# Electronic Supplementary Material (ESI) for ChemComm.
# 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_k
_database_code_depnum_ccdc_archive 'CCDC 1469177'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 Cl2 N4 O4 Zn'
_chemical_formula_weight         708.92

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   'C2/c  '

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

_cell_length_a                   22.302(5)
_cell_length_b                   15.922(5)
_cell_length_c                   10.848(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.945(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3643(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3472
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.23

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_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    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_process_details   ?

_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10069
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3028
_reflns_number_gt                2134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3028
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 -0.15423(4) 0.2500 0.0530(3) Uani 1 2 d S . .
Cl2 Cl 0.42477(5) -0.22779(7) 0.30560(11) 0.0741(4) Uani 1 1 d . . .
C6 C 0.53511(15) 0.0210(2) 0.3581(3) 0.0489(8) Uani 1 1 d . . .
C16 C 0.5000 0.2496(3) 0.2500 0.0597(14) Uani 1 2 d S . .
C4 C 0.61267(18) -0.0025(3) 0.5892(4) 0.0651(11) Uani 1 1 d . . .
H4 H 0.6176 0.0550 0.6036 0.078 Uiso 1 1 calc R . .
N2 N 0.56418(14) -0.1175(2) 0.4473(3) 0.0549(8) Uani 1 1 d . . .
C1 C 0.5963(2) -0.1731(3) 0.5421(4) 0.0663(11) Uani 1 1 d . . .
H1 H 0.5906 -0.2304 0.5256 0.080 Uiso 1 1 calc R . .
N3 N 0.5000 -0.0223(3) 0.2500 0.0523(10) Uani 1 2 d S . .
C7 C 0.53532(16) 0.1093(2) 0.3612(4) 0.0539(9) Uani 1 1 d . . .
H7 H 0.5588 0.1370 0.4369 0.065 Uiso 1 1 calc R . .
C24 C 0.6101(3) 0.5717(4) 0.3465(10) 0.123(3) Uani 1 1 d . . .
C8 C 0.5000 0.1568(3) 0.2500 0.0559(13) Uani 1 2 d S . .
C5 C 0.57248(15) -0.0342(2) 0.4704(3) 0.0500(9) Uani 1 1 d . . .
N1 N 0.5000 0.5189(4) 0.2500 0.130(3) Uani 1 2 d S . .
C17 C 0.5411(2) 0.2969(3) 0.3512(5) 0.0921(17) Uani 1 1 d . . .
H17 H 0.5696 0.2686 0.4209 0.111 Uiso 1 1 calc R . .
C2 C 0.6371(2) -0.1469(3) 0.6615(4) 0.0726(13) Uani 1 1 d . . .
H2 H 0.6587 -0.1857 0.7243 0.087 Uiso 1 1 calc R . .
O3 O 0.6270(3) 0.5452(4) 0.2587(10) 0.182(3) Uani 1 1 d . . .
O4 O 0.6471(2) 0.6108(4) 0.4549(6) 0.161(2) Uani 1 1 d . . .
C3 C 0.6452(2) -0.0600(3) 0.6855(4) 0.0759(13) Uani 1 1 d . . .
H3 H 0.6720 -0.0408 0.7653 0.091 Uiso 1 1 calc R . .
C30 C 0.7590(9) 0.1667(8) 0.5445(17) 0.183(4) Uani 1 1 d . . .
H30 H 0.7647 0.1121 0.5765 0.220 Uiso 1 1 calc R . .
C19 C 0.5000 0.4316(4) 0.2500 0.095(2) Uani 1 2 d S . .
C18 C 0.5414(2) 0.3836(3) 0.3523(6) 0.112(2) Uani 1 1 d . . .
H18 H 0.5698 0.4114 0.4226 0.134 Uiso 1 1 calc R . .
C25 C 0.5419(2) 0.5662(4) 0.3578(8) 0.127(3) Uani 1 1 d . . .
H25A H 0.5441 0.5392 0.4393 0.153 Uiso 1 1 calc R . .
H25B H 0.5251 0.6224 0.3581 0.153 Uiso 1 1 calc R . .
C35 C 0.7213(6) 0.2234(13) 0.5826(10) 0.148(3) Uani 1 1 d . . .
H35 H 0.7007 0.2044 0.6393 0.177 Uiso 1 1 calc R . .
C23 C 0.7127(4) 0.6254(7) 0.4569(12) 0.211(6) Uani 1 1 d . . .
H23A H 0.7230 0.5862 0.3982 0.253 Uiso 1 1 calc R . .
H23B H 0.7164 0.6819 0.4266 0.253 Uiso 1 1 calc R . .
C34 C 0.7120(4) 0.3051(15) 0.5430(16) 0.181(5) Uani 1 1 d . . .
H34 H 0.6871 0.3408 0.5738 0.218 Uiso 1 1 calc R . .
C22 C 0.7540(4) 0.6154(10) 0.5785(11) 0.235(6) Uani 1 1 d . . .
H22A H 0.7448 0.6555 0.6359 0.353 Uiso 1 1 calc R . .
H22B H 0.7964 0.6239 0.5774 0.353 Uiso 1 1 calc R . .
H22C H 0.7501 0.5596 0.6086 0.353 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 N3 2.100(4) . ?
Zn1 N2 2.232(3) . ?
Zn1 N2 2.232(3) 2_655 ?
Zn1 Cl2 2.2820(11) 2_655 ?
Zn1 Cl2 2.2820(11) . ?
C6 N3 1.367(4) . ?
C6 C7 1.406(5) . ?
C6 C5 1.514(5) . ?
C16 C17 1.400(5) . ?
C16 C17 1.400(5) 2_655 ?
C16 C8 1.477(7) . ?
C4 C3 1.400(6) . ?
C4 C5 1.402(5) . ?
C4 H4 0.9300 . ?
N2 C5 1.352(5) . ?
N2 C1 1.370(5) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9300 . ?
N3 C6 1.367(4) 2_655 ?
C7 C8 1.426(4) . ?
C7 H7 0.9300 . ?
C24 O3 1.207(10) . ?
C24 O4 1.350(10) . ?
C24 C25 1.569(9) . ?
C8 C7 1.426(4) 2_655 ?
N1 C19 1.390(9) . ?
N1 C25 1.449(6) . ?
N1 C25 1.449(6) 2_655 ?
C17 C18 1.380(7) . ?
C17 H17 0.9300 . ?
C2 C3 1.409(6) . ?
C2 H2 0.9300 . ?
O4 C23 1.476(9) . ?
C3 H3 0.9300 . ?
C30 C34 1.385(15) 7_656 ?
C30 C35 1.385(15) . ?
C30 H30 0.9300 . ?
C19 C18 1.416(6) 2_655 ?
C19 C18 1.416(6) . ?
C18 H18 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C35 C34 1.365(15) . ?
C35 H35 0.9300 . ?
C23 C22 1.351(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C34 C30 1.385(15) 7_656 ?
C34 H34 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
N3 Zn1 N2 74.82(8) . . ?
N3 Zn1 N2 74.82(8) . 2_655 ?
N2 Zn1 N2 149.64(17) . 2_655 ?
N3 Zn1 Cl2 120.88(4) . 2_655 ?
N2 Zn1 Cl2 95.18(9) . 2_655 ?
N2 Zn1 Cl2 100.28(9) 2_655 2_655 ?
N3 Zn1 Cl2 120.88(4) . . ?
N2 Zn1 Cl2 100.28(9) . . ?
N2 Zn1 Cl2 95.18(9) 2_655 . ?
Cl2 Zn1 Cl2 118.24(7) 2_655 . ?
N3 C6 C7 121.5(3) . . ?
N3 C6 C5 114.2(3) . . ?
C7 C6 C5 124.3(3) . . ?
C17 C16 C17 114.9(5) . 2_655 ?
C17 C16 C8 122.5(3) . . ?
C17 C16 C8 122.5(3) 2_655 . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C5 N2 C1 119.2(3) . . ?
C5 N2 Zn1 116.2(2) . . ?
C1 N2 Zn1 124.5(3) . . ?
N2 C1 C2 122.2(4) . . ?
N2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C6 N3 C6 119.4(4) . 2_655 ?
C6 N3 Zn1 120.3(2) . . ?
C6 N3 Zn1 120.3(2) 2_655 . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
O3 C24 O4 126.2(8) . . ?
O3 C24 C25 126.9(8) . . ?
O4 C24 C25 106.8(8) . . ?
C7 C8 C7 115.8(5) 2_655 . ?
C7 C8 C16 122.1(2) 2_655 . ?
C7 C8 C16 122.1(2) . . ?
N2 C5 C4 122.1(3) . . ?
N2 C5 C6 114.4(3) . . ?
C4 C5 C6 123.5(4) . . ?
C19 N1 C25 121.3(3) . . ?
C19 N1 C25 121.3(3) . 2_655 ?
C25 N1 C25 117.4(6) . 2_655 ?
C18 C17 C16 123.0(4) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C24 O4 C23 114.0(8) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C34 C30 C35 117.2(12) 7_656 . ?
C34 C30 H30 121.4 7_656 . ?
C35 C30 H30 121.4 . . ?
N1 C19 C18 122.7(3) . 2_655 ?
N1 C19 C18 122.7(3) . . ?
C18 C19 C18 114.6(6) 2_655 . ?
C17 C18 C19 122.3(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
N1 C25 C24 110.7(6) . . ?
N1 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C34 C35 C30 124.9(11) . . ?
C34 C35 H35 117.6 . . ?
C30 C35 H35 117.6 . . ?
C22 C23 O4 110.7(10) . . ?
C22 C23 H23A 109.5 . . ?
O4 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C35 C34 C30 117.9(13) . 7_656 ?
C35 C34 H34 121.1 . . ?
C30 C34 H34 121.1 7_656 . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N3 Zn1 N2 C5 -0.8(2) . . . . ?
N2 Zn1 N2 C5 -0.8(2) 2_655 . . . ?
Cl2 Zn1 N2 C5 119.9(3) 2_655 . . . ?
Cl2 Zn1 N2 C5 -120.2(2) . . . . ?
N3 Zn1 N2 C1 -178.6(3) . . . . ?
N2 Zn1 N2 C1 -178.6(3) 2_655 . . . ?
Cl2 Zn1 N2 C1 -57.9(3) 2_655 . . . ?
Cl2 Zn1 N2 C1 62.0(3) . . . . ?
C5 N2 C1 C2 0.2(6) . . . . ?
Zn1 N2 C1 C2 177.9(3) . . . . ?
C7 C6 N3 C6 0.8(2) . . . 2_655 ?
C5 C6 N3 C6 -179.2(3) . . . 2_655 ?
C7 C6 N3 Zn1 -179.2(2) . . . . ?
C5 C6 N3 Zn1 0.8(3) . . . . ?
N2 Zn1 N3 C6 -0.04(18) . . . . ?
N2 Zn1 N3 C6 179.96(18) 2_655 . . . ?
Cl2 Zn1 N3 C6 -86.99(16) 2_655 . . . ?
Cl2 Zn1 N3 C6 93.01(16) . . . . ?
N2 Zn1 N3 C6 179.96(18) . . . 2_655 ?
N2 Zn1 N3 C6 -0.04(18) 2_655 . . 2_655 ?
Cl2 Zn1 N3 C6 93.01(16) 2_655 . . 2_655 ?
Cl2 Zn1 N3 C6 -86.99(16) . . . 2_655 ?
N3 C6 C7 C8 -1.6(5) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C6 C7 C8 C7 0.8(2) . . . 2_655 ?
C6 C7 C8 C16 -179.2(2) . . . . ?
C17 C16 C8 C7 -170.8(3) . . . 2_655 ?
C17 C16 C8 C7 9.2(3) 2_655 . . 2_655 ?
C17 C16 C8 C7 9.2(3) . . . . ?
C17 C16 C8 C7 -170.8(3) 2_655 . . . ?
C1 N2 C5 C4 -0.6(6) . . . . ?
Zn1 N2 C5 C4 -178.5(3) . . . . ?
C1 N2 C5 C6 179.3(3) . . . . ?
Zn1 N2 C5 C6 1.4(4) . . . . ?
C3 C4 C5 N2 0.4(6) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
N3 C6 C5 N2 -1.4(4) . . . . ?
C7 C6 C5 N2 178.6(3) . . . . ?
N3 C6 C5 C4 178.5(3) . . . . ?
C7 C6 C5 C4 -1.6(6) . . . . ?
C17 C16 C17 C18 0.1(4) 2_655 . . . ?
C8 C16 C17 C18 -179.9(4) . . . . ?
N2 C1 C2 C3 0.4(7) . . . . ?
O3 C24 O4 C23 4.0(11) . . . . ?
C25 C24 O4 C23 -176.9(6) . . . . ?
C5 C4 C3 C2 0.2(7) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C25 N1 C19 C18 178.4(5) . . . 2_655 ?
C25 N1 C19 C18 -1.6(5) 2_655 . . 2_655 ?
C25 N1 C19 C18 -1.6(5) . . . . ?
C25 N1 C19 C18 178.4(5) 2_655 . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
N1 C19 C18 C17 -179.9(4) . . . . ?
C18 C19 C18 C17 0.1(4) 2_655 . . . ?
C19 N1 C25 C24 80.8(5) . . . . ?
C25 N1 C25 C24 -99.2(5) 2_655 . . . ?
O3 C24 C25 N1 3.7(10) . . . . ?
O4 C24 C25 N1 -175.4(5) . . . . ?
C34 C30 C35 C34 -1.9(18) 7_656 . . . ?
C24 O4 C23 C22 -143.0(11) . . . . ?
C30 C35 C34 C30 1.9(18) . . . 7_656 ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_20141128b1_0m
_database_code_depnum_ccdc_archive 'CCDC 1469180'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H120 Br8 N16 O19 Zn4'
_chemical_formula_weight         2955.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   27.370(3)
_cell_length_b                   15.9390(15)
_cell_length_c                   34.916(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.7900(10)
_cell_angle_gamma                90.00
_cell_volume                     13349(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7319
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      21.87

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5944
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_T_max  0.6148
_exptl_absorpt_process_details   ?

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46842
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11746
_reflns_number_gt                7006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1452P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11746
_refine_ls_number_parameters     827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
C25 C 0.537(8) 0.848(10) 0.499(6) 0.13(3) Uani 0.32(3) 1 d P A 1
H25A H 0.5597 0.7998 0.5148 0.157 Uiso 0.32(3) 1 calc PR A 1
H25B H 0.5519 0.8970 0.5169 0.157 Uiso 0.32(3) 1 calc PR A 1
C26 C 0.478(3) 0.834(4) 0.4882(19) 0.14(2) Uani 0.32(3) 1 d P A 1
H26A H 0.4763 0.8262 0.5148 0.205 Uiso 0.32(3) 1 calc PR A 1
H26B H 0.4637 0.7847 0.4703 0.205 Uiso 0.32(3) 1 calc PR A 1
H26C H 0.4560 0.8816 0.4728 0.205 Uiso 0.32(3) 1 calc PR A 1
C29 C 0.808(9) 0.845(16) 0.420(7) 0.17(6) Uani 0.32(3) 1 d P A 1
H29A H 0.8132 0.7857 0.4157 0.208 Uiso 0.32(3) 1 calc PR A 1
H29B H 0.7964 0.8734 0.3922 0.208 Uiso 0.32(3) 1 calc PR A 1
C30 C 0.862(7) 0.882(10) 0.455(3) 0.17(4) Uani 0.32(3) 1 d P A 1
H30A H 0.8898 0.8785 0.4453 0.249 Uiso 0.32(3) 1 calc PR A 1
H30B H 0.8744 0.8506 0.4812 0.249 Uiso 0.32(3) 1 calc PR A 1
H30C H 0.8561 0.9391 0.4593 0.249 Uiso 0.32(3) 1 calc PR A 1
C55 C 0.917(8) 0.374(10) 0.346(5) 0.17(5) Uani 0.32(3) 1 d P A 1
H55A H 0.9440 0.3716 0.3765 0.210 Uiso 0.32(3) 1 calc PR A 1
H55B H 0.9366 0.3838 0.3295 0.210 Uiso 0.32(3) 1 calc PR A 1
C56 C 0.877(3) 0.446(4) 0.3380(19) 0.18(3) Uani 0.32(3) 1 d P A 1
H56A H 0.8947 0.4983 0.3382 0.264 Uiso 0.32(3) 1 calc PR A 1
H56B H 0.8665 0.4470 0.3606 0.264 Uiso 0.32(3) 1 calc PR A 1
H56C H 0.8441 0.4394 0.3101 0.264 Uiso 0.32(3) 1 calc PR A 1
C59 C 0.712(3) -0.124(5) 0.270(3) 0.086(15) Uani 0.32(3) 1 d P A 1
H59A H 0.7208 -0.1258 0.2468 0.103 Uiso 0.32(3) 1 calc PR A 1
H59B H 0.6733 -0.1051 0.2583 0.103 Uiso 0.32(3) 1 calc PR A 1
C60 C 0.716(2) -0.212(3) 0.2881(14) 0.098(13) Uani 0.32(3) 1 d P A 1
H60A H 0.6924 -0.2487 0.2649 0.147 Uiso 0.32(3) 1 calc PR A 1
H60B H 0.7044 -0.2113 0.3101 0.147 Uiso 0.32(3) 1 calc PR A 1
H60C H 0.7539 -0.2305 0.3008 0.147 Uiso 0.32(3) 1 calc PR A 1
C25' C 0.523(4) 0.877(6) 0.490(3) 0.18(3) Uani 0.68(3) 1 d P A 2
H25C H 0.5453 0.9233 0.5080 0.211 Uiso 0.68(3) 1 calc PR A 2
H25D H 0.5304 0.8283 0.5083 0.211 Uiso 0.68(3) 1 calc PR A 2
C26' C 0.4623(16) 0.899(3) 0.4687(11) 0.178(13) Uani 0.68(3) 1 d P A 2
H26D H 0.4521 0.9105 0.4909 0.267 Uiso 0.68(3) 1 calc PR A 2
H26E H 0.4405 0.8533 0.4509 0.267 Uiso 0.68(3) 1 calc PR A 2
H26F H 0.4554 0.9483 0.4508 0.267 Uiso 0.68(3) 1 calc PR A 2
C29' C 0.790(4) 0.861(7) 0.406(3) 0.146(19) Uani 0.68(3) 1 d P A 2
H29C H 0.7723 0.9064 0.3852 0.175 Uiso 0.68(3) 1 calc PR A 2
H29D H 0.7828 0.8094 0.3893 0.175 Uiso 0.68(3) 1 calc PR A 2
C30' C 0.851(3) 0.876(5) 0.4297(15) 0.155(16) Uani 0.68(3) 1 d P A 2
H30D H 0.8648 0.8788 0.4093 0.233 Uiso 0.68(3) 1 calc PR A 2
H30E H 0.8688 0.8309 0.4499 0.233 Uiso 0.68(3) 1 calc PR A 2
H30F H 0.8583 0.9280 0.4454 0.233 Uiso 0.68(3) 1 calc PR A 2
C55' C 0.937(3) 0.341(5) 0.361(2) 0.161(18) Uani 0.68(3) 1 d P A 2
H55C H 0.9692 0.3047 0.3742 0.194 Uiso 0.68(3) 1 calc PR A 2
H55D H 0.9316 0.3649 0.3844 0.194 Uiso 0.68(3) 1 calc PR A 2
C56' C 0.9468(15) 0.411(2) 0.3363(9) 0.159(11) Uani 0.68(3) 1 d P A 2
H56D H 0.9790 0.4426 0.3561 0.239 Uiso 0.68(3) 1 calc PR A 2
H56E H 0.9149 0.4472 0.3235 0.239 Uiso 0.68(3) 1 calc PR A 2
H56F H 0.9530 0.3873 0.3137 0.239 Uiso 0.68(3) 1 calc PR A 2
C59' C 0.707(3) -0.112(5) 0.263(2) 0.23(3) Uani 0.68(3) 1 d P A 2
H59C H 0.6806 -0.0727 0.2421 0.271 Uiso 0.68(3) 1 calc PR A 2
H59D H 0.7263 -0.1405 0.2503 0.271 Uiso 0.68(3) 1 calc PR A 2
C60' C 0.677(2) -0.173(3) 0.2765(13) 0.225(18) Uani 0.68(3) 1 d P A 2
H60D H 0.6503 -0.2033 0.2511 0.338 Uiso 0.68(3) 1 calc PR A 2
H60E H 0.6577 -0.1443 0.2894 0.338 Uiso 0.68(3) 1 calc PR A 2
H60F H 0.7030 -0.2121 0.2972 0.338 Uiso 0.68(3) 1 calc PR A 2
Br1 Br 0.61169(5) 0.01317(6) 0.37237(3) 0.0925(4) Uani 1 1 d . . .
Br2 Br 0.65788(4) 0.03375(5) 0.49909(3) 0.0665(3) Uani 1 1 d . . .
Br3 Br 0.44030(4) 0.49264(7) 0.37547(3) 0.0818(3) Uani 1 1 d . . .
Br4 Br 0.34948(4) 0.53244(6) 0.24782(3) 0.0731(3) Uani 1 1 d . . .
C1 C 0.7593(3) 0.0861(5) 0.4511(3) 0.058(2) Uani 1 1 d . . .
H1 H 0.7525 0.0291 0.4520 0.070 Uiso 1 1 calc R . .
C2 C 0.8102(4) 0.1111(5) 0.4562(3) 0.068(2) Uani 1 1 d . . .
H2 H 0.8375 0.0718 0.4607 0.082 Uiso 1 1 calc R . .
C3 C 0.8200(4) 0.1955(6) 0.4545(3) 0.071(2) Uani 1 1 d . . .
H3 H 0.8537 0.2138 0.4571 0.085 Uiso 1 1 calc R . .
C4 C 0.7790(3) 0.2526(5) 0.4488(3) 0.061(2) Uani 1 1 d . . .
H4 H 0.7850 0.3099 0.4481 0.073 Uiso 1 1 calc R . .
C5 C 0.7289(3) 0.2236(4) 0.4442(2) 0.0445(16) Uani 1 1 d . . .
C6 C 0.6816(3) 0.2787(4) 0.4372(2) 0.0465(17) Uani 1 1 d . . .
C7 C 0.6847(3) 0.3658(4) 0.4386(2) 0.0465(17) Uani 1 1 d . . .
H7 H 0.7178 0.3924 0.4446 0.056 Uiso 1 1 calc R . .
C8 C 0.6379(3) 0.4135(4) 0.4310(2) 0.0469(17) Uani 1 1 d . . .
C9 C 0.5900(3) 0.3684(4) 0.4222(2) 0.0531(19) Uani 1 1 d . . .
H9 H 0.5576 0.3974 0.4163 0.064 Uiso 1 1 calc R . .
C10 C 0.5894(3) 0.2813(4) 0.4222(2) 0.0466(17) Uani 1 1 d . . .
C11 C 0.5413(3) 0.2298(5) 0.4143(3) 0.058(2) Uani 1 1 d . . .
C12 C 0.4895(3) 0.2614(6) 0.4052(3) 0.069(2) Uani 1 1 d . . .
H12 H 0.4836 0.3190 0.4037 0.083 Uiso 1 1 calc R . .
C13 C 0.4464(4) 0.2061(7) 0.3983(3) 0.089(3) Uani 1 1 d . . .
H13 H 0.4123 0.2257 0.3943 0.106 Uiso 1 1 calc R . .
C14 C 0.4563(4) 0.1216(7) 0.3976(4) 0.097(3) Uani 1 1 d . . .
H14 H 0.4477 0.0831 0.4108 0.116 Uiso 1 1 d R . .
C15 C 0.5074(4) 0.0951(6) 0.4087(4) 0.094(3) Uani 1 1 d . . .
H15 H 0.5142 0.0376 0.4117 0.112 Uiso 1 1 calc R . .
C16 C 0.6403(3) 0.5062(4) 0.4326(2) 0.0526(19) Uani 1 1 d . . .
C17 C 0.6859(4) 0.5512(4) 0.4395(3) 0.069(2) Uani 1 1 d . . .
H17 H 0.7177 0.5220 0.4441 0.083 Uiso 1 1 calc R . .
C18 C 0.6880(4) 0.6367(5) 0.4400(3) 0.076(3) Uani 1 1 d . . .
H18 H 0.7204 0.6636 0.4442 0.092 Uiso 1 1 calc R . .
C19 C 0.6422(4) 0.6843(5) 0.4342(3) 0.073(3) Uani 1 1 d . . .
C20 C 0.5952(4) 0.6394(5) 0.4280(3) 0.073(3) Uani 1 1 d . . .
H20 H 0.5638 0.6687 0.4243 0.087 Uiso 1 1 calc R . .
C21 C 0.5939(4) 0.5538(5) 0.4272(3) 0.069(2) Uani 1 1 d . . .
H21 H 0.5618 0.5262 0.4231 0.083 Uiso 1 1 calc R . .
N7 N 0.6419(3) 0.7717(4) 0.4338(2) 0.070(2) Uani 1 1 d . . .
C23 C 0.5937(5) 0.8185(5) 0.4263(3) 0.091(3) Uani 1 1 d . . .
H23A H 0.5607 0.7910 0.4038 0.109 Uiso 1 1 calc R . .
H23B H 0.5958 0.8741 0.4158 0.109 Uiso 1 1 calc R . .
C24 C 0.5893(7) 0.8258(7) 0.4661(5) 0.106(4) Uani 1 1 d . A .
C27 C 0.6912(5) 0.8160(5) 0.4476(3) 0.097(4) Uani 1 1 d . . .
H27A H 0.7196 0.7901 0.4742 0.117 Uiso 1 1 calc R . .
H27B H 0.6856 0.8725 0.4550 0.117 Uiso 1 1 calc R . .
C28 C 0.7139(5) 0.8218(6) 0.4149(4) 0.092(3) Uani 1 1 d . A .
C31 C 0.3629(3) 0.3117(7) 0.2887(3) 0.080(3) Uani 1 1 d . . .
H31 H 0.3360 0.3481 0.2882 0.096 Uiso 1 1 calc R . .
C32 C 0.3511(4) 0.2258(7) 0.2823(3) 0.085(3) Uani 1 1 d . . .
H32 H 0.3171 0.2049 0.2779 0.102 Uiso 1 1 calc R . .
C33 C 0.3904(4) 0.1740(6) 0.2826(3) 0.077(3) Uani 1 1 d . . .
H33 H 0.3831 0.1168 0.2777 0.092 Uiso 1 1 calc R . .
C34 C 0.4403(4) 0.2042(5) 0.2898(3) 0.070(2) Uani 1 1 d . . .
H34 H 0.4672 0.1679 0.2903 0.084 Uiso 1 1 calc R . .
C35 C 0.4513(3) 0.2899(5) 0.2965(3) 0.0564(19) Uani 1 1 d . . .
C36 C 0.5036(3) 0.3309(5) 0.3043(2) 0.0501(18) Uani 1 1 d . . .
C37 C 0.5500(3) 0.2882(4) 0.3100(2) 0.0508(18) Uani 1 1 d . . .
H37 H 0.5491 0.2300 0.3082 0.061 Uiso 1 1 calc R . .
C38 C 0.5991(3) 0.3310(4) 0.3185(2) 0.0480(17) Uani 1 1 d . . .
C39 C 0.5964(3) 0.4176(4) 0.3197(2) 0.0478(17) Uani 1 1 d . . .
H39 H 0.6275 0.4493 0.3249 0.057 Uiso 1 1 calc R . .
C40 C 0.5485(3) 0.4577(4) 0.3133(2) 0.0442(16) Uani 1 1 d . . .
C41 C 0.5414(3) 0.5502(4) 0.3138(2) 0.0502(18) Uani 1 1 d . . .
C42 C 0.5821(4) 0.6077(5) 0.3192(3) 0.064(2) Uani 1 1 d . . .
H42 H 0.6165 0.5890 0.3234 0.076 Uiso 1 1 calc R . .
C43 C 0.5718(4) 0.6930(5) 0.3183(3) 0.076(3) Uani 1 1 d . . .
H43 H 0.5987 0.7321 0.3216 0.091 Uiso 1 1 calc R . .
C44 C 0.5212(4) 0.7181(6) 0.3126(3) 0.076(3) Uani 1 1 d . . .
H44 H 0.5129 0.7748 0.3125 0.091 Uiso 1 1 calc R . .
C45 C 0.4824(4) 0.6574(6) 0.3070(3) 0.073(2) Uani 1 1 d . . .
H45 H 0.4477 0.6751 0.3025 0.088 Uiso 1 1 calc R . .
C46 C 0.6495(3) 0.2860(4) 0.3248(2) 0.0497(18) Uani 1 1 d . . .
C47 C 0.6557(3) 0.2000(4) 0.3328(2) 0.0508(18) Uani 1 1 d . . .
H47 H 0.6279 0.1714 0.3355 0.061 Uiso 1 1 calc R . .
C48 C 0.7001(3) 0.1559(5) 0.3368(3) 0.058(2) Uani 1 1 d . . .
H48 H 0.7018 0.0985 0.3422 0.070 Uiso 1 1 calc R . .
C49 C 0.7438(3) 0.1943(5) 0.3330(3) 0.063(2) Uani 1 1 d . . .
C50 C 0.7391(3) 0.2812(5) 0.3275(3) 0.070(2) Uani 1 1 d . . .
H50 H 0.7681 0.3106 0.3269 0.085 Uiso 1 1 calc R . .
C51 C 0.6933(3) 0.3249(5) 0.3229(3) 0.064(2) Uani 1 1 d . . .
H51 H 0.6918 0.3826 0.3184 0.077 Uiso 1 1 calc R . .
N8 N 0.7865(2) 0.1502(4) 0.3331(2) 0.0583(18) Uani 1 1 d . . .
C53 C 0.8208(5) 0.1863(7) 0.3184(4) 0.100(4) Uani 1 1 d . . .
H53A H 0.7990 0.2235 0.2940 0.120 Uiso 1 1 calc R . .
H53B H 0.8366 0.1428 0.3082 0.120 Uiso 1 1 calc R . .
C54 C 0.8644(7) 0.2322(9) 0.3526(7) 0.139(6) Uani 1 1 d . A .
C57 C 0.7895(4) 0.0601(6) 0.3368(3) 0.082(3) Uani 1 1 d . . .
H57A H 0.7831 0.0434 0.3608 0.098 Uiso 1 1 calc R . .
H57B H 0.8268 0.0421 0.3438 0.098 Uiso 1 1 calc R . .
C58 C 0.7476(4) 0.0160(7) 0.2955(4) 0.084(3) Uani 1 1 d . A .
N1 N 0.7192(3) 0.1408(3) 0.44510(19) 0.0504(15) Uani 1 1 d . . .
N2 N 0.6352(2) 0.2380(3) 0.42962(18) 0.0478(14) Uani 1 1 d . . .
N3 N 0.5507(3) 0.1476(4) 0.4161(2) 0.070(2) Uani 1 1 d . . .
N4 N 0.4116(3) 0.3427(4) 0.2956(2) 0.0619(17) Uani 1 1 d . . .
N5 N 0.5034(2) 0.4150(4) 0.30624(19) 0.0469(14) Uani 1 1 d . . .
N6 N 0.4913(3) 0.5752(4) 0.3075(2) 0.0585(17) Uani 1 1 d . . .
O1 O 0.5407(5) 0.8591(7) 0.4565(3) 0.135(4) Uani 1 1 d . . .
O2 O 0.6224(6) 0.8032(5) 0.5028(4) 0.156(4) Uani 1 1 d . . .
O3 O 0.6893(4) 0.7985(5) 0.3788(3) 0.116(3) Uani 1 1 d . . .
O4 O 0.7644(4) 0.8551(5) 0.4345(3) 0.118(3) Uani 1 1 d . . .
O5 O 0.8850(5) 0.2269(13) 0.3934(4) 0.284(11) Uani 1 1 d . . .
O6 O 0.8864(5) 0.2896(8) 0.3318(4) 0.157(4) Uani 1 1 d . . .
O7 O 0.7194(4) 0.0492(6) 0.2612(3) 0.124(3) Uani 1 1 d . . .
O8 O 0.7488(4) -0.0636(6) 0.3039(3) 0.119(3) Uani 1 1 d . . .
Zn1 Zn 0.63546(4) 0.10768(5) 0.43278(3) 0.0543(3) Uani 1 1 d . . .
Zn2 Zn 0.43490(4) 0.47628(6) 0.30469(3) 0.0576(3) Uani 1 1 d . . .
O10 O 0.9674(14) 0.077(4) 0.4918(9) 0.41(5) Uani 0.50 1 d P . .
H10A H 0.9855 0.0242 0.4956 0.622 Uiso 0.50 1 d PR . .
O9 O 0.5000 0.018(3) 0.2500 0.52(3) Uani 1 2 d S . .
H9A H 0.5207 0.0138 0.2381 0.784 Uiso 0.50 1 d PR . .
H9B H 0.4839 -0.0284 0.2481 0.784 Uiso 0.50 1 d PR . .
C61 C 0.986(3) 0.133(3) 0.475(2) 0.37(4) Uani 0.50 1 d P . .
H61A H 0.9833 0.1879 0.4855 0.559 Uiso 0.50 1 calc PR . .
H61B H 0.9634 0.1323 0.4436 0.559 Uiso 0.50 1 calc PR . .
H61C H 1.0238 0.1214 0.4829 0.559 Uiso 0.50 1 calc PR . .
O11 O 0.2968(10) 0.070(3) 0.3729(10) 0.33(2) Uani 0.50 1 d P . .
H11A H 0.2932 0.0796 0.3953 0.502 Uiso 0.50 1 d PR . .
H11B H 0.2774 0.1044 0.3528 0.502 Uiso 0.50 1 d PR . .


_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
C25 C26 1.5(3) . ?
C25 O1 1.5(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 C30 1.5(3) . ?
C29 O4 1.5(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C55 C56 1.52(15) . ?
C55 O6 1.53(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C59 O8 1.48(7) . ?
C59 C60 1.50(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C25' O1 1.48(12) . ?
C25' C26' 1.51(10) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C29' O4 1.47(12) . ?
C29' C30' 1.48(14) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C55' O6 1.50(9) . ?
C55' C56' 1.52(8) . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C59' C60' 1.49(8) . ?
C59' O8 1.53(7) . ?
C59' H59C 0.9700 . ?
C59' H59D 0.9700 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
Br1 Zn1 2.4127(13) . ?
Br2 Zn1 2.3994(12) . ?
Br3 Zn2 2.4180(13) . ?
Br4 Zn2 2.3956(12) . ?
C1 N1 1.335(9) . ?
C1 C2 1.377(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.349(8) . ?
C5 C6 1.486(10) . ?
C6 N2 1.332(8) . ?
C6 C7 1.390(9) . ?
C7 C8 1.401(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(10) . ?
C8 C16 1.479(10) . ?
C9 C10 1.389(10) . ?
C9 H9 0.9300 . ?
C10 N2 1.342(9) . ?
C10 C11 1.463(10) . ?
C11 N3 1.330(10) . ?
C11 C12 1.388(11) . ?
C12 C13 1.398(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.328(13) . ?
C14 H14 0.8633 . ?
C15 N3 1.370(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(11) . ?
C16 C21 1.412(11) . ?
C17 C18 1.362(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(12) . ?
C18 H18 0.9300 . ?
C19 N7 1.393(10) . ?
C19 C20 1.393(13) . ?
C20 C21 1.365(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
N7 C27 1.388(12) . ?
N7 C23 1.424(11) . ?
C23 C24 1.458(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O2 1.215(15) . ?
C24 O1 1.319(16) . ?
C27 C28 1.541(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O3 1.169(13) . ?
C28 O4 1.323(13) . ?
C31 N4 1.329(10) . ?
C31 C32 1.400(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.354(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.352(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(11) . ?
C34 H34 0.9300 . ?
C35 N4 1.365(9) . ?
C35 C36 1.474(10) . ?
C36 N5 1.343(9) . ?
C36 C37 1.368(9) . ?
C37 C38 1.405(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(10) . ?
C38 C46 1.473(9) . ?
C39 C40 1.376(9) . ?
C39 H39 0.9300 . ?
C40 N5 1.325(9) . ?
C40 C41 1.487(10) . ?
C41 N6 1.341(9) . ?
C41 C42 1.382(11) . ?
C42 C43 1.387(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.361(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(12) . ?
C44 H44 0.9300 . ?
C45 N6 1.331(11) . ?
C45 H45 0.9300 . ?
C46 C51 1.380(10) . ?
C46 C47 1.393(10) . ?
C47 C48 1.353(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.403(11) . ?
C48 H48 0.9300 . ?
C49 N8 1.364(9) . ?
C49 C50 1.396(11) . ?
C50 C51 1.376(10) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
N8 C53 1.394(11) . ?
N8 C57 1.441(11) . ?
C53 C54 1.419(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O5 1.26(2) . ?
C54 O6 1.463(16) . ?
C57 C58 1.514(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O7 1.192(12) . ?
C58 O8 1.299(13) . ?
N1 Zn1 2.184(6) . ?
N2 Zn1 2.080(5) . ?
N3 Zn1 2.198(7) . ?
N4 Zn2 2.201(6) . ?
N5 Zn2 2.092(5) . ?
N6 Zn2 2.176(7) . ?
O10 C61 1.30(6) . ?
O10 H10A 0.9600 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8501 . ?

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
C26 C25 O1 110(10) . . ?
C26 C25 H25A 109.7 . . ?
O1 C25 H25A 109.6 . . ?
C26 C25 H25B 109.7 . . ?
O1 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C29 O4 108(10) . . ?
C30 C29 H29A 110.2 . . ?
O4 C29 H29A 110.2 . . ?
C30 C29 H29B 110.1 . . ?
O4 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C56 C55 O6 112(10) . . ?
C56 C55 H55A 109.2 . . ?
O6 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
O6 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 C59 C60 113(5) . . ?
O8 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
O8 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C25' C26' 111(6) . . ?
O1 C25' H25C 109.4 . . ?
C26' C25' H25C 109.4 . . ?
O1 C25' H25D 109.4 . . ?
C26' C25' H25D 109.4 . . ?
H25C C25' H25D 108.0 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O4 C29' C30' 114(7) . . ?
O4 C29' H29C 108.8 . . ?
C30' C29' H29C 108.8 . . ?
O4 C29' H29D 108.8 . . ?
C30' C29' H29D 108.8 . . ?
H29C C29' H29D 107.7 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O6 C55' C56' 112(4) . . ?
O6 C55' H55C 109.2 . . ?
C56' C55' H55C 109.2 . . ?
O6 C55' H55D 109.3 . . ?
C56' C55' H55D 109.2 . . ?
H55C C55' H55D 107.9 . . ?
C55' C56' H56D 109.5 . . ?
C55' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C60' C59' O8 109(5) . . ?
C60' C59' H59C 109.8 . . ?
O8 C59' H59C 109.8 . . ?
C60' C59' H59D 109.8 . . ?
O8 C59' H59D 109.8 . . ?
H59C C59' H59D 108.3 . . ?
C59' C60' H60D 109.5 . . ?
C59' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C59' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
N1 C1 C2 122.3(7) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 118.9(8) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.1(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.4(7) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 124.0(6) . . ?
N2 C6 C7 122.0(7) . . ?
N2 C6 C5 114.6(6) . . ?
C7 C6 C5 123.5(6) . . ?
C6 C7 C8 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 116.0(6) . . ?
C9 C8 C16 123.0(6) . . ?
C7 C8 C16 121.0(6) . . ?
C10 C9 C8 121.7(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N2 C10 C9 120.3(7) . . ?
N2 C10 C11 114.9(6) . . ?
C9 C10 C11 124.7(7) . . ?
N3 C11 C12 121.4(7) . . ?
N3 C11 C10 114.1(7) . . ?
C12 C11 C10 124.6(7) . . ?
C11 C12 C13 119.7(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 117.6(9) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C15 C14 C13 119.7(9) . . ?
C15 C14 H14 97.8 . . ?
C13 C14 H14 125.4 . . ?
C14 C15 N3 123.6(9) . . ?
C14 C15 H15 118.2 . . ?
N3 C15 H15 118.2 . . ?
C17 C16 C21 115.5(7) . . ?
C17 C16 C8 123.8(7) . . ?
C21 C16 C8 120.7(7) . . ?
C16 C17 C18 124.0(8) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C17 C18 C19 120.9(9) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N7 C19 C20 120.7(9) . . ?
N7 C19 C18 123.1(9) . . ?
C20 C19 C18 116.1(7) . . ?
C21 C20 C19 122.0(8) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 121.4(9) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C27 N7 C19 120.3(8) . . ?
C27 N7 C23 117.2(7) . . ?
C19 N7 C23 121.7(8) . . ?
N7 C23 C24 111.0(10) . . ?
N7 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N7 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O2 C24 O1 122.3(14) . . ?
O2 C24 C23 128.5(15) . . ?
O1 C24 C23 109.2(13) . . ?
N7 C27 C28 116.5(9) . . ?
N7 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
N7 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
O3 C28 O4 126.8(13) . . ?
O3 C28 C27 123.5(12) . . ?
O4 C28 C27 109.6(12) . . ?
N4 C31 C32 121.9(9) . . ?
N4 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 118.3(9) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 120.8(9) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.8(8) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N4 C35 C34 119.7(7) . . ?
N4 C35 C36 115.1(7) . . ?
C34 C35 C36 125.2(7) . . ?
N5 C36 C37 121.0(7) . . ?
N5 C36 C35 115.1(6) . . ?
C37 C36 C35 123.9(7) . . ?
C36 C37 C38 121.1(7) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 115.5(6) . . ?
C39 C38 C46 122.8(6) . . ?
C37 C38 C46 121.8(6) . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
N5 C40 C39 121.3(6) . . ?
N5 C40 C41 113.3(6) . . ?
C39 C40 C41 125.3(6) . . ?
N6 C41 C42 121.2(7) . . ?
N6 C41 C40 115.0(6) . . ?
C42 C41 C40 123.8(7) . . ?
C41 C42 C43 120.3(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 118.3(9) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C43 C44 C45 118.3(8) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
N6 C45 C44 124.5(8) . . ?
N6 C45 H45 117.8 . . ?
C44 C45 H45 117.8 . . ?
C51 C46 C47 115.3(6) . . ?
C51 C46 C38 123.1(6) . . ?
C47 C46 C38 121.7(7) . . ?
C48 C47 C46 123.3(7) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C47 C48 C49 121.8(7) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
N8 C49 C50 122.2(7) . . ?
N8 C49 C48 122.9(7) . . ?
C50 C49 C48 114.9(7) . . ?
C51 C50 C49 122.4(7) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C46 122.1(7) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
C49 N8 C53 121.1(7) . . ?
C49 N8 C57 121.7(7) . . ?
C53 N8 C57 115.2(7) . . ?
N8 C53 C54 110.2(10) . . ?
N8 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N8 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
O5 C54 C53 130.9(14) . . ?
O5 C54 O6 122.5(16) . . ?
C53 C54 O6 106.6(15) . . ?
N8 C57 C58 113.1(8) . . ?
N8 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
N8 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
O7 C58 O8 126.4(12) . . ?
O7 C58 C57 125.3(11) . . ?
O8 C58 C57 108.3(10) . . ?
C1 N1 C5 119.1(7) . . ?
C1 N1 Zn1 125.2(5) . . ?
C5 N1 Zn1 115.6(5) . . ?
C6 N2 C10 119.9(6) . . ?
C6 N2 Zn1 119.9(5) . . ?
C10 N2 Zn1 120.1(4) . . ?
C11 N3 C15 117.6(8) . . ?
C11 N3 Zn1 116.9(5) . . ?
C15 N3 Zn1 125.4(6) . . ?
C31 N4 C35 119.5(7) . . ?
C31 N4 Zn2 125.6(6) . . ?
C35 N4 Zn2 114.9(5) . . ?
C40 N5 C36 119.8(6) . . ?
C40 N5 Zn2 120.5(4) . . ?
C36 N5 Zn2 119.4(5) . . ?
C45 N6 C41 117.4(7) . . ?
C45 N6 Zn2 126.3(6) . . ?
C41 N6 Zn2 116.0(5) . . ?
C24 O1 C25' 123(3) . . ?
C24 O1 C25 103(7) . . ?
C25' O1 C25 23(7) . . ?
C28 O4 C29' 113(5) . . ?
C28 O4 C29 125(9) . . ?
C29' O4 C29 22(8) . . ?
C54 O6 C55' 118(3) . . ?
C54 O6 C55 133(7) . . ?
C55' O6 C55 29(5) . . ?
C58 O8 C59 122(3) . . ?
C58 O8 C59' 111(3) . . ?
C59 O8 C59' 11(6) . . ?
N2 Zn1 N1 75.2(2) . . ?
N2 Zn1 N3 73.8(2) . . ?
N1 Zn1 N3 149.0(2) . . ?
N2 Zn1 Br2 122.31(16) . . ?
N1 Zn1 Br2 99.92(15) . . ?
N3 Zn1 Br2 98.28(19) . . ?
N2 Zn1 Br1 125.77(16) . . ?
N1 Zn1 Br1 97.97(15) . . ?
N3 Zn1 Br1 98.27(19) . . ?
Br2 Zn1 Br1 111.90(4) . . ?
N5 Zn2 N6 74.3(2) . . ?
N5 Zn2 N4 75.3(2) . . ?
N6 Zn2 N4 149.1(2) . . ?
N5 Zn2 Br4 134.50(17) . . ?
N6 Zn2 Br4 98.88(16) . . ?
N4 Zn2 Br4 98.17(17) . . ?
N5 Zn2 Br3 114.28(17) . . ?
N6 Zn2 Br3 100.54(17) . . ?
N4 Zn2 Br3 97.01(18) . . ?
Br4 Zn2 Br3 111.21(4) . . ?
C61 O10 H10A 112.6 . . ?
H9A O9 H9B 109.5 . . ?
O10 C61 H61A 109.5 . . ?
O10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H11A O11 H11B 109.4 . . ?

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
N1 C1 C2 C3 -0.7(13) . . . . ?
C1 C2 C3 C4 1.6(13) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C3 C4 C5 N1 -0.1(12) . . . . ?
C3 C4 C5 C6 -178.9(7) . . . . ?
N1 C5 C6 N2 -4.7(9) . . . . ?
C4 C5 C6 N2 174.2(7) . . . . ?
N1 C5 C6 C7 174.8(6) . . . . ?
C4 C5 C6 C7 -6.3(11) . . . . ?
N2 C6 C7 C8 -1.4(11) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C6 C7 C8 C16 179.6(6) . . . . ?
C7 C8 C9 C10 1.6(10) . . . . ?
C16 C8 C9 C10 -178.1(7) . . . . ?
C8 C9 C10 N2 -1.6(11) . . . . ?
C8 C9 C10 C11 178.4(7) . . . . ?
N2 C10 C11 N3 0.4(10) . . . . ?
C9 C10 C11 N3 -179.6(7) . . . . ?
N2 C10 C11 C12 -178.8(7) . . . . ?
C9 C10 C11 C12 1.2(13) . . . . ?
N3 C11 C12 C13 0.9(13) . . . . ?
C10 C11 C12 C13 -179.9(8) . . . . ?
C11 C12 C13 C14 -4.9(15) . . . . ?
C12 C13 C14 C15 8.4(18) . . . . ?
C13 C14 C15 N3 -8.1(19) . . . . ?
C9 C8 C16 C17 -177.3(8) . . . . ?
C7 C8 C16 C17 3.0(11) . . . . ?
C9 C8 C16 C21 3.0(11) . . . . ?
C7 C8 C16 C21 -176.7(7) . . . . ?
C21 C16 C17 C18 -1.9(13) . . . . ?
C8 C16 C17 C18 178.4(8) . . . . ?
C16 C17 C18 C19 1.3(15) . . . . ?
C17 C18 C19 N7 -179.1(8) . . . . ?
C17 C18 C19 C20 0.0(14) . . . . ?
N7 C19 C20 C21 178.6(8) . . . . ?
C18 C19 C20 C21 -0.6(14) . . . . ?
C19 C20 C21 C16 -0.1(14) . . . . ?
C17 C16 C21 C20 1.3(12) . . . . ?
C8 C16 C21 C20 -179.0(8) . . . . ?
C20 C19 N7 C27 168.5(9) . . . . ?
C18 C19 N7 C27 -12.4(13) . . . . ?
C20 C19 N7 C23 -1.5(13) . . . . ?
C18 C19 N7 C23 177.6(8) . . . . ?
C27 N7 C23 C24 -88.6(10) . . . . ?
C19 N7 C23 C24 81.7(11) . . . . ?
N7 C23 C24 O2 5.8(17) . . . . ?
N7 C23 C24 O1 -171.4(9) . . . . ?
C19 N7 C27 C28 77.9(10) . . . . ?
C23 N7 C27 C28 -111.6(9) . . . . ?
N7 C27 C28 O3 7.7(14) . . . . ?
N7 C27 C28 O4 -171.3(8) . . . . ?
N4 C31 C32 C33 -0.9(15) . . . . ?
C31 C32 C33 C34 1.3(16) . . . . ?
C32 C33 C34 C35 -0.8(15) . . . . ?
C33 C34 C35 N4 -0.2(13) . . . . ?
C33 C34 C35 C36 -179.4(8) . . . . ?
N4 C35 C36 N5 -4.6(10) . . . . ?
C34 C35 C36 N5 174.6(8) . . . . ?
N4 C35 C36 C37 174.2(7) . . . . ?
C34 C35 C36 C37 -6.6(13) . . . . ?
N5 C36 C37 C38 0.6(11) . . . . ?
C35 C36 C37 C38 -178.2(7) . . . . ?
C36 C37 C38 C39 -1.2(10) . . . . ?
C36 C37 C38 C46 179.9(7) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C46 C38 C39 C40 179.5(7) . . . . ?
C38 C39 C40 N5 0.7(11) . . . . ?
C38 C39 C40 C41 -179.8(7) . . . . ?
N5 C40 C41 N6 0.5(9) . . . . ?
C39 C40 C41 N6 -179.0(7) . . . . ?
N5 C40 C41 C42 -177.8(7) . . . . ?
C39 C40 C41 C42 2.7(12) . . . . ?
N6 C41 C42 C43 0.4(12) . . . . ?
C40 C41 C42 C43 178.6(7) . . . . ?
C41 C42 C43 C44 0.7(13) . . . . ?
C42 C43 C44 C45 -1.4(14) . . . . ?
C43 C44 C45 N6 1.2(15) . . . . ?
C39 C38 C46 C51 -14.6(12) . . . . ?
C37 C38 C46 C51 164.2(8) . . . . ?
C39 C38 C46 C47 166.1(7) . . . . ?
C37 C38 C46 C47 -15.1(11) . . . . ?
C51 C46 C47 C48 -2.4(12) . . . . ?
C38 C46 C47 C48 176.9(7) . . . . ?
C46 C47 C48 C49 -0.2(13) . . . . ?
C47 C48 C49 N8 -174.1(8) . . . . ?
C47 C48 C49 C50 3.5(12) . . . . ?
N8 C49 C50 C51 173.2(8) . . . . ?
C48 C49 C50 C51 -4.4(14) . . . . ?
C49 C50 C51 C46 2.0(15) . . . . ?
C47 C46 C51 C50 1.5(12) . . . . ?
C38 C46 C51 C50 -177.8(8) . . . . ?
C50 C49 N8 C53 -14.1(14) . . . . ?
C48 C49 N8 C53 163.4(9) . . . . ?
C50 C49 N8 C57 -177.0(9) . . . . ?
C48 C49 N8 C57 0.4(13) . . . . ?
C49 N8 C53 C54 85.1(13) . . . . ?
C57 N8 C53 C54 -110.9(11) . . . . ?
N8 C53 C54 O5 22(2) . . . . ?
N8 C53 C54 O6 -161.4(9) . . . . ?
C49 N8 C57 C58 73.3(11) . . . . ?
C53 N8 C57 C58 -90.6(10) . . . . ?
N8 C57 C58 O7 9.3(14) . . . . ?
N8 C57 C58 O8 -172.1(8) . . . . ?
C2 C1 N1 C5 -0.5(12) . . . . ?
C2 C1 N1 Zn1 176.0(6) . . . . ?
C4 C5 N1 C1 0.9(11) . . . . ?
C6 C5 N1 C1 179.8(6) . . . . ?
C4 C5 N1 Zn1 -176.0(5) . . . . ?
C6 C5 N1 Zn1 3.0(8) . . . . ?
C7 C6 N2 C10 1.4(10) . . . . ?
C5 C6 N2 C10 -179.0(6) . . . . ?
C7 C6 N2 Zn1 -175.2(5) . . . . ?
C5 C6 N2 Zn1 4.3(8) . . . . ?
C9 C10 N2 C6 0.1(10) . . . . ?
C11 C10 N2 C6 -179.9(6) . . . . ?
C9 C10 N2 Zn1 176.7(5) . . . . ?
C11 C10 N2 Zn1 -3.3(8) . . . . ?
C12 C11 N3 C15 -0.1(13) . . . . ?
C10 C11 N3 C15 -179.4(8) . . . . ?
C12 C11 N3 Zn1 -178.3(6) . . . . ?
C10 C11 N3 Zn1 2.4(9) . . . . ?
C14 C15 N3 C11 3.8(16) . . . . ?
C14 C15 N3 Zn1 -178.2(9) . . . . ?
C32 C31 N4 C35 -0.1(14) . . . . ?
C32 C31 N4 Zn2 178.5(7) . . . . ?
C34 C35 N4 C31 0.6(12) . . . . ?
C36 C35 N4 C31 179.9(7) . . . . ?
C34 C35 N4 Zn2 -178.1(6) . . . . ?
C36 C35 N4 Zn2 1.2(9) . . . . ?
C39 C40 N5 C36 -1.4(10) . . . . ?
C41 C40 N5 C36 179.0(6) . . . . ?
C39 C40 N5 Zn2 172.1(5) . . . . ?
C41 C40 N5 Zn2 -7.5(8) . . . . ?
C37 C36 N5 C40 0.8(11) . . . . ?
C35 C36 N5 C40 179.7(6) . . . . ?
C37 C36 N5 Zn2 -172.8(5) . . . . ?
C35 C36 N5 Zn2 6.1(8) . . . . ?
C44 C45 N6 C41 -0.2(13) . . . . ?
C44 C45 N6 Zn2 174.1(7) . . . . ?
C42 C41 N6 C45 -0.6(11) . . . . ?
C40 C41 N6 C45 -179.0(7) . . . . ?
C42 C41 N6 Zn2 -175.5(6) . . . . ?
C40 C41 N6 Zn2 6.1(8) . . . . ?
O2 C24 O1 C25' 4(6) . . . . ?
C23 C24 O1 C25' -178(5) . . . . ?
O2 C24 O1 C25 -8(7) . . . . ?
C23 C24 O1 C25 170(7) . . . . ?
C26' C25' O1 C24 -169(4) . . . . ?
C26' C25' O1 C25 -138(37) . . . . ?
C26 C25 O1 C24 -147(8) . . . . ?
C26 C25 O1 C25' 60(28) . . . . ?
O3 C28 O4 C29' 0(4) . . . . ?
C27 C28 O4 C29' 179(4) . . . . ?
O3 C28 O4 C29 -21(10) . . . . ?
C27 C28 O4 C29 158(10) . . . . ?
C30' C29' O4 C28 -164(5) . . . . ?
C30' C29' O4 C29 -36(35) . . . . ?
C30 C29 O4 C28 -172(9) . . . . ?
C30 C29 O4 C29' 126(49) . . . . ?
O5 C54 O6 C55' 2(4) . . . . ?
C53 C54 O6 C55' -175(4) . . . . ?
O5 C54 O6 C55 -28(8) . . . . ?
C53 C54 O6 C55 155(8) . . . . ?
C56' C55' O6 C54 -167(3) . . . . ?
C56' C55' O6 C55 -37(17) . . . . ?
C56 C55 O6 C54 -79(10) . . . . ?
C56 C55 O6 C55' -148(28) . . . . ?
O7 C58 O8 C59 -3(4) . . . . ?
C57 C58 O8 C59 179(3) . . . . ?
O7 C58 O8 C59' -2(3) . . . . ?
C57 C58 O8 C59' 180(3) . . . . ?
C60 C59 O8 C58 -174(3) . . . . ?
C60 C59 O8 C59' -179(100) . . . . ?
C60' C59' O8 C58 -136(5) . . . . ?
C60' C59' O8 C59 39(24) . . . . ?
C6 N2 Zn1 N1 -2.1(5) . . . . ?
C10 N2 Zn1 N1 -178.8(6) . . . . ?
C6 N2 Zn1 N3 -180.0(6) . . . . ?
C10 N2 Zn1 N3 3.4(5) . . . . ?
C6 N2 Zn1 Br2 90.4(5) . . . . ?
C10 N2 Zn1 Br2 -86.2(5) . . . . ?
C6 N2 Zn1 Br1 -91.4(5) . . . . ?
C10 N2 Zn1 Br1 92.0(5) . . . . ?
C1 N1 Zn1 N2 -177.3(6) . . . . ?
C5 N1 Zn1 N2 -0.7(5) . . . . ?
C1 N1 Zn1 N3 -173.3(6) . . . . ?
C5 N1 Zn1 N3 3.4(8) . . . . ?
C1 N1 Zn1 Br2 61.7(6) . . . . ?
C5 N1 Zn1 Br2 -121.7(5) . . . . ?
C1 N1 Zn1 Br1 -52.3(6) . . . . ?
C5 N1 Zn1 Br1 124.3(5) . . . . ?
C11 N3 Zn1 N2 -3.1(6) . . . . ?
C15 N3 Zn1 N2 178.9(9) . . . . ?
C11 N3 Zn1 N1 -7.1(9) . . . . ?
C15 N3 Zn1 N1 174.8(7) . . . . ?
C11 N3 Zn1 Br2 118.3(6) . . . . ?
C15 N3 Zn1 Br2 -59.8(8) . . . . ?
C11 N3 Zn1 Br1 -128.0(6) . . . . ?
C15 N3 Zn1 Br1 53.9(8) . . . . ?
C40 N5 Zn2 N6 8.2(5) . . . . ?
C36 N5 Zn2 N6 -178.3(6) . . . . ?
C40 N5 Zn2 N4 -177.7(6) . . . . ?
C36 N5 Zn2 N4 -4.2(5) . . . . ?
C40 N5 Zn2 Br4 95.3(5) . . . . ?
C36 N5 Zn2 Br4 -91.2(6) . . . . ?
C40 N5 Zn2 Br3 -86.5(5) . . . . ?
C36 N5 Zn2 Br3 87.0(5) . . . . ?
C45 N6 Zn2 N5 178.2(7) . . . . ?
C41 N6 Zn2 N5 -7.4(5) . . . . ?
C45 N6 Zn2 N4 167.1(6) . . . . ?
C41 N6 Zn2 N4 -18.5(8) . . . . ?
C45 N6 Zn2 Br4 44.4(7) . . . . ?
C41 N6 Zn2 Br4 -141.3(5) . . . . ?
C45 N6 Zn2 Br3 -69.3(7) . . . . ?
C41 N6 Zn2 Br3 105.0(5) . . . . ?
C31 N4 Zn2 N5 -177.2(8) . . . . ?
C35 N4 Zn2 N5 1.4(5) . . . . ?
C31 N4 Zn2 N6 -166.2(7) . . . . ?
C35 N4 Zn2 N6 12.4(9) . . . . ?
C31 N4 Zn2 Br4 -43.3(7) . . . . ?
C35 N4 Zn2 Br4 135.4(5) . . . . ?
C31 N4 Zn2 Br3 69.4(7) . . . . ?
C35 N4 Zn2 Br3 -111.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1469178'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 N4 O4'
_chemical_formula_weight         496.55

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Aba2 '

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

_cell_length_a                   11.3361(13)
_cell_length_b                   48.595(6)
_cell_length_c                   9.4566(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5209.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4659
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.44

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18020
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4351
_reflns_number_gt                3437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1113P)²+0.8997P] 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   2(2)
_refine_ls_number_reflns         4351
_refine_ls_number_parameters     336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
C1 C 0.9832(3) 0.23236(8) 0.0701(5) 0.0819(12) Uani 1 1 d . . .
H1 H 1.0636 0.2352 0.0838 0.098 Uiso 1 1 calc R . .
C2 C 0.9286(3) 0.24754(7) -0.0322(5) 0.0701(9) Uani 1 1 d . . .
H2 H 0.9702 0.2603 -0.0861 0.084 Uiso 1 1 calc R . .
C3 C 0.8106(3) 0.24339(7) -0.0526(4) 0.0699(9) Uani 1 1 d . . .
H3 H 0.7701 0.2534 -0.1210 0.084 Uiso 1 1 calc R . .
C4 C 0.7526(3) 0.22433(6) 0.0290(4) 0.0587(8) Uani 1 1 d . . .
H4 H 0.6723 0.2212 0.0165 0.070 Uiso 1 1 calc R . .
C5 C 0.8151(2) 0.20979(5) 0.1304(4) 0.0508(7) Uani 1 1 d . . .
C6 C 0.7551(2) 0.18908(5) 0.2204(4) 0.0497(6) Uani 1 1 d . . .
C7 C 0.8195(2) 0.16968(6) 0.2962(4) 0.0509(7) Uani 1 1 d . . .
H7 H 0.9012 0.1691 0.2880 0.061 Uiso 1 1 calc R . .
C8 C 0.7622(2) 0.15127(5) 0.3835(3) 0.0496(7) Uani 1 1 d . . .
C9 C 0.6393(3) 0.15302(6) 0.3906(4) 0.0528(7) Uani 1 1 d . . .
H9 H 0.5969 0.1413 0.4495 0.063 Uiso 1 1 calc R . .
C10 C 0.5814(2) 0.17243(6) 0.3089(4) 0.0516(7) Uani 1 1 d . . .
C11 C 0.4493(2) 0.17422(6) 0.3092(4) 0.0557(7) Uani 1 1 d . . .
C12 C 0.3924(3) 0.19290(7) 0.2271(5) 0.0735(10) Uani 1 1 d . . .
H12 H 0.4354 0.2053 0.1730 0.088 Uiso 1 1 calc R . .
C13 C 0.2704(3) 0.19351(9) 0.2239(6) 0.0898(12) Uani 1 1 d . . .
H13 H 0.2304 0.2060 0.1667 0.108 Uiso 1 1 calc R . .
C14 C 0.2104(3) 0.17534(9) 0.3067(6) 0.0911(13) Uani 1 1 d . . .
H14 H 0.1284 0.1752 0.3089 0.109 Uiso 1 1 calc R . .
N3 N 0.3918(2) 0.15622(7) 0.3907(4) 0.0755(9) Uani 1 1 d . . .
C16 C 0.8281(2) 0.13061(6) 0.4674(3) 0.0511(7) Uani 1 1 d . . .
C17 C 0.9418(2) 0.13596(6) 0.5160(4) 0.0516(7) Uani 1 1 d . . .
H17 H 0.9770 0.1527 0.4944 0.062 Uiso 1 1 calc R . .
C18 C 1.0039(3) 0.11694(6) 0.5956(4) 0.0540(7) Uani 1 1 d . . .
H18 H 1.0796 0.1211 0.6266 0.065 Uiso 1 1 calc R . .
C19 C 0.9545(3) 0.09173(6) 0.6298(4) 0.0535(7) Uani 1 1 d . . .
C20 C 0.8407(3) 0.08620(6) 0.5817(4) 0.0607(8) Uani 1 1 d . . .
H20 H 0.8054 0.0695 0.6047 0.073 Uiso 1 1 calc R . .
C21 C 0.7798(3) 0.10480(6) 0.5015(4) 0.0577(8) Uani 1 1 d . . .
H21 H 0.7049 0.1003 0.4687 0.069 Uiso 1 1 calc R . .
C22 C 0.9823(3) 0.04401(6) 0.7136(5) 0.0651(8) Uani 1 1 d . . .
H22A H 1.0528 0.0327 0.7173 0.078 Uiso 1 1 calc R . .
H22B H 0.9412 0.0397 0.6264 0.078 Uiso 1 1 calc R . .
C23 C 0.9044(3) 0.03673(7) 0.8364(5) 0.0731(10) Uani 1 1 d . . .
C24 C 0.7852(7) 0.00137(13) 0.9402(9) 0.146(3) Uani 1 1 d . . .
H24A H 0.8197 -0.0157 0.9740 0.175 Uiso 1 1 calc R . .
H24B H 0.7810 0.0144 1.0176 0.175 Uiso 1 1 calc R . .
C25 C 0.6667(9) -0.0034(2) 0.8764(13) 0.200(4) Uani 1 1 d . . .
H25A H 0.6312 0.0139 0.8532 0.300 Uiso 1 1 calc R . .
H25B H 0.6176 -0.0130 0.9427 0.300 Uiso 1 1 calc R . .
H25C H 0.6750 -0.0142 0.7921 0.300 Uiso 1 1 calc R . .
C26 C 1.1202(3) 0.08071(7) 0.7869(4) 0.0664(9) Uani 1 1 d . . .
H26A H 1.1252 0.0696 0.8720 0.080 Uiso 1 1 calc R . .
H26B H 1.1123 0.0998 0.8157 0.080 Uiso 1 1 calc R . .
C27 C 1.2341(3) 0.07756(8) 0.7048(5) 0.0769(10) Uani 1 1 d . . .
C28 C 1.4404(6) 0.0960(2) 0.6937(10) 0.163(3) Uani 1 1 d . . .
H28A H 1.4360 0.0959 0.5913 0.196 Uiso 1 1 calc R . .
H28B H 1.4812 0.1123 0.7263 0.196 Uiso 1 1 calc R . .
C29 C 1.4919(9) 0.0702(2) 0.7516(12) 0.197(4) Uani 1 1 d . . .
H29A H 1.4824 0.0700 0.8525 0.295 Uiso 1 1 calc R . .
H29B H 1.5743 0.0694 0.7287 0.295 Uiso 1 1 calc R . .
H29C H 1.4523 0.0547 0.7111 0.295 Uiso 1 1 calc R . .
N1 N 0.9294(2) 0.21376(6) 0.1520(4) 0.0712(8) Uani 1 1 d . . .
N2 N 0.6371(2) 0.19032(5) 0.2249(3) 0.0508(6) Uani 1 1 d . . .
C15 C 0.2735(3) 0.15750(9) 0.3854(6) 0.0910(13) Uani 1 1 d . . .
H15 H 0.2316 0.1450 0.4407 0.109 Uiso 1 1 calc R . .
N4 N 1.0169(2) 0.07295(6) 0.7112(4) 0.0714(8) Uani 1 1 d . . .
O1 O 0.8879(3) 0.05024(7) 0.9388(4) 0.1159(12) Uani 1 1 d . . .
O2 O 1.2475(3) 0.06393(7) 0.6018(4) 0.1056(10) Uani 1 1 d . . .
O3 O 1.3184(3) 0.09226(9) 0.7644(4) 0.1260(14) Uani 1 1 d . . .
O4 O 0.8545(4) 0.01303(6) 0.8159(5) 0.1261(14) 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
C1 N1 1.338(5) . ?
C1 C2 1.365(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.325(4) . ?
C5 C6 1.484(4) . ?
C6 N2 1.339(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(4) . ?
C8 C16 1.482(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.336(4) . ?
C10 C11 1.500(4) . ?
C11 N3 1.335(4) . ?
C11 C12 1.358(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(6) . ?
C14 H14 0.9300 . ?
N3 C15 1.344(5) . ?
C16 C17 1.394(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.388(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.367(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N4 1.460(4) . ?
C22 C23 1.501(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O1 1.185(5) . ?
C23 O4 1.297(5) . ?
C24 C25 1.491(12) . ?
C24 O4 1.523(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N4 1.423(4) . ?
C26 C27 1.515(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O2 1.188(5) . ?
C27 O3 1.319(5) . ?
C28 C29 1.486(12) . ?
C28 O3 1.546(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15 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
N1 C1 C2 124.6(3) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 117.3(3) . . ?
C4 C5 C6 120.5(3) . . ?
N2 C6 C7 122.6(3) . . ?
N2 C6 C5 116.5(3) . . ?
C7 C6 C5 121.0(3) . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 117.3(3) . . ?
C7 C8 C16 121.5(2) . . ?
C9 C8 C16 121.2(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 123.4(2) . . ?
N2 C10 C11 115.8(3) . . ?
C9 C10 C11 120.8(3) . . ?
N3 C11 C12 122.4(3) . . ?
N3 C11 C10 116.7(3) . . ?
C12 C11 C10 120.8(3) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C11 N3 C15 115.8(3) . . ?
C17 C16 C21 116.8(3) . . ?
C17 C16 C8 121.1(2) . . ?
C21 C16 C8 122.1(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 N4 120.3(3) . . ?
C18 C19 C20 117.9(3) . . ?
N4 C19 C20 121.7(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N4 C22 C23 113.4(3) . . ?
N4 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N4 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
O1 C23 O4 123.0(4) . . ?
O1 C23 C22 126.5(3) . . ?
O4 C23 C22 110.5(4) . . ?
C25 C24 O4 102.1(8) . . ?
C25 C24 H24A 111.3 . . ?
O4 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
O4 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 114.7(3) . . ?
N4 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
N4 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O2 C27 O3 124.1(4) . . ?
O2 C27 C26 125.8(4) . . ?
O3 C27 C26 110.1(4) . . ?
C29 C28 O3 95.4(8) . . ?
C29 C28 H28A 112.7 . . ?
O3 C28 H28A 112.7 . . ?
C29 C28 H28B 112.7 . . ?
O3 C28 H28B 112.7 . . ?
H28A C28 H28B 110.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 N1 C1 117.0(3) . . ?
C10 N2 C6 117.5(3) . . ?
N3 C15 C14 125.4(4) . . ?
N3 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C19 N4 C26 121.6(3) . . ?
C19 N4 C22 120.3(3) . . ?
C26 N4 C22 117.9(3) . . ?
C27 O3 C28 121.8(4) . . ?
C23 O4 C24 116.1(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_a01
_database_code_depnum_ccdc_archive 'CCDC 1469179'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl2 I2 N4 O4 Zn'
_chemical_formula_weight         900.65

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2/n  '

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

_cell_length_a                   12.1743(7)
_cell_length_b                   16.1294(9)
_cell_length_c                   17.5665(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8450(10)
_cell_angle_gamma                90.00
_cell_volume                     3318.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6193
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      25.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_T_max  0.7297
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24190
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6193
_reflns_number_gt                5151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0911P)²+8.2147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6193
_refine_ls_number_parameters     403
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.108
_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 0.80484(3) 0.02127(2) 0.64105(2) 0.03496(15) Uani 1 1 d . . .
I2 I 0.30627(3) 0.50724(2) 0.641889(18) 0.03161(15) Uani 1 1 d . . .
Zn1 Zn 0.7500 0.10658(5) 0.7500 0.0222(2) Uani 1 2 d S . .
Zn2 Zn 0.2500 0.42161(5) 0.7500 0.02116(19) Uani 1 2 d S . .
N1 N 0.7500 0.2354(3) 0.7500 0.0202(11) Uani 1 2 d S . .
N2 N 0.7500 0.7619(3) 0.7500 0.0245(12) Uani 1 2 d S . .
N3 N 0.5766(3) 0.1426(3) 0.6811(2) 0.0247(8) Uani 1 1 d . . .
N4 N 0.0783(3) 0.3862(2) 0.6783(2) 0.0248(8) Uani 1 1 d . . .
N5 N 0.2500 -0.2321(4) 0.7500 0.0262(13) Uani 1 2 d S . .
N6 N 0.2500 0.2935(3) 0.7500 0.0182(10) Uani 1 2 d S . .
O1 O 0.6265(3) 0.7980(3) 0.5939(2) 0.0439(10) Uani 1 1 d . . .
O2 O 0.4897(3) 0.8589(3) 0.6372(2) 0.0397(9) Uani 1 1 d . . .
O3 O 0.1249(4) -0.2639(3) 0.5928(2) 0.0508(11) Uani 1 1 d . . .
O4 O -0.0160(3) -0.3196(3) 0.6351(2) 0.0386(9) Uani 1 1 d . . .
C1 C 0.3557(7) 0.8046(5) 0.5236(4) 0.074(2) Uani 1 1 d D . .
H1A H 0.3116 0.8168 0.4706 0.111 Uiso 1 1 calc R . .
H1B H 0.3053 0.7911 0.5553 0.111 Uiso 1 1 calc R . .
H1C H 0.4051 0.7583 0.5229 0.111 Uiso 1 1 calc R . .
C2 C 0.4229(5) 0.8753(4) 0.5564(3) 0.0455(15) Uani 1 1 d D . .
H2A H 0.3732 0.9225 0.5558 0.055 Uiso 1 1 calc R . .
H2B H 0.4737 0.8891 0.5243 0.055 Uiso 1 1 calc R . .
C3 C 0.6455(4) 0.8082(3) 0.7339(3) 0.0226(9) Uani 1 1 d . . .
H3A H 0.6612 0.8624 0.7585 0.027 Uiso 1 1 calc R . .
H3B H 0.5929 0.7799 0.7578 0.027 Uiso 1 1 calc R . .
C4 C 0.7500 0.4086(4) 0.7500 0.0193(12) Uani 1 2 d S . .
C5 C 0.4938(4) 0.0891(3) 0.6447(3) 0.0304(11) Uani 1 1 d . . .
H5A H 0.5082 0.0325 0.6506 0.037 Uiso 1 1 calc R . .
C6 C 0.4514(4) 0.2547(3) 0.6289(3) 0.0247(10) Uani 1 1 d . . .
H6A H 0.4380 0.3115 0.6246 0.030 Uiso 1 1 calc R . .
C7 C 0.3672(4) 0.1991(3) 0.5916(3) 0.0279(10) Uani 1 1 d . . .
H7A H 0.2966 0.2182 0.5616 0.034 Uiso 1 1 calc R . .
C8 C 0.6478(4) 0.6310(3) 0.7253(3) 0.0218(9) Uani 1 1 d . . .
H8A H 0.5787 0.6591 0.7082 0.026 Uiso 1 1 calc R . .
C9 C 0.5889(4) 0.8194(3) 0.6465(3) 0.0268(10) Uani 1 1 d . . .
C10 C 0.7500 0.6764(4) 0.7500 0.0189(12) Uani 1 2 d S . .
C11 C 0.6516(4) 0.3632(3) 0.7128(3) 0.0211(9) Uani 1 1 d . . .
H11A H 0.5843 0.3908 0.6880 0.025 Uiso 1 1 calc R . .
C12 C 0.7500 0.4996(4) 0.7500 0.0200(13) Uani 1 2 d S . .
C30 C 0.2500 0.0289(4) 0.7500 0.0212(13) Uani 1 2 d S . .
C31 C 0.1567(4) 0.2510(3) 0.7101(2) 0.0206(9) Uani 1 1 d . . .
C32 C 0.1539(4) 0.1658(3) 0.7096(3) 0.0217(9) Uani 1 1 d . . .
H32A H 0.0877 0.1384 0.6822 0.026 Uiso 1 1 calc R . .
C1A C 1.0423(19) -0.0344(16) 0.5267(13) 0.095(6) Uani 0.50 1 d PU . .
C2A C 0.541(3) 0.507(3) 0.518(2) 0.157(6) Uani 0.50 1 d PU . .
C13 C 0.5567(4) 0.2241(3) 0.6728(2) 0.0196(9) Uani 1 1 d . . .
C14 C 0.6547(4) 0.2777(3) 0.7131(2) 0.0186(9) Uani 1 1 d . . .
C15 C 0.3890(4) 0.1152(3) 0.5992(3) 0.0314(11) Uani 1 1 d . . .
H15A H 0.3338 0.0770 0.5740 0.038 Uiso 1 1 calc R . .
C16 C 0.6484(4) 0.5459(3) 0.7259(3) 0.0223(9) Uani 1 1 d . . .
H16A H 0.5791 0.5178 0.7099 0.027 Uiso 1 1 calc R . .
C17 C -0.1981(5) -0.3558(4) 0.5548(3) 0.0411(13) Uani 1 1 d . . .
H17A H -0.2440 -0.3659 0.5018 0.062 Uiso 1 1 calc R . .
H17B H -0.2301 -0.3107 0.5773 0.062 Uiso 1 1 calc R . .
H17C H -0.1965 -0.4047 0.5862 0.062 Uiso 1 1 calc R . .
C18 C 0.1450(4) -0.2786(3) 0.7328(3) 0.0251(10) Uani 1 1 d . . .
H18A H 0.0933 -0.2521 0.7587 0.030 Uiso 1 1 calc R . .
H18B H 0.1610 -0.3339 0.7547 0.030 Uiso 1 1 calc R . .
C19 C 0.2500 0.1200(4) 0.7500 0.0196(12) Uani 1 2 d S . .
C20 C -0.0829(5) -0.3348(4) 0.5534(3) 0.0436(14) Uani 1 1 d . . .
H20A H -0.0837 -0.2857 0.5214 0.052 Uiso 1 1 calc R . .
H20B H -0.0498 -0.3801 0.5308 0.052 Uiso 1 1 calc R . .
C21 C 0.2500 -0.1474(4) 0.7500 0.0215(13) Uani 1 2 d S . .
C22 C -0.0041(4) 0.4394(3) 0.6410(3) 0.0302(11) Uani 1 1 d . . .
H22A H 0.0089 0.4959 0.6491 0.036 Uiso 1 1 calc R . .
C23 C -0.0430(4) 0.2733(3) 0.6197(3) 0.0278(10) Uani 1 1 d . . .
H23A H -0.0553 0.2164 0.6142 0.033 Uiso 1 1 calc R . .
C24 C 0.1484(4) -0.0164(3) 0.7274(3) 0.0250(10) Uani 1 1 d . . .
H24A H 0.0793 0.0119 0.7120 0.030 Uiso 1 1 calc R . .
C25 C -0.1254(4) 0.3289(3) 0.5808(3) 0.0317(11) Uani 1 1 d . . .
H25A H -0.1937 0.3098 0.5473 0.038 Uiso 1 1 calc R . .
C26 C 0.1478(4) -0.1016(3) 0.7273(3) 0.0257(10) Uani 1 1 d . . .
H26A H 0.0784 -0.1296 0.7119 0.031 Uiso 1 1 calc R . .
C27 C -0.1061(4) 0.4141(3) 0.5917(3) 0.0338(12) Uani 1 1 d . . .
H27A H -0.1610 0.4525 0.5663 0.041 Uiso 1 1 calc R . .
C28 C 0.0866(4) -0.2854(3) 0.6450(3) 0.0288(11) Uani 1 1 d . . .
C29 C 0.0593(4) 0.3049(3) 0.6675(3) 0.0210(9) Uani 1 1 d . . .
Cl1 Cl 0.9441(4) -0.0804(2) 0.4841(2) 0.1314(13) Uani 1 1 d . . .
Cl2 Cl 0.5403(4) 0.4159(2) 0.5127(2) 0.1584(18) Uani 1 1 d U . .


_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 2.5885(5) . ?
I2 Zn2 2.5872(5) . ?
Zn1 N1 2.078(6) . ?
Zn1 N3 2.206(4) 2_656 ?
Zn1 N3 2.206(4) . ?
Zn1 I1 2.5885(5) 2_656 ?
Zn2 N6 2.066(5) . ?
Zn2 N4 2.201(4) . ?
Zn2 N4 2.201(4) 2_556 ?
Zn2 I2 2.5872(5) 2_556 ?
N1 C14 1.349(5) 2_656 ?
N1 C14 1.349(5) . ?
N2 C10 1.379(9) . ?
N2 C3 1.435(5) 2_656 ?
N2 C3 1.435(5) . ?
N3 C13 1.337(6) . ?
N3 C5 1.348(6) . ?
N4 C29 1.336(6) . ?
N4 C22 1.347(6) . ?
N5 C21 1.367(9) . ?
N5 C18 1.441(5) . ?
N5 C18 1.441(5) 2_556 ?
N6 C31 1.348(5) . ?
N6 C31 1.348(5) 2_556 ?
O1 C9 1.191(6) . ?
O2 C9 1.334(6) . ?
O2 C2 1.455(6) . ?
O3 C28 1.187(6) . ?
O4 C28 1.334(6) . ?
O4 C20 1.464(6) . ?
C1 C2 1.431(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C9 1.512(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C11 1.403(6) . ?
C4 C11 1.403(6) 2_656 ?
C4 C12 1.468(9) . ?
C5 C15 1.374(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(7) . ?
C6 C13 1.393(6) . ?
C6 H6A 0.9300 . ?
C7 C15 1.378(8) . ?
C7 H7A 0.9300 . ?
C8 C16 1.373(7) . ?
C8 C10 1.406(5) . ?
C8 H8A 0.9300 . ?
C10 C8 1.406(5) 2_656 ?
C11 C14 1.380(7) . ?
C11 H11A 0.9300 . ?
C12 C16 1.407(6) 2_656 ?
C12 C16 1.407(6) . ?
C30 C24 1.398(6) . ?
C30 C24 1.398(6) 2_556 ?
C30 C19 1.470(9) . ?
C31 C32 1.374(7) . ?
C31 C29 1.496(6) . ?
C32 C19 1.402(6) . ?
C32 H32A 0.9300 . ?
C1A Cl1 1.43(2) . ?
C1A C1A 1.63(5) 3_756 ?
C1A Cl1 1.87(3) 3_756 ?
C2A C2A 1.05(8) 3_666 ?
C2A Cl2 1.47(4) . ?
C2A Cl2 1.59(4) 3_666 ?
C13 C14 1.487(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C20 1.449(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C28 1.517(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C32 1.402(6) 2_556 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.408(6) . ?
C21 C26 1.408(6) 2_556 ?
C22 C27 1.367(7) . ?
C22 H22A 0.9300 . ?
C23 C25 1.381(7) . ?
C23 C29 1.395(6) . ?
C23 H23A 0.9300 . ?
C24 C26 1.374(7) . ?
C24 H24A 0.9300 . ?
C25 C27 1.399(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
Cl1 C1A 1.87(3) 3_756 ?
Cl2 C2A 1.59(4) 3_666 ?

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
N1 Zn1 N3 74.72(11) . 2_656 ?
N1 Zn1 N3 74.72(11) . . ?
N3 Zn1 N3 149.4(2) 2_656 . ?
N1 Zn1 I1 122.114(16) . . ?
N3 Zn1 I1 98.29(10) 2_656 . ?
N3 Zn1 I1 97.82(10) . . ?
N1 Zn1 I1 122.114(16) . 2_656 ?
N3 Zn1 I1 97.82(10) 2_656 2_656 ?
N3 Zn1 I1 98.29(10) . 2_656 ?
I1 Zn1 I1 115.77(3) . 2_656 ?
N6 Zn2 N4 74.95(11) . . ?
N6 Zn2 N4 74.95(10) . 2_556 ?
N4 Zn2 N4 149.9(2) . 2_556 ?
N6 Zn2 I2 122.264(16) . 2_556 ?
N4 Zn2 I2 99.12(10) . 2_556 ?
N4 Zn2 I2 96.82(10) 2_556 2_556 ?
N6 Zn2 I2 122.264(16) . . ?
N4 Zn2 I2 96.82(10) . . ?
N4 Zn2 I2 99.12(10) 2_556 . ?
I2 Zn2 I2 115.47(3) 2_556 . ?
C14 N1 C14 119.3(5) 2_656 . ?
C14 N1 Zn1 120.4(3) 2_656 . ?
C14 N1 Zn1 120.4(3) . . ?
C10 N2 C3 121.3(3) . 2_656 ?
C10 N2 C3 121.3(3) . . ?
C3 N2 C3 117.3(5) 2_656 . ?
C13 N3 C5 119.2(4) . . ?
C13 N3 Zn1 115.9(3) . . ?
C5 N3 Zn1 124.8(3) . . ?
C29 N4 C22 118.6(4) . . ?
C29 N4 Zn2 115.9(3) . . ?
C22 N4 Zn2 125.3(3) . . ?
C21 N5 C18 121.3(3) . . ?
C21 N5 C18 121.3(3) . 2_556 ?
C18 N5 C18 117.3(5) . 2_556 ?
C31 N6 C31 118.8(5) . 2_556 ?
C31 N6 Zn2 120.6(3) . . ?
C31 N6 Zn2 120.6(3) 2_556 . ?
C9 O2 C2 116.9(4) . . ?
C28 O4 C20 116.6(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 . . ?
C1 C2 O2 110.7(5) . . ?
C1 C2 H2A 109.5 . . ?
O2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C9 113.3(3) . . ?
N2 C3 H3A 108.9 . . ?
C9 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C9 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C11 C4 C11 117.1(6) . 2_656 ?
C11 C4 C12 121.5(3) . . ?
C11 C4 C12 121.5(3) 2_656 . ?
N3 C5 C15 122.4(5) . . ?
N3 C5 H5A 118.8 . . ?
C15 C5 H5A 118.8 . . ?
C7 C6 C13 118.9(4) . . ?
C7 C6 H6A 120.6 . . ?
C13 C6 H6A 120.6 . . ?
C15 C7 C6 119.5(4) . . ?
C15 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C16 C8 C10 121.1(4) . . ?
C16 C8 H8A 119.5 . . ?
C10 C8 H8A 119.5 . . ?
O1 C9 O2 124.8(5) . . ?
O1 C9 C3 126.0(4) . . ?
O2 C9 C3 109.1(4) . . ?
N2 C10 C8 121.4(3) . . ?
N2 C10 C8 121.4(3) . 2_656 ?
C8 C10 C8 117.2(6) . 2_656 ?
C14 C11 C4 120.1(4) . . ?
C14 C11 H11A 120.0 . . ?
C4 C11 H11A 120.0 . . ?
C16 C12 C16 116.0(6) 2_656 . ?
C16 C12 C4 122.0(3) 2_656 . ?
C16 C12 C4 122.0(3) . . ?
C24 C30 C24 117.0(6) . 2_556 ?
C24 C30 C19 121.5(3) . . ?
C24 C30 C19 121.5(3) 2_556 . ?
N6 C31 C32 121.9(4) . . ?
N6 C31 C29 113.9(4) . . ?
C32 C31 C29 124.2(4) . . ?
C31 C32 C19 120.5(4) . . ?
C31 C32 H32A 119.7 . . ?
C19 C32 H32A 119.7 . . ?
Cl1 C1A C1A 75.2(16) . 3_756 ?
Cl1 C1A Cl1 122.9(15) . 3_756 ?
C1A C1A Cl1 47.7(13) 3_756 3_756 ?
C2A C2A Cl2 77(5) 3_666 . ?
C2A C2A Cl2 63(4) 3_666 3_666 ?
Cl2 C2A Cl2 140(3) . 3_666 ?
N3 C13 C6 121.4(4) . . ?
N3 C13 C14 114.9(4) . . ?
C6 C13 C14 123.7(4) . . ?
N1 C14 C11 121.7(4) . . ?
N1 C14 C13 114.1(4) . . ?
C11 C14 C13 124.2(4) . . ?
C5 C15 C7 118.7(5) . . ?
C5 C15 H15A 120.6 . . ?
C7 C15 H15A 120.6 . . ?
C8 C16 C12 122.3(4) . . ?
C8 C16 H16A 118.8 . . ?
C12 C16 H16A 118.8 . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C28 113.1(4) . . ?
N5 C18 H18A 109.0 . . ?
C28 C18 H18A 109.0 . . ?
N5 C18 H18B 109.0 . . ?
C28 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C32 C19 C32 116.4(6) 2_556 . ?
C32 C19 C30 121.8(3) 2_556 . ?
C32 C19 C30 121.8(3) . . ?
C17 C20 O4 107.7(4) . . ?
C17 C20 H20A 110.2 . . ?
O4 C20 H20A 110.2 . . ?
C17 C20 H20B 110.2 . . ?
O4 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N5 C21 C26 121.6(3) . . ?
N5 C21 C26 121.6(3) . 2_556 ?
C26 C21 C26 116.7(6) . 2_556 ?
N4 C22 C27 123.1(5) . . ?
N4 C22 H22A 118.4 . . ?
C27 C22 H22A 118.4 . . ?
C25 C23 C29 118.0(5) . . ?
C25 C23 H23A 121.0 . . ?
C29 C23 H23A 121.0 . . ?
C26 C24 C30 121.8(5) . . ?
C26 C24 H24A 119.1 . . ?
C30 C24 H24A 119.1 . . ?
C23 C25 C27 119.9(5) . . ?
C23 C25 H25A 120.0 . . ?
C27 C25 H25A 120.0 . . ?
C24 C26 C21 121.3(5) . . ?
C24 C26 H26A 119.3 . . ?
C21 C26 H26A 119.3 . . ?
C22 C27 C25 118.0(5) . . ?
C22 C27 H27A 121.0 . . ?
C25 C27 H27A 121.0 . . ?
O3 C28 O4 124.9(5) . . ?
O3 C28 C18 126.2(5) . . ?
O4 C28 C18 108.9(4) . . ?
N4 C29 C23 122.4(4) . . ?
N4 C29 C31 114.6(4) . . ?
C23 C29 C31 123.0(4) . . ?
C1A Cl1 C1A 57.1(15) . 3_756 ?
C2A Cl2 C2A 40(3) . 3_666 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.822
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.162
