# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1016408'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2015-01-19 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 H21 N3 O4 Zn'
_chemical_formula_weight         612.92

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'
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                   18.020(5)
_cell_length_b                   27.937(7)
_cell_length_c                   23.201(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.317(5)
_cell_angle_gamma                90.00
_cell_volume                     11088(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5978
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.96

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8727
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_process_details   sadabs

_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_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33269
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.26
_reflns_number_total             13564
_reflns_number_gt                6657
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13564
_refine_ls_number_parameters     388
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.203
_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
C17 C 0.81400(16) 0.31617(10) 0.52526(13) 0.0494(7) Uani 1 1 d . . .
C16 C 0.71345(15) 0.30639(10) 0.43606(12) 0.0449(7) Uani 1 1 d . . .
C15 C 0.66041(16) 0.32873(10) 0.46062(13) 0.0513(7) Uani 1 1 d . . .
H15 H 0.6077 0.3309 0.4384 0.062 Uiso 1 1 calc R . .
C18 C 0.76557(16) 0.34166(10) 0.55086(12) 0.0489(7) Uani 1 1 d . . .
H18 H 0.7855 0.3547 0.5896 0.059 Uiso 1 1 calc R . .
C14 C 0.68792(16) 0.34728(10) 0.51801(13) 0.0471(7) Uani 1 1 d . . .
C22 C 0.5955(2) 0.59719(14) 0.61182(17) 0.0808(9) Uani 1 1 d U . .
Zn1 Zn 0.152523(18) 0.240048(12) 0.658553(15) 0.04958(13) Uani 1 1 d . . .
O1 O 0.24988(12) 0.27758(9) 0.67161(11) 0.0759(7) Uani 1 1 d . . .
C3 C 0.33748(19) 0.29892(13) 0.55284(15) 0.0722(10) Uani 1 1 d . . .
H3 H 0.3039 0.2805 0.5222 0.087 Uiso 1 1 calc R . .
C4 C 0.40051(19) 0.32128(12) 0.54298(16) 0.0726(10) Uani 1 1 d . . .
H4 H 0.4089 0.3183 0.5056 0.087 Uiso 1 1 calc R . .
C9 C 0.52984(18) 0.42205(12) 0.59024(15) 0.0705(10) Uani 1 1 d . . .
H9 H 0.4958 0.4380 0.6066 0.085 Uiso 1 1 calc R . .
C11 C 0.64375(17) 0.42186(11) 0.55864(13) 0.0582(8) Uani 1 1 d . . .
H11 H 0.6870 0.4376 0.5540 0.070 Uiso 1 1 calc R . .
C23 C 0.6669(2) 0.57284(14) 0.6250(2) 0.0945(12) Uani 1 1 d U . .
H23 H 0.7139 0.5891 0.6409 0.113 Uiso 1 1 calc R . .
O2 O 0.20170(14) 0.26232(10) 0.57485(12) 0.0855(7) Uani 1 1 d . . .
N3 N 0.78846(12) 0.29928(8) 0.46871(10) 0.0463(6) Uani 1 1 d . . .
O3 O 0.15994(15) 0.17230(10) 0.63909(12) 0.0954(8) Uani 1 1 d DU . .
O4 O 0.03155(16) 0.16939(10) 0.62975(14) 0.1100(10) Uani 1 1 d . . .
C28 C 0.02040(18) 0.27348(12) 0.55835(14) 0.0641(9) Uani 1 1 d U . .
H28 H 0.0516 0.2616 0.5364 0.077 Uiso 1 1 calc R . .
C27 C -0.05451(17) 0.28670(12) 0.52739(13) 0.0602(8) Uani 1 1 d . . .
H27 H -0.0731 0.2839 0.4853 0.072 Uiso 1 1 calc R . .
C30 C -0.06984(17) 0.30969(11) 0.62089(13) 0.0607(8) Uani 1 1 d . . .
H30 H -0.0988 0.3229 0.6438 0.073 Uiso 1 1 calc R . .
C29 C 0.00507(18) 0.29559(11) 0.64815(13) 0.0602(8) Uani 1 1 d . . .
H29 H 0.0257 0.2992 0.6900 0.072 Uiso 1 1 calc R . .
C7 C 0.3732(2) 0.33011(14) 0.65258(16) 0.0837(11) Uani 1 1 d . . .
H7 H 0.3639 0.3336 0.6896 0.100 Uiso 1 1 calc R . .
C12 C 0.63304(16) 0.37413(10) 0.54431(13) 0.0520(7) Uani 1 1 d . . .
C21 C 0.5278(2) 0.57454(14) 0.59017(18) 0.0957(13) Uani 1 1 d . . .
H21 H 0.4809 0.5911 0.5827 0.115 Uiso 1 1 calc R . .
C34 C 0.24111(18) 0.23948(12) 0.85267(13) 0.0624(8) Uani 1 1 d . . .
H34 H 0.2861 0.2517 0.8807 0.075 Uiso 1 1 calc R . .
N1 N 0.05099(13) 0.27682(8) 0.61879(10) 0.0504(6) Uani 1 1 d U . .
C1 C 0.2535(2) 0.27923(12) 0.61777(18) 0.0641(8) Uani 1 1 d . . .
C2 C 0.32359(18) 0.30354(12) 0.60789(15) 0.0635(9) Uani 1 1 d . . .
C5 C 0.45137(18) 0.34812(12) 0.58842(16) 0.0664(9) Uani 1 1 d . . .
C6 C 0.4383(2) 0.35243(14) 0.64344(17) 0.0881(12) Uani 1 1 d . . .
H6 H 0.4726 0.3701 0.6745 0.106 Uiso 1 1 calc R . .
C8 C 0.51789(17) 0.37377(11) 0.57667(15) 0.0615(8) Uani 1 1 d . . .
C10 C 0.59088(18) 0.44727(11) 0.58016(14) 0.0599(8) Uani 1 1 d . . .
C13 C 0.56973(17) 0.35049(11) 0.55199(14) 0.0582(8) Uani 1 1 d . . .
H13 H 0.5613 0.3185 0.5406 0.070 Uiso 1 1 calc R . .
C19 C 0.5960(2) 0.49921(12) 0.59101(15) 0.0682(9) Uani 1 1 d U . .
C24 C 0.6660(2) 0.52284(14) 0.6137(2) 0.0980(12) Uani 1 1 d U . .
H24 H 0.7128 0.5061 0.6216 0.118 Uiso 1 1 calc R . .
C20 C 0.5281(2) 0.52633(14) 0.57890(18) 0.0913(12) Uani 1 1 d . . .
H20 H 0.4803 0.5110 0.5623 0.110 Uiso 1 1 calc R . .
C33 C 0.19160(15) 0.20978(10) 0.87185(12) 0.0470(7) Uani 1 1 d . . .
C25 C 0.08744(19) 0.15135(14) 0.62546(17) 0.0844(11) Uani 1 1 d DU . .
C26 C -0.10286(16) 0.30430(10) 0.55856(12) 0.0480(7) Uani 1 1 d . . .
N2 N 0.16027(13) 0.23460(9) 0.75002(10) 0.0522(6) Uani 1 1 d . . .
C35 C 0.22352(18) 0.25057(12) 0.79287(14) 0.0650(9) Uani 1 1 d . . .
H35 H 0.2576 0.2705 0.7812 0.078 Uiso 1 1 calc R . .
C32 C 0.12369(16) 0.19511(12) 0.82797(13) 0.0593(8) Uani 1 1 d . . .
H32 H 0.0869 0.1768 0.8387 0.071 Uiso 1 1 calc R . .
C31 C 0.11137(16) 0.20780(12) 0.76867(14) 0.0611(8) Uani 1 1 d . . .
H31 H 0.0660 0.1970 0.7397 0.073 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
C17 N3 1.333(3) . ?
C17 C18 1.395(4) . ?
C17 C26 1.491(4) 1_655 ?
C16 N3 1.340(3) . ?
C16 C15 1.404(4) . ?
C16 C33 1.486(4) 8 ?
C15 C14 1.368(4) . ?
C15 H15 0.9300 . ?
C18 C14 1.376(4) . ?
C18 H18 0.9300 . ?
C14 C12 1.514(4) . ?
C22 C21 1.325(5) . ?
C22 C23 1.401(5) . ?
C22 C25 1.562(5) 3 ?
Zn1 O3 1.960(3) . ?
Zn1 O1 1.984(2) . ?
Zn1 N1 2.048(2) . ?
Zn1 N2 2.088(2) . ?
Zn1 O2 2.455(2) . ?
O1 C1 1.272(4) . ?
C3 C4 1.377(4) . ?
C3 C2 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C9 C8 1.387(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C11 C12 1.373(4) . ?
C11 C10 1.400(4) . ?
C11 H11 0.9300 . ?
C23 C24 1.421(5) . ?
C23 H23 0.9300 . ?
O2 C1 1.225(4) . ?
O3 C25 1.3747(19) . ?
O4 C25 1.158(4) . ?
C28 N1 1.339(4) . ?
C28 C27 1.366(4) . ?
C28 H28 0.9300 . ?
C27 C26 1.386(4) . ?
C27 H27 0.9300 . ?
C30 C29 1.357(4) . ?
C30 C26 1.388(4) . ?
C30 H30 0.9300 . ?
C29 N1 1.333(4) . ?
C29 H29 0.9300 . ?
C7 C2 1.357(4) . ?
C7 C6 1.403(4) . ?
C7 H7 0.9300 . ?
C12 C13 1.377(4) . ?
C21 C20 1.372(5) . ?
C21 H21 0.9300 . ?
C34 C35 1.358(4) . ?
C34 C33 1.390(4) . ?
C34 H34 0.9300 . ?
C1 C2 1.514(4) . ?
C5 C6 1.374(4) . ?
C5 C8 1.493(4) . ?
C6 H6 0.9300 . ?
C8 C13 1.400(4) . ?
C10 C19 1.471(4) . ?
C13 H13 0.9300 . ?
C19 C24 1.374(5) . ?
C19 C20 1.391(5) . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C33 C32 1.385(4) . ?
C33 C16 1.486(4) 8_456 ?
C25 C22 1.562(5) 3_445 ?
C26 C17 1.491(4) 1_455 ?
N2 C31 1.328(4) . ?
N2 C35 1.332(4) . ?
C35 H35 0.9300 . ?
C32 C31 1.370(4) . ?
C32 H32 0.9300 . ?
C31 H31 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
N3 C17 C18 122.1(3) . . ?
N3 C17 C26 114.3(2) . 1_655 ?
C18 C17 C26 123.6(3) . 1_655 ?
N3 C16 C15 122.1(2) . . ?
N3 C16 C33 115.1(2) . 8 ?
C15 C16 C33 122.8(2) . 8 ?
C14 C15 C16 118.6(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C14 C18 C17 119.1(3) . . ?
C14 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C15 C14 C18 119.3(2) . . ?
C15 C14 C12 119.8(3) . . ?
C18 C14 C12 120.8(3) . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 C25 114.0(3) . 3 ?
C23 C22 C25 124.3(3) . 3 ?
O3 Zn1 O1 115.12(10) . . ?
O3 Zn1 N1 119.78(10) . . ?
O1 Zn1 N1 115.20(10) . . ?
O3 Zn1 N2 100.14(10) . . ?
O1 Zn1 N2 96.31(9) . . ?
N1 Zn1 N2 105.03(9) . . ?
O3 Zn1 O2 89.71(10) . . ?
O1 Zn1 O2 57.66(9) . . ?
N1 Zn1 O2 90.57(9) . . ?
N2 Zn1 O2 153.78(9) . . ?
C1 O1 Zn1 100.7(2) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C1 O2 Zn1 80.0(2) . . ?
C17 N3 C16 118.6(2) . . ?
C25 O3 Zn1 109.6(2) . . ?
N1 C28 C27 123.1(3) . . ?
N1 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C30 C26 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C26 C30 H30 120.3 . . ?
N1 C29 C30 124.2(3) . . ?
N1 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 C14 121.3(2) . . ?
C13 C12 C14 119.1(3) . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C29 N1 C28 116.4(2) . . ?
C29 N1 Zn1 125.3(2) . . ?
C28 N1 Zn1 116.88(19) . . ?
O2 C1 O1 121.5(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 117.9(3) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 120.6(3) . . ?
C4 C5 C8 120.0(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C9 C8 C13 118.0(3) . . ?
C9 C8 C5 120.1(3) . . ?
C13 C8 C5 121.9(3) . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 C19 118.8(3) . . ?
C11 C10 C19 123.3(3) . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C24 C19 C20 117.4(3) . . ?
C24 C19 C10 122.7(3) . . ?
C20 C19 C10 120.0(3) . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C21 C20 C19 123.4(4) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C32 C33 C34 116.7(3) . . ?
C32 C33 C16 122.8(2) . 8_456 ?
C34 C33 C16 120.5(2) . 8_456 ?
O4 C25 O3 125.7(4) . . ?
O4 C25 C22 125.3(3) . 3_445 ?
O3 C25 C22 108.5(3) . 3_445 ?
C27 C26 C30 116.6(3) . . ?
C27 C26 C17 120.2(2) . 1_455 ?
C30 C26 C17 123.2(2) . 1_455 ?
C31 N2 C35 116.4(2) . . ?
C31 N2 Zn1 122.20(19) . . ?
C35 N2 Zn1 120.15(19) . . ?
N2 C35 C34 123.8(3) . . ?
N2 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N2 C31 C32 124.0(3) . . ?
N2 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?

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 C16 C15 C14 5.5(4) . . . . ?
C33 C16 C15 C14 -172.6(3) 8 . . . ?
N3 C17 C18 C14 3.7(4) . . . . ?
C26 C17 C18 C14 -174.6(3) 1_655 . . . ?
C16 C15 C14 C18 -2.9(4) . . . . ?
C16 C15 C14 C12 176.4(2) . . . . ?
C17 C18 C14 C15 -1.5(4) . . . . ?
C17 C18 C14 C12 179.2(3) . . . . ?
O3 Zn1 O1 C1 70.4(2) . . . . ?
N1 Zn1 O1 C1 -75.3(2) . . . . ?
N2 Zn1 O1 C1 174.8(2) . . . . ?
O2 Zn1 O1 C1 -1.89(19) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C25 C22 C23 C24 176.2(4) 3 . . . ?
O3 Zn1 O2 C1 -118.4(2) . . . . ?
O1 Zn1 O2 C1 2.0(2) . . . . ?
N1 Zn1 O2 C1 121.8(2) . . . . ?
N2 Zn1 O2 C1 -5.6(3) . . . . ?
C18 C17 N3 C16 -1.2(4) . . . . ?
C26 C17 N3 C16 177.2(2) 1_655 . . . ?
C15 C16 N3 C17 -3.4(4) . . . . ?
C33 C16 N3 C17 174.8(2) 8 . . . ?
O1 Zn1 O3 C25 -174.3(2) . . . . ?
N1 Zn1 O3 C25 -30.2(3) . . . . ?
N2 Zn1 O3 C25 83.7(2) . . . . ?
O2 Zn1 O3 C25 -120.7(2) . . . . ?
N1 C28 C27 C26 -0.4(5) . . . . ?
C26 C30 C29 N1 0.7(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 C14 176.8(3) . . . . ?
C15 C14 C12 C11 -116.1(3) . . . . ?
C18 C14 C12 C11 63.2(4) . . . . ?
C15 C14 C12 C13 61.7(4) . . . . ?
C18 C14 C12 C13 -119.0(3) . . . . ?
C23 C22 C21 C20 -1.9(6) . . . . ?
C25 C22 C21 C20 -177.4(4) 3 . . . ?
C30 C29 N1 C28 2.1(5) . . . . ?
C30 C29 N1 Zn1 -163.8(2) . . . . ?
C27 C28 N1 C29 -2.2(5) . . . . ?
C27 C28 N1 Zn1 164.8(3) . . . . ?
O3 Zn1 N1 C29 115.8(2) . . . . ?
O1 Zn1 N1 C29 -100.1(2) . . . . ?
N2 Zn1 N1 C29 4.5(3) . . . . ?
O2 Zn1 N1 C29 -154.2(2) . . . . ?
O3 Zn1 N1 C28 -50.0(2) . . . . ?
O1 Zn1 N1 C28 94.1(2) . . . . ?
N2 Zn1 N1 C28 -161.3(2) . . . . ?
O2 Zn1 N1 C28 40.0(2) . . . . ?
Zn1 O2 C1 O1 -3.0(3) . . . . ?
Zn1 O2 C1 C2 177.9(3) . . . . ?
Zn1 O1 C1 O2 3.8(4) . . . . ?
Zn1 O1 C1 C2 -177.2(2) . . . . ?
C6 C7 C2 C3 -0.5(6) . . . . ?
C6 C7 C2 C1 179.7(3) . . . . ?
C4 C3 C2 C7 -0.5(6) . . . . ?
C4 C3 C2 C1 179.3(3) . . . . ?
O2 C1 C2 C7 167.3(4) . . . . ?
O1 C1 C2 C7 -11.7(5) . . . . ?
O2 C1 C2 C3 -12.5(5) . . . . ?
O1 C1 C2 C3 168.5(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C3 C4 C5 C8 -177.7(3) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C8 C5 C6 C7 176.7(3) . . . . ?
C2 C7 C6 C5 1.2(6) . . . . ?
C10 C9 C8 C13 -0.1(5) . . . . ?
C10 C9 C8 C5 179.9(3) . . . . ?
C6 C5 C8 C9 -48.7(5) . . . . ?
C4 C5 C8 C9 128.8(4) . . . . ?
C6 C5 C8 C13 131.3(4) . . . . ?
C4 C5 C8 C13 -51.2(5) . . . . ?
C8 C9 C10 C11 -3.5(5) . . . . ?
C8 C9 C10 C19 175.0(3) . . . . ?
C12 C11 C10 C9 4.0(5) . . . . ?
C12 C11 C10 C19 -174.4(3) . . . . ?
C11 C12 C13 C8 -2.8(5) . . . . ?
C14 C12 C13 C8 179.4(3) . . . . ?
C9 C8 C13 C12 3.3(5) . . . . ?
C5 C8 C13 C12 -176.7(3) . . . . ?
C9 C10 C19 C24 144.6(4) . . . . ?
C11 C10 C19 C24 -37.0(5) . . . . ?
C9 C10 C19 C20 -34.6(5) . . . . ?
C11 C10 C19 C20 143.8(3) . . . . ?
C20 C19 C24 C23 1.3(6) . . . . ?
C10 C19 C24 C23 -177.9(3) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C22 C21 C20 C19 2.3(7) . . . . ?
C24 C19 C20 C21 -2.1(6) . . . . ?
C10 C19 C20 C21 177.2(4) . . . . ?
C35 C34 C33 C32 -3.4(5) . . . . ?
C35 C34 C33 C16 174.3(3) . . . 8_456 ?
Zn1 O3 C25 O4 -6.2(5) . . . . ?
Zn1 O3 C25 C22 -178.6(2) . . . 3_445 ?
C28 C27 C26 C30 3.1(5) . . . . ?
C28 C27 C26 C17 -176.5(3) . . . 1_455 ?
C29 C30 C26 C27 -3.2(4) . . . . ?
C29 C30 C26 C17 176.4(3) . . . 1_455 ?
O3 Zn1 N2 C31 -56.2(3) . . . . ?
O1 Zn1 N2 C31 -173.2(2) . . . . ?
N1 Zn1 N2 C31 68.5(2) . . . . ?
O2 Zn1 N2 C31 -166.8(2) . . . . ?
O3 Zn1 N2 C35 110.8(2) . . . . ?
O1 Zn1 N2 C35 -6.1(3) . . . . ?
N1 Zn1 N2 C35 -124.4(2) . . . . ?
O2 Zn1 N2 C35 0.3(4) . . . . ?
C31 N2 C35 C34 2.5(5) . . . . ?
Zn1 N2 C35 C34 -165.3(3) . . . . ?
C33 C34 C35 N2 0.1(5) . . . . ?
C34 C33 C32 C31 4.0(4) . . . . ?
C16 C33 C32 C31 -173.7(3) 8_456 . . . ?
C35 N2 C31 C32 -1.8(5) . . . . ?
Zn1 N2 C31 C32 165.7(2) . . . . ?
C33 C32 C31 N2 -1.5(5) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.050 0.136 0.176 6498.1 1493.5
_platon_squeeze_details          
;
;


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31 O4 0.93 2.55 3.270(4) 134.7 .
C32 H32 O4 0.93 2.47 3.321(4) 151.5 2_556
C35 H35 O1 0.93 2.51 3.090(4) 120.8 .
C28 H28 O2 0.93 2.57 3.183(4) 124.0 .
C15 H15 O4 0.93 2.51 3.436(4) 173.8 7_556
C31 H31 O4 0.93 2.55 3.270(4) 134.7 .
C32 H32 O4 0.93 2.47 3.321(4) 151.5 2_556
C35 H35 O1 0.93 2.51 3.090(4) 120.8 .
C28 H28 O2 0.93 2.57 3.183(4) 124.0 .
C15 H15 O4 0.93 2.51 3.436(4) 173.8 7_556
C15 H15 O4 0.93 2.51 3.436(4) 173.8 7_556
C28 H28 O2 0.93 2.57 3.183(4) 124.0 .
C35 H35 O1 0.93 2.51 3.090(4) 120.8 .
C32 H32 O4 0.93 2.47 3.321(4) 151.5 2_556
C31 H31 O4 0.93 2.55 3.270(4) 134.7 .
C15 H15 O4 0.93 2.51 3.436(4) 173.8 7_556
C28 H28 O2 0.93 2.57 3.183(4) 124.0 .
C35 H35 O1 0.93 2.51 3.090(4) 120.8 .
C32 H32 O4 0.93 2.47 3.321(4) 151.5 2_556
C31 H31 O4 0.93 2.55 3.270(4) 134.7 .
C15 H15 O4 0.93 2.51 3.436(4) 173.8 7_556
C28 H28 O2 0.93 2.57 3.183(4) 124.0 .
C35 H35 O1 0.93 2.51 3.090(4) 120.8 .
C32 H32 O4 0.93 2.47 3.321(4) 151.5 2_556
C31 H31 O4 0.93 2.55 3.270(4) 134.7 .
C15 H15 O4 0.93 2.51 3.436(4) 173.8 7_556
C28 H28 O2 0.93 2.57 3.183(4) 124.0 .
C35 H35 O1 0.93 2.51 3.090(4) 120.8 .
C32 H32 O4 0.93 2.47 3.321(4) 151.5 2_556
C31 H31 O4 0.93 2.55 3.270(4) 134.7 .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.134
_exptl_crystal_preparation       Luminescent
