# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1402698'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 Cl4 N26 O23 Zn'
_chemical_formula_weight         1512.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.4668(10)
_cell_length_b                   19.1843(12)
_cell_length_c                   21.8267(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.312(2)
_cell_angle_gamma                90.00
_cell_volume                     6466.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker Smart Apex 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_%        none
_diffrn_reflns_number            68606
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12502
_reflns_number_gt                8647
_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)+(0.1656P)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         12502
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2273
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.66457(3) 0.05434(3) 0.41242(3) 0.0585(2) Uani 1 1 d . . .
Cl1 Cl 0.57620(10) -0.03842(9) 0.37502(12) 0.1082(7) Uani 1 1 d . . .
Cl2 Cl 0.66487(10) 0.08526(9) 0.51302(7) 0.0848(4) Uani 1 1 d . . .
Cl3 Cl 0.61626(9) 0.15167(8) 0.34911(8) 0.0873(5) Uani 1 1 d . . .
Cl4 Cl 0.79708(7) 0.03135(6) 0.40814(7) 0.0657(4) Uani 1 1 d . . .
C37 C 1.0181(2) 0.35293(18) 0.59882(17) 0.0351(8) Uani 1 1 d . . .
H37 H 0.9807 0.3742 0.5607 0.042 Uiso 1 1 calc R . .
C38 C 1.1065(2) 0.36374(17) 0.61871(17) 0.0318(7) Uani 1 1 d . . .
C39 C 1.1620(2) 0.33669(19) 0.67589(18) 0.0362(8) Uani 1 1 d . . .
H39 H 1.2216 0.3463 0.6894 0.043 Uiso 1 1 calc R . .
C40 C 1.1293(2) 0.29495(18) 0.71381(17) 0.0347(7) Uani 1 1 d . . .
H40 H 1.1665 0.2760 0.7533 0.042 Uiso 1 1 calc R . .
C41 C 1.0410(2) 0.28149(17) 0.69284(16) 0.0316(7) Uani 1 1 d . . .
C42 C 0.9853(2) 0.30985(18) 0.63637(18) 0.0353(8) Uani 1 1 d . . .
H42 H 0.9256 0.3005 0.6230 0.042 Uiso 1 1 calc R . .
N25 N 1.1368(2) 0.40859(16) 0.57663(15) 0.0385(7) Uani 1 1 d . . .
H25A H 1.1947 0.4128 0.5938 0.058 Uiso 1 1 calc R . .
H25B H 1.1122 0.4510 0.5737 0.058 Uiso 1 1 calc R . .
H25C H 1.1219 0.3895 0.5366 0.058 Uiso 1 1 calc R . .
N26 N 1.0090(2) 0.23422(16) 0.73225(16) 0.0420(7) Uani 1 1 d . . .
H26A H 1.0536 0.2200 0.7674 0.063 Uiso 1 1 calc R . .
H26B H 0.9838 0.1970 0.7081 0.063 Uiso 1 1 calc R . .
H26C H 0.9701 0.2567 0.7455 0.063 Uiso 1 1 calc R . .
C1 C 1.1218(3) 0.2447(2) 0.50479(18) 0.0428(9) Uani 1 1 d . . .
C2 C 1.1666(3) 0.1415(2) 0.56376(18) 0.0435(9) Uani 1 1 d . . .
H2 H 1.1985 0.1030 0.5520 0.052 Uiso 1 1 calc R . .
C3 C 1.0681(3) 0.1374(2) 0.52511(19) 0.0445(9) Uani 1 1 d . . .
H3 H 1.0535 0.0988 0.4930 0.053 Uiso 1 1 calc R . .
C4 C 1.0930(3) 0.12531(18) 0.63648(18) 0.0384(8) Uani 1 1 d . . .
C5 C 0.9663(3) 0.2222(2) 0.44329(18) 0.0435(9) Uani 1 1 d . . .
H5A H 0.9751 0.2595 0.4156 0.052 Uiso 1 1 calc R . .
H5B H 0.9454 0.1810 0.4157 0.052 Uiso 1 1 calc R . .
C6 C 0.9434(3) 0.1046(2) 0.5622(2) 0.0487(10) Uani 1 1 d . . .
H6A H 0.9403 0.0780 0.5996 0.058 Uiso 1 1 calc R . .
H6B H 0.9269 0.0733 0.5243 0.058 Uiso 1 1 calc R . .
C7 C 0.8711(2) 0.31116(19) 0.46277(17) 0.0372(8) Uani 1 1 d . . .
C8 C 0.8428(3) 0.19608(19) 0.48629(19) 0.0416(9) Uani 1 1 d . . .
H8 H 0.8156 0.1623 0.4508 0.050 Uiso 1 1 calc R . .
C9 C 0.7752(2) 0.24626(19) 0.49756(18) 0.0397(8) Uani 1 1 d . . .
H9 H 0.7157 0.2347 0.4686 0.048 Uiso 1 1 calc R . .
C10 C 0.8444(2) 0.18236(19) 0.59309(19) 0.0408(9) Uani 1 1 d . . .
C11 C 0.7545(2) 0.37859(19) 0.48141(18) 0.0393(8) Uani 1 1 d . . .
H11A H 0.6922 0.3689 0.4651 0.047 Uiso 1 1 calc R . .
H11B H 0.7664 0.4108 0.4508 0.047 Uiso 1 1 calc R . .
C12 C 0.7314(3) 0.2641(2) 0.5987(2) 0.0441(9) Uani 1 1 d . . .
H12A H 0.6722 0.2680 0.5674 0.053 Uiso 1 1 calc R . .
H12B H 0.7302 0.2323 0.6335 0.053 Uiso 1 1 calc R . .
C13 C 0.8272(2) 0.47085(18) 0.56088(18) 0.0356(8) Uani 1 1 d . . .
C14 C 0.7347(2) 0.3970(2) 0.59204(18) 0.0407(8) Uani 1 1 d . . .
H14 H 0.6710 0.4011 0.5720 0.049 Uiso 1 1 calc R . .
C15 C 0.7735(2) 0.4527(2) 0.64621(19) 0.0421(9) Uani 1 1 d . . .
H15 H 0.7279 0.4812 0.6540 0.050 Uiso 1 1 calc R . .
C16 C 0.8112(2) 0.3409(2) 0.69027(19) 0.0413(9) Uani 1 1 d . . .
C17 C 0.8757(3) 0.5553(2) 0.6531(2) 0.0438(9) Uani 1 1 d . . .
H17A H 0.8435 0.5780 0.6778 0.053 Uiso 1 1 calc R . .
H17B H 0.8801 0.5884 0.6201 0.053 Uiso 1 1 calc R . .
C18 C 0.8707(3) 0.4393(2) 0.76607(19) 0.0429(9) Uani 1 1 d . . .
H18A H 0.8640 0.4093 0.8004 0.052 Uiso 1 1 calc R . .
H18B H 0.8489 0.4858 0.7709 0.052 Uiso 1 1 calc R . .
C19 C 1.0331(3) 0.57978(18) 0.70343(18) 0.0391(8) Uani 1 1 d . . .
C20 C 0.9891(2) 0.46802(18) 0.72145(17) 0.0349(8) Uani 1 1 d . . .
H20 H 0.9741 0.4340 0.6851 0.042 Uiso 1 1 calc R . .
C21 C 1.0879(2) 0.47473(18) 0.75486(18) 0.0362(8) Uani 1 1 d . . .
H21 H 1.1189 0.4389 0.7389 0.043 Uiso 1 1 calc R . .
C22 C 1.0258(3) 0.44733(18) 0.83354(19) 0.0381(8) Uani 1 1 d . . .
C23 C 1.1937(3) 0.5703(2) 0.7475(2) 0.0521(11) Uani 1 1 d . . .
H23A H 1.1938 0.5943 0.7079 0.063 Uiso 1 1 calc R . .
H23B H 1.2103 0.6040 0.7835 0.063 Uiso 1 1 calc R . .
C24 C 1.1833(3) 0.4741(2) 0.8755(2) 0.0488(10) Uani 1 1 d . . .
H24A H 1.1925 0.5237 0.8861 0.059 Uiso 1 1 calc R . .
H24B H 1.1824 0.4496 0.9147 0.059 Uiso 1 1 calc R . .
C25 C 1.2905(2) 0.4891(2) 0.7180(2) 0.0465(10) Uani 1 1 d . . .
C26 C 1.3034(3) 0.4910(2) 0.8285(2) 0.0491(10) Uani 1 1 d . . .
H26 H 1.3322 0.5303 0.8574 0.059 Uiso 1 1 calc R . .
C27 C 1.3703(3) 0.4379(2) 0.8194(2) 0.0511(10) Uani 1 1 d . . .
H27 H 1.4303 0.4493 0.8475 0.061 Uiso 1 1 calc R . .
C28 C 1.2788(2) 0.3805(2) 0.8643(2) 0.0469(10) Uani 1 1 d . . .
C29 C 1.4119(3) 0.4112(3) 0.7202(2) 0.0557(11) Uani 1 1 d . . .
H29A H 1.4711 0.4076 0.7516 0.067 Uiso 1 1 calc R . .
H29B H 1.4137 0.4400 0.6836 0.067 Uiso 1 1 calc R . .
C30 C 1.3902(3) 0.3073(3) 0.8431(2) 0.0541(10) Uani 1 1 d . . .
H30A H 1.4522 0.3181 0.8578 0.065 Uiso 1 1 calc R . .
H30B H 1.3800 0.2783 0.8766 0.065 Uiso 1 1 calc R . .
C31 C 1.3362(2) 0.3290(2) 0.6313(2) 0.0467(10) Uani 1 1 d . . .
C32 C 1.4059(2) 0.2782(2) 0.7332(2) 0.0473(9) Uani 1 1 d . . .
H32 H 1.4696 0.2726 0.7510 0.057 Uiso 1 1 calc R . .
C33 C 1.3620(3) 0.2198(2) 0.6825(2) 0.0468(9) Uani 1 1 d . . .
H33 H 1.4049 0.1858 0.6779 0.056 Uiso 1 1 calc R . .
C34 C 1.3118(3) 0.2127(2) 0.7702(2) 0.0455(9) Uani 1 1 d . . .
C35 C 1.2807(3) 0.2289(3) 0.5584(2) 0.0573(11) Uani 1 1 d . . .
H35A H 1.3135 0.1875 0.5545 0.069 Uiso 1 1 calc R . .
H35B H 1.2832 0.2626 0.5253 0.069 Uiso 1 1 calc R . .
C36 C 1.2533(3) 0.1244(2) 0.6842(2) 0.0458(9) Uani 1 1 d . . .
H36A H 1.2407 0.1007 0.7196 0.055 Uiso 1 1 calc R . .
H36B H 1.2892 0.0932 0.6688 0.055 Uiso 1 1 calc R . .
N1 N 1.1905(2) 0.20898(18) 0.54488(16) 0.0460(8) Uani 1 1 d . . .
N2 N 1.0486(2) 0.20569(16) 0.49329(15) 0.0426(7) Uani 1 1 d . . .
N3 N 1.1724(2) 0.13751(17) 0.63088(15) 0.0422(7) Uani 1 1 d . . .
N4 N 1.0313(2) 0.12703(16) 0.57584(15) 0.0417(7) Uani 1 1 d . . .
N5 N 0.9008(2) 0.24399(16) 0.46960(15) 0.0404(7) Uani 1 1 d . . .
N6 N 0.8009(2) 0.31456(16) 0.48313(16) 0.0419(7) Uani 1 1 d . . .
N7 N 0.8810(2) 0.16232(16) 0.54871(16) 0.0412(7) Uani 1 1 d . . .
N8 N 0.7864(2) 0.23427(16) 0.56547(16) 0.0417(7) Uani 1 1 d . . .
N9 N 0.77784(19) 0.41202(17) 0.54535(14) 0.0383(7) Uani 1 1 d . . .
N10 N 0.8288(2) 0.49460(16) 0.62077(15) 0.0398(7) Uani 1 1 d . . .
N11 N 0.7604(2) 0.33209(17) 0.62666(15) 0.0414(7) Uani 1 1 d . . .
N12 N 0.8209(2) 0.41127(17) 0.70284(15) 0.0413(7) Uani 1 1 d . . .
N13 N 0.9631(2) 0.53793(15) 0.69766(15) 0.0382(7) Uani 1 1 d . . .
N14 N 1.1061(2) 0.54386(16) 0.73741(16) 0.0414(7) Uani 1 1 d . . .
N15 N 0.9614(2) 0.44385(17) 0.77357(15) 0.0401(7) Uani 1 1 d . . .
N16 N 1.1007(2) 0.46485(19) 0.82370(16) 0.0473(8) Uani 1 1 d . . .
N17 N 1.2559(2) 0.51413(17) 0.76245(17) 0.0457(8) Uani 1 1 d . . .
N18 N 1.3577(2) 0.44544(19) 0.75165(19) 0.0509(9) Uani 1 1 d . . .
N19 N 1.2535(2) 0.44803(19) 0.85755(17) 0.0474(8) Uani 1 1 d . . .
N20 N 1.3421(2) 0.37192(19) 0.83698(17) 0.0498(8) Uani 1 1 d . . .
N21 N 1.3813(2) 0.34158(18) 0.69584(18) 0.0480(8) Uani 1 1 d . . .
N22 N 1.3219(2) 0.25933(19) 0.62297(17) 0.0505(8) Uani 1 1 d . . .
N23 N 1.3675(2) 0.2684(2) 0.78355(17) 0.0512(8) Uani 1 1 d . . .
N24 N 1.3018(2) 0.18768(18) 0.70956(16) 0.0455(8) Uani 1 1 d . . .
O1 O 1.1243(2) 0.30359(15) 0.48149(13) 0.0497(7) Uani 1 1 d . . .
O2 O 0.9024(2) 0.35986(14) 0.44362(13) 0.0488(7) Uani 1 1 d . . .
O3 O 0.86451(18) 0.49896(13) 0.52775(12) 0.0440(6) Uani 1 1 d . . .
O4 O 1.0301(2) 0.63917(14) 0.68221(14) 0.0498(7) Uani 1 1 d . . .
O5 O 1.26501(19) 0.50268(15) 0.66006(16) 0.0527(7) Uani 1 1 d . . .
O6 O 1.31141(19) 0.37338(17) 0.58800(15) 0.0554(7) Uani 1 1 d . . .
O7 O 1.07993(18) 0.11442(14) 0.68764(13) 0.0466(6) Uani 1 1 d . . .
O8 O 0.86135(19) 0.15885(15) 0.64831(14) 0.0508(7) Uani 1 1 d . . .
O9 O 0.84313(18) 0.29492(15) 0.73006(14) 0.0488(7) Uani 1 1 d . . .
O10 O 1.01749(18) 0.43545(15) 0.88581(13) 0.0482(7) Uani 1 1 d . . .
O11 O 1.25026(19) 0.33441(17) 0.88984(15) 0.0560(7) Uani 1 1 d . . .
O12 O 1.27458(19) 0.18973(16) 0.80581(14) 0.0520(7) Uani 1 1 d . . .
O1W O 1.0399(2) 0.51679(14) 0.58102(15) 0.0528(7) Uani 1 1 d . . .
O2W O 1.1028(3) 0.2580(2) 0.85667(16) 0.0892(13) Uani 1 1 d . . .
O3W O 0.5376(3) 0.3177(3) 0.4560(4) 0.167(3) Uani 1 1 d . . .
O5W O 1.4545(4) 0.4142(5) 0.9822(3) 0.166(3) Uani 1 1 d . . .
O4W O 1.2285(7) 0.7417(5) 0.6803(3) 0.207(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 Cl4 2.2596(12) . ?
Zn1 Cl1 2.2641(15) . ?
Zn1 Cl2 2.2727(17) . ?
Zn1 Cl3 2.2946(15) . ?
C37 C38 1.383(5) . ?
C37 C42 1.399(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.367(5) . ?
C38 N25 1.466(4) . ?
C39 C40 1.387(5) . ?
C39 H39 0.9400 . ?
C40 C41 1.389(5) . ?
C40 H40 0.9400 . ?
C41 C42 1.368(5) . ?
C41 N26 1.467(4) . ?
C42 H42 0.9400 . ?
N25 H25A 0.9000 . ?
N25 H25B 0.9000 . ?
N25 H25C 0.9000 . ?
N26 H26A 0.9000 . ?
N26 H26B 0.9000 . ?
N26 H26C 0.9000 . ?
C1 O1 1.245(5) . ?
C1 N1 1.353(5) . ?
C1 N2 1.366(5) . ?
C2 N3 1.436(5) . ?
C2 N1 1.455(5) . ?
C2 C3 1.548(6) . ?
C2 H2 0.9900 . ?
C3 N4 1.449(5) . ?
C3 N2 1.465(5) . ?
C3 H3 0.9900 . ?
C4 O7 1.226(5) . ?
C4 N4 1.361(5) . ?
C4 N3 1.375(5) . ?
C5 N5 1.449(5) . ?
C5 N2 1.450(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.438(5) . ?
C6 N7 1.470(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.209(4) . ?
C7 N5 1.368(5) . ?
C7 N6 1.378(5) . ?
C8 N7 1.441(5) . ?
C8 N5 1.459(5) . ?
C8 C9 1.554(6) . ?
C8 H8 0.9900 . ?
C9 N6 1.445(5) . ?
C9 N8 1.447(5) . ?
C9 H9 0.9900 . ?
C10 O8 1.225(5) . ?
C10 N7 1.363(5) . ?
C10 N8 1.366(5) . ?
C11 N6 1.440(5) . ?
C11 N9 1.461(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.450(5) . ?
C12 N8 1.459(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.224(4) . ?
C13 N9 1.363(5) . ?
C13 N10 1.376(5) . ?
C14 N11 1.441(5) . ?
C14 N9 1.459(5) . ?
C14 C15 1.557(6) . ?
C14 H14 0.9900 . ?
C15 N12 1.449(5) . ?
C15 N10 1.460(5) . ?
C15 H15 0.9900 . ?
C16 O9 1.221(5) . ?
C16 N11 1.360(5) . ?
C16 N12 1.376(5) . ?
C17 N10 1.439(5) . ?
C17 N13 1.469(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.443(5) . ?
C18 N15 1.449(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 O4 1.224(5) . ?
C19 N14 1.360(5) . ?
C19 N13 1.374(5) . ?
C20 N15 1.441(4) . ?
C20 N13 1.448(5) . ?
C20 C21 1.540(5) . ?
C20 H20 0.9900 . ?
C21 N14 1.440(5) . ?
C21 N16 1.455(5) . ?
C21 H21 0.9900 . ?
C22 O10 1.217(4) . ?
C22 N16 1.366(5) . ?
C22 N15 1.370(5) . ?
C23 N17 1.443(6) . ?
C23 N14 1.472(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 N19 1.433(5) . ?
C24 N16 1.446(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 O5 1.215(5) . ?
C25 N17 1.371(5) . ?
C25 N18 1.379(6) . ?
C26 N17 1.451(6) . ?
C26 N19 1.455(5) . ?
C26 C27 1.564(6) . ?
C26 H26 0.9900 . ?
C27 N18 1.428(6) . ?
C27 N20 1.444(6) . ?
C27 H27 0.9900 . ?
C28 O11 1.223(5) . ?
C28 N19 1.353(6) . ?
C28 N20 1.379(5) . ?
C29 N18 1.459(5) . ?
C29 N21 1.460(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 N23 1.431(6) . ?
C30 N20 1.452(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O6 1.231(5) . ?
C31 N22 1.359(6) . ?
C31 N21 1.367(6) . ?
C32 N21 1.441(6) . ?
C32 N23 1.459(5) . ?
C32 C33 1.564(6) . ?
C32 H32 0.9900 . ?
C33 N22 1.451(6) . ?
C33 N24 1.456(5) . ?
C33 H33 0.9900 . ?
C34 O12 1.226(5) . ?
C34 N24 1.363(5) . ?
C34 N23 1.372(6) . ?
C35 N22 1.457(6) . ?
C35 N1 1.461(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 N24 1.452(5) . ?
C36 N3 1.454(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 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
Cl4 Zn1 Cl1 109.91(5) . . ?
Cl4 Zn1 Cl2 114.37(6) . . ?
Cl1 Zn1 Cl2 109.82(8) . . ?
Cl4 Zn1 Cl3 105.77(6) . . ?
Cl1 Zn1 Cl3 112.17(8) . . ?
Cl2 Zn1 Cl3 104.69(7) . . ?
C38 C37 C42 118.9(3) . . ?
C38 C37 H37 120.5 . . ?
C42 C37 H37 120.5 . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 N25 122.0(3) . . ?
C37 C38 N25 116.1(3) . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 N26 120.6(3) . . ?
C40 C41 N26 118.0(3) . . ?
C41 C42 C37 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C38 N25 H25A 109.5 . . ?
C38 N25 H25B 109.5 . . ?
H25A N25 H25B 109.5 . . ?
C38 N25 H25C 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
C41 N26 H26A 109.5 . . ?
C41 N26 H26B 109.5 . . ?
H26A N26 H26B 109.5 . . ?
C41 N26 H26C 109.5 . . ?
H26A N26 H26C 109.5 . . ?
H26B N26 H26C 109.5 . . ?
O1 C1 N1 125.8(4) . . ?
O1 C1 N2 125.1(4) . . ?
N1 C1 N2 109.1(3) . . ?
N3 C2 N1 114.0(3) . . ?
N3 C2 C3 103.9(3) . . ?
N1 C2 C3 103.1(3) . . ?
N3 C2 H2 111.8 . . ?
N1 C2 H2 111.8 . . ?
C3 C2 H2 111.8 . . ?
N4 C3 N2 113.8(3) . . ?
N4 C3 C2 103.1(3) . . ?
N2 C3 C2 103.3(3) . . ?
N4 C3 H3 112.0 . . ?
N2 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
O7 C4 N4 125.6(4) . . ?
O7 C4 N3 125.7(4) . . ?
N4 C4 N3 108.7(3) . . ?
N5 C5 N2 113.3(3) . . ?
N5 C5 H5A 108.9 . . ?
N2 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
N2 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N7 113.5(3) . . ?
N4 C6 H6A 108.9 . . ?
N7 C6 H6A 108.9 . . ?
N4 C6 H6B 108.9 . . ?
N7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 N5 126.0(3) . . ?
O2 C7 N6 125.5(3) . . ?
N5 C7 N6 108.5(3) . . ?
N7 C8 N5 114.2(3) . . ?
N7 C8 C9 103.3(3) . . ?
N5 C8 C9 102.5(3) . . ?
N7 C8 H8 112.0 . . ?
N5 C8 H8 112.0 . . ?
C9 C8 H8 112.0 . . ?
N6 C9 N8 115.1(3) . . ?
N6 C9 C8 104.3(3) . . ?
N8 C9 C8 102.7(3) . . ?
N6 C9 H9 111.4 . . ?
N8 C9 H9 111.4 . . ?
C8 C9 H9 111.4 . . ?
O8 C10 N7 126.1(4) . . ?
O8 C10 N8 126.1(4) . . ?
N7 C10 N8 107.8(3) . . ?
N6 C11 N9 112.8(3) . . ?
N6 C11 H11A 109.0 . . ?
N9 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
N9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 N8 113.1(3) . . ?
N11 C12 H12A 109.0 . . ?
N8 C12 H12A 109.0 . . ?
N11 C12 H12B 109.0 . . ?
N8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O3 C13 N9 126.6(3) . . ?
O3 C13 N10 124.6(3) . . ?
N9 C13 N10 108.9(3) . . ?
N11 C14 N9 114.4(3) . . ?
N11 C14 C15 103.1(3) . . ?
N9 C14 C15 102.9(3) . . ?
N11 C14 H14 111.9 . . ?
N9 C14 H14 111.9 . . ?
C15 C14 H14 111.9 . . ?
N12 C15 N10 113.9(3) . . ?
N12 C15 C14 103.2(3) . . ?
N10 C15 C14 103.6(3) . . ?
N12 C15 H15 111.9 . . ?
N10 C15 H15 111.9 . . ?
C14 C15 H15 111.9 . . ?
O9 C16 N11 126.6(4) . . ?
O9 C16 N12 125.1(4) . . ?
N11 C16 N12 108.3(3) . . ?
N10 C17 N13 112.1(3) . . ?
N10 C17 H17A 109.2 . . ?
N13 C17 H17A 109.2 . . ?
N10 C17 H17B 109.2 . . ?
N13 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N12 C18 N15 110.6(3) . . ?
N12 C18 H18A 109.5 . . ?
N15 C18 H18A 109.5 . . ?
N12 C18 H18B 109.5 . . ?
N15 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O4 C19 N14 126.2(4) . . ?
O4 C19 N13 125.9(4) . . ?
N14 C19 N13 107.9(3) . . ?
N15 C20 N13 116.5(3) . . ?
N15 C20 C21 103.0(3) . . ?
N13 C20 C21 102.9(3) . . ?
N15 C20 H20 111.2 . . ?
N13 C20 H20 111.2 . . ?
C21 C20 H20 111.2 . . ?
N14 C21 N16 115.1(3) . . ?
N14 C21 C20 103.6(3) . . ?
N16 C21 C20 103.3(3) . . ?
N14 C21 H21 111.4 . . ?
N16 C21 H21 111.4 . . ?
C20 C21 H21 111.4 . . ?
O10 C22 N16 126.5(4) . . ?
O10 C22 N15 125.8(3) . . ?
N16 C22 N15 107.7(3) . . ?
N17 C23 N14 111.0(3) . . ?
N17 C23 H23A 109.4 . . ?
N14 C23 H23A 109.4 . . ?
N17 C23 H23B 109.4 . . ?
N14 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N19 C24 N16 111.8(3) . . ?
N19 C24 H24A 109.3 . . ?
N16 C24 H24A 109.3 . . ?
N19 C24 H24B 109.3 . . ?
N16 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O5 C25 N17 125.7(4) . . ?
O5 C25 N18 127.4(4) . . ?
N17 C25 N18 106.9(4) . . ?
N17 C26 N19 114.5(3) . . ?
N17 C26 C27 103.5(3) . . ?
N19 C26 C27 102.4(3) . . ?
N17 C26 H26 111.9 . . ?
N19 C26 H26 111.9 . . ?
C27 C26 H26 111.9 . . ?
N18 C27 N20 114.8(3) . . ?
N18 C27 C26 102.1(4) . . ?
N20 C27 C26 103.4(3) . . ?
N18 C27 H27 111.9 . . ?
N20 C27 H27 111.9 . . ?
C26 C27 H27 111.9 . . ?
O11 C28 N19 126.1(4) . . ?
O11 C28 N20 125.4(4) . . ?
N19 C28 N20 108.5(4) . . ?
N18 C29 N21 113.1(3) . . ?
N18 C29 H29A 109.0 . . ?
N21 C29 H29A 109.0 . . ?
N18 C29 H29B 109.0 . . ?
N21 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N23 C30 N20 113.6(3) . . ?
N23 C30 H30A 108.8 . . ?
N20 C30 H30A 108.8 . . ?
N23 C30 H30B 108.8 . . ?
N20 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O6 C31 N22 125.6(4) . . ?
O6 C31 N21 125.9(4) . . ?
N22 C31 N21 108.5(4) . . ?
N21 C32 N23 115.1(3) . . ?
N21 C32 C33 103.6(3) . . ?
N23 C32 C33 103.0(3) . . ?
N21 C32 H32 111.5 . . ?
N23 C32 H32 111.5 . . ?
C33 C32 H32 111.5 . . ?
N22 C33 N24 114.9(3) . . ?
N22 C33 C32 102.3(3) . . ?
N24 C33 C32 103.2(3) . . ?
N22 C33 H33 111.9 . . ?
N24 C33 H33 111.9 . . ?
C32 C33 H33 111.9 . . ?
O12 C34 N24 124.7(4) . . ?
O12 C34 N23 126.1(4) . . ?
N24 C34 N23 109.1(4) . . ?
N22 C35 N1 113.5(3) . . ?
N22 C35 H35A 108.9 . . ?
N1 C35 H35A 108.9 . . ?
N22 C35 H35B 108.9 . . ?
N1 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N24 C36 N3 113.0(3) . . ?
N24 C36 H36A 109.0 . . ?
N3 C36 H36A 109.0 . . ?
N24 C36 H36B 109.0 . . ?
N3 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C1 N1 C2 112.7(3) . . ?
C1 N1 C35 124.2(4) . . ?
C2 N1 C35 122.2(4) . . ?
C1 N2 C5 123.6(3) . . ?
C1 N2 C3 111.6(3) . . ?
C5 N2 C3 123.1(3) . . ?
C4 N3 C2 111.8(3) . . ?
C4 N3 C36 122.3(3) . . ?
C2 N3 C36 122.9(3) . . ?
C4 N4 C6 123.5(3) . . ?
C4 N4 C3 112.2(3) . . ?
C6 N4 C3 122.7(3) . . ?
C7 N5 C5 121.0(3) . . ?
C7 N5 C8 112.4(3) . . ?
C5 N5 C8 124.0(3) . . ?
C7 N6 C11 122.0(3) . . ?
C7 N6 C9 111.7(3) . . ?
C11 N6 C9 125.9(3) . . ?
C10 N7 C8 112.9(3) . . ?
C10 N7 C6 121.5(3) . . ?
C8 N7 C6 125.0(3) . . ?
C10 N8 C9 112.9(3) . . ?
C10 N8 C12 121.7(3) . . ?
C9 N8 C12 124.5(3) . . ?
C13 N9 C14 112.5(3) . . ?
C13 N9 C11 122.5(3) . . ?
C14 N9 C11 123.4(3) . . ?
C13 N10 C17 124.3(3) . . ?
C13 N10 C15 111.7(3) . . ?
C17 N10 C15 123.9(3) . . ?
C16 N11 C14 113.1(3) . . ?
C16 N11 C12 122.5(3) . . ?
C14 N11 C12 124.3(3) . . ?
C16 N12 C18 123.0(3) . . ?
C16 N12 C15 112.2(3) . . ?
C18 N12 C15 124.8(3) . . ?
C19 N13 C20 112.0(3) . . ?
C19 N13 C17 121.7(3) . . ?
C20 N13 C17 123.2(3) . . ?
C19 N14 C21 112.7(3) . . ?
C19 N14 C23 122.8(3) . . ?
C21 N14 C23 124.1(3) . . ?
C22 N15 C20 112.8(3) . . ?
C22 N15 C18 122.4(3) . . ?
C20 N15 C18 121.8(3) . . ?
C22 N16 C24 124.2(3) . . ?
C22 N16 C21 112.3(3) . . ?
C24 N16 C21 123.5(3) . . ?
C25 N17 C23 122.5(4) . . ?
C25 N17 C26 112.5(3) . . ?
C23 N17 C26 123.2(3) . . ?
C25 N18 C27 114.5(3) . . ?
C25 N18 C29 122.2(4) . . ?
C27 N18 C29 123.3(4) . . ?
C28 N19 C24 123.4(4) . . ?
C28 N19 C26 113.0(3) . . ?
C24 N19 C26 123.5(4) . . ?
C28 N20 C27 111.8(3) . . ?
C28 N20 C30 122.2(4) . . ?
C27 N20 C30 123.8(3) . . ?
C31 N21 C32 112.3(3) . . ?
C31 N21 C29 122.1(4) . . ?
C32 N21 C29 124.9(4) . . ?
C31 N22 C33 113.0(4) . . ?
C31 N22 C35 121.6(4) . . ?
C33 N22 C35 124.8(4) . . ?
C34 N23 C30 123.0(4) . . ?
C34 N23 C32 111.9(3) . . ?
C30 N23 C32 124.8(4) . . ?
C34 N24 C36 122.0(4) . . ?
C34 N24 C33 112.0(3) . . ?
C36 N24 C33 124.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.090

# Details about the Squeezed Material              
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.069 1.016 1240 329 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1402699'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 Cl4 N26 O18 Zn'
_chemical_formula_weight         1422.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   23.4746(18)
_cell_length_b                   10.5039(8)
_cell_length_c                   15.455(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.108(2)
_cell_angle_gamma                90.00
_cell_volume                     2957.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4232
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.96

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.8688
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker Smart Apex 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_%        none
_diffrn_reflns_number            15183
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2719
_reflns_number_gt                2107
_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)+(0.2700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0018(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2719
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.3129
_refine_ls_wR_factor_gt          0.2908
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.5000 0.61858(15) 0.5000 0.0533(6) Uani 0.50 2 d SP . .
Cl1 Cl 0.55296(9) 0.5000 0.65651(15) 0.0551(6) Uani 1 2 d S . .
Cl2 Cl 0.5909(2) 0.7405(4) 0.5351(2) 0.0948(14) Uani 0.50 1 d P . .
C13 C 0.5245(4) 0.5000 0.9418(7) 0.0490(16) Uani 1 2 d S . .
C14 C 0.4526(6) 0.5000 0.8845(9) 0.085(3) Uani 1 2 d S . .
H14 H 0.4202 0.5000 0.8061 0.102 Uiso 1 2 calc SR . .
C15 C 0.5744(6) 0.5000 1.0548(11) 0.088(3) Uani 1 2 d S . .
H15 H 0.6251 0.5000 1.0918 0.105 Uiso 1 2 calc SR . .
N7 N 0.5537(3) 0.5000 0.8809(5) 0.0456(13) Uani 1 2 d S . .
H7A H 0.6031 0.5000 0.9303 0.068 Uiso 1 2 d SR . .
H7B H 0.5381 0.5700 0.8378 0.068 Uiso 0.50 1 d PR . .
C1 C 0.4732(2) 0.8176(4) 0.7172(4) 0.0397(10) Uani 1 1 d . . .
C2 C 0.4146(3) 1.0000 0.6082(5) 0.0382(13) Uani 1 2 d S . .
H2 H 0.3809 1.0000 0.5257 0.046 Uiso 1 2 calc SR . .
C3 C 0.4968(3) 1.0000 0.6591(5) 0.0328(12) Uani 1 2 d S . .
H3 H 0.5021 1.0000 0.6004 0.039 Uiso 1 2 calc SR . .
C4 C 0.5983(2) 0.8367(4) 0.7769(3) 0.0358(10) Uani 1 1 d . . .
H4A H 0.5976 0.7435 0.7778 0.043 Uiso 1 1 calc R . .
H4B H 0.6127 0.8626 0.7322 0.043 Uiso 1 1 calc R . .
C5 C 0.6745(2) 0.8129(4) 0.9811(3) 0.0357(10) Uani 1 1 d . . .
C6 C 0.6939(3) 1.0000 0.9206(5) 0.0323(12) Uani 1 2 d S . .
H6 H 0.7227 1.0000 0.8939 0.039 Uiso 1 2 calc SR . .
C7 C 0.7457(3) 1.0000 1.0497(5) 0.0326(12) Uani 1 2 d S . .
H7 H 0.7980 1.0000 1.0826 0.039 Uiso 1 2 calc SR . .
C8 C 0.7602(2) 0.8370(4) 1.1845(3) 0.0360(10) Uani 1 1 d . . .
H8A H 0.8120 0.8622 1.2332 0.043 Uiso 1 1 calc R . .
H8B H 0.7582 0.7438 1.1831 0.043 Uiso 1 1 calc R . .
C9 C 0.7043(3) 0.8156(5) 1.2764(5) 0.0560(14) Uani 1 1 d . . .
C10 C 0.6773(6) 1.0000 1.1857(10) 0.031(2) Uani 0.50 2 d SP . .
H10A H 0.6403 1.0000 1.1061 0.037 Uiso 0.50 2 d SPR . .
C10' C 0.7625(7) 1.0000 1.3038(10) 0.042(3) Uani 0.50 2 d SP . .
H10B H 0.8151 1.0000 1.3505 0.050 Uiso 0.50 2 d SPR . .
C11 C 0.6455(6) 1.0000 1.2488(9) 0.033(2) Uani 0.50 2 d SP . .
H11A H 0.5929 1.0000 1.2022 0.040 Uiso 0.50 2 d SPR . .
C11' C 0.7314(6) 1.0000 1.3680(10) 0.036(2) Uani 0.50 2 d SP . .
H11B H 0.7681 1.0000 1.4477 0.043 Uiso 0.50 2 d SPR . .
C12 C 0.6596(2) 0.8347(4) 1.3829(4) 0.0410(10) Uani 1 1 d . . .
H12A H 0.6560 0.7418 1.3753 0.049 Uiso 1 1 calc R . .
H12B H 0.6976 0.8547 1.4621 0.049 Uiso 1 1 calc R . .
N1 N 0.4090(2) 0.8841(3) 0.6532(3) 0.0425(9) Uani 1 1 d . . .
N2 N 0.52484(18) 0.8839(3) 0.7239(3) 0.0374(9) Uani 1 1 d . . .
N3 N 0.65261(19) 0.8821(3) 0.8895(3) 0.0363(9) Uani 1 1 d . . .
N4 N 0.72520(19) 0.8827(3) 1.0743(3) 0.0362(9) Uani 1 1 d . . .
N5 N 0.7268(2) 0.8845(3) 1.2307(3) 0.0455(10) Uani 1 1 d . . .
N6 N 0.6821(2) 0.8849(4) 1.3211(4) 0.0491(11) Uani 1 1 d . . .
O1 O 0.4808(2) 0.7144(3) 0.7600(3) 0.0564(10) Uani 1 1 d . . .
O2 O 0.65448(17) 0.7062(3) 0.9806(3) 0.0476(9) Uani 1 1 d . . .
O3' O 0.6692(5) 0.7084(6) 1.2228(7) 0.060(2) Uani 0.50 1 d P . .
O3 O 0.7422(4) 0.7116(7) 1.3320(7) 0.060(2) Uani 0.50 1 d P . .


_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 Cl2 2.242(3) . ?
Zn1 Cl2 2.242(3) 2_656 ?
Zn1 Cl1 2.2702(18) 5_666 ?
Zn1 Cl1 2.2702(17) . ?
Zn1 Zn1 2.491(3) 5_666 ?
Cl1 Zn1 2.2702(18) 5_666 ?
C13 C14 1.323(12) . ?
C13 C15 1.357(15) . ?
C13 N7 1.473(9) . ?
C14 C15 1.426(15) 5_667 ?
C14 H14 0.9400 . ?
C15 C14 1.426(15) 5_667 ?
C15 H15 0.9400 . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
C1 O1 1.223(6) . ?
C1 N2 1.344(5) . ?
C1 N1 1.362(6) . ?
C2 N1 1.449(5) 6_575 ?
C2 N1 1.449(5) . ?
C2 C3 1.558(8) . ?
C2 H2 0.9900 . ?
C3 N2 1.447(5) 6_575 ?
C3 N2 1.447(5) . ?
C3 H3 0.9900 . ?
C4 N3 1.443(5) . ?
C4 N2 1.452(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 O2 1.213(5) . ?
C5 N4 1.366(5) . ?
C5 N3 1.371(6) . ?
C6 N3 1.455(4) . ?
C6 N3 1.455(4) 6_575 ?
C6 C7 1.548(8) . ?
C6 H6 0.9900 . ?
C7 N4 1.457(4) 6_575 ?
C7 N4 1.457(4) . ?
C7 H7 0.9900 . ?
C8 N4 1.429(5) . ?
C8 N5 1.440(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N6 1.317(6) . ?
C9 O3 1.326(8) . ?
C9 O3' 1.330(9) . ?
C9 N5 1.332(6) . ?
C10 N5 1.512(7) 6_575 ?
C10 N5 1.512(7) . ?
C10 C11 1.557(13) . ?
C10 C10' 1.650(18) . ?
C10 H10A 0.9600 . ?
C10' N5 1.502(8) . ?
C10' N5 1.502(8) 6_575 ?
C10' C11' 1.558(16) . ?
C10' H10B 0.9600 . ?
C11 N6 1.495(8) 6_575 ?
C11 N6 1.495(8) . ?
C11 C11' 1.664(17) . ?
C11 H11A 0.9601 . ?
C11' N6 1.506(8) . ?
C11' N6 1.506(8) 6_575 ?
C11' H11B 0.9599 . ?
C12 N1 1.429(5) 2_657 ?
C12 N6 1.450(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
N1 C12 1.429(5) 2_657 ?
O3' O3 1.462(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Zn1 Cl2 110.3(3) . 2_656 ?
Cl2 Zn1 Cl1 111.68(11) . 5_666 ?
Cl2 Zn1 Cl1 104.91(8) 2_656 5_666 ?
Cl2 Zn1 Cl1 104.91(8) . . ?
Cl2 Zn1 Cl1 111.68(11) 2_656 . ?
Cl1 Zn1 Cl1 113.45(8) 5_666 . ?
Cl2 Zn1 Zn1 124.83(13) . 5_666 ?
Cl2 Zn1 Zn1 124.83(13) 2_656 5_666 ?
Cl1 Zn1 Zn1 56.72(4) 5_666 5_666 ?
Cl1 Zn1 Zn1 56.72(4) . 5_666 ?
Zn1 Cl1 Zn1 66.55(8) 5_666 . ?
C14 C13 C15 124.3(8) . . ?
C14 C13 N7 119.0(7) . . ?
C15 C13 N7 116.8(7) . . ?
C13 C14 C15 118.0(9) . 5_667 ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 5_667 . ?
C13 C15 C14 117.8(9) . 5_667 ?
C13 C15 H15 121.1 . . ?
C14 C15 H15 121.1 5_667 . ?
C13 N7 H7A 109.2 . . ?
C13 N7 H7B 109.6 . . ?
H7A N7 H7B 109.5 . . ?
O1 C1 N2 126.9(4) . . ?
O1 C1 N1 124.4(4) . . ?
N2 C1 N1 108.7(4) . . ?
N1 C2 N1 114.4(5) 6_575 . ?
N1 C2 C3 102.5(3) 6_575 . ?
N1 C2 C3 102.5(3) . . ?
N1 C2 H2 112.2 6_575 . ?
N1 C2 H2 112.2 . . ?
C3 C2 H2 112.2 . . ?
N2 C3 N2 114.9(4) 6_575 . ?
N2 C3 C2 103.1(3) 6_575 . ?
N2 C3 C2 103.1(3) . . ?
N2 C3 H3 111.7 6_575 . ?
N2 C3 H3 111.7 . . ?
C2 C3 H3 111.7 . . ?
N3 C4 N2 113.5(3) . . ?
N3 C4 H4A 108.9 . . ?
N2 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
N2 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O2 C5 N4 125.4(4) . . ?
O2 C5 N3 126.3(4) . . ?
N4 C5 N3 108.3(3) . . ?
N3 C6 N3 116.6(4) . 6_575 ?
N3 C6 C7 104.1(3) . . ?
N3 C6 C7 104.1(3) 6_575 . ?
N3 C6 H6 110.5 . . ?
N3 C6 H6 110.5 6_575 . ?
C7 C6 H6 110.5 . . ?
N4 C7 N4 115.4(4) 6_575 . ?
N4 C7 C6 102.5(3) 6_575 . ?
N4 C7 C6 102.5(3) . . ?
N4 C7 H7 111.9 6_575 . ?
N4 C7 H7 111.9 . . ?
C6 C7 H7 111.9 . . ?
N4 C8 N5 113.0(3) . . ?
N4 C8 H8A 109.0 . . ?
N5 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
N5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N6 C9 O3 116.2(5) . . ?
N6 C9 O3' 120.0(5) . . ?
O3 C9 O3' 66.8(6) . . ?
N6 C9 N5 113.5(4) . . ?
O3 C9 N5 117.6(5) . . ?
O3' C9 N5 115.3(5) . . ?
N5 C10 N5 106.6(7) 6_575 . ?
N5 C10 C11 104.2(5) 6_575 . ?
N5 C10 C11 104.2(5) . . ?
N5 C10 C10' 56.5(4) 6_575 . ?
N5 C10 C10' 56.5(4) . . ?
C11 C10 C10' 91.8(8) . . ?
N5 C10 H10A 113.6 6_575 . ?
N5 C10 H10A 113.6 . . ?
C11 C10 H10A 113.6 . . ?
C10' C10 H10A 154.6 . . ?
N5 C10' N5 107.7(8) . 6_575 ?
N5 C10' C11' 102.5(6) . . ?
N5 C10' C11' 102.5(6) 6_575 . ?
N5 C10' C10 57.1(4) . . ?
N5 C10' C10 57.1(4) 6_575 . ?
C11' C10' C10 88.7(8) . . ?
N5 C10' H10B 114.0 . . ?
N5 C10' H10B 114.0 6_575 . ?
C11' C10' H10B 114.7 . . ?
C10 C10' H10B 156.6 . . ?
N6 C11 N6 107.9(8) 6_575 . ?
N6 C11 C10 101.1(5) 6_575 . ?
N6 C11 C10 101.1(5) . . ?
N6 C11 C11' 56.6(4) 6_575 . ?
N6 C11 C11' 56.6(4) . . ?
C10 C11 C11' 88.2(8) . . ?
N6 C11 H11A 114.9 6_575 . ?
N6 C11 H11A 114.9 . . ?
C10 C11 H11A 115.3 . . ?
C11' C11 H11A 156.5 . . ?
N6 C11' N6 106.7(7) . 6_575 ?
N6 C11' C10' 102.7(6) . . ?
N6 C11' C10' 102.7(6) 6_575 . ?
N6 C11' C11 56.0(4) . . ?
N6 C11' C11 56.0(4) 6_575 . ?
C10' C11' C11 91.3(8) . . ?
N6 C11' H11B 114.4 . . ?
N6 C11' H11B 114.4 6_575 . ?
C10' C11' H11B 114.6 . . ?
C11 C11' H11B 154.1 . . ?
N1 C12 N6 113.5(4) 2_657 . ?
N1 C12 H12A 108.9 2_657 . ?
N6 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 2_657 . ?
N6 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C1 N1 C12 123.8(4) . 2_657 ?
C1 N1 C2 112.7(4) . . ?
C12 N1 C2 122.6(4) 2_657 . ?
C1 N2 C3 112.9(4) . . ?
C1 N2 C4 124.0(4) . . ?
C3 N2 C4 122.5(4) . . ?
C5 N3 C4 122.8(3) . . ?
C5 N3 C6 111.9(4) . . ?
C4 N3 C6 125.3(4) . . ?
C5 N4 C8 122.7(3) . . ?
C5 N4 C7 113.0(4) . . ?
C8 N4 C7 124.0(4) . . ?
C9 N5 C8 126.5(4) . . ?
C9 N5 C10' 105.0(6) . . ?
C8 N5 C10' 115.7(6) . . ?
C9 N5 C10 103.4(4) . . ?
C8 N5 C10 123.4(5) . . ?
C10' N5 C10 66.4(6) . . ?
C9 N6 C12 124.9(4) . . ?
C9 N6 C11 106.6(5) . . ?
C12 N6 C11 120.7(5) . . ?
C9 N6 C11' 104.9(5) . . ?
C12 N6 C11' 117.6(5) . . ?
C11 N6 C11' 67.4(6) . . ?
C9 O3' O3 56.5(5) . . ?
C9 O3 O3' 56.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.122

# Details about the Squeezed Material              
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 108 27 ' '
2 0.308 0.000 0.303 15 8 ' '
3 0.113 0.000 0.400 18 8 ' '
4 0.206 0.000 0.389 6 2 ' '
5 0.887 0.000 0.600 19 8 ' '
6 0.794 0.000 0.611 6 2 ' '
7 0.692 0.000 0.697 15 8 ' '
8 0.000 0.500 0.000 108 27 ' '
9 0.613 0.500 0.400 18 8 ' '
10 0.387 0.500 0.600 19 8 ' '
11 0.808 0.500 0.303 15 8 ' '
12 0.192 0.500 0.697 15 8 ' '
13 0.706 0.500 0.389 6 2 ' '
14 0.294 0.500 0.611 6 2 ' '
_platon_squeeze_details          
;                                                  
;
