# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ups2536kg_km_znzn_0ma
_database_code_depnum_ccdc_archive 'CCDC 1563931'
_audit_update_record             
;
2017-07-22 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H50 N12 O2 Zn2, 0.5(C4 N2), 2(Cl O4)'
_chemical_formula_sum            'C64 H50 Cl2 N13 O10 Zn2'
_chemical_formula_weight         1362.85

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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   31.3887(11)
_cell_length_b                   13.1644(4)
_cell_length_c                   31.1914(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.956(3)
_cell_angle_gamma                90.00
_cell_volume                     12886.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16129
_cell_measurement_theta_min      1.31
_cell_measurement_theta_max      28.360

_exptl_crystal_description       yellow
_exptl_crystal_colour            square
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5592
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73661
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         28.36
_reflns_number_total             16129
_reflns_number_gt                7153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)²+0.1595P] 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         16012
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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 0.159613(15) 0.35822(3) 0.128620(13) 0.03892(15) Uani 1 1 d . . .
Zn2 Zn 0.090508(16) 0.25515(4) 0.058883(15) 0.04655(17) Uani 1 1 d . . .
N18 N 0.18234(11) 0.5804(3) 0.10889(12) 0.0529(9) Uani 1 1 d . . .
C60 C 0.18526(14) 0.2028(3) 0.06151(13) 0.0441(10) Uani 1 1 d . . .
C68 C 0.07210(12) 0.5154(3) 0.13389(12) 0.0404(10) Uani 1 1 d . . .
C73 C 0.02896(14) 0.3636(3) 0.13916(13) 0.0489(11) Uani 1 1 d . . .
C59 C 0.21368(13) 0.1472(3) 0.08764(12) 0.0411(10) Uani 1 1 d . . .
C74 C 0.06709(13) 0.4112(3) 0.12611(12) 0.0406(10) Uani 1 1 d . . .
C64 C 0.22092(13) 0.5300(4) 0.11092(13) 0.0475(11) Uani 1 1 d . . .
C61 C 0.16204(16) 0.2483(3) -0.01347(13) 0.0536(12) Uani 1 1 d . . .
H61 H 0.1714 0.2591 -0.0412 0.064 Uiso 1 1 calc R . .
C56 C 0.24953(15) 0.0791(4) 0.02544(14) 0.0551(12) Uani 1 1 d . . .
C55 C 0.22209(15) 0.1361(4) 0.00027(14) 0.0587(13) Uani 1 1 d . . .
H55 H 0.2254 0.1342 -0.0293 0.070 Uiso 1 1 calc R . .
C72 C -0.00177(14) 0.4215(4) 0.16015(15) 0.0598(13) Uani 1 1 d . . .
H72 H -0.0264 0.3897 0.1694 0.072 Uiso 1 1 calc R . .
C65 C 0.25837(15) 0.3832(4) 0.12402(14) 0.0576(12) Uani 1 1 d . . .
H65 H 0.2585 0.3144 0.1309 0.069 Uiso 1 1 calc R . .
C54 C 0.18992(14) 0.1959(3) 0.01646(13) 0.0487(11) Uani 1 1 d . . .
C69 C 0.04000(14) 0.5703(3) 0.15397(12) 0.0488(11) Uani 1 1 d . . .
H69 H 0.0434 0.6397 0.1583 0.059 Uiso 1 1 calc R . .
C58 C 0.24454(14) 0.0861(3) 0.06920(13) 0.0525(12) Uani 1 1 d . . .
H58 H 0.2625 0.0485 0.0871 0.063 Uiso 1 1 calc R . .
C66 C 0.29644(16) 0.4299(4) 0.11834(17) 0.0718(15) Uani 1 1 d . . .
H66 H 0.3219 0.3941 0.1212 0.086 Uiso 1 1 calc R . .
C75 C 0.02075(16) 0.2558(4) 0.13259(16) 0.0609(13) Uani 1 1 d . . .
H75 H 0.0001 0.2246 0.1490 0.073 Uiso 1 1 calc R . .
C70 C 0.00320(14) 0.5231(4) 0.16755(14) 0.0556(12) Uani 1 1 d . . .
C53 C 0.11272(16) 0.3304(4) -0.07876(14) 0.0598(13) Uani 1 1 d . . .
C49 C 0.1345(2) 0.4152(5) -0.09213(18) 0.0858(18) Uani 1 1 d . . .
H49 H 0.1390 0.4696 -0.0736 0.103 Uiso 1 1 calc R . .
C62 C 0.29635(16) 0.5328(5) 0.10811(18) 0.0759(15) Uani 1 1 d . . .
H62 H 0.3219 0.5671 0.1040 0.091 Uiso 1 1 calc R . .
C52 C 0.10549(17) 0.2515(4) -0.10679(15) 0.0666(14) Uani 1 1 d . . .
H52 H 0.0905 0.1946 -0.0978 0.080 Uiso 1 1 calc R . .
C63 C 0.25864(15) 0.5825(4) 0.10422(16) 0.0648(13) Uani 1 1 d . . .
H63 H 0.2580 0.6511 0.0971 0.078 Uiso 1 1 calc R . .
C48 C 0.1495(2) 0.4181(6) -0.1332(2) 0.096(2) Uani 1 1 d . . .
H48 H 0.1644 0.4747 -0.1425 0.116 Uiso 1 1 calc R . .
C57 C 0.28220(17) 0.0100(5) 0.00584(16) 0.0857(18) Uani 1 1 d . . .
H57A H 0.2682 -0.0367 -0.0134 0.129 Uiso 1 1 calc R . .
H57B H 0.2968 -0.0272 0.0281 0.129 Uiso 1 1 calc R . .
H57C H 0.3024 0.0499 -0.0097 0.129 Uiso 1 1 calc R . .
C71 C -0.03050(17) 0.5858(5) 0.1909(2) 0.096(2) Uani 1 1 d . . .
H71A H -0.0534 0.6024 0.1713 0.144 Uiso 1 1 calc R . .
H71B H -0.0178 0.6473 0.2016 0.144 Uiso 1 1 calc R . .
H71C H -0.0414 0.5471 0.2143 0.144 Uiso 1 1 calc R . .
C50 C 0.1426(2) 0.3392(6) -0.16005(19) 0.090(2) Uani 1 1 d . . .
H50 H 0.1535 0.3414 -0.1876 0.109 Uiso 1 1 calc R . .
C51 C 0.11993(19) 0.2562(5) -0.14733(16) 0.0750(16) Uani 1 1 d . . .
H51 H 0.1145 0.2033 -0.1664 0.090 Uiso 1 1 calc R . .
O4 O 0.09724(8) 0.3580(2) 0.10720(8) 0.0436(7) Uani 1 1 d . . .
O3 O 0.15466(9) 0.2585(2) 0.07769(8) 0.0447(7) Uani 1 1 d . . .
N16 N 0.04573(13) 0.3239(3) 0.01622(11) 0.0520(9) Uani 1 1 d . . .
C76 C 0.11069(13) 0.5696(3) 0.12271(12) 0.0453(10) Uani 1 1 d . . .
H76 H 0.1095 0.6397 0.1189 0.054 Uiso 1 1 calc R . .
C80 C 0.16726(14) 0.2853(3) 0.21999(13) 0.0464(11) Uani 1 1 d . . .
C79 C 0.00465(17) 0.3409(3) 0.02690(15) 0.0599(13) Uani 1 1 d . . .
H79 H -0.0033 0.3274 0.0549 0.072 Uiso 1 1 calc R . .
C81 C 0.13119(15) 0.4370(4) 0.21690(14) 0.0559(12) Uani 1 1 d . . .
H81 H 0.1202 0.4906 0.2007 0.067 Uiso 1 1 calc R . .
C77 C 0.05703(18) 0.3435(4) -0.02374(14) 0.0620(13) Uani 1 1 d . . .
C83 C 0.1423(2) 0.3603(4) 0.28410(15) 0.0795(17) Uani 1 1 d . . .
H83 H 0.1393 0.3599 0.3137 0.095 Uiso 1 1 calc R . .
C82 C 0.12601(17) 0.4392(4) 0.26023(15) 0.0732(16) Uani 1 1 d . . .
H82 H 0.1118 0.4927 0.2732 0.088 Uiso 1 1 calc R . .
C84 C 0.16296(18) 0.2825(4) 0.26448(14) 0.0674(14) Uani 1 1 d . . .
H84 H 0.1740 0.2285 0.2804 0.081 Uiso 1 1 calc R . .
N13 N 0.15134(10) 0.3617(3) 0.19615(10) 0.0429(8) Uani 1 1 d . . .
N14 N 0.22006(11) 0.4307(3) 0.12022(10) 0.0458(9) Uani 1 1 d . . .
N15 N 0.12451(14) 0.2810(3) -0.00345(11) 0.0561(10) Uani 1 1 d . . .
N17 N 0.14664(11) 0.5234(3) 0.11792(10) 0.0421(8) Uani 1 1 d . . .
N19 N 0.18952(11) 0.2145(3) 0.15487(10) 0.0449(8) Uani 1 1 d . . .
C85 C 0.21117(14) 0.1483(3) 0.13385(12) 0.0467(11) Uani 1 1 d . . .
H85 H 0.2259 0.0986 0.1493 0.056 Uiso 1 1 calc R . .
N21 N 0.18884(13) 0.2093(3) 0.19912(10) 0.0549(10) Uani 1 1 d . . .
N22 N 0.07698(14) 0.1008(3) 0.04304(14) 0.0667(11) Uani 1 1 d . . .
N23 N 0.04084(13) 0.2017(3) 0.10498(12) 0.0559(10) Uani 1 1 d . . .
N24 N 0.02993(15) 0.1004(3) 0.09932(15) 0.0780(13) Uani 1 1 d . . .
C86 C 0.0483(2) 0.0513(4) 0.06482(19) 0.0733(15) Uani 1 1 d . . .
C88 C 0.21134(15) 0.1316(3) 0.22263(13) 0.0483(11) Uani 1 1 d . . .
C89 C 0.25162(17) 0.1525(4) 0.23887(16) 0.0689(14) Uani 1 1 d . . .
H89 H 0.2644 0.2152 0.2343 0.083 Uiso 1 1 calc R . .
C87 C 0.19203(16) 0.0393(4) 0.22980(15) 0.0642(13) Uani 1 1 d . . .
H87 H 0.1649 0.0262 0.2188 0.077 Uiso 1 1 calc R . .
C92 C 0.2135(2) -0.0329(5) 0.25338(19) 0.0871(18) Uani 1 1 d . . .
H92 H 0.2007 -0.0954 0.2585 0.105 Uiso 1 1 calc R . .
C91 C 0.27247(19) 0.0776(5) 0.26214(17) 0.0847(18) Uani 1 1 d . . .
H91 H 0.2998 0.0899 0.2730 0.102 Uiso 1 1 calc R . .
C90 C 0.2537(2) -0.0136(5) 0.26941(17) 0.0858(18) Uani 1 1 d . . .
H90 H 0.2681 -0.0631 0.2853 0.103 Uiso 1 1 calc R . .
N25 N 0.09881(14) 0.3241(3) -0.03518(11) 0.0696(12) Uani 1 1 d . . .
C93 C -0.02569(18) 0.3767(4) -0.00120(17) 0.0725(15) Uani 1 1 d . . .
H93 H -0.0538 0.3860 0.0071 0.087 Uiso 1 1 calc R . .
C94 C 0.0279(2) 0.3817(4) -0.05409(16) 0.0790(17) Uani 1 1 d . . .
H94 H 0.0364 0.3954 -0.0819 0.095 Uiso 1 1 calc R . .
C95 C -0.0129(2) 0.3986(5) -0.04231(18) 0.0892(19) Uani 1 1 d . . .
H95 H -0.0325 0.4250 -0.0621 0.107 Uiso 1 1 calc R . .
C98 C 0.0821(3) -0.0419(5) -0.0040(2) 0.106(2) Uani 1 1 d . . .
H98 H 0.0943 -0.0722 -0.0277 0.127 Uiso 1 1 calc R . .
C99 C 0.0933(2) 0.0524(4) 0.00838(19) 0.0855(18) Uani 1 1 d . . .
H99 H 0.1134 0.0867 -0.0077 0.103 Uiso 1 1 calc R . .
C97 C 0.0347(2) -0.0478(4) 0.0543(2) 0.108(2) Uani 1 1 d . . .
H97 H 0.0146 -0.0813 0.0707 0.129 Uiso 1 1 calc R . .
C96 C 0.0518(3) -0.0922(5) 0.0196(3) 0.120(3) Uani 1 1 d . . .
H96 H 0.0431 -0.1571 0.0115 0.144 Uiso 1 1 calc R . .
C105 C 0.16971(16) 0.7076(4) 0.05375(17) 0.0652(13) Uani 1 1 d . . .
H105 H 0.1658 0.6549 0.0342 0.078 Uiso 1 1 calc R . .
C100 C 0.17913(14) 0.6853(3) 0.09569(15) 0.0512(11) Uani 1 1 d . . .
C103 C 0.18364(19) 0.7613(4) 0.12542(18) 0.0781(16) Uani 1 1 d . . .
H103 H 0.1892 0.7463 0.1541 0.094 Uiso 1 1 calc R . .
C104 C 0.1660(2) 0.8057(5) 0.0402(2) 0.0856(17) Uani 1 1 d . . .
H104 H 0.1604 0.8201 0.0114 0.103 Uiso 1 1 calc R . .
C101 C 0.1706(2) 0.8818(5) 0.0691(3) 0.098(2) Uani 1 1 d . . .
H101 H 0.1675 0.9488 0.0601 0.117 Uiso 1 1 calc R . .
C102 C 0.1798(2) 0.8614(4) 0.1117(2) 0.102(2) Uani 1 1 d . . .
H102 H 0.1833 0.9144 0.1311 0.122 Uiso 1 1 calc R . .
C106 C 0.0018(2) 0.0493(4) 0.12821(19) 0.0845(18) Uani 1 1 d . . .
C107 C -0.0402(2) 0.0644(5) 0.1260(2) 0.103(2) Uani 1 1 d . . .
H107 H -0.0517 0.1074 0.1052 0.124 Uiso 1 1 calc R . .
C109 C 0.0192(3) -0.0181(5) 0.1569(2) 0.123(3) Uani 1 1 d . . .
H109 H 0.0484 -0.0306 0.1576 0.148 Uiso 1 1 calc R . .
C108 C -0.0667(3) 0.0161(8) 0.1548(3) 0.157(4) Uani 1 1 d . . .
H108 H -0.0958 0.0288 0.1544 0.188 Uiso 1 1 calc R . .
C110 C -0.0076(5) -0.0672(8) 0.1849(4) 0.180(6) Uani 1 1 d . . .
H110 H 0.0037 -0.1127 0.2049 0.217 Uiso 1 1 calc R . .
C111 C -0.0492(5) -0.0501(10) 0.1836(4) 0.192(7) Uani 1 1 d . . .
H111 H -0.0668 -0.0839 0.2027 0.230 Uiso 1 1 calc R . .
Cl1 Cl 0.10867(6) 0.77457(12) 0.22246(5) 0.0838(5) Uani 1 1 d . . .
O6 O 0.0998(2) 0.8116(6) 0.18222(19) 0.205(4) Uani 1 1 d . . .
O5 O 0.1307(3) 0.6937(6) 0.2172(2) 0.272(5) Uani 1 1 d . . .
O7 O 0.1260(3) 0.8421(7) 0.2453(3) 0.281(6) Uani 1 1 d . . .
O8 O 0.0715(2) 0.7511(6) 0.2429(2) 0.198(3) Uani 1 1 d . . .
Cl2 Cl 0.12409(7) 0.70879(14) 0.91629(6) 0.1008(5) Uani 1 1 d . . .
O9 O 0.1264(2) 0.8101(5) 0.9252(2) 0.179(3) Uani 1 1 d . . .
O10 O 0.1294(2) 0.6520(5) 0.95451(18) 0.175(3) Uani 1 1 d . . .
O12 O 0.0919(3) 0.6713(6) 0.8928(3) 0.224(4) Uani 1 1 d . . .
O11 O 0.1599(3) 0.6861(8) 0.8935(3) 0.265(5) Uani 1 1 d . . .
C114 C 0.9954(10) 0.1882(14) 0.2311(7) 0.339(11) Uiso 1 1 d . . .
C113 C 0.9285(5) 0.1460(12) 0.2655(5) 0.258(7) Uiso 1 1 d . . .
N26 N 0.9541(8) 0.2271(17) 0.2452(8) 0.437(12) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.058(3) . ?
Zn1 O3 2.065(2) . ?
Zn1 N13 2.127(3) . ?
Zn1 N14 2.143(3) . ?
Zn1 N17 2.236(3) . ?
Zn1 N19 2.260(3) . ?
Zn2 O4 2.035(3) . ?
Zn2 O3 2.088(3) . ?
Zn2 N16 2.122(3) . ?
Zn2 N22 2.133(4) . ?
Zn2 N23 2.251(4) . ?
Zn2 N15 2.259(4) . ?
N18 N17 1.382(4) . ?
N18 C64 1.381(5) . ?
N18 C100 1.445(5) . ?
C60 O3 1.316(5) . ?
C60 C59 1.405(5) . ?
C60 C54 1.418(5) . ?
C68 C69 1.397(5) . ?
C68 C74 1.400(6) . ?
C68 C76 1.454(6) . ?
C73 C72 1.400(6) . ?
C73 C74 1.417(6) . ?
C73 C75 1.456(6) . ?
C59 C58 1.390(5) . ?
C59 C85 1.445(5) . ?
C74 O4 1.324(4) . ?
C64 N14 1.339(5) . ?
C64 C63 1.390(6) . ?
C61 N15 1.297(6) . ?
C61 C54 1.444(6) . ?
C56 C58 1.380(6) . ?
C56 C55 1.378(6) . ?
C56 C57 1.508(6) . ?
C55 C54 1.383(6) . ?
C72 C70 1.365(7) . ?
C65 N14 1.359(5) . ?
C65 C66 1.358(7) . ?
C69 C70 1.384(6) . ?
C66 C62 1.391(7) . ?
C75 N23 1.291(6) . ?
C70 C71 1.535(6) . ?
C53 C49 1.377(7) . ?
C53 C52 1.373(6) . ?
C53 N25 1.437(6) . ?
C49 C48 1.371(8) . ?
C62 C63 1.356(7) . ?
C52 C51 1.352(7) . ?
C48 C50 1.350(9) . ?
C50 C51 1.367(8) . ?
N16 C77 1.327(6) . ?
N16 C79 1.356(6) . ?
C76 N17 1.293(5) . ?
C80 N13 1.342(5) . ?
C80 N21 1.378(5) . ?
C80 C84 1.397(6) . ?
C79 C93 1.368(6) . ?
C81 N13 1.347(5) . ?
C81 C82 1.364(6) . ?
C77 C94 1.398(6) . ?
C77 N25 1.389(6) . ?
C83 C84 1.362(7) . ?
C83 C82 1.373(7) . ?
N15 N25 1.388(5) . ?
N19 C85 1.291(5) . ?
N19 N21 1.383(4) . ?
N21 C88 1.437(5) . ?
N22 C86 1.309(7) . ?
N22 C99 1.362(6) . ?
N23 N24 1.388(5) . ?
N24 C86 1.389(7) . ?
N24 C106 1.439(7) . ?
C86 C97 1.410(7) . ?
C88 C87 1.378(6) . ?
C88 C89 1.382(7) . ?
C89 C91 1.382(7) . ?
C87 C92 1.372(7) . ?
C92 C90 1.373(8) . ?
C91 C90 1.359(8) . ?
C93 C95 1.380(7) . ?
C94 C95 1.359(8) . ?
C98 C99 1.345(8) . ?
C98 C96 1.382(10) . ?
C97 C96 1.350(9) . ?
C105 C100 1.368(6) . ?
C105 C104 1.364(7) . ?
C100 C103 1.370(6) . ?
C103 C102 1.390(8) . ?
C104 C101 1.355(8) . ?
C101 C102 1.381(9) . ?
C106 C107 1.333(8) . ?
C106 C109 1.368(8) . ?
C107 C108 1.389(9) . ?
C109 C110 1.383(12) . ?
C108 C111 1.360(14) . ?
C110 C111 1.326(16) . ?
Cl1 O7 1.257(6) . ?
Cl1 O5 1.281(6) . ?
Cl1 O6 1.371(5) . ?
Cl1 O8 1.374(6) . ?
Cl2 O12 1.334(6) . ?
Cl2 O11 1.374(8) . ?
Cl2 O9 1.363(6) . ?
Cl2 O10 1.415(6) . ?
C114 C114 1.21(4) 2_755 ?
C114 C113 2.44(3) . ?
C113 N26 1.48(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O3 71.97(10) . . ?
O4 Zn1 N13 100.97(11) . . ?
O3 Zn1 N13 140.06(12) . . ?
O4 Zn1 N14 143.14(12) . . ?
O3 Zn1 N14 104.14(12) . . ?
N13 Zn1 N14 103.55(13) . . ?
O4 Zn1 N17 77.45(11) . . ?
O3 Zn1 N17 119.48(11) . . ?
N13 Zn1 N17 95.85(12) . . ?
N14 Zn1 N17 73.06(13) . . ?
O4 Zn1 N19 120.25(12) . . ?
O3 Zn1 N19 76.81(11) . . ?
N13 Zn1 N19 73.51(12) . . ?
N14 Zn1 N19 93.07(13) . . ?
N17 Zn1 N19 160.36(12) . . ?
O4 Zn2 O3 71.95(10) . . ?
O4 Zn2 N16 103.91(12) . . ?
O3 Zn2 N16 142.44(13) . . ?
O4 Zn2 N22 145.47(15) . . ?
O3 Zn2 N22 105.82(13) . . ?
N16 Zn2 N22 97.68(15) . . ?
O4 Zn2 N23 78.43(12) . . ?
O3 Zn2 N23 120.13(12) . . ?
N16 Zn2 N23 94.32(14) . . ?
N22 Zn2 N23 73.30(16) . . ?
O4 Zn2 N15 119.52(13) . . ?
O3 Zn2 N15 76.79(12) . . ?
N16 Zn2 N15 73.37(15) . . ?
N22 Zn2 N15 92.24(16) . . ?
N23 Zn2 N15 159.85(14) . . ?
N17 N18 C64 116.3(4) . . ?
N17 N18 C100 121.6(3) . . ?
C64 N18 C100 122.0(4) . . ?
O3 C60 C59 121.9(3) . . ?
O3 C60 C54 120.3(4) . . ?
C59 C60 C54 117.8(4) . . ?
C69 C68 C74 120.3(4) . . ?
C69 C68 C76 117.6(4) . . ?
C74 C68 C76 122.1(4) . . ?
C72 C73 C74 119.0(4) . . ?
C72 C73 C75 118.3(4) . . ?
C74 C73 C75 122.6(4) . . ?
C58 C59 C60 120.1(4) . . ?
C58 C59 C85 117.9(4) . . ?
C60 C59 C85 121.9(4) . . ?
O4 C74 C68 121.1(4) . . ?
O4 C74 C73 120.5(4) . . ?
C68 C74 C73 118.4(4) . . ?
N14 C64 N18 117.3(4) . . ?
N14 C64 C63 122.6(4) . . ?
N18 C64 C63 120.2(4) . . ?
N15 C61 C54 123.0(4) . . ?
C58 C56 C55 116.5(4) . . ?
C58 C56 C57 122.1(4) . . ?
C55 C56 C57 121.4(4) . . ?
C54 C55 C56 123.7(4) . . ?
C70 C72 C73 122.3(4) . . ?
N14 C65 C66 124.0(5) . . ?
C55 C54 C60 119.1(4) . . ?
C55 C54 C61 118.3(4) . . ?
C60 C54 C61 122.6(4) . . ?
C70 C69 C68 121.1(4) . . ?
C56 C58 C59 122.7(4) . . ?
C65 C66 C62 118.2(5) . . ?
N23 C75 C73 123.0(4) . . ?
C72 C70 C69 118.8(4) . . ?
C72 C70 C71 122.0(5) . . ?
C69 C70 C71 119.2(5) . . ?
C49 C53 C52 119.8(5) . . ?
C49 C53 N25 119.6(5) . . ?
C52 C53 N25 120.6(5) . . ?
C53 C49 C48 119.0(6) . . ?
C63 C62 C66 119.2(5) . . ?
C51 C52 C53 120.4(5) . . ?
C62 C63 C64 119.4(5) . . ?
C50 C48 C49 120.4(6) . . ?
C48 C50 C51 120.8(6) . . ?
C52 C51 C50 119.5(5) . . ?
C74 O4 Zn2 128.0(2) . . ?
C74 O4 Zn1 122.5(2) . . ?
Zn2 O4 Zn1 109.13(12) . . ?
C60 O3 Zn1 127.1(2) . . ?
C60 O3 Zn2 126.0(2) . . ?
Zn1 O3 Zn2 106.82(12) . . ?
C77 N16 C79 118.0(4) . . ?
C77 N16 Zn2 119.2(3) . . ?
C79 N16 Zn2 122.6(3) . . ?
N17 C76 C68 121.9(4) . . ?
N13 C80 N21 117.6(3) . . ?
N13 C80 C84 121.9(4) . . ?
N21 C80 C84 120.4(4) . . ?
N16 C79 C93 123.7(5) . . ?
N13 C81 C82 123.8(4) . . ?
N16 C77 C94 121.6(5) . . ?
N16 C77 N25 118.3(4) . . ?
C94 C77 N25 120.1(5) . . ?
C84 C83 C82 120.1(5) . . ?
C83 C82 C81 118.1(5) . . ?
C83 C84 C80 118.7(5) . . ?
C80 N13 C81 117.3(3) . . ?
C80 N13 Zn1 118.8(3) . . ?
C81 N13 Zn1 123.9(3) . . ?
C64 N14 C65 116.5(4) . . ?
C64 N14 Zn1 118.8(3) . . ?
C65 N14 Zn1 124.6(3) . . ?
C61 N15 N25 118.9(4) . . ?
C61 N15 Zn2 127.0(3) . . ?
N25 N15 Zn2 113.4(3) . . ?
C76 N17 N18 118.7(4) . . ?
C76 N17 Zn1 126.7(3) . . ?
N18 N17 Zn1 114.3(3) . . ?
C85 N19 N21 119.4(3) . . ?
C85 N19 Zn1 126.9(3) . . ?
N21 N19 Zn1 113.0(2) . . ?
N19 C85 C59 123.5(4) . . ?
N19 N21 C80 116.8(3) . . ?
N19 N21 C88 122.0(3) . . ?
C80 N21 C88 121.1(3) . . ?
C86 N22 C99 116.7(5) . . ?
C86 N22 Zn2 119.3(4) . . ?
C99 N22 Zn2 123.6(4) . . ?
C75 N23 N24 119.6(4) . . ?
C75 N23 Zn2 127.2(3) . . ?
N24 N23 Zn2 113.0(3) . . ?
N23 N24 C86 116.1(4) . . ?
N23 N24 C106 121.5(5) . . ?
C86 N24 C106 122.3(5) . . ?
N22 C86 N24 117.9(5) . . ?
N22 C86 C97 123.3(6) . . ?
N24 C86 C97 118.8(6) . . ?
C87 C88 C89 121.2(4) . . ?
C87 C88 N21 119.8(4) . . ?
C89 C88 N21 119.0(4) . . ?
C88 C89 C91 118.2(5) . . ?
C88 C87 C92 119.0(5) . . ?
C90 C92 C87 120.5(6) . . ?
C90 C91 C89 121.0(6) . . ?
C91 C90 C92 120.1(5) . . ?
N15 N25 C77 115.6(4) . . ?
N15 N25 C53 121.1(4) . . ?
C77 N25 C53 122.4(4) . . ?
C95 C93 C79 117.2(5) . . ?
C95 C94 C77 119.0(5) . . ?
C94 C95 C93 120.5(5) . . ?
C99 C98 C96 117.9(7) . . ?
C98 C99 N22 124.0(7) . . ?
C96 C97 C86 117.6(7) . . ?
C97 C96 C98 120.4(6) . . ?
C100 C105 C104 121.1(5) . . ?
C105 C100 C103 120.6(5) . . ?
C105 C100 N18 119.3(4) . . ?
C103 C100 N18 120.0(4) . . ?
C100 C103 C102 118.4(6) . . ?
C101 C104 C105 119.1(6) . . ?
C104 C101 C102 121.0(6) . . ?
C101 C102 C103 119.8(6) . . ?
C107 C106 C109 120.9(7) . . ?
C107 C106 N24 120.9(6) . . ?
C109 C106 N24 118.1(7) . . ?
C106 C107 C108 120.0(8) . . ?
C106 C109 C110 118.4(9) . . ?
C111 C108 C107 118.8(10) . . ?
C111 C110 C109 120.8(11) . . ?
C110 C111 C108 120.9(11) . . ?
O7 Cl1 O5 115.6(8) . . ?
O7 Cl1 O6 110.3(6) . . ?
O5 Cl1 O6 106.3(5) . . ?
O7 Cl1 O8 104.9(5) . . ?
O5 Cl1 O8 109.6(6) . . ?
O6 Cl1 O8 110.2(5) . . ?
O12 Cl2 O11 104.8(6) . . ?
O12 Cl2 O9 120.7(5) . . ?
O11 Cl2 O9 106.0(5) . . ?
O12 Cl2 O10 110.1(5) . . ?
O11 Cl2 O10 103.7(6) . . ?
O9 Cl2 O10 109.9(4) . . ?
C114 C114 C113 76(3) 2_755 . ?
N26 C113 C114 34.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.075
