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

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

data_ups1615kgad_58_0ma
_database_code_depnum_ccdc_archive 'CCDC 1419324'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Cl2 N6 O2 Zn2, C2 H3 N'
_chemical_formula_sum            'C46 H35 Cl2 N7 O2 Zn2'
_chemical_formula_weight         919.49

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           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_HALL  'P 2c -2ac'

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

_cell_length_a                   19.314(4)
_cell_length_b                   12.669(3)
_cell_length_c                   17.150(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4196.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      26.420

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880.0
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.799
_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            23008
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.42
_reflns_number_total             8439
_reflns_number_gt                4987
_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+0.3142P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.434(19)
_refine_ls_number_reflns         8439
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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 0.31380(3) 0.88126(5) 0.29512(6) 0.0354(2) Uani 1 1 d . . .
Zn2 Zn 0.28776(3) 0.63544(5) 0.29268(6) 0.0364(2) Uani 1 1 d . . .
O3 O 0.3660(2) 0.7433(3) 0.3027(4) 0.0432(13) Uani 1 1 d . . .
O1 O 0.23331(19) 0.7723(3) 0.2948(4) 0.0392(10) Uani 1 1 d . . .
C7 C 0.4313(4) 0.7319(5) 0.3261(5) 0.0408(19) Uani 1 1 d . . .
C4 C 0.5690(4) 0.6908(6) 0.3723(4) 0.0412(18) Uani 1 1 d . . .
C67 C 0.5534(4) 0.7879(5) 0.3328(4) 0.0377(18) Uani 1 1 d . . .
C6 C 0.4489(4) 0.6407(5) 0.3685(5) 0.047(2) Uani 1 1 d . . .
H6 H 0.4143 0.5937 0.3829 0.056 Uiso 1 1 calc R . .
C5 C 0.5156(4) 0.6199(6) 0.3888(5) 0.056(2) Uani 1 1 d . . .
H5 H 0.5258 0.5570 0.4143 0.067 Uiso 1 1 calc R . .
C8 C 0.6394(4) 0.6687(6) 0.3928(5) 0.050(2) Uani 1 1 d . . .
H8 H 0.6501 0.6062 0.4186 0.060 Uiso 1 1 calc R . .
C13 C 0.1181(3) 0.7000(4) 0.2953(5) 0.0319(13) Uani 1 1 d . . .
C14 C 0.0466(4) 0.7122(5) 0.3189(4) 0.0360(18) Uani 1 1 d . . .
C15 C 0.0264(4) 0.8060(6) 0.3568(5) 0.0429(18) Uani 1 1 d . . .
C12 C 0.1666(3) 0.7763(5) 0.3150(4) 0.0351(18) Uani 1 1 d . . .
C16 C 0.0776(4) 0.8828(5) 0.3756(5) 0.047(2) Uani 1 1 d . . .
H16 H 0.0648 0.9440 0.4019 0.056 Uiso 1 1 calc R . .
C17 C 0.1445(4) 0.8681(5) 0.3560(5) 0.0452(19) Uani 1 1 d . . .
H17 H 0.1770 0.9190 0.3696 0.054 Uiso 1 1 calc R . .
C20 C -0.0055(3) 0.6370(5) 0.3025(6) 0.049(2) Uani 1 1 d . . .
H20 H 0.0065 0.5741 0.2780 0.058 Uiso 1 1 calc R . .
C18 C -0.0443(4) 0.8219(7) 0.3741(5) 0.055(2) Uani 1 1 d . . .
H18 H -0.0581 0.8845 0.3979 0.066 Uiso 1 1 calc R . .
C19 C -0.0929(4) 0.7474(6) 0.3568(6) 0.062(2) Uani 1 1 d . . .
H19 H -0.1392 0.7597 0.3686 0.074 Uiso 1 1 calc R . .
N10 N 0.3262(3) 0.5500(4) 0.1983(4) 0.0405(15) Uani 1 1 d . . .
N11 N 0.1982(3) 0.5829(4) 0.2310(4) 0.0385(15) Uani 1 1 d . . .
N12 N 0.2115(3) 0.5005(4) 0.1817(4) 0.0440(16) Uani 1 1 d . . .
C21 C 0.1355(4) 0.6097(5) 0.2464(4) 0.0352(17) Uani 1 1 d . . .
H21 H 0.0996 0.5698 0.2254 0.042 Uiso 1 1 calc R . .
C22 C -0.0740(4) 0.6554(6) 0.3223(5) 0.054(2) Uani 1 1 d . . .
H22 H -0.1073 0.6042 0.3118 0.065 Uiso 1 1 calc R . .
C23 C 0.1580(4) 0.4448(5) 0.1404(4) 0.0398(18) Uani 1 1 d . . .
C24 C 0.1374(5) 0.4794(7) 0.0688(5) 0.056(2) Uani 1 1 d . . .
H24 H 0.1575 0.5390 0.0466 0.067 Uiso 1 1 calc R . .
C25 C 0.4826(3) 0.8072(5) 0.3066(5) 0.0334(17) Uani 1 1 d . . .
C27 C 0.1263(6) 0.3601(6) 0.1749(5) 0.062(3) Uani 1 1 d . . .
H27 H 0.1396 0.3378 0.2243 0.074 Uiso 1 1 calc R . .
C28 C 0.2816(4) 0.4859(6) 0.1625(5) 0.0433(19) Uani 1 1 d . . .
C30 C 0.6087(4) 0.8560(5) 0.3159(5) 0.052(3) Uani 1 1 d . . .
H30 H 0.6006 0.9184 0.2888 0.063 Uiso 1 1 calc R . .
C32 C 0.6900(4) 0.7373(6) 0.3751(6) 0.058(3) Uani 1 1 d . . .
H32 H 0.7356 0.7205 0.3876 0.070 Uiso 1 1 calc R . .
C31 C 0.6762(4) 0.8307(7) 0.3395(6) 0.061(2) Uani 1 1 d . . .
H31 H 0.7119 0.8784 0.3306 0.073 Uiso 1 1 calc R . .
N16 N 0.4076(3) 0.9263(4) 0.2367(3) 0.0385(15) Uani 1 1 d . . .
N17 N 0.3980(3) 1.0056(4) 0.1827(4) 0.0425(15) Uani 1 1 d . . .
C35 C 0.1950(5) 1.0480(8) 0.1179(6) 0.073(3) Uani 1 1 d . . .
H35 H 0.1487 1.0575 0.1050 0.087 Uiso 1 1 calc R . .
C34 C 0.2142(4) 0.9819(7) 0.1783(5) 0.057(2) Uani 1 1 d . . .
H34 H 0.1800 0.9448 0.2049 0.068 Uiso 1 1 calc R . .
C36 C 0.3137(4) 1.0892(7) 0.0983(5) 0.054(2) Uani 1 1 d . . .
H36 H 0.3482 1.1264 0.0723 0.065 Uiso 1 1 calc R . .
C37 C 0.4540(4) 1.0540(6) 0.1396(4) 0.0422(18) Uani 1 1 d . . .
C38 C 0.4832(5) 1.0034(7) 0.0779(5) 0.064(3) Uani 1 1 d . . .
H38 H 0.4699 0.9350 0.0652 0.077 Uiso 1 1 calc R . .
C41 C 0.5255(5) 1.2042(7) 0.1182(6) 0.069(3) Uani 1 1 d . . .
H41 H 0.5398 1.2717 0.1324 0.083 Uiso 1 1 calc R . .
C39 C 0.5331(5) 1.0551(8) 0.0341(6) 0.082(3) Uani 1 1 d . . .
H39 H 0.5530 1.0221 -0.0088 0.098 Uiso 1 1 calc R . .
C42 C 0.4761(5) 1.1527(6) 0.1619(5) 0.056(2) Uani 1 1 d . . .
H42 H 0.4579 1.1844 0.2063 0.068 Uiso 1 1 calc R . .
C40 C 0.5533(5) 1.1576(8) 0.0549(6) 0.068(3) Uani 1 1 d . . .
H40 H 0.5859 1.1934 0.0251 0.081 Uiso 1 1 calc R . .
C43 C 0.4689(4) 0.8950(5) 0.2550(4) 0.0362(17) Uani 1 1 d . . .
H43 H 0.5064 0.9309 0.2338 0.043 Uiso 1 1 calc R . .
C44 C 0.2463(6) 1.0992(7) 0.0775(5) 0.071(3) Uani 1 1 d . . .
H44 H 0.2346 1.1416 0.0352 0.085 Uiso 1 1 calc R . .
C46 C 0.0550(5) 0.3413(8) 0.0627(6) 0.067(3) Uani 1 1 d . . .
H46 H 0.0200 0.3059 0.0361 0.081 Uiso 1 1 calc R . .
C47 C 0.0863(5) 0.4247(7) 0.0295(6) 0.070(3) Uani 1 1 d . . .
H47 H 0.0734 0.4458 -0.0204 0.084 Uiso 1 1 calc R . .
C45 C 0.0745(5) 0.3084(7) 0.1354(6) 0.076(3) Uani 1 1 d . . .
H45 H 0.0526 0.2507 0.1582 0.091 Uiso 1 1 calc R . .
C48 C 0.3941(4) 0.5403(6) 0.1768(5) 0.051(2) Uani 1 1 d . . .
H48 H 0.4257 0.5864 0.1995 0.061 Uiso 1 1 calc R . .
C49 C 0.4187(5) 0.4697(7) 0.1258(5) 0.062(3) Uani 1 1 d . . .
H49 H 0.4655 0.4671 0.1131 0.074 Uiso 1 1 calc R . .
C51 C 0.3033(5) 0.4103(7) 0.1098(5) 0.058(2) Uani 1 1 d . . .
H51 H 0.2713 0.3658 0.0860 0.070 Uiso 1 1 calc R . .
C50 C 0.3720(5) 0.4015(7) 0.0931(6) 0.068(3) Uani 1 1 d . . .
H50 H 0.3872 0.3490 0.0593 0.081 Uiso 1 1 calc R . .
N18 N 0.2813(3) 0.9692(4) 0.2000(4) 0.0408(15) Uani 1 1 d . . .
C53 C 0.3299(4) 1.0213(6) 0.1598(5) 0.044(2) Uani 1 1 d . . .
Cl3 Cl 0.31593(10) 0.97454(17) 0.40512(12) 0.0526(6) Uani 1 1 d . . .
C54 C 0.7608(10) 0.2490(8) 0.0409(10) 0.118(5) Uani 1 1 d . . .
H54A H 0.7332 0.2372 0.0866 0.177 Uiso 1 1 calc R . .
H54B H 0.7481 0.1990 0.0013 0.177 Uiso 1 1 calc R . .
H54C H 0.7531 0.3193 0.0220 0.177 Uiso 1 1 calc R . .
C55 C 0.8311(8) 0.2363(8) 0.0596(8) 0.085(4) Uani 1 1 d . . .
N20 N 0.8870(7) 0.2290(8) 0.0784(8) 0.126(4) Uani 1 1 d . . .
Cl5 Cl 0.27710(11) 0.53365(17) 0.39804(13) 0.0578(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.022(4) . ?
Zn1 N18 2.073(6) . ?
Zn1 O1 2.079(4) . ?
Zn1 N16 2.148(6) . ?
Zn1 Cl3 2.227(2) . ?
Zn1 Zn2 3.1548(12) . ?
Zn2 O1 2.028(4) . ?
Zn2 O3 2.044(4) . ?
Zn2 N10 2.085(6) . ?
Zn2 N11 2.134(6) . ?
Zn2 Cl5 2.229(2) . ?
O3 C7 1.333(8) . ?
O1 C12 1.336(8) . ?
C7 C6 1.406(10) . ?
C7 C25 1.416(9) . ?
C4 C5 1.397(10) . ?
C4 C8 1.431(11) . ?
C4 C67 1.436(10) . ?
C67 C30 1.403(9) . ?
C67 C25 1.460(9) . ?
C6 C5 1.359(11) . ?
C8 C32 1.344(11) . ?
C13 C12 1.388(8) . ?
C13 C14 1.447(8) . ?
C13 C21 1.457(9) . ?
C14 C15 1.410(9) . ?
C14 C20 1.414(9) . ?
C15 C18 1.412(10) . ?
C15 C16 1.425(10) . ?
C12 C17 1.423(9) . ?
C16 C17 1.348(10) . ?
C20 C22 1.386(10) . ?
C18 C19 1.363(11) . ?
C19 C22 1.358(11) . ?
N10 C28 1.334(9) . ?
N10 C48 1.367(9) . ?
N11 C21 1.286(8) . ?
N11 N12 1.369(7) . ?
N12 C28 1.405(9) . ?
N12 C23 1.437(9) . ?
C23 C24 1.364(11) . ?
C23 C27 1.370(11) . ?
C24 C47 1.382(11) . ?
C25 C43 1.445(9) . ?
C27 C45 1.375(12) . ?
C28 C51 1.383(11) . ?
C30 C31 1.401(10) . ?
C32 C31 1.358(11) . ?
N16 C43 1.286(8) . ?
N16 N17 1.380(7) . ?
N17 C53 1.386(9) . ?
N17 C37 1.447(9) . ?
C35 C44 1.372(13) . ?
C35 C34 1.382(12) . ?
C34 N18 1.358(9) . ?
C36 C44 1.356(12) . ?
C36 C53 1.397(11) . ?
C37 C38 1.360(11) . ?
C37 C42 1.375(10) . ?
C38 C39 1.386(12) . ?
C41 C40 1.346(13) . ?
C41 C42 1.378(12) . ?
C39 C40 1.402(12) . ?
C46 C47 1.344(12) . ?
C46 C45 1.368(13) . ?
C48 C49 1.339(11) . ?
C49 C50 1.369(12) . ?
C51 C50 1.361(12) . ?
N18 C53 1.339(9) . ?
C54 C55 1.40(2) . ?
C55 N20 1.131(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 N18 131.7(3) . . ?
O3 Zn1 O1 78.38(15) . . ?
N18 Zn1 O1 97.4(2) . . ?
O3 Zn1 N16 80.7(2) . . ?
N18 Zn1 N16 75.3(2) . . ?
O1 Zn1 N16 143.7(2) . . ?
O3 Zn1 Cl3 113.3(2) . . ?
N18 Zn1 Cl3 112.79(17) . . ?
O1 Zn1 Cl3 111.64(19) . . ?
N16 Zn1 Cl3 103.80(16) . . ?
O3 Zn1 Zn2 39.36(11) . . ?
N18 Zn1 Zn2 118.14(17) . . ?
O1 Zn1 Zn2 39.21(10) . . ?
N16 Zn1 Zn2 112.98(14) . . ?
Cl3 Zn1 Zn2 122.56(7) . . ?
O1 Zn2 O3 79.06(15) . . ?
O1 Zn2 N10 130.0(3) . . ?
O3 Zn2 N10 98.6(2) . . ?
O1 Zn2 N11 81.65(19) . . ?
O3 Zn2 N11 148.1(2) . . ?
N10 Zn2 N11 75.0(2) . . ?
O1 Zn2 Cl5 115.6(2) . . ?
O3 Zn2 Cl5 112.8(2) . . ?
N10 Zn2 Cl5 111.21(18) . . ?
N11 Zn2 Cl5 98.43(17) . . ?
O1 Zn2 Zn1 40.41(11) . . ?
O3 Zn2 Zn1 38.85(11) . . ?
N10 Zn2 Zn1 117.80(16) . . ?
N11 Zn2 Zn1 116.33(14) . . ?
Cl5 Zn2 Zn1 125.10(7) . . ?
C7 O3 Zn1 125.8(4) . . ?
C7 O3 Zn2 130.7(4) . . ?
Zn1 O3 Zn2 101.79(18) . . ?
C12 O1 Zn2 122.5(4) . . ?
C12 O1 Zn1 134.0(4) . . ?
Zn2 O1 Zn1 100.37(16) . . ?
O3 C7 C6 118.3(7) . . ?
O3 C7 C25 121.2(6) . . ?
C6 C7 C25 120.4(7) . . ?
C5 C4 C8 121.7(7) . . ?
C5 C4 C67 119.5(6) . . ?
C8 C4 C67 118.8(7) . . ?
C30 C67 C4 117.7(6) . . ?
C30 C67 C25 123.1(6) . . ?
C4 C67 C25 119.0(6) . . ?
C5 C6 C7 121.4(7) . . ?
C6 C5 C4 121.5(7) . . ?
C32 C8 C4 120.6(7) . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 C21 122.1(6) . . ?
C14 C13 C21 117.7(5) . . ?
C15 C14 C20 117.6(6) . . ?
C15 C14 C13 118.9(6) . . ?
C20 C14 C13 123.4(6) . . ?
C14 C15 C18 119.0(7) . . ?
C14 C15 C16 119.2(7) . . ?
C18 C15 C16 121.8(7) . . ?
O1 C12 C13 124.1(6) . . ?
O1 C12 C17 116.7(6) . . ?
C13 C12 C17 119.2(6) . . ?
C17 C16 C15 121.0(7) . . ?
C16 C17 C12 121.6(7) . . ?
C22 C20 C14 121.2(7) . . ?
C19 C18 C15 121.4(8) . . ?
C22 C19 C18 120.3(8) . . ?
C28 N10 C48 116.2(6) . . ?
C28 N10 Zn2 116.3(5) . . ?
C48 N10 Zn2 126.7(5) . . ?
C21 N11 N12 120.4(6) . . ?
C21 N11 Zn2 125.4(5) . . ?
N12 N11 Zn2 113.1(4) . . ?
N11 N12 C28 115.2(6) . . ?
N11 N12 C23 122.9(6) . . ?
C28 N12 C23 120.9(6) . . ?
N11 C21 C13 122.9(6) . . ?
C19 C22 C20 120.5(7) . . ?
C24 C23 C27 120.7(8) . . ?
C24 C23 N12 119.7(7) . . ?
C27 C23 N12 119.6(7) . . ?
C23 C24 C47 119.1(8) . . ?
C7 C25 C43 122.3(6) . . ?
C7 C25 C67 118.0(6) . . ?
C43 C25 C67 119.3(6) . . ?
C23 C27 C45 119.1(8) . . ?
N10 C28 C51 121.8(7) . . ?
N10 C28 N12 115.8(7) . . ?
C51 C28 N12 122.4(7) . . ?
C31 C30 C67 120.5(7) . . ?
C8 C32 C31 121.5(7) . . ?
C32 C31 C30 120.8(7) . . ?
C43 N16 N17 120.8(6) . . ?
C43 N16 Zn1 125.5(5) . . ?
N17 N16 Zn1 113.1(4) . . ?
N16 N17 C53 115.0(6) . . ?
N16 N17 C37 123.4(6) . . ?
C53 N17 C37 120.3(6) . . ?
C44 C35 C34 118.2(9) . . ?
N18 C34 C35 122.2(8) . . ?
C44 C36 C53 118.2(8) . . ?
C38 C37 C42 121.1(8) . . ?
C38 C37 N17 120.5(7) . . ?
C42 C37 N17 118.4(7) . . ?
C37 C38 C39 119.2(8) . . ?
C40 C41 C42 120.4(8) . . ?
C38 C39 C40 119.5(9) . . ?
C37 C42 C41 119.6(8) . . ?
C41 C40 C39 120.1(8) . . ?
N16 C43 C25 123.8(6) . . ?
C36 C44 C35 121.0(9) . . ?
C47 C46 C45 120.1(8) . . ?
C46 C47 C24 120.6(9) . . ?
C46 C45 C27 120.3(8) . . ?
C49 C48 N10 125.2(8) . . ?
C48 C49 C50 117.1(8) . . ?
C50 C51 C28 119.3(8) . . ?
C51 C50 C49 120.3(8) . . ?
C53 N18 C34 118.1(7) . . ?
C53 N18 Zn1 117.2(5) . . ?
C34 N18 Zn1 124.6(6) . . ?
N18 C53 N17 116.7(7) . . ?
N18 C53 C36 122.3(7) . . ?
N17 C53 C36 121.0(7) . . ?
N20 C55 C54 176.2(14) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_ups2038kgad_171_0m
_database_code_depnum_ccdc_archive 'CCDC 1419325'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cl2 N6 O4 Zn2'
_chemical_formula_sum            'C38 H32 Cl2 N6 O4 Zn2'
_chemical_formula_weight         838.38

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.506(7)
_cell_length_b                   11.966(7)
_cell_length_c                   15.127(9)
_cell_angle_alpha                84.49(3)
_cell_angle_beta                 89.19(3)
_cell_angle_gamma                63.54(3)
_cell_volume                     1854.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    112
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12068
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         24.94
_reflns_number_total             6487
_reflns_number_gt                2941
_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    'Bruker SAINT'
_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)+(0.1000P)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       0.0029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4503
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.019
_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 0.14779(7) 0.28310(7) 0.19997(4) 0.0460(3) Uani 1 1 d . . .
Zn2 Zn -0.01167(7) 0.26888(7) 0.36972(4) 0.0459(3) Uani 1 1 d . . .
Cl2 Cl 0.14350(18) 0.18430(17) 0.08268(10) 0.0665(6) Uani 1 1 d . . .
Cl1 Cl -0.1443(2) 0.18009(19) 0.35795(13) 0.0828(7) Uani 1 1 d . . .
C1 C 0.3138(7) -0.0270(7) 0.2724(4) 0.0620(19) Uani 1 1 d . . .
H1 H 0.3102 0.0085 0.2145 0.074 Uiso 1 1 calc R . .
C2 C 0.3908(7) -0.1535(8) 0.2919(5) 0.073(2) Uani 1 1 d . . .
H2 H 0.4377 -0.2018 0.2474 0.087 Uiso 1 1 calc R . .
C3 C 0.3987(7) -0.2091(7) 0.3772(6) 0.073(2) Uani 1 1 d . . .
C4 C 0.3312(7) -0.1378(7) 0.4433(5) 0.067(2) Uani 1 1 d . . .
H4 H 0.3376 -0.1750 0.5011 0.080 Uiso 1 1 calc R . .
C5 C 0.2524(6) -0.0088(6) 0.4238(4) 0.0547(17) Uani 1 1 d . . .
C6 C 0.1886(7) 0.0619(7) 0.4990(4) 0.0550(18) Uani 1 1 d . . .
H6 H 0.2123 0.0215 0.5562 0.066 Uiso 1 1 calc R . .
C7 C 0.1043(8) 0.1802(7) 0.6525(4) 0.069(2) Uani 1 1 d . . .
C8 C 0.2152(11) 0.1832(8) 0.6825(6) 0.100(3) Uani 1 1 d . . .
H8 H 0.2564 0.2200 0.6453 0.120 Uiso 1 1 calc R . .
C9 C 0.2663(13) 0.1320(9) 0.7678(7) 0.130(4) Uani 1 1 d . . .
H9 H 0.3417 0.1326 0.7885 0.156 Uiso 1 1 calc R . .
C10 C 0.2001(15) 0.0801(11) 0.8202(7) 0.130(5) Uani 1 1 d . . .
H10 H 0.2316 0.0479 0.8781 0.155 Uiso 1 1 calc R . .
C11 C 0.0944(12) 0.0732(11) 0.7935(7) 0.126(5) Uani 1 1 d . . .
H11 H 0.0539 0.0367 0.8316 0.152 Uiso 1 1 calc R . .
C12 C 0.0436(9) 0.1233(8) 0.7045(6) 0.101(3) Uani 1 1 d . . .
H12 H -0.0284 0.1173 0.6829 0.121 Uiso 1 1 calc R . .
C13 C -0.0446(6) 0.3592(6) 0.5492(4) 0.0484(16) Uani 1 1 d . . .
C14 C -0.0918(7) 0.4359(7) 0.6175(4) 0.0595(19) Uani 1 1 d . . .
H14 H -0.0571 0.4071 0.6751 0.071 Uiso 1 1 calc R . .
C15 C -0.1891(7) 0.5533(7) 0.5993(5) 0.069(2) Uani 1 1 d . . .
H15 H -0.2212 0.6055 0.6446 0.083 Uiso 1 1 calc R . .
C16 C -0.2416(7) 0.5968(6) 0.5130(4) 0.0605(19) Uani 1 1 d . . .
H16 H -0.3091 0.6767 0.4995 0.073 Uiso 1 1 calc R . .
C17 C -0.1883(7) 0.5153(7) 0.4490(4) 0.0568(18) Uani 1 1 d . . .
H17 H -0.2220 0.5426 0.3912 0.068 Uiso 1 1 calc R . .
C18 C -0.2553(6) 0.4803(6) 0.2294(4) 0.0463(16) Uani 1 1 d . . .
H18 H -0.2637 0.4246 0.2733 0.056 Uiso 1 1 calc R . .
C19 C -0.3651(6) 0.5701(6) 0.1838(4) 0.0528(17) Uani 1 1 d . . .
H19 H -0.4459 0.5745 0.1978 0.063 Uiso 1 1 calc R . .
C20 C -0.3564(6) 0.6546(6) 0.1170(4) 0.0499(17) Uani 1 1 d . . .
C21 C -0.2361(6) 0.6466(6) 0.0976(4) 0.0467(16) Uani 1 1 d . . .
H21 H -0.2298 0.7026 0.0530 0.056 Uiso 1 1 calc R . .
C22 C -0.1214(6) 0.5557(5) 0.1435(4) 0.0416(15) Uani 1 1 d . . .
C23 C 0.0007(6) 0.5585(6) 0.1197(4) 0.0479(17) Uani 1 1 d . . .
H23 H -0.0024 0.6287 0.0856 0.057 Uiso 1 1 calc R . .
C24 C 0.2162(6) 0.6010(6) 0.0884(4) 0.0475(16) Uani 1 1 d . . .
C25 C 0.1987(7) 0.6400(7) 0.0000(4) 0.0618(19) Uani 1 1 d . . .
H25 H 0.1972 0.5865 -0.0403 0.074 Uiso 1 1 calc R . .
C26 C 0.1831(8) 0.7586(9) -0.0302(6) 0.084(2) Uani 1 1 d . . .
H26 H 0.1693 0.7856 -0.0906 0.101 Uiso 1 1 calc R . .
C27 C 0.1879(8) 0.8359(8) 0.0286(8) 0.092(3) Uani 1 1 d . . .
H27 H 0.1777 0.9158 0.0086 0.110 Uiso 1 1 calc R . .
C28 C 0.2079(8) 0.7953(9) 0.1176(7) 0.092(3) Uani 1 1 d . . .
H28 H 0.2133 0.8472 0.1577 0.110 Uiso 1 1 calc R . .
C29 C 0.2199(7) 0.6793(8) 0.1478(5) 0.070(2) Uani 1 1 d . . .
H29 H 0.2304 0.6534 0.2084 0.085 Uiso 1 1 calc R . .
C30 C 0.3368(6) 0.3866(7) 0.1621(4) 0.0531(17) Uani 1 1 d . . .
C31 C 0.4561(7) 0.3906(7) 0.1540(5) 0.064(2) Uani 1 1 d . . .
H31 H 0.4631 0.4550 0.1184 0.077 Uiso 1 1 calc R . .
C32 C 0.5621(7) 0.2979(8) 0.1996(6) 0.077(2) Uani 1 1 d . . .
H32 H 0.6418 0.2999 0.1949 0.093 Uiso 1 1 calc R . .
C33 C 0.5537(7) 0.2004(7) 0.2528(5) 0.076(2) Uani 1 1 d . . .
H33 H 0.6245 0.1393 0.2863 0.091 Uiso 1 1 calc R . .
C34 C 0.4351(7) 0.1998(7) 0.2530(5) 0.0636(19) Uani 1 1 d . . .
H34 H 0.4279 0.1330 0.2851 0.076 Uiso 1 1 calc R . .
C35 C 0.2407(6) 0.0500(6) 0.3363(4) 0.0498(16) Uani 1 1 d . . .
C36 C -0.1306(6) 0.4702(6) 0.2113(4) 0.0415(15) Uani 1 1 d . . .
C37 C -0.4757(7) 0.8379(7) 0.0176(5) 0.080(2) Uani 1 1 d . . .
H37A H -0.4444 0.8863 0.0482 0.121 Uiso 1 1 calc R . .
H37B H -0.5632 0.8904 -0.0041 0.121 Uiso 1 1 calc R . .
H37C H -0.4214 0.8050 -0.0316 0.121 Uiso 1 1 calc R . .
C38 C 0.4218(11) -0.4123(10) 0.3973(9) 0.156(5) Uani 1 1 d . . .
H38A H 0.3530 -0.3872 0.4389 0.234 Uiso 1 1 calc R . .
H38B H 0.4840 -0.4975 0.4142 0.234 Uiso 1 1 calc R . .
H38C H 0.3865 -0.4060 0.3389 0.234 Uiso 1 1 calc R . .
O1 O -0.0241(4) 0.3837(4) 0.2578(2) 0.0458(10) Uani 1 1 d . . .
O2 O 0.1676(4) 0.1724(4) 0.3159(2) 0.0492(11) Uani 1 1 d . . .
O3 O 0.4797(6) -0.3381(6) 0.3973(4) 0.1011(18) Uani 1 1 d . . .
O4 O -0.4730(4) 0.7392(5) 0.0758(3) 0.0762(15) Uani 1 1 d . . .
N1 N 0.1115(5) 0.4689(5) 0.1436(3) 0.0447(13) Uani 1 1 d . . .
N2 N 0.2239(5) 0.4812(5) 0.1214(3) 0.0497(14) Uani 1 1 d . . .
N3 N 0.3280(5) 0.2901(5) 0.2096(3) 0.0508(14) Uani 1 1 d . . .
N4 N 0.1019(5) 0.1764(5) 0.4897(3) 0.0526(14) Uani 1 1 d . . .
N5 N 0.0509(6) 0.2375(5) 0.5652(3) 0.0601(15) Uani 1 1 d . . .
N6 N -0.0913(5) 0.3995(5) 0.4644(3) 0.0491(13) 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 O1 2.039(4) . ?
Zn1 O2 2.044(4) . ?
Zn1 N3 2.119(5) . ?
Zn1 N1 2.159(5) . ?
Zn1 Cl2 2.237(2) . ?
Zn2 O1 2.039(4) . ?
Zn2 O2 2.064(4) . ?
Zn2 N6 2.110(5) . ?
Zn2 N4 2.149(5) . ?
Zn2 Cl1 2.231(2) . ?
C1 C2 1.375(9) . ?
C1 C35 1.396(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(10) . ?
C3 O3 1.407(9) . ?
C4 C5 1.401(9) . ?
C4 H4 0.9300 . ?
C5 C35 1.417(9) . ?
C5 C6 1.468(9) . ?
C6 N4 1.282(7) . ?
C6 H6 0.9300 . ?
C7 C12 1.369(11) . ?
C7 C8 1.377(11) . ?
C7 N5 1.437(8) . ?
C8 C9 1.391(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.326(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.439(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N6 1.355(7) . ?
C13 N5 1.379(8) . ?
C13 C14 1.388(8) . ?
C14 C15 1.355(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(9) . ?
C16 H16 0.9300 . ?
C17 N6 1.337(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(8) . ?
C18 C36 1.411(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(8) . ?
C20 O4 1.381(7) . ?
C21 C22 1.418(8) . ?
C21 H21 0.9300 . ?
C22 C36 1.415(8) . ?
C22 C23 1.459(8) . ?
C23 N1 1.275(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(8) . ?
C24 C29 1.374(9) . ?
C24 N2 1.435(7) . ?
C25 C26 1.381(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.362(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N3 1.343(8) . ?
C30 N2 1.388(8) . ?
C30 C31 1.398(8) . ?
C31 C32 1.366(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(9) . ?
C33 H33 0.9300 . ?
C34 N3 1.349(8) . ?
C34 H34 0.9300 . ?
C35 O2 1.330(7) . ?
C36 O1 1.350(7) . ?
C37 O4 1.394(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O3 1.328(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 N2 1.398(6) . ?
N4 N5 1.394(7) . ?

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
O1 Zn1 O2 78.59(16) . . ?
O1 Zn1 N3 130.19(18) . . ?
O2 Zn1 N3 97.31(19) . . ?
O1 Zn1 N1 81.12(17) . . ?
O2 Zn1 N1 144.49(17) . . ?
N3 Zn1 N1 74.4(2) . . ?
O1 Zn1 Cl2 117.66(12) . . ?
O2 Zn1 Cl2 110.85(13) . . ?
N3 Zn1 Cl2 110.19(15) . . ?
N1 Zn1 Cl2 104.33(14) . . ?
O1 Zn2 O2 78.13(16) . . ?
O1 Zn2 N6 101.43(19) . . ?
O2 Zn2 N6 136.93(18) . . ?
O1 Zn2 N4 143.53(18) . . ?
O2 Zn2 N4 80.54(18) . . ?
N6 Zn2 N4 75.2(2) . . ?
O1 Zn2 Cl1 110.86(12) . . ?
O2 Zn2 Cl1 113.72(13) . . ?
N6 Zn2 Cl1 106.64(15) . . ?
N4 Zn2 Cl1 104.71(15) . . ?
C2 C1 C35 122.5(6) . . ?
C2 C1 H1 118.7 . . ?
C35 C1 H1 118.7 . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 O3 119.9(7) . . ?
C2 C3 O3 120.1(7) . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C35 121.1(6) . . ?
C4 C5 C6 116.6(6) . . ?
C35 C5 C6 122.3(6) . . ?
N4 C6 C5 123.2(6) . . ?
N4 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C12 C7 C8 121.1(8) . . ?
C12 C7 N5 119.2(8) . . ?
C8 C7 N5 119.7(7) . . ?
C7 C8 C9 120.8(10) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 117.0(12) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C11 C10 C9 124.3(12) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C11 C12 118.7(12) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 118.2(10) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N6 C13 N5 117.0(5) . . ?
N6 C13 C14 121.8(6) . . ?
N5 C13 C14 121.2(6) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 116.6(7) . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
N6 C17 C16 124.4(6) . . ?
N6 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
C19 C18 C36 121.9(6) . . ?
C19 C18 H18 119.0 . . ?
C36 C18 H18 119.0 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 O4 126.1(6) . . ?
C21 C20 C19 118.7(6) . . ?
O4 C20 C19 115.2(5) . . ?
C20 C21 C22 122.0(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C36 C22 C21 119.2(5) . . ?
C36 C22 C23 123.3(6) . . ?
C21 C22 C23 117.5(5) . . ?
N1 C23 C22 122.9(6) . . ?
N1 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C29 119.9(7) . . ?
C25 C24 N2 120.9(6) . . ?
C29 C24 N2 119.1(6) . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.7(8) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.5(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 119.7(8) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
N3 C30 N2 117.8(6) . . ?
N3 C30 C31 120.8(7) . . ?
N2 C30 C31 121.5(6) . . ?
C32 C31 C30 118.5(7) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C31 C32 C33 121.6(7) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 116.1(7) . . ?
C34 C33 H33 122.0 . . ?
C32 C33 H33 122.0 . . ?
N3 C34 C33 124.0(7) . . ?
N3 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
O2 C35 C1 121.4(6) . . ?
O2 C35 C5 122.4(6) . . ?
C1 C35 C5 116.2(6) . . ?
O1 C36 C18 121.4(5) . . ?
O1 C36 C22 121.1(5) . . ?
C18 C36 C22 117.5(6) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 O1 Zn1 122.9(3) . . ?
C36 O1 Zn2 129.3(3) . . ?
Zn1 O1 Zn2 102.03(18) . . ?
C35 O2 Zn1 130.4(4) . . ?
C35 O2 Zn2 122.5(4) . . ?
Zn1 O2 Zn2 101.01(18) . . ?
C38 O3 C3 115.7(7) . . ?
C20 O4 C37 118.8(5) . . ?
C23 N1 N2 119.4(5) . . ?
C23 N1 Zn1 125.9(4) . . ?
N2 N1 Zn1 114.1(4) . . ?
C30 N2 N1 114.0(5) . . ?
C30 N2 C24 121.6(5) . . ?
N1 N2 C24 120.6(5) . . ?
C30 N3 C34 118.9(6) . . ?
C30 N3 Zn1 116.3(4) . . ?
C34 N3 Zn1 124.5(5) . . ?
C6 N4 N5 119.1(5) . . ?
C6 N4 Zn2 124.5(4) . . ?
N5 N4 Zn2 114.1(4) . . ?
C13 N5 N4 115.3(5) . . ?
C13 N5 C7 123.0(5) . . ?
N4 N5 C7 121.4(5) . . ?
C17 N6 C13 117.5(5) . . ?
C17 N6 Zn2 125.7(4) . . ?
C13 N6 Zn2 116.7(4) . . ?

_diffrn_measured_fraction_theta_max 1.948
_diffrn_reflns_theta_full        24.94
_diffrn_measured_fraction_theta_full 1.948
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.093
