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 110.8(6) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N3 C4 C3 111.6(6) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 111.8(6) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N4 C7 C8 109.7(6) . . ?
N4 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C7 111.8(6) . . ?
N1 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 113.5(6) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C15 116.9(8) . . ?
C11 C10 C9 120.9(7) . . ?
C15 C10 C9 122.2(7) . . ?
C10 C11 C12 121.8(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 119.3(8) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O1 C13 C12 124.7(8) . . ?
O1 C13 C14 115.7(8) . . ?
C12 C13 C14 119.6(8) . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 122.1(8) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
C17 C16 N3 115.0(6) . . ?
C17 C16 H16A 108.5 . . ?
N3 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
N3 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C22 117.0(8) . . ?
C18 C17 C16 122.0(7) . . ?
C22 C17 C16 121.0(8) . . ?
C19 C18 C17 122.0(8) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 120.3(9) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 O4 126.5(8) . . ?
C21 C20 C19 118.8(8) . . ?
O4 C20 C19 114.6(9) . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 120.6(8) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O1 C23 C24 107.0(9) . . ?
O1 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O1 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
O2 C24 C23 111.0(9) . . ?
O2 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
O2 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 O2 118.5(18) . . ?
C26 C25 H25A 107.7 . . ?
O2 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
O2 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
O3 C27 C28 111.9(10) . . ?
O3 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
O3 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O4 C28 C27 108.3(9) . . ?
O4 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N6 N6 117(4) . 3_556 ?
N6 C31 C32 178(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30A O2 0.98 2.55 3.22(2) 125.9 .
C5 H5B Cl3 0.99 2.95 3.709(8) 134.2 .
C2 H2B O1W 0.99 2.46 3.203(10) 131.3 .
N4 H4 Cl3 0.95 2.57 3.416(7) 148.6 .
N2 H2 N5 0.96 2.24 3.002(12) 135.7 .
C30 H30A O2 0.98 2.55 3.22(2) 125.9 .
C5 H5B Cl3 0.99 2.95 3.709(8) 134.2 .
C2 H2B O1W 0.99 2.46 3.203(10) 131.3 .
N4 H4 Cl3 0.95 2.57 3.416(7) 148.6 .
N2 H2 N5 0.96 2.24 3.002(12) 135.7 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.30
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.161
