# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

data_global

_journal_coden_Cambridge         440

_publ_requested_journal          'New Journal of Chemistry'

loop_
_publ_author_name
M.Schroder
A.Blake
'Duncan W. Bruce'
'Simon R Collinson'
'Bertrand Donnio'
'Rachel L. Finn'
'Daniel Guillon'
'Francesca Morale'
'Claire Wilson'

_publ_contact_author_name        M.Schroder
_publ_contact_author_address     
;
Department of Chemistry
University of Nottingham
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       'M.SCHRODER@NOTTINGHAM.AC.UK '

_publ_section_title              
;
Metal-directed Columnar Phase Formation in Tetrahedral
Zinc(II) and Manganese(II) Metallomesogens Derived from
2,6-Diformyl-4-methylphenolbis-[3',4',5'-tris(hexadecyloxy)phenylimine]
;
# Attachment 'IMNOZN[1].CIF'

data_imnozn
_database_code_depnum_ccdc_archive 'CCDC 656905'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis{4-methyl-2,6-diformylphenolbis-[3,4,5-tri(methoxy)phenylimine]zinc(II)
nitrate complex bis-methanol solvate
;
_chemical_name_common            OL2*ZnNO3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H72 N6 O23 Zn'
_chemical_formula_weight         1274.58

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                   17.358(2)
_cell_length_b                   14.1481(14)
_cell_length_c                   24.213(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.636(2)
_cell_angle_gamma                90.00
_cell_volume                     5940.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10872
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.6

_exptl_crystal_description       cube
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS v2.03 (2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33995
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         28.82
_reflns_number_total             7432
_reflns_number_gt                5572
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_cell_refinement       'Bruker SAINT version 6.02A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2000)'

_refine_special_details          
;
MeOH modelled as one fully occupied O (O1M) with 2 half occupied C
and a second half occupied MeOH (O2M). Hydrogens were not located
and non-H atoms refined with isotropic adps. 2nd NO3- half occupied
and also modelled with isotropic adps, symmetry generates second site
close by.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+17.5431P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
'geom , C7 Me and N1 from difmap, MeOH not located'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7164
_refine_ls_number_parameters     386
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.034
_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
Zn Zn 0.0000 0.46877(3) 0.2500 0.02733(14) Uani 1 2 d S . .
N1 N 0.19891(15) 0.55376(19) 0.16372(11) 0.0399(6) Uani 1 1 d . . .
H1A H 0.1601 0.5560 0.1858 0.048 Uiso 1 1 calc R . .
O1 O 0.11335(11) 0.47220(13) 0.23420(8) 0.0306(4) Uani 1 1 d . . .
C1 C 0.15084(15) 0.39471(19) 0.22761(11) 0.0290(5) Uani 1 1 d . . .
N2 N 0.03156(12) 0.36843(15) 0.31167(9) 0.0255(4) Uani 1 1 d . . .
C2 C 0.21078(17) 0.3905(2) 0.18904(12) 0.0354(6) Uani 1 1 d . . .
C3 C 0.24951(17) 0.3065(2) 0.17945(13) 0.0393(7) Uani 1 1 d . . .
H3A H 0.2885 0.3060 0.1532 0.047 Uiso 1 1 calc R . .
C4 C 0.23329(17) 0.2241(2) 0.20679(12) 0.0377(7) Uani 1 1 d . . .
C5 C 0.17795(16) 0.2289(2) 0.24668(12) 0.0330(6) Uani 1 1 d . . .
H5A H 0.1681 0.1735 0.2674 0.040 Uiso 1 1 calc R . .
C6 C 0.13664(15) 0.3100(2) 0.25764(11) 0.0281(5) Uani 1 1 d . . .
C7 C 0.2751(2) 0.1338(3) 0.19494(15) 0.0528(9) Uani 1 1 d . . .
H7A H 0.2761 0.1245 0.1549 0.079 Uiso 1 1 calc R . .
H7B H 0.2483 0.0805 0.2115 0.079 Uiso 1 1 calc R . .
H7C H 0.3280 0.1374 0.2107 0.079 Uiso 1 1 calc R . .
C8 C 0.23225(18) 0.4728(2) 0.15919(13) 0.0409(7) Uani 1 1 d . . .
H8A H 0.2733 0.4677 0.1347 0.049 Uiso 1 1 calc R . .
C9 C 0.08285(15) 0.30582(19) 0.30180(11) 0.0272(5) Uani 1 1 d . . .
H9A H 0.0858 0.2522 0.3254 0.033 Uiso 1 1 calc R . .
C10 C 0.21768(18) 0.6399(2) 0.13711(13) 0.0424(8) Uani 1 1 d . . .
C11 C 0.27313(19) 0.6423(3) 0.09758(13) 0.0457(8) Uani 1 1 d . . .
H11A H 0.2995 0.5866 0.0874 0.055 Uiso 1 1 calc R . .
C12 C 0.28872(19) 0.7293(3) 0.07340(14) 0.0474(9) Uani 1 1 d . . .
C13 C 0.2504(2) 0.8103(3) 0.08849(15) 0.0491(9) Uani 1 1 d . . .
C14 C 0.19536(19) 0.8063(3) 0.12880(15) 0.0493(9) Uani 1 1 d . . .
C15 C 0.17847(19) 0.7193(2) 0.15310(14) 0.0457(8) Uani 1 1 d . . .
H15A H 0.1407 0.7152 0.1801 0.055 Uiso 1 1 calc R . .
C20 C -0.01442(15) 0.35678(18) 0.35854(11) 0.0264(5) Uani 1 1 d . . .
C21 C -0.04373(16) 0.26915(19) 0.37300(11) 0.0299(5) Uani 1 1 d . . .
H21A H -0.0320 0.2141 0.3526 0.036 Uiso 1 1 calc R . .
C22 C -0.09054(17) 0.2639(2) 0.41797(12) 0.0338(6) Uani 1 1 d . . .
C23 C -0.10627(17) 0.3451(2) 0.44831(12) 0.0349(6) Uani 1 1 d . . .
C24 C -0.07573(17) 0.4313(2) 0.43343(11) 0.0326(6) Uani 1 1 d . . .
C25 C -0.03030(16) 0.4380(2) 0.38789(11) 0.0299(5) Uani 1 1 d . . .
H25A H -0.0104 0.4974 0.3770 0.036 Uiso 1 1 calc R . .
O1L O 0.34165(15) 0.7413(2) 0.03465(11) 0.0554(7) Uani 1 1 d . . .
C1L C 0.3855(3) 0.6614(3) 0.01984(17) 0.0613(11) Uani 1 1 d . . .
H1LA H 0.4214 0.6795 -0.0084 0.092 Uiso 1 1 calc R . .
H1LB H 0.3507 0.6119 0.0051 0.092 Uiso 1 1 calc R . .
H1LC H 0.4146 0.6375 0.0526 0.092 Uiso 1 1 calc R . .
O2L O 0.26373(14) 0.89505(19) 0.06292(12) 0.0600(8) Uani 1 1 d . . .
C2L C 0.3273(2) 0.9446(2) 0.08629(15) 0.0461(8) Uani 1 1 d . . .
H2LA H 0.3337 1.0041 0.0663 0.069 Uiso 1 1 calc R . .
H2LB H 0.3740 0.9061 0.0837 0.069 Uiso 1 1 calc R . .
H2LC H 0.3187 0.9581 0.1252 0.069 Uiso 1 1 calc R . .
O3L O 0.16196(16) 0.8888(2) 0.14170(13) 0.0636(8) Uani 1 1 d . . .
C3L C 0.1196(3) 0.8912(3) 0.1904(2) 0.0692(12) Uani 1 1 d . . .
H3LA H 0.0983 0.9547 0.1952 0.104 Uiso 1 1 calc R . .
H3LB H 0.1537 0.8754 0.2224 0.104 Uiso 1 1 calc R . .
H3LC H 0.0774 0.8452 0.1873 0.104 Uiso 1 1 calc R . .
O1R O -0.12493(14) 0.18408(16) 0.43546(10) 0.0465(6) Uani 1 1 d . . .
C1R C -0.1079(2) 0.0981(2) 0.40739(17) 0.0506(9) Uani 1 1 d . . .
H1RA H -0.1360 0.0457 0.4237 0.076 Uiso 1 1 calc R . .
H1RB H -0.0523 0.0856 0.4111 0.076 Uiso 1 1 calc R . .
H1RC H -0.1236 0.1040 0.3682 0.076 Uiso 1 1 calc R . .
O2R O -0.15041(14) 0.33845(18) 0.49400(9) 0.0458(6) Uani 1 1 d . . .
C2R C -0.2288(2) 0.3677(3) 0.48321(17) 0.0578(10) Uani 1 1 d . . .
H2RA H -0.2573 0.3615 0.5170 0.087 Uiso 1 1 calc R . .
H2RB H -0.2528 0.3278 0.4542 0.087 Uiso 1 1 calc R . .
H2RC H -0.2298 0.4338 0.4711 0.087 Uiso 1 1 calc R . .
O3R O -0.09425(14) 0.50601(16) 0.46597(9) 0.0437(5) Uani 1 1 d . . .
C3R C -0.0582(2) 0.5939(2) 0.45588(14) 0.0485(8) Uani 1 1 d . . .
H3RA H -0.0762 0.6413 0.4818 0.073 Uiso 1 1 calc R . .
H3RB H -0.0713 0.6142 0.4179 0.073 Uiso 1 1 calc R . .
H3RC H -0.0021 0.5869 0.4610 0.073 Uiso 1 1 calc R . .
N1N N 0.0000 0.6528(2) 0.2500 0.0410(9) Uani 1 2 d S . .
O1N O -0.00197(15) 0.60662(16) 0.20563(10) 0.0461(6) Uani 1 1 d . . .
O2N O 0.0000 0.7393(2) 0.2500 0.0728(13) Uani 1 2 d S . .
O3N O -0.3858(5) 0.5284(7) 0.2796(4) 0.114(3) Uiso 0.50 1 d PD A 1
N2N N -0.4515(4) 0.5647(5) 0.2831(3) 0.0672(18) Uiso 0.50 1 d PD . 1
O4N O -0.4763(5) 0.5671(7) 0.3290(3) 0.112(3) Uiso 0.50 1 d PD B 1
O5N O -0.4801(5) 0.6068(6) 0.2417(4) 0.112(3) Uiso 0.50 1 d PD . 1
O1M O -0.3915(3) 0.4539(3) 0.40098(18) 0.1006(12) Uiso 1 1 d D C 1
C1M C -0.4401(8) 0.3717(9) 0.4153(6) 0.109(4) Uiso 0.50 1 d PD C 1
C1M' C -0.4269(6) 0.4839(8) 0.3487(4) 0.078(3) Uiso 0.50 1 d PD D 2
O2M O -0.3894(5) 0.2901(7) 0.4248(4) 0.108(3) Uiso 0.50 1 d PD E 2
C2M C -0.4395(6) 0.2334(7) 0.3888(4) 0.073(2) Uiso 0.50 1 d PD E 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.0321(2) 0.0196(2) 0.0300(2) 0.000 -0.00278(16) 0.000
N1 0.0403(14) 0.0433(15) 0.0354(13) 0.0132(11) -0.0041(10) -0.0190(11)
O1 0.0308(10) 0.0260(9) 0.0345(10) 0.0055(8) -0.0032(8) -0.0064(8)
C1 0.0266(12) 0.0304(13) 0.0293(13) 0.0047(10) -0.0048(10) -0.0056(10)
N2 0.0264(10) 0.0235(10) 0.0264(11) 0.0011(8) 0.0002(8) -0.0021(8)
C2 0.0308(14) 0.0425(16) 0.0329(14) 0.0084(12) 0.0015(11) -0.0067(12)
C3 0.0310(14) 0.0540(19) 0.0334(15) 0.0088(13) 0.0086(11) 0.0009(13)
C4 0.0329(14) 0.0468(17) 0.0338(15) 0.0060(13) 0.0059(11) 0.0098(13)
C5 0.0323(14) 0.0359(15) 0.0311(14) 0.0103(11) 0.0025(11) 0.0049(11)
C6 0.0240(12) 0.0328(14) 0.0273(13) 0.0062(10) 0.0002(9) 0.0002(10)
C7 0.052(2) 0.059(2) 0.049(2) 0.0110(16) 0.0168(16) 0.0242(17)
C8 0.0372(16) 0.0496(19) 0.0355(15) 0.0120(13) -0.0012(12) -0.0143(14)
C9 0.0278(12) 0.0257(12) 0.0280(13) 0.0048(10) 0.0006(10) 0.0002(10)
C10 0.0377(16) 0.0493(19) 0.0388(16) 0.0186(14) -0.0127(13) -0.0229(14)
C11 0.0449(18) 0.0519(19) 0.0392(17) 0.0183(14) -0.0090(13) -0.0214(15)
C12 0.0398(17) 0.059(2) 0.0421(18) 0.0242(16) -0.0096(13) -0.0208(15)
C13 0.0417(17) 0.051(2) 0.053(2) 0.0291(16) -0.0154(15) -0.0181(15)
C14 0.0354(16) 0.053(2) 0.058(2) 0.0291(17) -0.0135(14) -0.0136(15)
C15 0.0367(16) 0.0508(19) 0.0485(18) 0.0221(15) -0.0108(13) -0.0168(14)
C20 0.0258(12) 0.0272(12) 0.0260(12) 0.0001(10) -0.0005(9) 0.0022(10)
C21 0.0326(14) 0.0260(13) 0.0313(14) -0.0020(10) 0.0041(11) 0.0023(10)
C22 0.0344(14) 0.0325(14) 0.0348(15) 0.0014(11) 0.0055(11) -0.0010(11)
C23 0.0362(15) 0.0417(16) 0.0272(13) -0.0023(11) 0.0057(11) 0.0039(12)
C24 0.0361(14) 0.0336(14) 0.0278(13) -0.0060(11) -0.0027(11) 0.0081(12)
C25 0.0331(13) 0.0268(12) 0.0293(13) -0.0012(10) -0.0034(10) 0.0030(11)
O1L 0.0571(15) 0.0587(16) 0.0508(14) 0.0229(12) 0.0047(12) -0.0214(13)
C1L 0.066(2) 0.067(3) 0.051(2) 0.0169(19) 0.0049(18) -0.025(2)
O2L 0.0456(13) 0.0619(16) 0.0708(17) 0.0449(14) -0.0152(12) -0.0201(12)
C2L 0.0481(18) 0.0409(17) 0.0493(19) 0.0115(14) 0.0020(15) -0.0086(14)
O3L 0.0504(15) 0.0536(16) 0.087(2) 0.0378(15) 0.0023(14) -0.0027(12)
C3L 0.068(3) 0.056(2) 0.083(3) 0.025(2) 0.001(2) -0.001(2)
O1R 0.0567(14) 0.0350(12) 0.0499(13) 0.0002(10) 0.0250(11) -0.0059(10)
C1R 0.060(2) 0.0315(16) 0.062(2) -0.0009(15) 0.0210(17) -0.0078(15)
O2R 0.0505(13) 0.0541(14) 0.0339(11) -0.0008(10) 0.0151(10) 0.0076(11)
C2R 0.0456(19) 0.074(3) 0.055(2) -0.0028(19) 0.0199(16) 0.0054(18)
O3R 0.0538(14) 0.0373(11) 0.0401(12) -0.0135(9) 0.0046(10) 0.0102(10)
C3R 0.067(2) 0.0341(16) 0.0430(18) -0.0119(13) -0.0121(16) 0.0131(15)
N1N 0.050(2) 0.0229(16) 0.052(2) 0.000 0.0230(18) 0.000
O1N 0.0600(15) 0.0333(11) 0.0460(13) -0.0018(10) 0.0119(11) 0.0063(10)
O2N 0.123(4) 0.0193(15) 0.079(3) 0.000 0.042(3) 0.000

_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
Zn O1 2.0221(19) 2 y
Zn O1 2.0221(19) . y
Zn N2 2.114(2) 2 y
Zn N2 2.114(2) . y
Zn O1N 2.226(2) 2 y
Zn O1N 2.226(2) . y
N1 C8 1.290(4) . ?
N1 C10 1.424(4) . ?
O1 C1 1.289(3) . ?
C1 C6 1.429(4) . ?
C1 C2 1.431(4) . ?
N2 C9 1.286(3) . ?
N2 C20 1.427(3) . ?
C2 C3 1.390(5) . ?
C2 C8 1.429(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.395(4) . ?
C4 C7 1.504(4) . ?
C5 C6 1.386(4) . ?
C6 C9 1.453(4) . ?
C10 C15 1.378(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.395(4) . ?
C12 O1L 1.354(4) . ?
C12 C13 1.382(6) . ?
C13 O2L 1.374(4) . ?
C13 C14 1.398(5) . ?
C14 O3L 1.346(5) . ?
C14 C15 1.401(4) . ?
C20 C25 1.386(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.390(4) . ?
C22 O1R 1.355(4) . ?
C22 C23 1.397(4) . ?
C23 O2R 1.378(3) . ?
C23 C24 1.384(4) . ?
C24 O3R 1.365(3) . ?
C24 C25 1.388(4) . ?
O1L C1L 1.418(5) . ?
O2L C2L 1.404(4) . ?
O3L C3L 1.419(6) . ?
O1R C1R 1.431(4) . ?
O2R C2R 1.434(5) . ?
O3R C3R 1.418(4) . ?
N1N O2N 1.223(5) . ?
N1N O1N 1.257(3) . ?
N1N O1N 1.257(3) 2 ?
O3N N2N 1.258(8) . ?
N2N O4N 1.211(8) . ?
N2N O5N 1.250(8) . ?
O1M C1M 1.487(10) . ?
O2M C2M 1.446(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn O1 177.25(11) 2 . y
O1 Zn N2 85.81(8) 2 2 y
O1 Zn N2 96.04(8) . 2 y
O1 Zn N2 96.04(8) 2 . y
O1 Zn N2 85.81(8) . . y
N2 Zn N2 95.64(12) 2 . y
O1 Zn O1N 83.18(8) 2 2 y
O1 Zn O1N 94.40(8) . 2 y
N2 Zn O1N 157.95(9) 2 2 y
N2 Zn O1N 104.46(9) . 2 y
O1 Zn O1N 94.40(8) 2 . y
O1 Zn O1N 83.18(8) . . y
N2 Zn O1N 104.46(9) 2 . ?
N2 Zn O1N 157.95(9) . . y
O1N Zn O1N 57.65(12) 2 . y
C8 N1 C10 127.5(3) . . ?
C1 O1 Zn 120.28(16) . . ?
O1 C1 C6 123.4(2) . . ?
O1 C1 C2 120.2(2) . . ?
C6 C1 C2 116.4(3) . . ?
C9 N2 C20 119.1(2) . . ?
C9 N2 Zn 119.36(18) . . ?
C20 N2 Zn 120.21(16) . . ?
C3 C2 C8 118.2(3) . . ?
C3 C2 C1 121.1(3) . . ?
C8 C2 C1 120.7(3) . . ?
C4 C3 C2 122.2(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 121.8(3) . . ?
C6 C5 C4 123.5(3) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C9 117.6(2) . . ?
C1 C6 C9 122.7(2) . . ?
N1 C8 C2 123.5(3) . . ?
N2 C9 C6 125.6(2) . . ?
C15 C10 C11 122.8(3) . . ?
C15 C10 N1 116.4(3) . . ?
C11 C10 N1 120.8(3) . . ?
C10 C11 C12 117.7(4) . . ?
O1L C12 C13 115.4(3) . . ?
O1L C12 C11 123.6(4) . . ?
C13 C12 C11 121.0(3) . . ?
O2L C13 C12 120.7(3) . . ?
O2L C13 C14 119.0(4) . . ?
C12 C13 C14 120.3(3) . . ?
O3L C14 C13 116.3(3) . . ?
O3L C14 C15 124.3(3) . . ?
C13 C14 C15 119.4(4) . . ?
C10 C15 C14 118.8(3) . . ?
C25 C20 C21 121.8(2) . . ?
C25 C20 N2 116.4(2) . . ?
C21 C20 N2 121.9(2) . . ?
C22 C21 C20 118.6(3) . . ?
O1R C22 C21 124.8(3) . . ?
O1R C22 C23 115.0(2) . . ?
C21 C22 C23 120.2(3) . . ?
O2R C23 C24 120.2(3) . . ?
O2R C23 C22 119.7(3) . . ?
C24 C23 C22 120.1(3) . . ?
O3R C24 C23 115.4(3) . . ?
O3R C24 C25 124.3(3) . . ?
C23 C24 C25 120.4(3) . . ?
C20 C25 C24 119.0(3) . . ?
C12 O1L C1L 117.6(3) . . ?
C13 O2L C2L 113.6(3) . . ?
C14 O3L C3L 117.4(3) . . ?
C22 O1R C1R 117.2(2) . . ?
C23 O2R C2R 113.1(3) . . ?
C24 O3R C3R 117.5(3) . . ?
O2N N1N O1N 121.36(17) . . ?
O2N N1N O1N 121.36(17) . 2 ?
O1N N1N O1N 117.3(3) . 2 ?
N1N O1N Zn 92.54(19) . . ?
O4N N2N O5N 125.4(6) . . ?
O4N N2N O3N 115.8(6) . . ?
O5N N2N O3N 117.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.077