# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1440822'
_audit_update_record             
;
2015-12-06 deposited with the CCDC.
2016-03-09 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 H11.01 N4 O7 Zn2 '
_chemical_formula_weight         670.21

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/m

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

_cell_length_a                   16.235(8)
_cell_length_b                   9.365(5)
_cell_length_c                   16.264(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.786(7)
_cell_angle_gamma                90.00
_cell_volume                     2207.4(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5358
_cell_measurement_theta_min      2.1746
_cell_measurement_theta_max      27.6021

_exptl_crystal_description       block
_exptl_crystal_colour            colorness
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             670
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17739
_diffrn_reflns_av_R_equivalents  0.2460
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.58
_reflns_number_total             5432
_reflns_number_gt                2069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.2000P)²+0.5000P] 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         5432
_refine_ls_number_parameters     299
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1079
_refine_ls_wR_factor_ref         0.3859
_refine_ls_wR_factor_gt          0.3371
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_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 0.29943(5) 0.42944(8) -0.29942(5) 0.0864(5) Uani 1 1 d U . .
C21 C -0.0951(5) 0.2500 0.0969(5) 0.0699(18) Uani 1 2 d SU . .
C22 C -0.0015(5) 0.2500 0.1424(5) 0.0711(18) Uani 1 2 d SU . .
C20 C -0.1421(5) 0.2500 -0.0007(6) 0.0763(19) Uani 1 2 d SU . .
C5 C 0.0588(5) 0.2500 -0.0574(5) 0.0722(18) Uani 1 2 d SU . .
C23 C 0.0484(5) 0.2500 0.0913(5) 0.0722(18) Uani 1 2 d SU . .
C10 C -0.2443(5) 0.2500 -0.0510(5) 0.0728(18) Uani 1 2 d SU . .
C17 C 0.0479(5) 0.2500 0.2431(5) 0.081(2) Uani 1 2 d SU . .
C24 C 0.0045(5) 0.2500 -0.0049(5) 0.0744(18) Uani 1 2 d SU . .
C25 C -0.0906(5) 0.2500 -0.0498(5) 0.0751(19) Uani 1 2 d SU . .
C7 C -0.4340(6) 0.2500 -0.1534(6) 0.091(2) Uani 1 2 d SU . .
C14 C 0.1552(6) 0.2500 0.4343(7) 0.098(3) Uani 1 2 d SU . .
O3 O -0.5765(3) 0.3655(7) -0.2328(6) 0.166(3) Uani 1 1 d U . .
C6 C -0.5367(6) 0.2500 -0.2110(6) 0.095(3) Uani 1 2 d SU . .
C13 C 0.2094(6) 0.2500 0.5374(6) 0.097(3) Uani 1 2 d SU . .
C2 C 0.1592(6) 0.2500 -0.1595(6) 0.082(2) Uani 1 2 d SU . .
C3 C 0.1345(6) 0.3750(7) -0.1333(6) 0.112(2) Uani 1 1 d U . .
H3 H 0.1511 0.4615 -0.1497 0.134 Uiso 1 1 calc R . .
C4 C 0.0851(6) 0.3747(7) -0.0828(6) 0.111(2) Uani 1 1 d U . .
H4 H 0.0694 0.4613 -0.0657 0.133 Uiso 1 1 calc R . .
C1 C 0.2142(6) 0.2500 -0.2146(6) 0.087(2) Uani 1 2 d SU . .
N5 N -0.1405(13) 0.2500 0.1360(13) 0.072(5) Uani 0.33 2 d SPU . .
H5A H -0.1147 0.2500 0.1952 0.086 Uiso 0.33 2 calc SPR . .
H5B H -0.1997 0.2500 0.1055 0.086 Uiso 0.33 2 calc SPR . .
C9 C -0.2874(8) 0.3624(17) -0.1151(11) 0.112(5) Uani 0.50 1 d PU . .
H9 H -0.2527 0.4309 -0.1269 0.134 Uiso 0.50 1 calc PR . .
C16 C 0.1133(10) 0.3689(13) 0.2881(8) 0.093(4) Uani 0.50 1 d PU . .
H16 H 0.1232 0.4373 0.2520 0.111 Uiso 0.50 1 calc PR . .
C11 C -0.2979(9) 0.3376(17) -0.0401(12) 0.114(5) Uani 0.50 1 d PU . .
C18 C 0.0475(13) 0.361(2) 0.2955(12) 0.123(6) Uani 0.50 1 d PU . .
H18 H 0.0155 0.4448 0.2692 0.147 Uiso 0.50 1 calc PR . .
C8 C -0.3857(9) 0.3663(17) -0.1605(12) 0.112(5) Uani 0.50 1 d PU . .
H8 H -0.4167 0.4461 -0.1943 0.135 Uiso 0.50 1 calc PR . .
C15 C 0.1605(11) 0.3793(19) 0.3843(11) 0.119(6) Uani 0.50 1 d PU . .
H15 H 0.1925 0.4609 0.4144 0.142 Uiso 0.50 1 calc PR . .
C19 C 0.0967(12) 0.3464(19) 0.3903(9) 0.115(6) Uani 0.50 1 d PU . .
C12 C -0.3923(9) 0.3456(19) -0.0926(11) 0.112(5) Uani 0.50 1 d PU . .
N6 N 0.142(2) 0.2500 0.1341(17) 0.131(10) Uani 0.33 2 d SPU . .
H6A H 0.1715 0.2500 0.1933 0.158 Uiso 0.33 2 calc SPR . .
H6B H 0.1723 0.2500 0.1021 0.158 Uiso 0.33 2 calc SPR . .
N4 N -0.1334(11) 0.2500 -0.1451(14) 0.086(6) Uani 0.33 2 d SPU . .
H4A H -0.1090 0.1975 -0.1873 0.103 Uiso 0.17 1 d PR . .
H4B H -0.2011 0.2118 -0.1894 0.103 Uiso 0.17 1 d PR . .
C26 C 0.2994(4) 0.7500 -0.2998(4) 0.0618(18) Uani 1 2 d SU . .
O7 O 0.3220(15) 0.6362(17) -0.1644(11) 0.099(6) Uani 0.25 1 d PU . .
N1 N 0.3059(8) 0.6299(12) -0.3173(9) 0.234(6) Uani 1 1 d U . .
N2 N 0.3137(14) 0.7500 -0.1964(12) 0.163(12) Uani 0.50 2 d SPU . .
O8 O 0.1701(9) 0.6305(14) -0.3185(12) 0.077(4) Uani 0.25 1 d PU . .
N3 N 0.193(2) 0.7500 -0.3112(15) 0.196(14) Uani 0.50 2 d SPU . .
C27 C 0.4220(13) 0.6819(18) -0.2852(15) 0.140(7) Uani 0.50 1 d PU . .
C28 C 0.2872(14) 0.671(2) -0.4274(11) 0.133(6) Uani 0.50 1 d PU . .
O1 O 0.2343(5) 0.3695(6) -0.2336(5) 0.146(2) Uani 1 1 d U . .
O2 O 0.2319(5) 0.3652(7) 0.5771(4) 0.164(3) 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
Zn1 N1 1.910(11) . ?
Zn1 O3 1.903(5) 1_655 ?
Zn1 O1 1.898(6) . ?
Zn1 O2 1.901(5) 1_554 ?
C21 N5 1.17(2) . ?
C21 C22 1.358(10) . ?
C21 C20 1.418(11) . ?
C22 C23 1.397(11) . ?
C22 C17 1.463(11) . ?
C20 C25 1.393(12) . ?
C20 C10 1.483(10) . ?
C5 C4 1.370(8) . ?
C5 C4 1.370(8) 4_565 ?
C5 C24 1.478(11) . ?
C23 N6 1.36(3) . ?
C23 C24 1.397(10) . ?
C10 C11 1.265(15) . ?
C10 C11 1.265(15) 4_565 ?
C10 C9 1.424(14) 4_565 ?
C10 C9 1.424(14) . ?
C17 C18 1.349(16) 4_565 ?
C17 C18 1.349(16) . ?
C17 C16 1.485(11) 4_565 ?
C17 C16 1.485(12) . ?
C24 C25 1.378(10) . ?
C25 N4 1.38(2) . ?
C7 C12 1.279(15) 4_565 ?
C7 C12 1.279(15) . ?
C7 C8 1.377(16) 4_565 ?
C7 C8 1.377(16) . ?
C7 C6 1.500(12) . ?
C14 C19 1.272(14) 4_565 ?
C14 C19 1.272(14) . ?
C14 C15 1.483(16) 4_565 ?
C14 C15 1.483(16) . ?
C14 C13 1.502(13) . ?
O3 C6 1.227(7) . ?
O3 Zn1 1.903(5) 1_455 ?
C6 O3 1.227(7) 4_565 ?
C13 O2 1.225(7) . ?
C13 O2 1.225(7) 4_565 ?
C2 C3 1.366(8) . ?
C2 C3 1.366(8) 4_565 ?
C2 C1 1.523(13) . ?
C3 C4 1.382(10) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C1 O1 1.243(7) . ?
C1 O1 1.243(7) 4_565 ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C9 C8 1.425(18) . ?
C9 H9 0.9300 . ?
C16 C15 1.402(19) . ?
C16 H16 0.9300 . ?
C11 C12 1.379(18) . ?
C11 C11 1.64(3) 4_565 ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
C19 C19 1.80(4) 4_565 ?
C12 C12 1.79(4) 4_565 ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N4 H4A 1.0566 . ?
N4 H4B 1.0675 . ?
C26 N1 1.177(13) . ?
C26 N1 1.177(13) 4_575 ?
C26 N2 1.59(2) . ?
C26 N3 1.65(4) . ?
O7 N2 1.167(15) . ?
N1 C28 1.719(18) . ?
N1 C27 1.78(2) . ?
N2 O7 1.167(15) 4_575 ?
O8 N3 1.170(16) . ?
N3 O8 1.170(16) 4_575 ?
C27 C27 1.28(3) 4_575 ?
C28 C28 1.48(4) 4_575 ?
O2 Zn1 1.901(5) 1_556 ?

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 O3 106.2(4) . 1_655 ?
N1 Zn1 O1 117.4(5) . . ?
O3 Zn1 O1 107.5(4) 1_655 . ?
N1 Zn1 O2 101.3(4) . 1_554 ?
O3 Zn1 O2 117.4(4) 1_655 1_554 ?
O1 Zn1 O2 107.4(4) . 1_554 ?
N5 C21 C22 121.9(12) . . ?
N5 C21 C20 117.1(12) . . ?
C22 C21 C20 121.0(8) . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 C17 121.6(8) . . ?
C23 C22 C17 119.6(7) . . ?
C21 C20 C25 118.9(7) . . ?
C21 C20 C10 121.4(8) . . ?
C25 C20 C10 119.7(7) . . ?
C4 C5 C4 116.9(8) . 4_565 ?
C4 C5 C24 121.5(4) . . ?
C4 C5 C24 121.5(4) 4_565 . ?
N6 C23 C22 120.7(13) . . ?
N6 C23 C24 117.5(13) . . ?
C22 C23 C24 121.7(7) . . ?
C11 C10 C11 80.9(18) . 4_565 ?
C11 C10 C9 116.1(9) . 4_565 ?
C11 C10 C9 58.7(10) 4_565 4_565 ?
C11 C10 C9 58.7(10) . . ?
C11 C10 C9 116.1(9) 4_565 . ?
C9 C10 C9 95.3(14) 4_565 . ?
C11 C10 C20 126.3(7) . . ?
C11 C10 C20 126.3(7) 4_565 . ?
C9 C10 C20 117.5(7) 4_565 . ?
C9 C10 C20 117.5(7) . . ?
C18 C17 C18 101.2(19) 4_565 . ?
C18 C17 C22 123.5(8) 4_565 . ?
C18 C17 C22 123.5(8) . . ?
C18 C17 C16 46.8(9) 4_565 4_565 ?
C18 C17 C16 118.3(9) . 4_565 ?
C22 C17 C16 117.4(7) . 4_565 ?
C18 C17 C16 118.3(9) 4_565 . ?
C18 C17 C16 46.8(9) . . ?
C22 C17 C16 117.4(7) . . ?
C16 C17 C16 97.2(11) 4_565 . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 C5 120.7(7) . . ?
C23 C24 C5 120.7(6) . . ?
N4 C25 C24 118.2(10) . . ?
N4 C25 C20 120.9(10) . . ?
C24 C25 C20 120.9(7) . . ?
C12 C7 C12 88.9(17) 4_565 . ?
C12 C7 C8 52.2(10) 4_565 4_565 ?
C12 C7 C8 119.7(10) . 4_565 ?
C12 C7 C8 119.7(10) 4_565 . ?
C12 C7 C8 52.2(10) . . ?
C8 C7 C8 104.6(16) 4_565 . ?
C12 C7 C6 122.4(8) 4_565 . ?
C12 C7 C6 122.4(8) . . ?
C8 C7 C6 117.6(7) 4_565 . ?
C8 C7 C6 117.6(7) . . ?
C19 C14 C19 90.4(18) 4_565 . ?
C19 C14 C15 47.5(10) 4_565 4_565 ?
C19 C14 C15 118.9(10) . 4_565 ?
C19 C14 C15 118.9(10) 4_565 . ?
C19 C14 C15 47.5(11) . . ?
C15 C14 C15 109.5(18) 4_565 . ?
C19 C14 C13 122.8(8) 4_565 . ?
C19 C14 C13 122.8(8) . . ?
C15 C14 C13 117.6(7) 4_565 . ?
C15 C14 C13 117.6(7) . . ?
C6 O3 Zn1 136.6(6) . 1_455 ?
O3 C6 O3 123.6(9) 4_565 . ?
O3 C6 C7 118.2(5) 4_565 . ?
O3 C6 C7 118.2(5) . . ?
O2 C13 O2 123.4(9) . 4_565 ?
O2 C13 C14 118.3(5) . . ?
O2 C13 C14 118.3(5) 4_565 . ?
C3 C2 C3 117.9(9) . 4_565 ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C1 121.0(4) 4_565 . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
O1 C1 O1 128.4(10) . 4_565 ?
O1 C1 C2 115.8(5) . . ?
O1 C1 C2 115.8(5) 4_565 . ?
C21 N5 H5A 120.0 . . ?
C21 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C8 C9 C10 117.7(12) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C15 C16 C17 120.8(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C10 C11 C12 126.2(13) . . ?
C10 C11 C11 49.6(9) . 4_565 ?
C12 C11 C11 93.1(10) . 4_565 ?
C17 C18 C19 117.4(13) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C7 C8 C9 118.9(13) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C16 C15 C14 114.7(13) . . ?
C16 C15 H15 122.6 . . ?
C14 C15 H15 122.6 . . ?
C14 C19 C18 127.4(13) . . ?
C14 C19 C19 44.8(9) . 4_565 ?
C18 C19 C19 95.8(11) . 4_565 ?
C7 C12 C11 119.6(14) . . ?
C7 C12 C12 45.6(9) . 4_565 ?
C11 C12 C12 86.9(10) . 4_565 ?
C23 N6 H6A 120.0 . . ?
C23 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C25 N4 H4A 125.5 . . ?
C25 N4 H4B 126.9 . . ?
H4A N4 H4B 88.8 . . ?
N1 C26 N1 145.9(15) . 4_575 ?
N1 C26 N2 105.6(7) . . ?
N1 C26 N2 105.6(7) 4_575 . ?
N1 C26 N3 100.1(7) . . ?
N1 C26 N3 100.1(7) 4_575 . ?
N2 C26 N3 76.4(12) . . ?
C26 N1 C28 92.5(10) . . ?
C26 N1 C27 82.2(9) . . ?
C28 N1 C27 84.9(11) . . ?
C26 N1 Zn1 152.4(11) . . ?
C28 N1 Zn1 112.5(10) . . ?
C27 N1 Zn1 110.3(9) . . ?
C26 N2 O7 113.8(13) . 4_575 ?
C26 N2 O7 113.8(13) . . ?
O7 N2 O7 132(2) 4_575 . ?
O8 N3 O8 146(3) . 4_575 ?
O8 N3 C26 106.5(19) . . ?
O8 N3 C26 106.5(19) 4_575 . ?
C27 C27 N1 105.9(7) 4_575 . ?
C28 C28 N1 103.0(8) 4_575 . ?
C1 O1 Zn1 133.0(6) . . ?
C13 O2 Zn1 136.8(6) . 1_556 ?

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
N5 C21 C22 C23 180.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
N5 C21 C22 C17 0.0 . . . . ?
C20 C21 C22 C17 180.0 . . . . ?
N5 C21 C20 C25 180.0 . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
N5 C21 C20 C10 0.0 . . . . ?
C22 C21 C20 C10 180.0 . . . . ?
C21 C22 C23 N6 180.000(2) . . . . ?
C17 C22 C23 N6 0.000(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C17 C22 C23 C24 180.0 . . . . ?
C21 C20 C10 C11 53.6(14) . . . . ?
C25 C20 C10 C11 -126.4(14) . . . . ?
C21 C20 C10 C11 -53.6(14) . . . 4_565 ?
C25 C20 C10 C11 126.4(14) . . . 4_565 ?
C21 C20 C10 C9 -123.5(11) . . . 4_565 ?
C25 C20 C10 C9 56.5(11) . . . 4_565 ?
C21 C20 C10 C9 123.5(11) . . . . ?
C25 C20 C10 C9 -56.5(11) . . . . ?
C21 C22 C17 C18 67.9(13) . . . 4_565 ?
C23 C22 C17 C18 -112.1(13) . . . 4_565 ?
C21 C22 C17 C18 -67.9(13) . . . . ?
C23 C22 C17 C18 112.1(13) . . . . ?
C21 C22 C17 C16 122.3(9) . . . 4_565 ?
C23 C22 C17 C16 -57.7(9) . . . 4_565 ?
C21 C22 C17 C16 -122.3(9) . . . . ?
C23 C22 C17 C16 57.7(9) . . . . ?
N6 C23 C24 C25 180.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
N6 C23 C24 C5 0.0 . . . . ?
C22 C23 C24 C5 180.0 . . . . ?
C4 C5 C24 C25 90.0(7) . . . . ?
C4 C5 C24 C25 -90.0(7) 4_565 . . . ?
C4 C5 C24 C23 -90.0(7) . . . . ?
C4 C5 C24 C23 90.0(7) 4_565 . . . ?
C23 C24 C25 N4 180.000(1) . . . . ?
C5 C24 C25 N4 0.000(1) . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C5 C24 C25 C20 180.0 . . . . ?
C21 C20 C25 N4 180.000(1) . . . . ?
C10 C20 C25 N4 0.000(1) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C10 C20 C25 C24 180.0 . . . . ?
Zn1 O3 C6 O3 1(2) 1_455 . . 4_565 ?
Zn1 O3 C6 C7 -178.2(8) 1_455 . . . ?
C12 C7 C6 O3 -33.6(17) 4_565 . . 4_565 ?
C12 C7 C6 O3 -145.6(14) . . . 4_565 ?
C8 C7 C6 O3 27.2(16) 4_565 . . 4_565 ?
C8 C7 C6 O3 153.6(13) . . . 4_565 ?
C12 C7 C6 O3 145.6(14) 4_565 . . . ?
C12 C7 C6 O3 33.6(17) . . . . ?
C8 C7 C6 O3 -153.6(13) 4_565 . . . ?
C8 C7 C6 O3 -27.2(16) . . . . ?
C19 C14 C13 O2 -149.0(15) 4_565 . . . ?
C19 C14 C13 O2 -33.8(18) . . . . ?
C15 C14 C13 O2 155.8(12) 4_565 . . . ?
C15 C14 C13 O2 21.5(16) . . . . ?
C19 C14 C13 O2 33.7(18) 4_565 . . 4_565 ?
C19 C14 C13 O2 149.0(15) . . . 4_565 ?
C15 C14 C13 O2 -21.5(16) 4_565 . . 4_565 ?
C15 C14 C13 O2 -155.8(12) . . . 4_565 ?
C3 C2 C3 C4 -0.7(16) 4_565 . . . ?
C1 C2 C3 C4 -179.6(9) . . . . ?
C4 C5 C4 C3 1.2(15) 4_565 . . . ?
C24 C5 C4 C3 -178.8(8) . . . . ?
C2 C3 C4 C5 -0.2(14) . . . . ?
C3 C2 C1 O1 -0.1(13) . . . . ?
C3 C2 C1 O1 -178.9(8) 4_565 . . . ?
C3 C2 C1 O1 178.9(8) . . . 4_565 ?
C3 C2 C1 O1 0.1(13) 4_565 . . 4_565 ?
C11 C10 C9 C8 -59.6(17) . . . . ?
C11 C10 C9 C8 0(3) 4_565 . . . ?
C9 C10 C9 C8 58(2) 4_565 . . . ?
C20 C10 C9 C8 -177.3(14) . . . . ?
C18 C17 C16 C15 -12(3) 4_565 . . . ?
C18 C17 C16 C15 66.1(19) . . . . ?
C22 C17 C16 C15 177.5(14) . . . . ?
C16 C17 C16 C15 -56(2) 4_565 . . . ?
C11 C10 C11 C12 -58(3) 4_565 . . . ?
C9 C10 C11 C12 -9(3) 4_565 . . . ?
C9 C10 C11 C12 71(2) . . . . ?
C20 C10 C11 C12 173.6(16) . . . . ?
C9 C10 C11 C11 48.4(10) 4_565 . . 4_565 ?
C9 C10 C11 C11 128.2(10) . . . 4_565 ?
C20 C10 C11 C11 -128.8(16) . . . 4_565 ?
C18 C17 C18 C19 36(3) 4_565 . . . ?
C22 C17 C18 C19 179.5(15) . . . . ?
C16 C17 C18 C19 -11(3) 4_565 . . . ?
C16 C17 C18 C19 -82.7(18) . . . . ?
C12 C7 C8 C9 14(3) 4_565 . . . ?
C12 C7 C8 C9 76.1(18) . . . . ?
C8 C7 C8 C9 -40(3) 4_565 . . . ?
C6 C7 C8 C9 -172.8(15) . . . . ?
C10 C9 C8 C7 -11(3) . . . . ?
C17 C16 C15 C14 13(2) . . . . ?
C19 C14 C15 C16 -13(3) 4_565 . . . ?
C19 C14 C15 C16 -73.5(15) . . . . ?
C15 C14 C15 C16 38(2) 4_565 . . . ?
C13 C14 C15 C16 176.0(13) . . . . ?
C19 C14 C19 C18 -54(3) 4_565 . . . ?
C15 C14 C19 C18 -14(3) 4_565 . . . ?
C15 C14 C19 C18 77(2) . . . . ?
C13 C14 C19 C18 175.6(19) . . . . ?
C15 C14 C19 C19 39.8(11) 4_565 . . 4_565 ?
C15 C14 C19 C19 130.5(14) . . . 4_565 ?
C13 C14 C19 C19 -130.5(18) . . . 4_565 ?
C17 C18 C19 C14 13(3) . . . . ?
C17 C18 C19 C19 -21.9(18) . . . 4_565 ?
C12 C7 C12 C11 50(3) 4_565 . . . ?
C8 C7 C12 C11 6(3) 4_565 . . . ?
C8 C7 C12 C11 -80(2) . . . . ?
C6 C7 C12 C11 178.2(15) . . . . ?
C8 C7 C12 C12 -44.2(11) 4_565 . . 4_565 ?
C8 C7 C12 C12 -129.9(12) . . . 4_565 ?
C6 C7 C12 C12 128.4(17) . . . 4_565 ?
C10 C11 C12 C7 7(3) . . . . ?
C11 C11 C12 C7 -33.1(18) 4_565 . . . ?
C10 C11 C12 C12 40(2) . . . 4_565 ?
C11 C11 C12 C12 -0.001(1) 4_565 . . 4_565 ?
N1 C26 N1 C28 -24(3) 4_575 . . . ?
N2 C26 N1 C28 179.7(10) . . . . ?
N3 C26 N1 C28 101.2(11) . . . . ?
N1 C26 N1 C27 60(2) 4_575 . . . ?
N2 C26 N1 C27 -95.8(11) . . . . ?
N3 C26 N1 C27 -174.3(11) . . . . ?
N1 C26 N1 Zn1 179.9(4) 4_575 . . . ?
N2 C26 N1 Zn1 24(2) . . . . ?
N3 C26 N1 Zn1 -55(2) . . . . ?
O3 Zn1 N1 C26 -103(2) 1_655 . . . ?
O1 Zn1 N1 C26 17(2) . . . . ?
O2 Zn1 N1 C26 134(2) 1_554 . . . ?
O3 Zn1 N1 C28 103.1(9) 1_655 . . . ?
O1 Zn1 N1 C28 -136.6(9) . . . . ?
O2 Zn1 N1 C28 -20.0(10) 1_554 . . . ?
O3 Zn1 N1 C27 10.2(11) 1_655 . . . ?
O1 Zn1 N1 C27 130.5(9) . . . . ?
O2 Zn1 N1 C27 -113.0(10) 1_554 . . . ?
N1 C26 N2 O7 169.9(19) . . . 4_575 ?
N1 C26 N2 O7 4(2) 4_575 . . 4_575 ?
N3 C26 N2 O7 -93(2) . . . 4_575 ?
N1 C26 N2 O7 -4(2) . . . . ?
N1 C26 N2 O7 -169.9(19) 4_575 . . . ?
N3 C26 N2 O7 93(2) . . . . ?
N1 C26 N3 O8 10(2) . . . . ?
N1 C26 N3 O8 162.4(17) 4_575 . . . ?
N2 C26 N3 O8 -93.8(17) . . . . ?
N1 C26 N3 O8 -162.4(17) . . . 4_575 ?
N1 C26 N3 O8 -10(2) 4_575 . . 4_575 ?
N2 C26 N3 O8 93.8(17) . . . 4_575 ?
C26 N1 C27 C27 -15.3(8) . . . 4_575 ?
C28 N1 C27 C27 77.9(9) . . . 4_575 ?
Zn1 N1 C27 C27 -169.9(5) . . . 4_575 ?
C26 N1 C28 C28 7.1(8) . . . 4_575 ?
C27 N1 C28 C28 -74.9(7) . . . 4_575 ?
Zn1 N1 C28 C28 175.2(5) . . . 4_575 ?
O1 C1 O1 Zn1 1.6(18) 4_565 . . . ?
C2 C1 O1 Zn1 -179.6(6) . . . . ?
N1 Zn1 O1 C1 176.0(9) . . . . ?
O3 Zn1 O1 C1 -64.4(9) 1_655 . . . ?
O2 Zn1 O1 C1 62.9(9) 1_554 . . . ?
O2 C13 O2 Zn1 -2(2) 4_565 . . 1_556 ?
C14 C13 O2 Zn1 -178.8(7) . . . 1_556 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.108
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.038 -0.031 0.493 832 177 ' '
_platon_squeeze_details          
;
;

