# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1544720'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H32 Cl2 N4 O2 Zn'
_chemical_formula_sum            'C37 H32 Cl2 N4 O2 Zn'
_chemical_formula_weight         700.94

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   '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                   14.289(5)
_cell_length_b                   14.212(5)
_cell_length_c                   17.032(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.537(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3259.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8436
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.61

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_T_max  0.8315
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22765
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5734
_reflns_number_gt                4807
_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)+(0.0354P)²+1.3472P] 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         5734
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.961887(18) 1.157360(16) 0.362691(15) 0.03807(9) Uani 1 1 d . . .
Cl1 Cl 1.11460(4) 1.22239(4) 0.42492(4) 0.05155(16) Uani 1 1 d . . .
Cl2 Cl 0.84729(4) 1.26825(4) 0.30146(4) 0.05503(16) Uani 1 1 d . . .
O2 O 0.27365(12) 0.50234(13) 0.41508(10) 0.0562(4) Uani 1 1 d . . .
C24 C 0.84385(14) 0.88793(13) 0.26038(12) 0.0327(4) Uani 1 1 d . . .
H24 H 0.8417 0.8544 0.2129 0.039 Uiso 1 1 calc R . .
N3 N 0.99338(12) 1.09643(12) 0.25414(11) 0.0391(4) Uani 1 1 d . . .
N1 N 0.51943(13) 0.54719(13) 0.22307(11) 0.0447(4) Uani 1 1 d . . .
C28 C 0.96001(14) 1.00849(13) 0.23264(12) 0.0329(4) Uani 1 1 d . . .
N2 N 0.90637(11) 1.01934(11) 0.34969(10) 0.0326(4) Uani 1 1 d . . .
C22 C 0.72134(14) 0.77538(13) 0.28675(12) 0.0331(4) Uani 1 1 d . . .
C17 C 0.58588(15) 0.62169(14) 0.24419(13) 0.0362(5) Uani 1 1 d . . .
C29 C 0.98247(16) 0.95924(15) 0.17166(14) 0.0436(5) Uani 1 1 d . . .
H29 H 0.9594 0.8981 0.1581 0.052 Uiso 1 1 calc R . .
C16 C 0.45367(15) 0.53091(15) 0.27015(13) 0.0390(5) Uani 1 1 d . . .
C11 C 0.33551(15) 0.50654(16) 0.36857(13) 0.0422(5) Uani 1 1 d . . .
N4 N 0.91758(14) 1.13126(13) 0.47380(11) 0.0449(4) Uani 1 1 d . . .
C23 C 0.78931(14) 0.85677(13) 0.30982(12) 0.0327(4) Uani 1 1 d . . .
C26 C 0.80071(14) 0.90843(14) 0.38237(12) 0.0354(5) Uani 1 1 d . . .
H26 H 0.7692 0.8882 0.4191 0.042 Uiso 1 1 calc R . .
C25 C 0.90116(14) 0.96876(13) 0.28189(12) 0.0310(4) Uani 1 1 d . . .
C33 C 0.86935(14) 1.04963(14) 0.47352(12) 0.0357(5) Uani 1 1 d . . .
C19 C 0.71143(15) 0.71864(15) 0.21787(13) 0.0402(5) Uani 1 1 d . . .
H19 H 0.7495 0.7319 0.1844 0.048 Uiso 1 1 calc R . .
C30 C 1.04006(18) 1.00239(18) 0.13092(16) 0.0539(6) Uani 1 1 d . . .
H30 H 1.0565 0.9704 0.0897 0.065 Uiso 1 1 calc R . .
C8 C 0.52779(16) 0.47307(15) 0.16857(13) 0.0398(5) Uani 1 1 d . . .
C12 C 0.31605(16) 0.57890(16) 0.31086(14) 0.0443(5) Uani 1 1 d . . .
H12 H 0.2632 0.6196 0.3052 0.053 Uiso 1 1 calc R . .
C14 C 0.41143(17) 0.44410(17) 0.37484(15) 0.0485(6) Uani 1 1 d . . .
H14 H 0.4231 0.3938 0.4119 0.058 Uiso 1 1 calc R . .
C20 C 0.59354(18) 0.67947(16) 0.31195(15) 0.0497(6) Uani 1 1 d . . .
H20 H 0.5531 0.6684 0.3438 0.060 Uiso 1 1 calc R . .
C34 C 0.83440(16) 1.02659(16) 0.53773(13) 0.0422(5) Uani 1 1 d . . .
H34 H 0.8027 0.9694 0.5373 0.051 Uiso 1 1 calc R . .
O1 O 0.52914(15) 0.24802(15) 0.01379(13) 0.0801(6) Uani 1 1 d . . .
C18 C 0.64704(16) 0.64345(16) 0.19764(13) 0.0429(5) Uani 1 1 d . . .
H18 H 0.6442 0.6063 0.1519 0.051 Uiso 1 1 calc R . .
C7 C 0.44964(17) 0.45660(17) 0.09573(14) 0.0480(6) Uani 1 1 d . . .
H7 H 0.3943 0.4958 0.0810 0.058 Uiso 1 1 calc R . .
C3 C 0.53504(19) 0.32430(17) 0.06496(15) 0.0515(6) Uani 1 1 d . . .
C21 C 0.66004(18) 0.75268(16) 0.33243(15) 0.0492(6) Uani 1 1 d . . .
H21 H 0.6643 0.7888 0.3790 0.059 Uiso 1 1 calc R . .
C27 C 0.85780(14) 0.98865(14) 0.40010(12) 0.0329(4) Uani 1 1 d . . .
C15 C 0.47036(16) 0.45694(16) 0.32537(15) 0.0467(5) Uani 1 1 d . . .
H15 H 0.5218 0.4150 0.3296 0.056 Uiso 1 1 calc R . .
C36 C 0.8945(2) 1.17287(19) 0.60131(16) 0.0582(7) Uani 1 1 d . . .
H36 H 0.9030 1.2168 0.6436 0.070 Uiso 1 1 calc R . .
C35 C 0.84712(17) 1.08952(18) 0.60246(14) 0.0504(6) Uani 1 1 d . . .
H35 H 0.8238 1.0754 0.6460 0.061 Uiso 1 1 calc R . .
C10 C 0.3002(2) 0.4425(2) 0.48614(16) 0.0660(7) Uani 1 1 d . . .
H10A H 0.3695 0.4511 0.5193 0.079 Uiso 1 1 calc R . .
H10B H 0.2897 0.3771 0.4692 0.079 Uiso 1 1 calc R . .
C13 C 0.37482(16) 0.59076(16) 0.26187(14) 0.0444(5) Uani 1 1 d . . .
H13 H 0.3613 0.6393 0.2231 0.053 Uiso 1 1 calc R . .
C4 C 0.61392(19) 0.34109(18) 0.13722(17) 0.0580(7) Uani 1 1 d . . .
H4 H 0.6698 0.3027 0.1513 0.070 Uiso 1 1 calc R . .
C2 C 0.6177(2) 0.2152(2) 0.00136(18) 0.0692(8) Uani 1 1 d . . .
H2A H 0.6112 0.1485 -0.0116 0.083 Uiso 1 1 calc R . .
H2B H 0.6735 0.2233 0.0524 0.083 Uiso 1 1 calc R . .
C5 C 0.60935(17) 0.41534(17) 0.18850(15) 0.0522(6) Uani 1 1 d . . .
H5 H 0.6624 0.4262 0.2372 0.063 Uiso 1 1 calc R . .
C37 C 0.9294(2) 1.19087(18) 0.53698(15) 0.0581(7) Uani 1 1 d . . .
H37 H 0.9627 1.2471 0.5374 0.070 Uiso 1 1 calc R . .
C31 C 1.07248(19) 1.09223(18) 0.15176(17) 0.0564(6) Uani 1 1 d . . .
H31 H 1.1104 1.1226 0.1245 0.068 Uiso 1 1 calc R . .
C32 C 1.04812(18) 1.13675(16) 0.21349(16) 0.0502(6) Uani 1 1 d . . .
H32 H 1.0707 1.1978 0.2278 0.060 Uiso 1 1 calc R . .
C6 C 0.45362(19) 0.38213(19) 0.04487(14) 0.0543(6) Uani 1 1 d . . .
H6 H 0.4004 0.3711 -0.0036 0.065 Uiso 1 1 calc R . .
C9 C 0.2344(2) 0.4696(3) 0.53536(19) 0.0934(12) Uani 1 1 d . . .
H9A H 0.2462 0.5342 0.5523 0.140 Uiso 1 1 calc R . .
H9B H 0.2490 0.4303 0.5838 0.140 Uiso 1 1 calc R . .
H9C H 0.1661 0.4617 0.5014 0.140 Uiso 1 1 calc R . .
C1 C 0.6374(3) 0.2657(3) -0.0662(2) 0.0925(10) Uani 1 1 d . . .
H1A H 0.5795 0.2636 -0.1153 0.139 Uiso 1 1 calc R . .
H1B H 0.6921 0.2368 -0.0776 0.139 Uiso 1 1 calc R . .
H1C H 0.6534 0.3301 -0.0501 0.139 Uiso 1 1 calc R . .


_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 N2 2.0997(17) . ?
Zn1 N4 2.2184(19) . ?
Zn1 N3 2.2196(18) . ?
Zn1 Cl2 2.2606(8) . ?
Zn1 Cl1 2.2787(9) . ?
O2 C11 1.371(3) . ?
O2 C10 1.423(3) . ?
C24 C25 1.387(3) . ?
C24 C23 1.397(3) . ?
C24 H24 0.9300 . ?
N3 C32 1.335(3) . ?
N3 C28 1.344(2) . ?
N1 C17 1.387(3) . ?
N1 C8 1.435(3) . ?
N1 C16 1.443(3) . ?
C28 C29 1.376(3) . ?
C28 C25 1.484(3) . ?
N2 C25 1.341(2) . ?
N2 C27 1.344(3) . ?
C22 C21 1.390(3) . ?
C22 C19 1.391(3) . ?
C22 C23 1.477(3) . ?
C17 C20 1.391(3) . ?
C17 C18 1.397(3) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9300 . ?
C16 C15 1.377(3) . ?
C16 C13 1.381(3) . ?
C11 C14 1.378(3) . ?
C11 C12 1.385(3) . ?
N4 C37 1.335(3) . ?
N4 C33 1.349(3) . ?
C23 C26 1.399(3) . ?
C26 C27 1.375(3) . ?
C26 H26 0.9300 . ?
C33 C34 1.385(3) . ?
C33 C27 1.485(3) . ?
C19 C18 1.377(3) . ?
C19 H19 0.9300 . ?
C30 C31 1.364(3) . ?
C30 H30 0.9300 . ?
C8 C5 1.372(3) . ?
C8 C7 1.384(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C20 C21 1.373(3) . ?
C20 H20 0.9300 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9300 . ?
O1 C3 1.376(3) . ?
O1 C2 1.430(3) . ?
C18 H18 0.9300 . ?
C7 C6 1.381(3) . ?
C7 H7 0.9300 . ?
C3 C6 1.371(4) . ?
C3 C4 1.383(3) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C36 C35 1.368(4) . ?
C36 C37 1.371(4) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C10 C9 1.503(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C2 C1 1.462(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 H5 0.9300 . ?
C37 H37 0.9300 . ?
C31 C32 1.368(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
N2 Zn1 N4 74.23(6) . . ?
N2 Zn1 N3 73.88(6) . . ?
N4 Zn1 N3 147.19(7) . . ?
N2 Zn1 Cl2 114.38(5) . . ?
N4 Zn1 Cl2 98.09(6) . . ?
N3 Zn1 Cl2 101.83(5) . . ?
N2 Zn1 Cl1 134.21(5) . . ?
N4 Zn1 Cl1 99.97(5) . . ?
N3 Zn1 Cl1 96.68(5) . . ?
Cl2 Zn1 Cl1 111.41(3) . . ?
C11 O2 C10 118.54(19) . . ?
C25 C24 C23 120.17(18) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C32 N3 C28 118.28(19) . . ?
C32 N3 Zn1 125.57(15) . . ?
C28 N3 Zn1 115.95(13) . . ?
C17 N1 C8 122.01(17) . . ?
C17 N1 C16 119.65(17) . . ?
C8 N1 C16 116.88(16) . . ?
N3 C28 C29 121.84(18) . . ?
N3 C28 C25 114.60(17) . . ?
C29 C28 C25 123.53(18) . . ?
C25 N2 C27 118.96(16) . . ?
C25 N2 Zn1 120.12(13) . . ?
C27 N2 Zn1 119.55(13) . . ?
C21 C22 C19 115.59(18) . . ?
C21 C22 C23 120.96(18) . . ?
C19 C22 C23 123.42(18) . . ?
N1 C17 C20 121.54(19) . . ?
N1 C17 C18 121.72(19) . . ?
C20 C17 C18 116.73(19) . . ?
C28 C29 C30 118.7(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C15 C16 C13 119.3(2) . . ?
C15 C16 N1 120.4(2) . . ?
C13 C16 N1 120.3(2) . . ?
O2 C11 C14 124.8(2) . . ?
O2 C11 C12 115.3(2) . . ?
C14 C11 C12 120.0(2) . . ?
C37 N4 C33 118.4(2) . . ?
C37 N4 Zn1 125.89(16) . . ?
C33 N4 Zn1 115.60(14) . . ?
C24 C23 C26 116.26(18) . . ?
C24 C23 C22 122.54(18) . . ?
C26 C23 C22 121.19(18) . . ?
C27 C26 C23 120.93(18) . . ?
C27 C26 H26 119.5 . . ?
C23 C26 H26 119.5 . . ?
N2 C25 C24 121.95(18) . . ?
N2 C25 C28 113.84(16) . . ?
C24 C25 C28 124.20(18) . . ?
N4 C33 C34 121.29(19) . . ?
N4 C33 C27 114.70(18) . . ?
C34 C33 C27 124.01(19) . . ?
C18 C19 C22 122.14(19) . . ?
C18 C19 H19 118.9 . . ?
C22 C19 H19 118.9 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C5 C8 C7 119.0(2) . . ?
C5 C8 N1 121.8(2) . . ?
C7 C8 N1 119.2(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C14 C15 119.3(2) . . ?
C11 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C21 C20 C17 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C17 C20 H20 119.5 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C3 O1 C2 118.8(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C6 C3 O1 116.6(2) . . ?
C6 C3 C4 119.3(2) . . ?
O1 C3 C4 124.0(2) . . ?
C20 C21 C22 123.1(2) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
N2 C27 C26 121.58(18) . . ?
N2 C27 C33 114.39(17) . . ?
C26 C27 C33 124.02(18) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C35 C36 C37 119.2(2) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
O2 C10 C9 106.4(2) . . ?
O2 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
O2 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C12 C13 C16 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C16 C13 H13 119.9 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O1 C2 C1 111.6(3) . . ?
O1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C8 C5 C4 121.0(2) . . ?
C8 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N4 C37 C36 123.0(2) . . ?
N4 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C30 C31 C32 118.8(2) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N3 C32 C31 123.0(2) . . ?
N3 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C3 C6 C7 120.8(2) . . ?
C3 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N3 C32 -172.2(2) . . . . ?
N4 Zn1 N3 C32 -158.22(18) . . . . ?
Cl2 Zn1 N3 C32 75.59(19) . . . . ?
Cl1 Zn1 N3 C32 -37.99(19) . . . . ?
N2 Zn1 N3 C28 2.55(14) . . . . ?
N4 Zn1 N3 C28 16.5(2) . . . . ?
Cl2 Zn1 N3 C28 -109.69(14) . . . . ?
Cl1 Zn1 N3 C28 136.72(14) . . . . ?
C32 N3 C28 C29 1.3(3) . . . . ?
Zn1 N3 C28 C29 -173.80(16) . . . . ?
C32 N3 C28 C25 179.11(19) . . . . ?
Zn1 N3 C28 C25 4.0(2) . . . . ?
N4 Zn1 N2 C25 177.96(15) . . . . ?
N3 Zn1 N2 C25 -9.84(14) . . . . ?
Cl2 Zn1 N2 C25 86.09(14) . . . . ?
Cl1 Zn1 N2 C25 -93.40(14) . . . . ?
N4 Zn1 N2 C27 11.45(14) . . . . ?
N3 Zn1 N2 C27 -176.35(15) . . . . ?
Cl2 Zn1 N2 C27 -80.42(14) . . . . ?
Cl1 Zn1 N2 C27 100.08(14) . . . . ?
C8 N1 C17 C20 -163.4(2) . . . . ?
C16 N1 C17 C20 2.5(3) . . . . ?
C8 N1 C17 C18 17.8(3) . . . . ?
C16 N1 C17 C18 -176.3(2) . . . . ?
N3 C28 C29 C30 -0.8(3) . . . . ?
C25 C28 C29 C30 -178.4(2) . . . . ?
C17 N1 C16 C15 -106.1(2) . . . . ?
C8 N1 C16 C15 60.4(3) . . . . ?
C17 N1 C16 C13 72.2(3) . . . . ?
C8 N1 C16 C13 -121.2(2) . . . . ?
C10 O2 C11 C14 13.5(3) . . . . ?
C10 O2 C11 C12 -167.8(2) . . . . ?
N2 Zn1 N4 C37 177.0(2) . . . . ?
N3 Zn1 N4 C37 163.08(18) . . . . ?
Cl2 Zn1 N4 C37 -69.9(2) . . . . ?
Cl1 Zn1 N4 C37 43.7(2) . . . . ?
N2 Zn1 N4 C33 -7.09(14) . . . . ?
N3 Zn1 N4 C33 -21.0(2) . . . . ?
Cl2 Zn1 N4 C33 106.05(15) . . . . ?
Cl1 Zn1 N4 C33 -140.41(14) . . . . ?
C25 C24 C23 C26 -3.2(3) . . . . ?
C25 C24 C23 C22 175.38(17) . . . . ?
C21 C22 C23 C24 -172.8(2) . . . . ?
C19 C22 C23 C24 5.1(3) . . . . ?
C21 C22 C23 C26 5.8(3) . . . . ?
C19 C22 C23 C26 -176.34(19) . . . . ?
C24 C23 C26 C27 4.0(3) . . . . ?
C22 C23 C26 C27 -174.65(18) . . . . ?
C27 N2 C25 C24 2.8(3) . . . . ?
Zn1 N2 C25 C24 -163.84(14) . . . . ?
C27 N2 C25 C28 -178.43(16) . . . . ?
Zn1 N2 C25 C28 15.0(2) . . . . ?
C23 C24 C25 N2 -0.1(3) . . . . ?
C23 C24 C25 C28 -178.74(18) . . . . ?
N3 C28 C25 N2 -11.9(2) . . . . ?
C29 C28 C25 N2 165.84(19) . . . . ?
N3 C28 C25 C24 166.88(18) . . . . ?
C29 C28 C25 C24 -15.4(3) . . . . ?
C37 N4 C33 C34 -1.3(3) . . . . ?
Zn1 N4 C33 C34 -177.53(15) . . . . ?
C37 N4 C33 C27 178.8(2) . . . . ?
Zn1 N4 C33 C27 2.5(2) . . . . ?
C21 C22 C19 C18 -1.7(3) . . . . ?
C23 C22 C19 C18 -179.7(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C17 N1 C8 C5 62.0(3) . . . . ?
C16 N1 C8 C5 -104.2(2) . . . . ?
C17 N1 C8 C7 -120.9(2) . . . . ?
C16 N1 C8 C7 72.9(3) . . . . ?
O2 C11 C12 C13 178.78(19) . . . . ?
C14 C11 C12 C13 -2.5(3) . . . . ?
O2 C11 C14 C15 -178.7(2) . . . . ?
C12 C11 C14 C15 2.7(3) . . . . ?
N1 C17 C20 C21 179.6(2) . . . . ?
C18 C17 C20 C21 -1.5(4) . . . . ?
N4 C33 C34 C35 1.5(3) . . . . ?
C27 C33 C34 C35 -178.53(19) . . . . ?
C22 C19 C18 C17 1.8(4) . . . . ?
N1 C17 C18 C19 178.7(2) . . . . ?
C20 C17 C18 C19 -0.2(3) . . . . ?
C5 C8 C7 C6 1.0(3) . . . . ?
N1 C8 C7 C6 -176.1(2) . . . . ?
C2 O1 C3 C6 147.7(3) . . . . ?
C2 O1 C3 C4 -37.2(4) . . . . ?
C17 C20 C21 C22 1.7(4) . . . . ?
C19 C22 C21 C20 -0.1(4) . . . . ?
C23 C22 C21 C20 178.0(2) . . . . ?
C25 N2 C27 C26 -2.0(3) . . . . ?
Zn1 N2 C27 C26 164.67(14) . . . . ?
C25 N2 C27 C33 179.53(16) . . . . ?
Zn1 N2 C27 C33 -13.8(2) . . . . ?
C23 C26 C27 N2 -1.5(3) . . . . ?
C23 C26 C27 C33 176.86(18) . . . . ?
N4 C33 C27 N2 6.8(2) . . . . ?
C34 C33 C27 N2 -173.11(19) . . . . ?
N4 C33 C27 C26 -171.61(19) . . . . ?
C34 C33 C27 C26 8.5(3) . . . . ?
C13 C16 C15 C14 -2.5(3) . . . . ?
N1 C16 C15 C14 175.9(2) . . . . ?
C11 C14 C15 C16 -0.2(3) . . . . ?
C37 C36 C35 C34 -1.1(4) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C11 O2 C10 C9 166.5(2) . . . . ?
C11 C12 C13 C16 -0.2(3) . . . . ?
C15 C16 C13 C12 2.7(3) . . . . ?
N1 C16 C13 C12 -175.66(19) . . . . ?
C6 C3 C4 C5 0.5(4) . . . . ?
O1 C3 C4 C5 -174.4(2) . . . . ?
C3 O1 C2 C1 -86.2(3) . . . . ?
C7 C8 C5 C4 -0.4(4) . . . . ?
N1 C8 C5 C4 176.6(2) . . . . ?
C3 C4 C5 C8 -0.3(4) . . . . ?
C33 N4 C37 C36 -0.1(4) . . . . ?
Zn1 N4 C37 C36 175.7(2) . . . . ?
C35 C36 C37 N4 1.3(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C28 N3 C32 C31 -0.7(4) . . . . ?
Zn1 N3 C32 C31 173.90(19) . . . . ?
C30 C31 C32 N3 -0.4(4) . . . . ?
O1 C3 C6 C7 175.4(2) . . . . ?
C4 C3 C6 C7 0.1(4) . . . . ?
C8 C7 C6 C3 -0.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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 1544721'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H32 Br2 N4 O2 Zn'
_chemical_formula_sum            'C37 H32 Br2 N4 O2 Zn'
_chemical_formula_weight         789.86

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'
Br Br -0.2901 2.4595 '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                   14.164(5)
_cell_length_b                   14.345(5)
_cell_length_c                   17.368(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.597(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3344.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3822
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      20.68

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    3.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4504
_exptl_absorpt_correction_T_max  0.5703
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23509
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5861
_reflns_number_gt                3919
_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)+(0.0243P)²+2.7463P] 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         5861
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.009
_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 0.03550(4) 0.66455(3) 0.63334(3) 0.04179(14) Uani 1 1 d . . .
Br1 Br -0.12709(3) 0.73161(3) 0.56727(3) 0.05675(15) Uani 1 1 d . . .
Br2 Br 0.15519(4) 0.78366(3) 0.69379(3) 0.05984(15) Uani 1 1 d . . .
N3 N 0.0022(2) 0.6061(2) 0.73938(19) 0.0414(8) Uani 1 1 d . . .
C6 C 0.5522(4) -0.0902(3) 0.9533(3) 0.0613(13) Uani 1 1 d . . .
H6 H 0.6058 -0.0994 1.0003 0.074 Uiso 1 1 calc R . .
C5 C 0.3961(4) -0.0634(3) 0.8144(3) 0.0616(13) Uani 1 1 d . . .
H5 H 0.3426 -0.0548 0.7672 0.074 Uiso 1 1 calc R . .
O2 O 0.7266(2) 0.0161(2) 0.57888(19) 0.0670(9) Uani 1 1 d . . .
C4 C 0.3917(4) -0.1325(3) 0.8682(3) 0.0674(14) Uani 1 1 d . . .
H4 H 0.3356 -0.1704 0.8570 0.081 Uiso 1 1 calc R . .
N2 N 0.0944(2) 0.5296(2) 0.64894(18) 0.0333(7) Uani 1 1 d . . .
N1 N 0.4850(3) 0.0642(2) 0.7734(2) 0.0517(9) Uani 1 1 d . . .
C24 C 0.1596(3) 0.4026(2) 0.7380(2) 0.0342(9) Uani 1 1 d . . .
H24 H 0.1631 0.3713 0.7857 0.041 Uiso 1 1 calc R . .
C26 C 0.2005(3) 0.4188(2) 0.6168(2) 0.0375(9) Uani 1 1 d . . .
H26 H 0.2319 0.3981 0.5803 0.045 Uiso 1 1 calc R . .
N4 N 0.0799(3) 0.6361(2) 0.5243(2) 0.0480(9) Uani 1 1 d . . .
C23 C 0.2136(3) 0.3690(2) 0.6888(2) 0.0324(9) Uani 1 1 d . . .
O1 O 0.4738(3) -0.2126(3) 0.9956(2) 0.0997(13) Uani 1 1 d . . .
C28 C 0.0414(3) 0.5219(2) 0.7651(2) 0.0346(9) Uani 1 1 d . . .
C33 C 0.1287(3) 0.5557(3) 0.5249(2) 0.0371(9) Uani 1 1 d . . .
C27 C 0.1423(3) 0.4977(2) 0.5988(2) 0.0354(9) Uani 1 1 d . . .
C29 C 0.0228(3) 0.4762(3) 0.8282(2) 0.0451(10) Uani 1 1 d . . .
H29 H 0.0504 0.4179 0.8448 0.054 Uiso 1 1 calc R . .
C16 C 0.5501(3) 0.0464(3) 0.7259(3) 0.0456(11) Uani 1 1 d . . .
C11 C 0.6661(3) 0.0213(3) 0.6263(3) 0.0486(11) Uani 1 1 d . . .
C32 C -0.0554(3) 0.6453(3) 0.7778(3) 0.0519(12) Uani 1 1 d . . .
H32 H -0.0824 0.7037 0.7606 0.062 Uiso 1 1 calc R . .
C22 C 0.2814(3) 0.2891(2) 0.7107(2) 0.0352(9) Uani 1 1 d . . .
C17 C 0.4172(3) 0.1370(3) 0.7526(2) 0.0418(10) Uani 1 1 d . . .
C25 C 0.1010(3) 0.4815(2) 0.7166(2) 0.0327(9) Uani 1 1 d . . .
C10 C 0.7003(4) -0.0450(4) 0.5115(3) 0.0714(15) Uani 1 1 d . . .
H10A H 0.6310 -0.0362 0.4794 0.086 Uiso 1 1 calc R . .
H10B H 0.7093 -0.1093 0.5298 0.086 Uiso 1 1 calc R . .
C18 C 0.3616(3) 0.1643(3) 0.8024(2) 0.0473(11) Uani 1 1 d . . .
H18 H 0.3687 0.1317 0.8502 0.057 Uiso 1 1 calc R . .
C34 C 0.1606(3) 0.5298(3) 0.4608(2) 0.0447(10) Uani 1 1 d . . .
H34 H 0.1927 0.4731 0.4616 0.054 Uiso 1 1 calc R . .
C19 C 0.2970(3) 0.2380(3) 0.7822(2) 0.0425(10) Uani 1 1 d . . .
H19 H 0.2622 0.2547 0.8173 0.051 Uiso 1 1 calc R . .
C15 C 0.6273(3) 0.1071(3) 0.7301(3) 0.0549(12) Uani 1 1 d . . .
H15 H 0.6400 0.1568 0.7663 0.066 Uiso 1 1 calc R . .
C8 C 0.4782(3) -0.0071(3) 0.8296(3) 0.0458(11) Uani 1 1 d . . .
C14 C 0.6851(3) 0.0943(3) 0.6811(3) 0.0523(11) Uani 1 1 d . . .
H14 H 0.7375 0.1349 0.6847 0.063 Uiso 1 1 calc R . .
C3 C 0.4699(4) -0.1455(3) 0.9381(3) 0.0601(13) Uani 1 1 d . . .
C12 C 0.5915(3) -0.0416(3) 0.6242(3) 0.0563(12) Uani 1 1 d . . .
H12 H 0.5800 -0.0925 0.5893 0.068 Uiso 1 1 calc R . .
C7 C 0.5564(3) -0.0211(3) 0.8999(3) 0.0530(12) Uani 1 1 d . . .
H7 H 0.6126 0.0165 0.9112 0.064 Uiso 1 1 calc R . .
C35 C 0.1444(3) 0.5893(3) 0.3954(2) 0.0522(12) Uani 1 1 d . . .
H35 H 0.1654 0.5733 0.3516 0.063 Uiso 1 1 calc R . .
C20 C 0.4038(3) 0.1880(3) 0.6822(3) 0.0526(12) Uani 1 1 d . . .
H20 H 0.4406 0.1730 0.6481 0.063 Uiso 1 1 calc R . .
C21 C 0.3367(3) 0.2607(3) 0.6620(3) 0.0515(11) Uani 1 1 d . . .
H21 H 0.3282 0.2921 0.6134 0.062 Uiso 1 1 calc R . .
C36 C 0.0973(3) 0.6719(3) 0.3960(3) 0.0622(13) Uani 1 1 d . . .
H36 H 0.0867 0.7136 0.3531 0.075 Uiso 1 1 calc R . .
C30 C -0.0373(3) 0.5182(3) 0.8664(3) 0.0586(13) Uani 1 1 d . . .
H30 H -0.0510 0.4882 0.9092 0.070 Uiso 1 1 calc R . .
C31 C -0.0767(3) 0.6041(3) 0.8413(3) 0.0588(13) Uani 1 1 d . . .
H31 H -0.1171 0.6339 0.8668 0.071 Uiso 1 1 calc R . .
C13 C 0.5337(3) -0.0282(3) 0.6748(3) 0.0551(12) Uani 1 1 d . . .
H13 H 0.4836 -0.0705 0.6736 0.066 Uiso 1 1 calc R . .
C37 C 0.0657(4) 0.6927(3) 0.4606(3) 0.0663(14) Uani 1 1 d . . .
H37 H 0.0328 0.7489 0.4602 0.080 Uiso 1 1 calc R . .
C2 C 0.3856(5) -0.2535(5) 0.9971(4) 0.126(3) Uani 1 1 d D . .
H2A H 0.3305 -0.2194 0.9602 0.152 Uiso 1 1 calc R . .
H2B H 0.3832 -0.3165 0.9765 0.152 Uiso 1 1 calc R . .
C1 C 0.3712(5) -0.2573(6) 1.0717(4) 0.149(3) Uani 1 1 d D . .
H1A H 0.4303 -0.2805 1.1114 0.224 Uiso 1 1 calc R . .
H1B H 0.3163 -0.2980 1.0687 0.224 Uiso 1 1 calc R . .
H1C H 0.3568 -0.1959 1.0870 0.224 Uiso 1 1 calc R . .
C9 C 0.7662(4) -0.0234(4) 0.4616(3) 0.0931(19) Uani 1 1 d . . .
H9A H 0.7632 0.0421 0.4498 0.140 Uiso 1 1 calc R . .
H9B H 0.7443 -0.0580 0.4117 0.140 Uiso 1 1 calc R . .
H9C H 0.8335 -0.0405 0.4913 0.140 Uiso 1 1 calc R . .


_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 N2 2.091(3) . ?
Zn1 N3 2.207(3) . ?
Zn1 N4 2.215(3) . ?
Zn1 Br2 2.4000(9) . ?
Zn1 Br1 2.4207(9) . ?
N3 C32 1.332(5) . ?
N3 C28 1.345(4) . ?
C6 C3 1.363(6) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C5 C8 1.370(6) . ?
C5 C4 1.377(6) . ?
C5 H5 0.9300 . ?
O2 C11 1.366(5) . ?
O2 C10 1.414(5) . ?
C4 C3 1.371(6) . ?
C4 H4 0.9300 . ?
N2 C25 1.340(4) . ?
N2 C27 1.343(4) . ?
N1 C17 1.387(5) . ?
N1 C8 1.438(5) . ?
N1 C16 1.442(5) . ?
C24 C25 1.382(5) . ?
C24 C23 1.402(5) . ?
C24 H24 0.9300 . ?
C26 C27 1.377(5) . ?
C26 C23 1.400(5) . ?
C26 H26 0.9300 . ?
N4 C37 1.335(5) . ?
N4 C33 1.343(5) . ?
C23 C22 1.467(5) . ?
O1 C3 1.376(5) . ?
O1 C2 1.387(6) . ?
C28 C29 1.373(5) . ?
C28 C25 1.486(5) . ?
C33 C34 1.380(5) . ?
C33 C27 1.489(5) . ?
C29 C30 1.374(5) . ?
C29 H29 0.9300 . ?
C16 C13 1.363(6) . ?
C16 C15 1.381(6) . ?
C11 C14 1.382(6) . ?
C11 C12 1.381(6) . ?
C32 C31 1.368(6) . ?
C32 H32 0.9300 . ?
C22 C21 1.383(5) . ?
C22 C19 1.398(5) . ?
C17 C20 1.385(5) . ?
C17 C18 1.397(5) . ?
C10 C9 1.494(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9300 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C19 H19 0.9300 . ?
C15 C14 1.369(6) . ?
C15 H15 0.9300 . ?
C8 C7 1.377(6) . ?
C14 H14 0.9300 . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C35 C36 1.361(6) . ?
C35 H35 0.9300 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C36 C37 1.367(6) . ?
C36 H36 0.9300 . ?
C30 C31 1.367(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C13 H13 0.9300 . ?
C37 H37 0.9300 . ?
C2 C1 1.375(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
N2 Zn1 N3 73.92(12) . . ?
N2 Zn1 N4 74.31(12) . . ?
N3 Zn1 N4 146.90(12) . . ?
N2 Zn1 Br2 113.90(9) . . ?
N3 Zn1 Br2 102.38(9) . . ?
N4 Zn1 Br2 98.72(9) . . ?
N2 Zn1 Br1 135.18(8) . . ?
N3 Zn1 Br1 97.03(9) . . ?
N4 Zn1 Br1 98.90(9) . . ?
Br2 Zn1 Br1 110.91(3) . . ?
C32 N3 C28 117.9(3) . . ?
C32 N3 Zn1 125.8(3) . . ?
C28 N3 Zn1 116.3(2) . . ?
C3 C6 C7 120.5(5) . . ?
C3 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C5 C4 120.9(4) . . ?
C8 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C11 O2 C10 118.8(4) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C25 N2 C27 119.0(3) . . ?
C25 N2 Zn1 120.2(2) . . ?
C27 N2 Zn1 119.6(2) . . ?
C17 N1 C8 121.4(3) . . ?
C17 N1 C16 120.1(3) . . ?
C8 N1 C16 117.1(3) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C27 C26 C23 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C23 C26 H26 119.3 . . ?
C37 N4 C33 118.0(4) . . ?
C37 N4 Zn1 126.0(3) . . ?
C33 N4 Zn1 116.0(3) . . ?
C26 C23 C24 115.3(3) . . ?
C26 C23 C22 121.3(3) . . ?
C24 C23 C22 123.4(3) . . ?
C3 O1 C2 118.8(5) . . ?
N3 C28 C29 122.0(3) . . ?
N3 C28 C25 114.3(3) . . ?
C29 C28 C25 123.7(3) . . ?
N4 C33 C34 121.7(4) . . ?
N4 C33 C27 114.2(3) . . ?
C34 C33 C27 124.0(3) . . ?
N2 C27 C26 121.5(3) . . ?
N2 C27 C33 114.5(3) . . ?
C26 C27 C33 123.9(4) . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C13 C16 C15 119.8(4) . . ?
C13 C16 N1 120.3(4) . . ?
C15 C16 N1 119.9(4) . . ?
O2 C11 C14 115.8(4) . . ?
O2 C11 C12 124.7(4) . . ?
C14 C11 C12 119.5(4) . . ?
N3 C32 C31 123.4(4) . . ?
N3 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C21 C22 C19 115.4(3) . . ?
C21 C22 C23 121.6(3) . . ?
C19 C22 C23 123.0(3) . . ?
N1 C17 C20 121.0(4) . . ?
N1 C17 C18 122.1(4) . . ?
C20 C17 C18 116.9(4) . . ?
N2 C25 C24 121.7(3) . . ?
N2 C25 C28 113.7(3) . . ?
C24 C25 C28 124.6(3) . . ?
O2 C10 C9 107.6(4) . . ?
O2 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C18 C19 C22 122.3(4) . . ?
C18 C19 H19 118.8 . . ?
C22 C19 H19 118.8 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C5 C8 C7 118.6(4) . . ?
C5 C8 N1 121.7(4) . . ?
C7 C8 N1 119.7(4) . . ?
C15 C14 C11 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C11 C14 H14 119.8 . . ?
C6 C3 O1 115.6(5) . . ?
C6 C3 C4 119.5(4) . . ?
O1 C3 C4 124.9(5) . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C21 C20 C17 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C17 C20 H20 119.6 . . ?
C22 C21 C20 123.1(4) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C35 C36 C37 119.1(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 118.3(4) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C16 C13 C12 120.5(4) . . ?
C16 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N4 C37 C36 123.1(4) . . ?
N4 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C1 C2 O1 116.1(6) . . ?
C1 C2 H2A 108.3 . . ?
O1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
O1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N3 C32 -171.9(4) . . . . ?
N4 Zn1 N3 C32 -155.2(3) . . . . ?
Br2 Zn1 N3 C32 76.4(3) . . . . ?
Br1 Zn1 N3 C32 -36.8(3) . . . . ?
N2 Zn1 N3 C28 5.7(3) . . . . ?
N4 Zn1 N3 C28 22.5(4) . . . . ?
Br2 Zn1 N3 C28 -105.9(3) . . . . ?
Br1 Zn1 N3 C28 140.8(3) . . . . ?
C8 C5 C4 C3 0.3(7) . . . . ?
N3 Zn1 N2 C25 -11.3(3) . . . . ?
N4 Zn1 N2 C25 178.1(3) . . . . ?
Br2 Zn1 N2 C25 85.4(3) . . . . ?
Br1 Zn1 N2 C25 -95.0(3) . . . . ?
N3 Zn1 N2 C27 -179.0(3) . . . . ?
N4 Zn1 N2 C27 10.4(3) . . . . ?
Br2 Zn1 N2 C27 -82.3(3) . . . . ?
Br1 Zn1 N2 C27 97.3(3) . . . . ?
N2 Zn1 N4 C37 176.5(4) . . . . ?
N3 Zn1 N4 C37 159.8(3) . . . . ?
Br2 Zn1 N4 C37 -71.0(4) . . . . ?
Br1 Zn1 N4 C37 42.0(4) . . . . ?
N2 Zn1 N4 C33 -6.0(3) . . . . ?
N3 Zn1 N4 C33 -22.7(4) . . . . ?
Br2 Zn1 N4 C33 106.5(3) . . . . ?
Br1 Zn1 N4 C33 -140.6(3) . . . . ?
C27 C26 C23 C24 3.1(5) . . . . ?
C27 C26 C23 C22 -175.5(3) . . . . ?
C25 C24 C23 C26 -2.3(5) . . . . ?
C25 C24 C23 C22 176.2(3) . . . . ?
C32 N3 C28 C29 0.6(6) . . . . ?
Zn1 N3 C28 C29 -177.2(3) . . . . ?
C32 N3 C28 C25 177.5(3) . . . . ?
Zn1 N3 C28 C25 -0.3(4) . . . . ?
C37 N4 C33 C34 -2.2(6) . . . . ?
Zn1 N4 C33 C34 -179.8(3) . . . . ?
C37 N4 C33 C27 179.2(4) . . . . ?
Zn1 N4 C33 C27 1.5(4) . . . . ?
C25 N2 C27 C26 -2.3(5) . . . . ?
Zn1 N2 C27 C26 165.6(3) . . . . ?
C25 N2 C27 C33 179.1(3) . . . . ?
Zn1 N2 C27 C33 -13.0(4) . . . . ?
C23 C26 C27 N2 -0.9(6) . . . . ?
C23 C26 C27 C33 177.5(3) . . . . ?
N4 C33 C27 N2 7.0(5) . . . . ?
C34 C33 C27 N2 -171.6(3) . . . . ?
N4 C33 C27 C26 -171.5(4) . . . . ?
C34 C33 C27 C26 9.9(6) . . . . ?
N3 C28 C29 C30 -0.3(6) . . . . ?
C25 C28 C29 C30 -176.9(4) . . . . ?
C17 N1 C16 C13 -106.3(5) . . . . ?
C8 N1 C16 C13 60.3(5) . . . . ?
C17 N1 C16 C15 71.4(5) . . . . ?
C8 N1 C16 C15 -122.0(4) . . . . ?
C10 O2 C11 C14 -168.1(4) . . . . ?
C10 O2 C11 C12 13.8(6) . . . . ?
C28 N3 C32 C31 -0.3(6) . . . . ?
Zn1 N3 C32 C31 177.3(3) . . . . ?
C26 C23 C22 C21 1.3(6) . . . . ?
C24 C23 C22 C21 -177.1(4) . . . . ?
C26 C23 C22 C19 179.5(4) . . . . ?
C24 C23 C22 C19 1.1(6) . . . . ?
C8 N1 C17 C20 -159.7(4) . . . . ?
C16 N1 C17 C20 6.2(6) . . . . ?
C8 N1 C17 C18 22.3(6) . . . . ?
C16 N1 C17 C18 -171.8(4) . . . . ?
C27 N2 C25 C24 3.2(5) . . . . ?
Zn1 N2 C25 C24 -164.7(3) . . . . ?
C27 N2 C25 C28 -177.5(3) . . . . ?
Zn1 N2 C25 C28 14.6(4) . . . . ?
C23 C24 C25 N2 -0.8(5) . . . . ?
C23 C24 C25 C28 180.0(3) . . . . ?
N3 C28 C25 N2 -8.8(5) . . . . ?
C29 C28 C25 N2 168.1(4) . . . . ?
N3 C28 C25 C24 170.5(3) . . . . ?
C29 C28 C25 C24 -12.6(6) . . . . ?
C11 O2 C10 C9 168.9(4) . . . . ?
N1 C17 C18 C19 178.1(4) . . . . ?
C20 C17 C18 C19 0.1(6) . . . . ?
N4 C33 C34 C35 1.8(6) . . . . ?
C27 C33 C34 C35 -179.7(4) . . . . ?
C17 C18 C19 C22 1.1(6) . . . . ?
C21 C22 C19 C18 -0.7(6) . . . . ?
C23 C22 C19 C18 -179.1(4) . . . . ?
C13 C16 C15 C14 2.2(6) . . . . ?
N1 C16 C15 C14 -175.5(4) . . . . ?
C4 C5 C8 C7 0.0(7) . . . . ?
C4 C5 C8 N1 178.7(4) . . . . ?
C17 N1 C8 C5 60.7(6) . . . . ?
C16 N1 C8 C5 -105.7(5) . . . . ?
C17 N1 C8 C7 -120.6(4) . . . . ?
C16 N1 C8 C7 73.1(5) . . . . ?
C16 C15 C14 C11 0.9(7) . . . . ?
O2 C11 C14 C15 178.4(4) . . . . ?
C12 C11 C14 C15 -3.4(6) . . . . ?
C7 C6 C3 O1 179.9(4) . . . . ?
C7 C6 C3 C4 0.9(7) . . . . ?
C2 O1 C3 C6 162.2(5) . . . . ?
C2 O1 C3 C4 -18.9(8) . . . . ?
C5 C4 C3 C6 -0.7(7) . . . . ?
C5 C4 C3 O1 -179.6(5) . . . . ?
O2 C11 C12 C13 -179.1(4) . . . . ?
C14 C11 C12 C13 2.8(6) . . . . ?
C3 C6 C7 C8 -0.7(7) . . . . ?
C5 C8 C7 C6 0.2(6) . . . . ?
N1 C8 C7 C6 -178.6(4) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
N1 C17 C20 C21 -179.6(4) . . . . ?
C18 C17 C20 C21 -1.5(6) . . . . ?
C19 C22 C21 C20 -0.8(6) . . . . ?
C23 C22 C21 C20 177.6(4) . . . . ?
C17 C20 C21 C22 2.0(7) . . . . ?
C34 C35 C36 C37 -1.2(7) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
N3 C32 C31 C30 -0.2(7) . . . . ?
C15 C16 C13 C12 -2.7(7) . . . . ?
N1 C16 C13 C12 175.0(4) . . . . ?
C11 C12 C13 C16 0.2(7) . . . . ?
C33 N4 C37 C36 0.8(7) . . . . ?
Zn1 N4 C37 C36 178.3(4) . . . . ?
C35 C36 C37 N4 0.9(8) . . . . ?
C3 O1 C2 C1 -131.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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 1544722'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 I2 N4 O2 Zn'
_chemical_formula_weight         883.84

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'
I I -0.4742 1.8119 '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                   14.120(5)
_cell_length_b                   14.552(5)
_cell_length_c                   17.692(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.286(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3471(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8882
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5180
_exptl_absorpt_correction_T_max  0.6321
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23852
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6090
_reflns_number_gt                5030
_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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6090
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.13998(3) -0.23842(2) 0.43956(2) 0.05376(15) Uani 1 1 d . . .
I2 I 0.84018(3) -0.29846(3) 0.31008(2) 0.05774(16) Uani 1 1 d . . .
Zn1 Zn 0.96560(4) -0.16725(3) 0.36855(3) 0.04086(17) Uani 1 1 d . . .
N3 N 0.9985(3) -0.1125(3) 0.2626(2) 0.0406(9) Uani 1 1 d . . .
N4 N 0.9217(3) -0.1362(3) 0.4761(2) 0.0491(11) Uani 1 1 d . . .
N1 N 0.5150(3) 0.4230(3) 0.2285(2) 0.0468(10) Uani 1 1 d . . .
N2 N 0.9023(3) -0.0363(2) 0.3497(2) 0.0345(8) Uani 1 1 d . . .
C23 C 0.7824(3) 0.1205(3) 0.3098(2) 0.0329(9) Uani 1 1 d . . .
C24 C 0.8360(3) 0.0865(3) 0.2604(3) 0.0349(10) Uani 1 1 d . . .
H24 H 0.8320 0.1162 0.2130 0.042 Uiso 1 1 calc R . .
C19 C 0.6999(4) 0.2480(3) 0.2177(3) 0.0399(11) Uani 1 1 d . . .
H19 H 0.7339 0.2299 0.1825 0.048 Uiso 1 1 calc R . .
C26 C 0.8558(3) -0.0034(3) 0.4003(2) 0.0328(9) Uani 1 1 d . . .
O1 O 0.5274(4) 0.6894(3) 0.0042(3) 0.0746(12) Uani 1 1 d . . .
O2 O 0.2766(3) 0.4750(3) 0.4259(2) 0.0666(11) Uani 1 1 d . . .
C22 C 0.7158(3) 0.1997(3) 0.2883(3) 0.0345(9) Uani 1 1 d . . .
C33 C 0.8723(3) -0.0568(3) 0.4739(3) 0.0390(10) Uani 1 1 d . . .
C27 C 0.8950(3) 0.0084(3) 0.2819(2) 0.0316(9) Uani 1 1 d . . .
C5 C 0.4421(4) 0.5049(4) 0.1050(3) 0.0477(12) Uani 1 1 d . . .
H5 H 0.3858 0.4684 0.0962 0.057 Uiso 1 1 calc R . .
C18 C 0.6357(4) 0.3219(3) 0.1977(3) 0.0439(11) Uani 1 1 d . . .
H18 H 0.6279 0.3525 0.1501 0.053 Uiso 1 1 calc R . .
C8 C 0.5209(4) 0.4919(3) 0.1713(3) 0.0397(10) Uani 1 1 d . . .
C16 C 0.4503(4) 0.4419(3) 0.2763(3) 0.0431(11) Uani 1 1 d . . .
C25 C 0.7962(3) 0.0736(3) 0.3818(3) 0.0356(10) Uani 1 1 d . . .
H25 H 0.7646 0.0948 0.4177 0.043 Uiso 1 1 calc R . .
C11 C 0.3364(4) 0.4687(4) 0.3775(3) 0.0510(13) Uani 1 1 d . . .
C28 C 0.9547(3) -0.0328(3) 0.2342(3) 0.0344(9) Uani 1 1 d . . .
C17 C 0.5824(3) 0.3508(3) 0.2486(3) 0.0375(10) Uani 1 1 d . . .
C21 C 0.6617(4) 0.2303(3) 0.3387(3) 0.0471(12) Uani 1 1 d . . .
H21 H 0.6703 0.2006 0.3868 0.057 Uiso 1 1 calc R . .
C29 C 0.9679(4) 0.0080(3) 0.1676(3) 0.0467(12) Uani 1 1 d . . .
H29 H 0.9363 0.0630 0.1483 0.056 Uiso 1 1 calc R . .
C7 C 0.6028(4) 0.5473(4) 0.1837(3) 0.0611(15) Uani 1 1 d . . .
H7 H 0.6556 0.5393 0.2294 0.073 Uiso 1 1 calc R . .
C13 C 0.4667(4) 0.5171(4) 0.3254(3) 0.0517(13) Uani 1 1 d . . .
H13 H 0.5159 0.5592 0.3247 0.062 Uiso 1 1 calc R . .
C15 C 0.3731(4) 0.3822(4) 0.2747(3) 0.0507(12) Uani 1 1 d . . .
H15 H 0.3597 0.3330 0.2396 0.061 Uiso 1 1 calc R . .
C3 C 0.5292(4) 0.6259(4) 0.0625(3) 0.0520(13) Uani 1 1 d . . .
C32 C 1.0577(4) -0.1525(4) 0.2255(3) 0.0502(12) Uani 1 1 d . . .
H32 H 1.0884 -0.2076 0.2453 0.060 Uiso 1 1 calc R . .
C14 C 0.3164(4) 0.3955(4) 0.3248(3) 0.0525(13) Uani 1 1 d . . .
H14 H 0.2646 0.3555 0.3235 0.063 Uiso 1 1 calc R . .
C20 C 0.5966(4) 0.3023(4) 0.3190(3) 0.0497(13) Uani 1 1 d . . .
H20 H 0.5610 0.3193 0.3534 0.060 Uiso 1 1 calc R . .
C4 C 0.4462(4) 0.5724(4) 0.0511(3) 0.0538(13) Uani 1 1 d . . .
H4 H 0.3921 0.5817 0.0066 0.065 Uiso 1 1 calc R . .
C10 C 0.3056(5) 0.5345(5) 0.4920(4) 0.0701(17) Uani 1 1 d . . .
H10A H 0.2999 0.5980 0.4746 0.084 Uiso 1 1 calc R . .
H10B H 0.3741 0.5229 0.5221 0.084 Uiso 1 1 calc R . .
C34 C 0.8403(4) -0.0298(3) 0.5374(3) 0.0445(11) Uani 1 1 d . . .
H34 H 0.8055 0.0249 0.5350 0.053 Uiso 1 1 calc R . .
C12 C 0.4090(4) 0.5301(4) 0.3767(3) 0.0598(15) Uani 1 1 d . . .
H12 H 0.4202 0.5808 0.4102 0.072 Uiso 1 1 calc R . .
C36 C 0.9086(5) -0.1655(4) 0.6044(3) 0.0610(15) Uani 1 1 d . . .
H36 H 0.9213 -0.2044 0.6479 0.073 Uiso 1 1 calc R . .
C37 C 0.9381(5) -0.1888(4) 0.5398(4) 0.0665(17) Uani 1 1 d . . .
H37 H 0.9711 -0.2442 0.5407 0.080 Uiso 1 1 calc R . .
C1 C 0.6117(8) 0.7710(6) -0.0705(5) 0.103(3) Uani 1 1 d . . .
H1A H 0.5883 0.7259 -0.1114 0.154 Uiso 1 1 calc R . .
H1B H 0.6757 0.7928 -0.0710 0.154 Uiso 1 1 calc R . .
H1C H 0.5659 0.8215 -0.0795 0.154 Uiso 1 1 calc R . .
C31 C 1.0750(4) -0.1153(4) 0.1590(4) 0.0552(13) Uani 1 1 d . . .
H31 H 1.1168 -0.1445 0.1347 0.066 Uiso 1 1 calc R . .
C35 C 0.8600(4) -0.0838(4) 0.6035(3) 0.0524(13) Uani 1 1 d . . .
H35 H 0.8407 -0.0654 0.6471 0.063 Uiso 1 1 calc R . .
C9 C 0.2389(5) 0.5171(5) 0.5429(4) 0.079(2) Uani 1 1 d . . .
H9A H 0.1714 0.5288 0.5127 0.118 Uiso 1 1 calc R . .
H9B H 0.2573 0.5570 0.5881 0.118 Uiso 1 1 calc R . .
H9C H 0.2455 0.4543 0.5602 0.118 Uiso 1 1 calc R . .
C2 C 0.6193(6) 0.7312(6) 0.0032(4) 0.094(3) Uani 1 1 d . . .
H2A H 0.6377 0.7781 0.0439 0.113 Uiso 1 1 calc R . .
H2B H 0.6712 0.6850 0.0150 0.113 Uiso 1 1 calc R . .
C6 C 0.6090(5) 0.6146(4) 0.1301(4) 0.0635(15) Uani 1 1 d . . .
H6 H 0.6651 0.6514 0.1392 0.076 Uiso 1 1 calc R . .
C30 C 1.0291(4) -0.0347(4) 0.1300(3) 0.0575(14) Uani 1 1 d . . .
H30 H 1.0390 -0.0084 0.0850 0.069 Uiso 1 1 calc R . .


_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
I1 Zn1 2.6221(10) . ?
I2 Zn1 2.6006(9) . ?
Zn1 N2 2.089(4) . ?
Zn1 N3 2.210(4) . ?
Zn1 N4 2.216(4) . ?
N3 C32 1.339(6) . ?
N3 C28 1.340(6) . ?
N4 C37 1.324(7) . ?
N4 C33 1.343(6) . ?
N1 C17 1.391(6) . ?
N1 C16 1.443(6) . ?
N1 C8 1.444(6) . ?
N2 C27 1.342(5) . ?
N2 C26 1.346(5) . ?
C23 C24 1.407(6) . ?
C23 C25 1.407(6) . ?
C23 C22 1.464(6) . ?
C24 C27 1.394(6) . ?
C24 H24 0.9300 . ?
C19 C18 1.382(7) . ?
C19 C22 1.393(6) . ?
C19 H19 0.9300 . ?
C26 C25 1.381(6) . ?
C26 C33 1.474(6) . ?
O1 C3 1.380(6) . ?
O1 C2 1.439(8) . ?
O2 C11 1.372(6) . ?
O2 C10 1.415(7) . ?
C22 C21 1.408(7) . ?
C33 C34 1.387(7) . ?
C27 C28 1.483(6) . ?
C5 C8 1.370(7) . ?
C5 C4 1.381(7) . ?
C5 H5 0.9300 . ?
C18 C17 1.400(7) . ?
C18 H18 0.9300 . ?
C8 C7 1.373(7) . ?
C16 C13 1.374(7) . ?
C16 C15 1.388(7) . ?
C25 H25 0.9300 . ?
C11 C12 1.363(8) . ?
C11 C14 1.388(8) . ?
C28 C29 1.382(6) . ?
C17 C20 1.393(7) . ?
C21 C20 1.370(7) . ?
C21 H21 0.9300 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9300 . ?
C7 C6 1.384(8) . ?
C7 H7 0.9300 . ?
C13 C12 1.401(7) . ?
C13 H13 0.9300 . ?
C15 C14 1.373(8) . ?
C15 H15 0.9300 . ?
C3 C4 1.371(8) . ?
C3 C6 1.388(8) . ?
C32 C31 1.380(8) . ?
C32 H32 0.9300 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C10 C9 1.505(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C34 C35 1.367(7) . ?
C34 H34 0.9300 . ?
C12 H12 0.9300 . ?
C36 C37 1.370(8) . ?
C36 C35 1.371(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C1 C2 1.401(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C31 C30 1.365(8) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N3 73.95(14) . . ?
N2 Zn1 N4 74.65(14) . . ?
N3 Zn1 N4 146.92(14) . . ?
N2 Zn1 I2 113.44(11) . . ?
N3 Zn1 I2 102.53(11) . . ?
N4 Zn1 I2 99.23(13) . . ?
N2 Zn1 I1 137.14(10) . . ?
N3 Zn1 I1 98.33(10) . . ?
N4 Zn1 I1 97.55(11) . . ?
I2 Zn1 I1 109.40(3) . . ?
C32 N3 C28 118.6(4) . . ?
C32 N3 Zn1 125.4(3) . . ?
C28 N3 Zn1 116.1(3) . . ?
C37 N4 C33 118.7(4) . . ?
C37 N4 Zn1 126.1(4) . . ?
C33 N4 Zn1 115.2(3) . . ?
C17 N1 C16 119.9(4) . . ?
C17 N1 C8 121.7(4) . . ?
C16 N1 C8 117.1(4) . . ?
C27 N2 C26 120.0(4) . . ?
C27 N2 Zn1 120.0(3) . . ?
C26 N2 Zn1 119.2(3) . . ?
C24 C23 C25 115.9(4) . . ?
C24 C23 C22 122.5(4) . . ?
C25 C23 C22 121.6(4) . . ?
C27 C24 C23 120.4(4) . . ?
C27 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C18 C19 C22 122.8(4) . . ?
C18 C19 H19 118.6 . . ?
C22 C19 H19 118.6 . . ?
N2 C26 C25 120.9(4) . . ?
N2 C26 C33 114.8(4) . . ?
C25 C26 C33 124.2(4) . . ?
C3 O1 C2 118.4(5) . . ?
C11 O2 C10 118.4(5) . . ?
C19 C22 C21 115.8(4) . . ?
C19 C22 C23 123.5(4) . . ?
C21 C22 C23 120.7(4) . . ?
N4 C33 C34 120.8(4) . . ?
N4 C33 C26 115.0(4) . . ?
C34 C33 C26 124.2(4) . . ?
N2 C27 C24 121.3(4) . . ?
N2 C27 C28 114.0(4) . . ?
C24 C27 C28 124.6(4) . . ?
C8 C5 C4 119.9(5) . . ?
C8 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C5 C8 C7 119.2(5) . . ?
C5 C8 N1 119.7(4) . . ?
C7 C8 N1 121.1(4) . . ?
C13 C16 C15 119.7(5) . . ?
C13 C16 N1 120.4(5) . . ?
C15 C16 N1 119.9(5) . . ?
C26 C25 C23 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C23 C25 H25 119.3 . . ?
C12 C11 O2 124.6(5) . . ?
C12 C11 C14 119.9(5) . . ?
O2 C11 C14 115.5(5) . . ?
N3 C28 C29 121.8(4) . . ?
N3 C28 C27 114.5(4) . . ?
C29 C28 C27 123.7(4) . . ?
N1 C17 C20 121.1(4) . . ?
N1 C17 C18 121.4(4) . . ?
C20 C17 C18 117.5(4) . . ?
C20 C21 C22 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C16 C13 C12 119.8(5) . . ?
C16 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C4 C3 O1 116.5(5) . . ?
C4 C3 C6 119.9(5) . . ?
O1 C3 C6 123.6(5) . . ?
N3 C32 C31 122.8(5) . . ?
N3 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C15 C14 C11 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C11 C14 H14 120.0 . . ?
C21 C20 C17 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C17 C20 H20 119.2 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
O2 C10 C9 108.2(6) . . ?
O2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C37 C36 C35 118.7(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N4 C37 C36 123.2(5) . . ?
N4 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C34 C35 C36 118.8(5) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C2 O1 111.5(7) . . ?
C1 C2 H2A 109.3 . . ?
O1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
O1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C7 C6 C3 118.3(5) . . ?
C7 C6 H6 120.9 . . ?
C3 C6 H6 120.9 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N3 C32 172.6(4) . . . . ?
N4 Zn1 N3 C32 153.7(4) . . . . ?
I2 Zn1 N3 C32 -76.3(4) . . . . ?
I1 Zn1 N3 C32 35.8(4) . . . . ?
N2 Zn1 N3 C28 -7.4(3) . . . . ?
N4 Zn1 N3 C28 -26.3(5) . . . . ?
I2 Zn1 N3 C28 103.7(3) . . . . ?
I1 Zn1 N3 C28 -144.2(3) . . . . ?
N2 Zn1 N4 C37 -176.7(6) . . . . ?
N3 Zn1 N4 C37 -158.0(5) . . . . ?
I2 Zn1 N4 C37 71.3(5) . . . . ?
I1 Zn1 N4 C37 -39.8(5) . . . . ?
N2 Zn1 N4 C33 4.7(3) . . . . ?
N3 Zn1 N4 C33 23.4(5) . . . . ?
I2 Zn1 N4 C33 -107.3(4) . . . . ?
I1 Zn1 N4 C33 141.6(3) . . . . ?
N3 Zn1 N2 C27 11.4(3) . . . . ?
N4 Zn1 N2 C27 -179.2(4) . . . . ?
I2 Zn1 N2 C27 -85.6(3) . . . . ?
I1 Zn1 N2 C27 96.3(3) . . . . ?
N3 Zn1 N2 C26 -178.6(4) . . . . ?
N4 Zn1 N2 C26 -9.2(3) . . . . ?
I2 Zn1 N2 C26 84.4(3) . . . . ?
I1 Zn1 N2 C26 -93.7(3) . . . . ?
C25 C23 C24 C27 2.7(6) . . . . ?
C22 C23 C24 C27 -177.1(4) . . . . ?
C27 N2 C26 C25 3.2(6) . . . . ?
Zn1 N2 C26 C25 -166.8(3) . . . . ?
C27 N2 C26 C33 -177.9(4) . . . . ?
Zn1 N2 C26 C33 12.1(5) . . . . ?
C18 C19 C22 C21 0.4(8) . . . . ?
C18 C19 C22 C23 179.0(5) . . . . ?
C24 C23 C22 C19 -0.1(7) . . . . ?
C25 C23 C22 C19 -179.9(4) . . . . ?
C24 C23 C22 C21 178.4(5) . . . . ?
C25 C23 C22 C21 -1.4(7) . . . . ?
C37 N4 C33 C34 0.9(8) . . . . ?
Zn1 N4 C33 C34 179.6(4) . . . . ?
C37 N4 C33 C26 -178.9(5) . . . . ?
Zn1 N4 C33 C26 -0.1(5) . . . . ?
N2 C26 C33 N4 -7.4(6) . . . . ?
C25 C26 C33 N4 171.4(4) . . . . ?
N2 C26 C33 C34 172.9(4) . . . . ?
C25 C26 C33 C34 -8.3(7) . . . . ?
C26 N2 C27 C24 -3.1(6) . . . . ?
Zn1 N2 C27 C24 166.8(3) . . . . ?
C26 N2 C27 C28 176.7(4) . . . . ?
Zn1 N2 C27 C28 -13.4(5) . . . . ?
C23 C24 C27 N2 0.1(6) . . . . ?
C23 C24 C27 C28 -179.7(4) . . . . ?
C22 C19 C18 C17 -0.7(8) . . . . ?
C4 C5 C8 C7 0.7(8) . . . . ?
C4 C5 C8 N1 178.3(5) . . . . ?
C17 N1 C8 C5 121.2(5) . . . . ?
C16 N1 C8 C5 -71.6(6) . . . . ?
C17 N1 C8 C7 -61.3(7) . . . . ?
C16 N1 C8 C7 105.9(6) . . . . ?
C17 N1 C16 C13 106.6(5) . . . . ?
C8 N1 C16 C13 -60.8(6) . . . . ?
C17 N1 C16 C15 -71.2(6) . . . . ?
C8 N1 C16 C15 121.4(5) . . . . ?
N2 C26 C25 C23 -0.3(7) . . . . ?
C33 C26 C25 C23 -179.0(4) . . . . ?
C24 C23 C25 C26 -2.6(6) . . . . ?
C22 C23 C25 C26 177.2(4) . . . . ?
C10 O2 C11 C12 -16.2(8) . . . . ?
C10 O2 C11 C14 166.3(5) . . . . ?
C32 N3 C28 C29 1.0(7) . . . . ?
Zn1 N3 C28 C29 -179.0(4) . . . . ?
C32 N3 C28 C27 -176.9(4) . . . . ?
Zn1 N3 C28 C27 3.2(5) . . . . ?
N2 C27 C28 N3 6.1(5) . . . . ?
C24 C27 C28 N3 -174.1(4) . . . . ?
N2 C27 C28 C29 -171.7(4) . . . . ?
C24 C27 C28 C29 8.1(7) . . . . ?
C16 N1 C17 C20 -7.1(7) . . . . ?
C8 N1 C17 C20 159.7(5) . . . . ?
C16 N1 C17 C18 170.4(5) . . . . ?
C8 N1 C17 C18 -22.7(7) . . . . ?
C19 C18 C17 N1 -177.8(5) . . . . ?
C19 C18 C17 C20 -0.2(8) . . . . ?
C19 C22 C21 C20 0.7(8) . . . . ?
C23 C22 C21 C20 -178.0(5) . . . . ?
N3 C28 C29 C30 -0.8(7) . . . . ?
C27 C28 C29 C30 176.9(5) . . . . ?
C5 C8 C7 C6 -1.4(9) . . . . ?
N1 C8 C7 C6 -179.0(5) . . . . ?
C15 C16 C13 C12 3.6(8) . . . . ?
N1 C16 C13 C12 -174.3(5) . . . . ?
C13 C16 C15 C14 -3.3(8) . . . . ?
N1 C16 C15 C14 174.6(5) . . . . ?
C2 O1 C3 C4 -165.2(6) . . . . ?
C2 O1 C3 C6 15.0(9) . . . . ?
C28 N3 C32 C31 -0.4(8) . . . . ?
Zn1 N3 C32 C31 179.6(4) . . . . ?
C16 C15 C14 C11 -0.2(8) . . . . ?
C12 C11 C14 C15 3.4(8) . . . . ?
O2 C11 C14 C15 -178.9(5) . . . . ?
C22 C21 C20 C17 -1.6(9) . . . . ?
N1 C17 C20 C21 179.0(5) . . . . ?
C18 C17 C20 C21 1.3(8) . . . . ?
O1 C3 C4 C5 178.0(5) . . . . ?
C6 C3 C4 C5 -2.2(9) . . . . ?
C8 C5 C4 C3 1.1(8) . . . . ?
C11 O2 C10 C9 -170.2(5) . . . . ?
N4 C33 C34 C35 0.8(8) . . . . ?
C26 C33 C34 C35 -179.5(5) . . . . ?
O2 C11 C12 C13 179.5(5) . . . . ?
C14 C11 C12 C13 -3.1(8) . . . . ?
C16 C13 C12 C11 -0.4(8) . . . . ?
C33 N4 C37 C36 -1.2(10) . . . . ?
Zn1 N4 C37 C36 -179.8(5) . . . . ?
C35 C36 C37 N4 -0.1(11) . . . . ?
N3 C32 C31 C30 -0.4(9) . . . . ?
C33 C34 C35 C36 -2.1(8) . . . . ?
C37 C36 C35 C34 1.8(9) . . . . ?
C3 O1 C2 C1 161.8(7) . . . . ?
C8 C7 C6 C3 0.3(10) . . . . ?
C4 C3 C6 C7 1.5(9) . . . . ?
O1 C3 C6 C7 -178.8(6) . . . . ?
C32 C31 C30 C29 0.6(9) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.089
