# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Shi-Yao Yang'
_publ_contact_author_email       SYYANG@XMU.EDU.CN

_publ_section_title              
;
Substituent effect on the assembly
of coordination polymers containing isophthalic acid and its derivatives
;
loop_
_publ_author_name
'Shi-Yao Yang.'
'Rongbin Huang.'
'Fang-Kuo Wang.'
'Zhao-Xiong Xie.'
;
Dong-Sheng Zhou
;

#==============================================================================
data_y
_database_code_depnum_ccdc_archive 'CCDC 715534'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H28 N4 O10 Zn2), 0.5(C10 H10 N2)'
_chemical_formula_sum            'C77 H61 N9 O20 Zn4'
_chemical_formula_weight         1693.83

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9814(3)
_cell_length_b                   11.9312(3)
_cell_length_c                   16.8666(6)
_cell_angle_alpha                107.263(3)
_cell_angle_beta                 95.397(3)
_cell_angle_gamma                99.704(2)
_cell_volume                     1868.43(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8787
_cell_measurement_theta_min      2.2760
_cell_measurement_theta_max      29.0824

_exptl_crystal_description       blok
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             866
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_T_max  0.8550
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'CrysAlis RED, Oxford Diffraction'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17585
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         29.19
_reflns_number_total             8638
_reflns_number_gt                6099
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0346P)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         8638
_refine_ls_number_parameters     523
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.956
_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
Zn1 Zn 0.143914(19) 0.039200(18) 0.240743(13) 0.01921(6) Uani 1 1 d . . .
Zn2 Zn 0.493413(19) 0.266452(18) 0.260036(13) 0.01815(6) Uani 1 1 d . . .
O1 O 0.15823(13) 0.20741(12) 0.23926(9) 0.0299(3) Uani 1 1 d . . .
O2 O 0.34136(12) 0.35740(11) 0.27792(8) 0.0255(3) Uani 1 1 d . . .
O3 O -0.29964(12) 0.29892(12) 0.26755(8) 0.0266(3) Uani 1 1 d . . .
O4 O -0.32975(13) 0.48541(13) 0.29411(9) 0.0351(4) Uani 1 1 d . . .
O5 O 0.15223(13) 0.72498(11) 0.31333(10) 0.0348(4) Uani 1 1 d . . .
H5A H 0.0961 0.7577 0.2927 0.052 Uiso 1 1 calc R . .
O6 O 0.46402(12) 0.08464(11) 0.21799(8) 0.0233(3) Uani 1 1 d . . .
O7 O 0.30611(12) -0.03262(12) 0.25939(8) 0.0254(3) Uani 1 1 d . . .
O8 O 0.93640(12) -0.00232(12) 0.22462(8) 0.0248(3) Uani 1 1 d . . .
O9 O 0.97097(12) -0.17029(13) 0.24668(9) 0.0327(3) Uani 1 1 d . . .
O10 O 0.49344(12) -0.39246(11) 0.25017(9) 0.0267(3) Uani 1 1 d . . .
H10B H 0.5555 -0.4255 0.2643 0.040 Uiso 1 1 calc R . .
N1 N 0.14207(15) -0.03049(14) 0.10717(10) 0.0244(4) Uani 1 1 d . . .
N2 N 0.14348(16) 0.09138(15) 0.37609(10) 0.0276(4) Uani 1 1 d . . .
N3 N 0.47873(15) 0.26660(14) 0.13217(10) 0.0239(4) Uani 1 1 d . . .
N4 N 0.51559(16) 0.27276(15) 0.38939(10) 0.0266(4) Uani 1 1 d . . .
C1 C 0.12213(17) 0.40506(16) 0.27657(11) 0.0171(4) Uani 1 1 d . . .
C2 C -0.01851(17) 0.36710(16) 0.27428(11) 0.0174(4) Uani 1 1 d . . .
H2A H -0.0565 0.2848 0.2646 0.021 Uiso 1 1 calc R . .
C3 C -0.10275(17) 0.45011(16) 0.28619(11) 0.0186(4) Uani 1 1 d . . .
C4 C -0.04694(17) 0.57023(16) 0.30045(11) 0.0213(4) Uani 1 1 d . . .
H4A H -0.1047 0.6271 0.3099 0.026 Uiso 1 1 calc R . .
C5 C 0.09274(18) 0.60806(16) 0.30104(12) 0.0223(4) Uani 1 1 d . . .
C6 C 0.17744(18) 0.52474(16) 0.28987(12) 0.0214(4) Uani 1 1 d . . .
H6A H 0.2734 0.5501 0.2914 0.026 Uiso 1 1 calc R . .
C7 C 0.21372(18) 0.31577(16) 0.26386(11) 0.0182(4) Uani 1 1 d . . .
C8 C -0.25482(17) 0.40985(18) 0.28274(11) 0.0217(4) Uani 1 1 d . . .
C9 C 0.51756(17) -0.09033(15) 0.24055(11) 0.0161(4) Uani 1 1 d . . .
C10 C 0.65659(17) -0.05702(16) 0.23524(11) 0.0182(4) Uani 1 1 d . . .
H10A H 0.6922 0.0196 0.2308 0.022 Uiso 1 1 calc R . .
C11 C 0.74265(17) -0.13757(16) 0.23648(11) 0.0184(4) Uani 1 1 d . . .
C12 C 0.68924(17) -0.25068(16) 0.24065(11) 0.0195(4) Uani 1 1 d . . .
H12A H 0.7477 -0.3060 0.2399 0.023 Uiso 1 1 calc R . .
C13 C 0.55113(17) -0.28330(16) 0.24594(11) 0.0191(4) Uani 1 1 d . . .
C14 C 0.46596(17) -0.20190(16) 0.24706(11) 0.0184(4) Uani 1 1 d . . .
H14A H 0.3719 -0.2230 0.2523 0.022 Uiso 1 1 calc R . .
C15 C 0.42285(17) -0.00565(16) 0.23943(11) 0.0167(4) Uani 1 1 d . . .
C16 C 0.89481(18) -0.10200(17) 0.23580(12) 0.0214(4) Uani 1 1 d . . .
C17 C 0.0915(2) -0.14552(19) 0.06566(14) 0.0384(5) Uani 1 1 d . . .
H17A H 0.0611 -0.1971 0.0966 0.046 Uiso 1 1 calc R . .
C18 C 0.0811(3) -0.1940(2) -0.02056(15) 0.0516(7) Uani 1 1 d . . .
H18A H 0.0438 -0.2769 -0.0478 0.062 Uiso 1 1 calc R . .
C19 C 0.1250(2) -0.1211(2) -0.06604(15) 0.0474(6) Uani 1 1 d . . .
H19A H 0.1179 -0.1520 -0.1254 0.057 Uiso 1 1 calc R . .
C20 C 0.1792(2) -0.0028(2) -0.02411(14) 0.0399(6) Uani 1 1 d . . .
H20A H 0.2123 0.0499 -0.0538 0.048 Uiso 1 1 calc R . .
C21 C 0.18539(19) 0.0394(2) 0.06196(13) 0.0307(5) Uani 1 1 d . . .
H21A H 0.2222 0.1221 0.0904 0.037 Uiso 1 1 calc R . .
C22 C 0.0607(2) 0.1645(2) 0.40992(14) 0.0390(5) Uani 1 1 d . . .
H22A H 0.0095 0.1960 0.3744 0.047 Uiso 1 1 calc R . .
C23 C 0.0468(2) 0.1958(2) 0.49358(14) 0.0458(6) Uani 1 1 d . . .
H23A H -0.0127 0.2481 0.5149 0.055 Uiso 1 1 calc R . .
C24 C 0.1192(2) 0.1511(2) 0.54600(15) 0.0430(6) Uani 1 1 d . . .
H24A H 0.1099 0.1706 0.6038 0.052 Uiso 1 1 calc R . .
C25 C 0.2057(2) 0.0771(2) 0.51256(14) 0.0403(6) Uani 1 1 d . . .
H25A H 0.2589 0.0458 0.5473 0.048 Uiso 1 1 calc R . .
C26 C 0.2140(2) 0.04911(19) 0.42786(13) 0.0333(5) Uani 1 1 d . . .
H26A H 0.2730 -0.0030 0.4053 0.040 Uiso 1 1 calc R . .
C27 C 0.5390(2) 0.1912(2) 0.07821(13) 0.0363(5) Uani 1 1 d . . .
H27A H 0.5791 0.1350 0.0970 0.044 Uiso 1 1 calc R . .
C28 C 0.5457(3) 0.1909(2) -0.00254(14) 0.0474(6) Uani 1 1 d . . .
H28A H 0.5892 0.1358 -0.0388 0.057 Uiso 1 1 calc R . .
C29 C 0.4882(3) 0.2719(3) -0.02967(15) 0.0572(7) Uani 1 1 d . . .
H29A H 0.4915 0.2744 -0.0852 0.069 Uiso 1 1 calc R . .
C30 C 0.4259(3) 0.3494(2) 0.02442(16) 0.0581(7) Uani 1 1 d . . .
H30A H 0.3848 0.4058 0.0066 0.070 Uiso 1 1 calc R . .
C31 C 0.4232(2) 0.34483(19) 0.10491(13) 0.0361(5) Uani 1 1 d . . .
H31A H 0.3804 0.3993 0.1422 0.043 Uiso 1 1 calc R . .
C32 C 0.4482(2) 0.33284(19) 0.44679(13) 0.0338(5) Uani 1 1 d . . .
H32A H 0.3844 0.3754 0.4300 0.041 Uiso 1 1 calc R . .
C33 C 0.4674(2) 0.3358(2) 0.52989(14) 0.0435(6) Uani 1 1 d . . .
H33A H 0.4171 0.3789 0.5692 0.052 Uiso 1 1 calc R . .
C34 C 0.5606(2) 0.2752(2) 0.55424(14) 0.0427(6) Uani 1 1 d . . .
H34A H 0.5763 0.2758 0.6108 0.051 Uiso 1 1 calc R . .
C35 C 0.6306(2) 0.2137(2) 0.49531(14) 0.0430(6) Uani 1 1 d . . .
H35A H 0.6951 0.1707 0.5106 0.052 Uiso 1 1 calc R . .
C36 C 0.6067(2) 0.2148(2) 0.41404(14) 0.0366(5) Uani 1 1 d . . .
H36A H 0.6565 0.1728 0.3739 0.044 Uiso 1 1 calc R . .
N5 N 0.9695(19) 0.5450(10) 0.0707(6) 0.093(4) Uani 0.50 1 d PD . .
C37 C 0.8831(12) 0.4965(12) -0.0024(8) 0.077(4) Uani 0.50 1 d PD . .
H37A H 0.7870 0.4925 -0.0031 0.092 Uiso 0.50 1 calc PR . .
C38 C 0.932(2) 0.4539(16) -0.0742(12) 0.113(7) Uani 0.50 1 d PD . .
H38A H 0.8713 0.4196 -0.1259 0.135 Uiso 0.50 1 calc PR . .
C39 C 1.071(2) 0.4601(17) -0.0726(14) 0.151(12) Uani 0.50 1 d PD . .
H39A H 1.1040 0.4295 -0.1242 0.181 Uiso 0.50 1 calc PR . .
C40 C 1.1633(14) 0.5075(16) -0.0016(14) 0.096(6) Uani 0.50 1 d PD . .
H40A H 1.2593 0.5115 -0.0009 0.115 Uiso 0.50 1 calc PR . .
C41 C 1.108(2) 0.5485(15) 0.0680(15) 0.087(5) Uani 0.50 1 d PD . .
H41A H 1.1684 0.5827 0.1197 0.104 Uiso 0.50 1 calc 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
Zn1 O1 1.9957(13) . ?
Zn1 O7 1.9965(12) . ?
Zn1 O8 2.0194(12) 1_455 ?
Zn1 N1 2.1546(16) . ?
Zn1 N2 2.1813(16) . ?
Zn2 O2 2.0047(12) . ?
Zn2 O3 2.0211(12) 1_655 ?
Zn2 O6 2.0317(12) . ?
Zn2 N3 2.1484(16) . ?
Zn2 N4 2.1497(16) . ?
O1 C7 1.244(2) . ?
O2 C7 1.259(2) . ?
O3 C8 1.263(2) . ?
O3 Zn2 2.0211(12) 1_455 ?
O4 C8 1.249(2) . ?
O5 C5 1.367(2) . ?
O5 H5A 0.8400 . ?
O6 C15 1.253(2) . ?
O7 C15 1.260(2) . ?
O8 C16 1.266(2) . ?
O8 Zn1 2.0194(12) 1_655 ?
O9 C16 1.244(2) . ?
O10 C13 1.358(2) . ?
O10 H10B 0.8400 . ?
N1 C17 1.326(3) . ?
N1 C21 1.334(3) . ?
N2 C26 1.333(2) . ?
N2 C22 1.344(3) . ?
N3 C31 1.331(3) . ?
N3 C27 1.341(3) . ?
N4 C32 1.333(2) . ?
N4 C36 1.338(3) . ?
C1 C6 1.384(2) . ?
C1 C2 1.394(2) . ?
C1 C7 1.499(2) . ?
C2 C3 1.387(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(2) . ?
C3 C8 1.503(2) . ?
C4 C5 1.389(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6A 0.9500 . ?
C9 C14 1.384(2) . ?
C9 C10 1.397(2) . ?
C9 C15 1.498(2) . ?
C10 C11 1.396(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.509(2) . ?
C12 C13 1.387(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(2) . ?
C14 H14A 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.366(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.366(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.375(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.369(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.369(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.368(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.373(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N5 C39 0.41(3) 2_765 ?
N5 C38 0.97(3) 2_765 ?
N5 C37 1.344(9) . ?
N5 C41 1.378(9) . ?
N5 C40 1.58(3) 2_765 ?
C37 C38 1.340(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.374(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.347(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.343(9) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?

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 Zn1 O7 123.82(5) . . ?
O1 Zn1 O8 95.89(5) . 1_455 ?
O7 Zn1 O8 140.22(5) . 1_455 ?
O1 Zn1 N1 92.97(6) . . ?
O7 Zn1 N1 89.38(6) . . ?
O8 Zn1 N1 90.88(5) 1_455 . ?
O1 Zn1 N2 92.73(6) . . ?
O7 Zn1 N2 87.61(6) . . ?
O8 Zn1 N2 88.34(6) 1_455 . ?
N1 Zn1 N2 174.30(6) . . ?
O2 Zn2 O3 139.29(5) . 1_655 ?
O2 Zn2 O6 124.28(5) . . ?
O3 Zn2 O6 96.40(5) 1_655 . ?
O2 Zn2 N3 90.11(6) . . ?
O3 Zn2 N3 88.65(6) 1_655 . ?
O6 Zn2 N3 89.24(6) . . ?
O2 Zn2 N4 90.29(6) . . ?
O3 Zn2 N4 89.45(6) 1_655 . ?
O6 Zn2 N4 92.56(6) . . ?
N3 Zn2 N4 177.51(6) . . ?
C7 O1 Zn1 152.55(13) . . ?
C7 O2 Zn2 127.93(12) . . ?
C8 O3 Zn2 109.33(11) . 1_455 ?
C5 O5 H5A 109.5 . . ?
C15 O6 Zn2 141.28(12) . . ?
C15 O7 Zn1 126.24(11) . . ?
C16 O8 Zn1 110.74(11) . 1_655 ?
C13 O10 H10B 109.5 . . ?
C17 N1 C21 116.96(18) . . ?
C17 N1 Zn1 120.61(14) . . ?
C21 N1 Zn1 122.37(13) . . ?
C26 N2 C22 116.79(18) . . ?
C26 N2 Zn1 124.12(13) . . ?
C22 N2 Zn1 118.94(14) . . ?
C31 N3 C27 117.54(18) . . ?
C31 N3 Zn2 123.47(14) . . ?
C27 N3 Zn2 118.73(13) . . ?
C32 N4 C36 118.08(18) . . ?
C32 N4 Zn2 124.70(14) . . ?
C36 N4 Zn2 117.19(14) . . ?
C6 C1 C2 120.27(16) . . ?
C6 C1 C7 119.84(15) . . ?
C2 C1 C7 119.89(16) . . ?
C3 C2 C1 119.66(16) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.01(16) . . ?
C2 C3 C8 120.06(16) . . ?
C4 C3 C8 119.92(16) . . ?
C3 C4 C5 120.51(16) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
O5 C5 C4 122.74(16) . . ?
O5 C5 C6 117.87(16) . . ?
C4 C5 C6 119.38(16) . . ?
C1 C6 C5 120.14(16) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
O1 C7 O2 125.43(17) . . ?
O1 C7 C1 117.84(16) . . ?
O2 C7 C1 116.72(16) . . ?
O4 C8 O3 123.59(16) . . ?
O4 C8 C3 119.59(17) . . ?
O3 C8 C3 116.82(16) . . ?
C14 C9 C10 120.28(16) . . ?
C14 C9 C15 119.35(15) . . ?
C10 C9 C15 120.37(16) . . ?
C11 C10 C9 119.22(16) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 120.12(16) . . ?
C12 C11 C16 119.23(16) . . ?
C10 C11 C16 120.63(16) . . ?
C13 C12 C11 120.40(17) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
O10 C13 C12 122.93(16) . . ?
O10 C13 C14 117.52(15) . . ?
C12 C13 C14 119.55(16) . . ?
C9 C14 C13 120.37(16) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
O6 C15 O7 125.13(16) . . ?
O6 C15 C9 118.36(15) . . ?
O7 C15 C9 116.51(15) . . ?
O9 C16 O8 124.30(16) . . ?
O9 C16 C11 119.00(17) . . ?
O8 C16 C11 116.70(16) . . ?
N1 C17 C18 123.2(2) . . ?
N1 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
N1 C21 C20 123.1(2) . . ?
N1 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N2 C22 C23 123.0(2) . . ?
N2 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
N2 C26 C25 123.4(2) . . ?
N2 C26 H26A 118.3 . . ?
C25 C26 H26A 118.3 . . ?
N3 C27 C28 123.5(2) . . ?
N3 C27 H27A 118.3 . . ?
C28 C27 H27A 118.3 . . ?
C27 C28 C29 118.3(2) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
N3 C31 C30 122.1(2) . . ?
N3 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
N4 C32 C33 122.7(2) . . ?
N4 C32 H32A 118.7 . . ?
C33 C32 H32A 118.7 . . ?
C34 C33 C32 118.6(2) . . ?
C34 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
N4 C36 C35 122.3(2) . . ?
N4 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C39 N5 C38 167(6) 2_765 2_765 ?
C39 N5 C37 64(4) 2_765 . ?
C38 N5 C37 122.0(14) 2_765 . ?
C39 N5 C41 172(4) 2_765 . ?
C37 N5 C41 117.4(17) . . ?
C39 N5 C40 48(3) 2_765 2_765 ?
C38 N5 C40 137.6(19) 2_765 2_765 ?
C41 N5 C40 133.3(13) . 2_765 ?
C38 C37 N5 120.0(17) . . ?
C38 C37 C38 96.1(13) . 2_765 ?
C38 C37 H37A 120.0 . . ?
N5 C37 H37A 120.0 . . ?
C38 C37 H37A 143.9 2_765 . ?
C37 C38 C39 119.7(18) . . ?
C37 C38 C37 83.9(13) . 2_765 ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 155.9 2_765 . ?
C40 C39 C38 123.2(19) . . ?
C40 C39 H39A 118.4 . . ?
C38 C39 H39A 118.4 . . ?
C41 C40 C39 114.1(19) . . ?
C41 C40 H40A 122.9 . . ?
C39 C40 H40A 122.9 . . ?
C40 C41 N5 125.5(19) . . ?
C40 C41 H41A 117.3 . . ?
N5 C41 H41A 117.3 . . ?

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
O7 Zn1 O1 C7 -35.1(3) . . . . ?
O8 Zn1 O1 C7 142.5(3) 1_455 . . . ?
N1 Zn1 O1 C7 -126.3(3) . . . . ?
N2 Zn1 O1 C7 53.9(3) . . . . ?
O3 Zn2 O2 C7 175.14(13) 1_655 . . . ?
O6 Zn2 O2 C7 -2.08(17) . . . . ?
N3 Zn2 O2 C7 87.08(15) . . . . ?
N4 Zn2 O2 C7 -95.38(15) . . . . ?
O2 Zn2 O6 C15 -66.9(2) . . . . ?
O3 Zn2 O6 C15 114.97(18) 1_655 . . . ?
N3 Zn2 O6 C15 -156.47(19) . . . . ?
N4 Zn2 O6 C15 25.24(19) . . . . ?
O1 Zn1 O7 C15 -30.19(17) . . . . ?
O8 Zn1 O7 C15 153.60(13) 1_455 . . . ?
N1 Zn1 O7 C15 62.97(15) . . . . ?
N2 Zn1 O7 C15 -121.87(15) . . . . ?
O1 Zn1 N1 C17 -158.80(15) . . . . ?
O7 Zn1 N1 C17 77.37(15) . . . . ?
O8 Zn1 N1 C17 -62.85(15) 1_455 . . . ?
O1 Zn1 N1 C21 18.29(15) . . . . ?
O7 Zn1 N1 C21 -105.54(15) . . . . ?
O8 Zn1 N1 C21 114.24(15) 1_455 . . . ?
O1 Zn1 N2 C26 -137.50(16) . . . . ?
O7 Zn1 N2 C26 -13.75(16) . . . . ?
O8 Zn1 N2 C26 126.67(16) 1_455 . . . ?
O1 Zn1 N2 C22 47.10(16) . . . . ?
O7 Zn1 N2 C22 170.85(16) . . . . ?
O8 Zn1 N2 C22 -48.72(16) 1_455 . . . ?
O2 Zn2 N3 C31 21.36(16) . . . . ?
O3 Zn2 N3 C31 -117.94(16) 1_655 . . . ?
O6 Zn2 N3 C31 145.64(16) . . . . ?
O2 Zn2 N3 C27 -164.72(15) . . . . ?
O3 Zn2 N3 C27 55.98(15) 1_655 . . . ?
O6 Zn2 N3 C27 -40.44(15) . . . . ?
O2 Zn2 N4 C32 -5.67(16) . . . . ?
O3 Zn2 N4 C32 133.61(16) 1_655 . . . ?
O6 Zn2 N4 C32 -130.01(16) . . . . ?
O2 Zn2 N4 C36 176.32(15) . . . . ?
O3 Zn2 N4 C36 -44.39(15) 1_655 . . . ?
O6 Zn2 N4 C36 51.99(15) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 C1 C2 C3 179.92(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C8 179.22(16) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C8 C3 C4 C5 -177.87(17) . . . . ?
C3 C4 C5 O5 178.83(18) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C7 C1 C6 C5 179.47(17) . . . . ?
O5 C5 C6 C1 -179.53(17) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
Zn1 O1 C7 O2 42.1(4) . . . . ?
Zn1 O1 C7 C1 -139.1(2) . . . . ?
Zn2 O2 C7 O1 3.6(3) . . . . ?
Zn2 O2 C7 C1 -175.27(11) . . . . ?
C6 C1 C7 O1 -169.02(17) . . . . ?
C2 C1 C7 O1 10.5(3) . . . . ?
C6 C1 C7 O2 9.9(3) . . . . ?
C2 C1 C7 O2 -170.62(16) . . . . ?
Zn2 O3 C8 O4 2.5(2) 1_455 . . . ?
Zn2 O3 C8 C3 -177.00(12) 1_455 . . . ?
C2 C3 C8 O4 179.52(18) . . . . ?
C4 C3 C8 O4 -1.1(3) . . . . ?
C2 C3 C8 O3 -1.0(3) . . . . ?
C4 C3 C8 O3 178.35(17) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C15 C9 C10 C11 179.95(16) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C9 C10 C11 C16 -176.53(16) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C16 C11 C12 C13 176.51(16) . . . . ?
C11 C12 C13 O10 180.00(17) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C15 C9 C14 C13 178.25(16) . . . . ?
O10 C13 C14 C9 -178.17(16) . . . . ?
C12 C13 C14 C9 1.8(3) . . . . ?
Zn2 O6 C15 O7 57.2(3) . . . . ?
Zn2 O6 C15 C9 -123.79(17) . . . . ?
Zn1 O7 C15 O6 13.2(3) . . . . ?
Zn1 O7 C15 C9 -165.84(11) . . . . ?
C14 C9 C15 O6 -166.91(16) . . . . ?
C10 C9 C15 O6 13.2(2) . . . . ?
C14 C9 C15 O7 12.2(2) . . . . ?
C10 C9 C15 O7 -167.70(16) . . . . ?
Zn1 O8 C16 O9 -6.8(2) 1_655 . . . ?
Zn1 O8 C16 C11 172.61(12) 1_655 . . . ?
C12 C11 C16 O9 -6.5(3) . . . . ?
C10 C11 C16 O9 171.80(17) . . . . ?
C12 C11 C16 O8 174.07(17) . . . . ?
C10 C11 C16 O8 -7.6(3) . . . . ?
C21 N1 C17 C18 -0.7(3) . . . . ?
Zn1 N1 C17 C18 176.52(18) . . . . ?
N1 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C17 N1 C21 C20 0.2(3) . . . . ?
Zn1 N1 C21 C20 -177.00(15) . . . . ?
C19 C20 C21 N1 0.8(3) . . . . ?
C26 N2 C22 C23 -0.1(3) . . . . ?
Zn1 N2 C22 C23 175.59(18) . . . . ?
N2 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C22 N2 C26 C25 -0.2(3) . . . . ?
Zn1 N2 C26 C25 -175.68(16) . . . . ?
C24 C25 C26 N2 0.9(3) . . . . ?
C31 N3 C27 C28 -0.1(3) . . . . ?
Zn2 N3 C27 C28 -174.39(18) . . . . ?
N3 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C27 N3 C31 C30 0.3(3) . . . . ?
Zn2 N3 C31 C30 174.26(18) . . . . ?
C29 C30 C31 N3 -0.5(4) . . . . ?
C36 N4 C32 C33 -1.0(3) . . . . ?
Zn2 N4 C32 C33 -178.99(16) . . . . ?
N4 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C32 N4 C36 C35 1.1(3) . . . . ?
Zn2 N4 C36 C35 179.28(17) . . . . ?
C34 C35 C36 N4 -0.9(4) . . . . ?
C39 N5 C37 C38 -171(4) 2_765 . . . ?
C38 N5 C37 C38 -4(2) 2_765 . . . ?
C41 N5 C37 C38 0.0(3) . . . . ?
C40 N5 C37 C38 -173(4) 2_765 . . . ?
C39 N5 C37 C38 -167(6) 2_765 . . 2_765 ?
C41 N5 C37 C38 4(2) . . . 2_765 ?
C40 N5 C37 C38 -169(6) 2_765 . . 2_765 ?
N5 C37 C38 C39 0.0(3) . . . . ?
C38 C37 C38 C39 -1.6(8) 2_765 . . . ?
N5 C37 C38 C37 1.6(8) . . . 2_765 ?
C38 C37 C38 C37 0.0 2_765 . . 2_765 ?
C37 C38 C39 C40 0.1(7) . . . . ?
C37 C38 C39 C40 -2.7(14) 2_765 . . . ?
C38 C39 C40 C41 -0.1(9) . . . . ?
C39 C40 C41 N5 0.0(9) . . . . ?
C38 N5 C41 C40 145(19) 2_765 . . . ?
C37 N5 C41 C40 0.0(7) . . . . ?
C40 N5 C41 C40 2.8(17) 2_765 . . . ?

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
O5 H5A O9 0.84 1.86 2.7041(18) 179.8 1_465
O10 H10B O4 0.84 1.82 2.6550(18) 171.8 1_645

_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.057


# Attachment '725966new.cif'

#==============================================================================
data_2
_database_code_depnum_ccdc_archive 'CCDC 725966'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H48 N6 O17 Zn4'
_chemical_formula_sum            'C62 H48 N6 O17 Zn4'
_chemical_formula_weight         1410.54

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
_symmetry_space_group_name_Hall  '-C 2yc'

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                   18.1879(6)
_cell_length_b                   10.6838(3)
_cell_length_c                   31.7400(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.899(4)
_cell_angle_gamma                90.00
_cell_volume                     6011.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4254
_cell_measurement_theta_min      2.2224
_cell_measurement_theta_max      29.1201

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_T_max  0.8521
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19334
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.08
_reflns_number_total             6995
_reflns_number_gt                3244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0624P)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         6995
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Zn1 Zn -0.06541(2) 0.93906(5) 0.970233(16) 0.03330(16) Uani 1 1 d . . .
Zn2 Zn 0.17021(4) 0.44121(6) 0.77081(2) 0.0636(2) Uani 1 1 d . . .
O1 O 0.00721(17) 0.8599(3) 0.93762(11) 0.0474(8) Uani 1 1 d . . .
O2 O 0.10230(18) 0.9521(3) 0.98403(12) 0.0562(9) Uani 1 1 d . . .
O3 O 0.17954(19) 0.5745(3) 0.81489(12) 0.0612(10) Uani 1 1 d . . .
O4 O 0.0618(2) 0.6075(4) 0.81897(15) 0.0882(14) Uani 1 1 d . . .
O5 O 0.1414(2) 0.5062(5) 0.71064(16) 0.1046(18) Uani 1 1 d . . .
O6 O 0.1463(3) 0.3048(5) 0.70545(15) 0.1089(19) Uani 1 1 d . . .
O7 O 0.06357(18) 0.0986(3) 0.56366(11) 0.0482(9) Uani 1 1 d . . .
O8 O -0.03058(17) 0.1924(3) 0.51672(10) 0.0496(9) Uani 1 1 d . . .
O1W O 0.0351(3) 0.4844(7) 0.7518(2) 0.062(2) Uani 0.50 1 d P . .
H1A H 0.0560 0.5053 0.7764 0.075 Uiso 0.50 1 calc PR . .
H1B H 0.0266 0.5441 0.7337 0.075 Uiso 0.50 1 d PR . .
N1 N -0.1710(2) 0.8680(4) 0.94675(13) 0.0429(10) Uani 1 1 d . . .
N2 N 0.2867(2) 0.4127(4) 0.78226(15) 0.0595(12) Uani 1 1 d . . .
N3 N 0.1432(2) 0.2797(4) 0.80008(14) 0.0550(11) Uani 1 1 d . . .
C1 C 0.1312(2) 0.8291(4) 0.92852(16) 0.0389(11) Uani 1 1 d . . .
C2 C 0.1075(2) 0.7552(4) 0.89291(15) 0.0386(11) Uani 1 1 d . . .
H2A H 0.0565 0.7362 0.8839 0.046 Uiso 1 1 calc R . .
C3 C 0.1581(2) 0.7076(4) 0.86984(16) 0.0403(11) Uani 1 1 d . . .
C4 C 0.2335(3) 0.7367(5) 0.88344(19) 0.0564(15) Uani 1 1 d . . .
H4A H 0.2680 0.7072 0.8681 0.068 Uiso 1 1 calc R . .
C5 C 0.2582(3) 0.8104(6) 0.9201(2) 0.0711(18) Uani 1 1 d . . .
H5A H 0.3092 0.8295 0.9293 0.085 Uiso 1 1 calc R . .
C6 C 0.2071(3) 0.8556(5) 0.94310(18) 0.0598(16) Uani 1 1 d . . .
H6A H 0.2238 0.9031 0.9680 0.072 Uiso 1 1 calc R . .
C7 C 0.0761(3) 0.8848(4) 0.95215(15) 0.0381(11) Uani 1 1 d . . .
C8 C 0.1294(3) 0.6227(5) 0.83155(16) 0.0461(12) Uani 1 1 d . . .
C9 C 0.0903(2) 0.4168(5) 0.64216(16) 0.0483(13) Uani 1 1 d . . .
C10 C 0.0752(2) 0.3087(5) 0.61860(15) 0.0403(11) Uani 1 1 d . . .
H10A H 0.0915 0.2329 0.6319 0.048 Uiso 1 1 calc R . .
C11 C 0.0366(2) 0.3080(4) 0.57566(14) 0.0317(10) Uani 1 1 d . . .
C12 C 0.0121(3) 0.4219(5) 0.55723(18) 0.0547(14) Uani 1 1 d . . .
H12A H -0.0154 0.4239 0.5288 0.066 Uiso 1 1 calc R . .
C13 C 0.0271(3) 0.5327(5) 0.5797(2) 0.0681(18) Uani 1 1 d . . .
H13A H 0.0117 0.6088 0.5664 0.082 Uiso 1 1 calc R . .
C14 C 0.0658(3) 0.5281(5) 0.6228(2) 0.0731(19) Uani 1 1 d . . .
H14A H 0.0752 0.6019 0.6386 0.088 Uiso 1 1 calc R . .
C15 C 0.1285(3) 0.4070(8) 0.6898(2) 0.0710(19) Uani 1 1 d . . .
C16 C 0.0226(2) 0.1910(4) 0.55053(15) 0.0362(11) Uani 1 1 d . . .
C17 C -0.2292(3) 0.9429(6) 0.9374(2) 0.0728(18) Uani 1 1 d . . .
H17A H -0.2200 1.0285 0.9372 0.087 Uiso 1 1 calc R . .
C18 C -0.3016(4) 0.9048(9) 0.9280(3) 0.119(3) Uani 1 1 d . . .
H18A H -0.3411 0.9617 0.9207 0.143 Uiso 1 1 calc R . .
C19 C -0.3143(4) 0.7846(10) 0.9296(3) 0.130(4) Uani 1 1 d . . .
H19A H -0.3638 0.7562 0.9245 0.155 Uiso 1 1 calc R . .
C20 C -0.2584(5) 0.7023(8) 0.9384(4) 0.162(5) Uani 1 1 d . . .
H20A H -0.2679 0.6169 0.9392 0.194 Uiso 1 1 calc R . .
C21 C -0.1848(4) 0.7484(6) 0.9465(3) 0.107(3) Uani 1 1 d . . .
H21A H -0.1447 0.6924 0.9519 0.128 Uiso 1 1 calc R . .
C22 C 0.3309(4) 0.4498(6) 0.8188(2) 0.084(2) Uani 1 1 d . . .
H22A H 0.3105 0.5010 0.8369 0.101 Uiso 1 1 calc R . .
C23 C 0.4064(4) 0.4164(7) 0.8317(2) 0.094(2) Uani 1 1 d . . .
H23A H 0.4361 0.4439 0.8578 0.113 Uiso 1 1 calc R . .
C24 C 0.4349(4) 0.3424(6) 0.8047(3) 0.086(2) Uani 1 1 d . . .
H24A H 0.4851 0.3173 0.8124 0.103 Uiso 1 1 calc R . .
C25 C 0.3916(4) 0.3053(6) 0.7673(2) 0.0815(19) Uani 1 1 d . . .
H25A H 0.4118 0.2575 0.7482 0.098 Uiso 1 1 calc R . .
C26 C 0.3175(3) 0.3379(6) 0.7573(2) 0.0726(18) Uani 1 1 d . . .
H26A H 0.2870 0.3067 0.7320 0.087 Uiso 1 1 calc R . .
C27 C 0.1880(4) 0.1836(6) 0.8090(3) 0.102(3) Uani 1 1 d . . .
H27A H 0.2361 0.1925 0.8038 0.122 Uiso 1 1 calc R . .
C28 C 0.1717(5) 0.0728(7) 0.8248(3) 0.114(3) Uani 1 1 d . . .
H28A H 0.2067 0.0080 0.8293 0.136 Uiso 1 1 calc R . .
C29 C 0.1052(7) 0.0583(7) 0.8338(4) 0.133(4) Uani 1 1 d . . .
H29A H 0.0930 -0.0154 0.8463 0.160 Uiso 1 1 calc R . .
C30 C 0.0539(5) 0.1547(9) 0.8244(4) 0.153(4) Uani 1 1 d . . .
H30A H 0.0053 0.1465 0.8290 0.183 Uiso 1 1 calc R . .
C31 C 0.0769(4) 0.2639(7) 0.8079(3) 0.108(3) Uani 1 1 d . . .
H31A H 0.0428 0.3300 0.8021 0.129 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 O7 2.019(3) 2_566 ?
Zn1 O1 2.035(3) . ?
Zn1 O8 2.033(3) 6_566 ?
Zn1 N1 2.044(4) . ?
Zn1 O2 2.084(3) 5_577 ?
Zn1 Zn1 2.9866(9) 5_577 ?
Zn2 O3 1.977(4) . ?
Zn2 O5 1.989(5) . ?
Zn2 N3 2.070(4) . ?
Zn2 N2 2.091(4) . ?
Zn2 O1W 2.440(6) . ?
Zn2 C15 2.541(6) . ?
O1 C7 1.264(5) . ?
O2 C7 1.246(5) . ?
O2 Zn1 2.084(3) 5_577 ?
O3 C8 1.261(5) . ?
O4 C8 1.216(6) . ?
O5 C15 1.244(7) . ?
O6 C15 1.213(8) . ?
O7 C16 1.251(5) . ?
O7 Zn1 2.019(3) 2_546 ?
O8 C16 1.274(5) . ?
O8 Zn1 2.033(3) 6_565 ?
O1W O1W 1.255(12) 2_556 ?
O1W H1A 0.8200 . ?
O1W H1B 0.8500 . ?
N1 C21 1.302(7) . ?
N1 C17 1.307(6) . ?
N2 C22 1.315(7) . ?
N2 C26 1.333(7) . ?
N3 C31 1.294(7) . ?
N3 C27 1.302(7) . ?
C1 C2 1.367(6) . ?
C1 C6 1.384(6) . ?
C1 C7 1.501(6) . ?
C2 C3 1.394(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(6) . ?
C3 C8 1.513(7) . ?
C4 C5 1.394(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C9 C14 1.367(7) . ?
C9 C10 1.370(6) . ?
C9 C15 1.519(8) . ?
C10 C11 1.387(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(6) . ?
C11 C16 1.475(6) . ?
C12 C13 1.378(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C17 C18 1.347(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.307(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.327(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.395(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.389(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.352(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.330(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.359(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.345(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.313(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(11) . ?
C29 H29A 0.9300 . ?
C30 C31 1.383(10) . ?
C30 H30A 0.9300 . ?
C31 H31A 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
O7 Zn1 O1 89.43(14) 2_566 . ?
O7 Zn1 O8 158.43(13) 2_566 6_566 ?
O1 Zn1 O8 87.11(13) . 6_566 ?
O7 Zn1 N1 104.18(14) 2_566 . ?
O1 Zn1 N1 108.88(15) . . ?
O8 Zn1 N1 97.08(14) 6_566 . ?
O7 Zn1 O2 86.93(14) 2_566 5_577 ?
O1 Zn1 O2 158.82(13) . 5_577 ?
O8 Zn1 O2 88.65(14) 6_566 5_577 ?
N1 Zn1 O2 92.23(15) . 5_577 ?
O7 Zn1 Zn1 82.16(9) 2_566 5_577 ?
O1 Zn1 Zn1 89.27(9) . 5_577 ?
O8 Zn1 Zn1 76.51(9) 6_566 5_577 ?
N1 Zn1 Zn1 160.61(12) . 5_577 ?
O2 Zn1 Zn1 69.57(9) 5_577 5_577 ?
O3 Zn2 O5 112.98(17) . . ?
O3 Zn2 N3 105.92(17) . . ?
O5 Zn2 N3 133.12(19) . . ?
O3 Zn2 N2 93.34(16) . . ?
O5 Zn2 N2 104.93(19) . . ?
N3 Zn2 N2 97.69(18) . . ?
O3 Zn2 O1W 87.8(2) . . ?
O5 Zn2 O1W 70.2(2) . . ?
N3 Zn2 O1W 86.6(2) . . ?
N2 Zn2 O1W 175.0(2) . . ?
O3 Zn2 C15 141.2(2) . . ?
O5 Zn2 C15 28.7(2) . . ?
N3 Zn2 C15 106.7(2) . . ?
N2 Zn2 C15 102.53(18) . . ?
O1W Zn2 C15 73.7(2) . . ?
C7 O1 Zn1 115.5(3) . . ?
C7 O2 Zn1 139.8(3) . 5_577 ?
C8 O3 Zn2 129.4(3) . . ?
C15 O5 Zn2 101.0(5) . . ?
C16 O7 Zn1 124.6(3) . 2_546 ?
C16 O8 Zn1 131.1(3) . 6_565 ?
O1W O1W Zn2 165.8(6) 2_556 . ?
O1W O1W H1A 109.5 2_556 . ?
Zn2 O1W H1A 65.6 . . ?
O1W O1W H1B 84.9 2_556 . ?
Zn2 O1W H1B 109.3 . . ?
H1A O1W H1B 114.5 . . ?
C21 N1 C17 117.0(5) . . ?
C21 N1 Zn1 122.1(4) . . ?
C17 N1 Zn1 120.2(4) . . ?
C22 N2 C26 116.7(5) . . ?
C22 N2 Zn2 120.4(4) . . ?
C26 N2 Zn2 121.9(4) . . ?
C31 N3 C27 114.9(6) . . ?
C31 N3 Zn2 121.3(4) . . ?
C27 N3 Zn2 123.6(4) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 C7 121.3(4) . . ?
C6 C1 C7 118.6(4) . . ?
C1 C2 C3 121.4(4) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 C8 121.8(4) . . ?
C2 C3 C8 119.4(4) . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
O2 C7 O1 125.9(4) . . ?
O2 C7 C1 117.3(4) . . ?
O1 C7 C1 116.9(4) . . ?
O4 C8 O3 125.5(5) . . ?
O4 C8 C3 119.1(4) . . ?
O3 C8 C3 115.5(5) . . ?
C14 C9 C10 118.8(5) . . ?
C14 C9 C15 122.6(5) . . ?
C10 C9 C15 118.5(5) . . ?
C9 C10 C11 122.4(5) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C12 C11 C10 117.2(4) . . ?
C12 C11 C16 121.2(4) . . ?
C10 C11 C16 121.6(4) . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C9 C14 C13 121.1(5) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O6 C15 O5 123.1(6) . . ?
O6 C15 C9 119.4(6) . . ?
O5 C15 C9 117.4(7) . . ?
O6 C15 Zn2 73.9(4) . . ?
O5 C15 Zn2 50.2(3) . . ?
C9 C15 Zn2 164.6(5) . . ?
O7 C16 O8 125.0(4) . . ?
O7 C16 C11 118.1(4) . . ?
O8 C16 C11 116.9(4) . . ?
N1 C17 C18 124.6(6) . . ?
N1 C17 H17A 117.7 . . ?
C18 C17 H17A 117.7 . . ?
C19 C18 C17 117.4(7) . . ?
C19 C18 H18A 121.3 . . ?
C17 C18 H18A 121.3 . . ?
C18 C19 C20 121.7(7) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C19 C20 C21 117.6(7) . . ?
C19 C20 H20A 121.2 . . ?
C21 C20 H20A 121.2 . . ?
N1 C21 C20 121.6(7) . . ?
N1 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
N2 C22 C23 123.5(6) . . ?
N2 C22 H22A 118.2 . . ?
C23 C22 H22A 118.2 . . ?
C24 C23 C22 117.2(7) . . ?
C24 C23 H23A 121.4 . . ?
C22 C23 H23A 121.4 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
N2 C26 C25 122.8(6) . . ?
N2 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
N3 C27 C28 126.5(7) . . ?
N3 C27 H27A 116.7 . . ?
C28 C27 H27A 116.7 . . ?
C29 C28 C27 118.4(8) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C28 C29 C30 118.5(8) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
C29 C30 C31 117.7(8) . . ?
C29 C30 H30A 121.1 . . ?
C31 C30 H30A 121.1 . . ?
N3 C31 C30 123.8(7) . . ?
N3 C31 H31A 118.1 . . ?
C30 C31 H31A 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn1 O1 C7 82.9(3) 2_566 . . . ?
O8 Zn1 O1 C7 -75.8(3) 6_566 . . . ?
N1 Zn1 O1 C7 -172.3(3) . . . . ?
O2 Zn1 O1 C7 2.9(6) 5_577 . . . ?
Zn1 Zn1 O1 C7 0.7(3) 5_577 . . . ?
O5 Zn2 O3 C8 86.1(5) . . . . ?
N3 Zn2 O3 C8 -67.1(5) . . . . ?
N2 Zn2 O3 C8 -166.1(5) . . . . ?
O1W Zn2 O3 C8 18.7(5) . . . . ?
C15 Zn2 O3 C8 79.1(5) . . . . ?
O3 Zn2 O5 C15 -170.8(3) . . . . ?
N3 Zn2 O5 C15 -27.2(5) . . . . ?
N2 Zn2 O5 C15 88.9(4) . . . . ?
O1W Zn2 O5 C15 -92.2(4) . . . . ?
O3 Zn2 O1W O1W -96(3) . . . 2_556 ?
O5 Zn2 O1W O1W 148(3) . . . 2_556 ?
N3 Zn2 O1W O1W 10(3) . . . 2_556 ?
C15 Zn2 O1W O1W 118(3) . . . 2_556 ?
O7 Zn1 N1 C21 151.4(6) 2_566 . . . ?
O1 Zn1 N1 C21 57.1(6) . . . . ?
O8 Zn1 N1 C21 -32.3(6) 6_566 . . . ?
O2 Zn1 N1 C21 -121.2(6) 5_577 . . . ?
Zn1 Zn1 N1 C21 -101.5(6) 5_577 . . . ?
O7 Zn1 N1 C17 -38.9(5) 2_566 . . . ?
O1 Zn1 N1 C17 -133.3(4) . . . . ?
O8 Zn1 N1 C17 137.4(4) 6_566 . . . ?
O2 Zn1 N1 C17 48.4(5) 5_577 . . . ?
Zn1 Zn1 N1 C17 68.1(6) 5_577 . . . ?
O3 Zn2 N2 C22 20.1(5) . . . . ?
O5 Zn2 N2 C22 135.0(5) . . . . ?
N3 Zn2 N2 C22 -86.5(5) . . . . ?
C15 Zn2 N2 C22 164.5(5) . . . . ?
O3 Zn2 N2 C26 -172.4(5) . . . . ?
O5 Zn2 N2 C26 -57.5(5) . . . . ?
N3 Zn2 N2 C26 81.1(5) . . . . ?
C15 Zn2 N2 C26 -28.0(5) . . . . ?
O3 Zn2 N3 C31 72.5(6) . . . . ?
O5 Zn2 N3 C31 -73.0(6) . . . . ?
N2 Zn2 N3 C31 168.2(6) . . . . ?
O1W Zn2 N3 C31 -14.3(6) . . . . ?
C15 Zn2 N3 C31 -86.2(6) . . . . ?
O3 Zn2 N3 C27 -113.0(6) . . . . ?
O5 Zn2 N3 C27 101.6(6) . . . . ?
N2 Zn2 N3 C27 -17.2(6) . . . . ?
O1W Zn2 N3 C27 160.3(6) . . . . ?
C15 Zn2 N3 C27 88.4(6) . . . . ?
C6 C1 C2 C3 -1.7(7) . . . . ?
C7 C1 C2 C3 177.3(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C8 177.9(4) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C8 C3 C4 C5 -176.9(5) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C2 C1 C6 C5 2.6(8) . . . . ?
C7 C1 C6 C5 -176.4(5) . . . . ?
C4 C5 C6 C1 -1.6(9) . . . . ?
Zn1 O2 C7 O1 -1.7(8) 5_577 . . . ?
Zn1 O2 C7 C1 177.6(3) 5_577 . . . ?
Zn1 O1 C7 O2 0.1(6) . . . . ?
Zn1 O1 C7 C1 -179.3(3) . . . . ?
C2 C1 C7 O2 -179.3(4) . . . . ?
C6 C1 C7 O2 -0.3(7) . . . . ?
C2 C1 C7 O1 0.2(7) . . . . ?
C6 C1 C7 O1 179.1(4) . . . . ?
Zn2 O3 C8 O4 -11.0(8) . . . . ?
Zn2 O3 C8 C3 170.1(3) . . . . ?
C4 C3 C8 O4 -174.6(5) . . . . ?
C2 C3 C8 O4 7.3(7) . . . . ?
C4 C3 C8 O3 4.3(7) . . . . ?
C2 C3 C8 O3 -173.8(4) . . . . ?
C14 C9 C10 C11 0.6(7) . . . . ?
C15 C9 C10 C11 176.0(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C9 C10 C11 C16 178.4(4) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C16 C11 C12 C13 -177.4(5) . . . . ?
C11 C12 C13 C14 -2.4(9) . . . . ?
C10 C9 C14 C13 -0.9(9) . . . . ?
C15 C9 C14 C13 -176.1(6) . . . . ?
C12 C13 C14 C9 1.7(10) . . . . ?
Zn2 O5 C15 O6 -12.7(8) . . . . ?
Zn2 O5 C15 C9 168.9(4) . . . . ?
C14 C9 C15 O6 177.2(6) . . . . ?
C10 C9 C15 O6 1.9(9) . . . . ?
C14 C9 C15 O5 -4.3(8) . . . . ?
C10 C9 C15 O5 -179.6(5) . . . . ?
C14 C9 C15 Zn2 30(2) . . . . ?
C10 C9 C15 Zn2 -145.7(16) . . . . ?
O3 Zn2 C15 O6 -177.5(4) . . . . ?
O5 Zn2 C15 O6 169.0(7) . . . . ?
N3 Zn2 C15 O6 -31.4(5) . . . . ?
N2 Zn2 C15 O6 70.7(4) . . . . ?
O1W Zn2 C15 O6 -112.7(5) . . . . ?
O3 Zn2 C15 O5 13.6(5) . . . . ?
N3 Zn2 C15 O5 159.6(4) . . . . ?
N2 Zn2 C15 O5 -98.3(4) . . . . ?
O1W Zn2 C15 O5 78.3(4) . . . . ?
O3 Zn2 C15 C9 -26.6(19) . . . . ?
O5 Zn2 C15 C9 -40.2(17) . . . . ?
N3 Zn2 C15 C9 119.5(18) . . . . ?
N2 Zn2 C15 C9 -138.4(18) . . . . ?
O1W Zn2 C15 C9 38.2(17) . . . . ?
Zn1 O7 C16 O8 9.7(6) 2_546 . . . ?
Zn1 O7 C16 C11 -170.0(3) 2_546 . . . ?
Zn1 O8 C16 O7 -4.7(7) 6_565 . . . ?
Zn1 O8 C16 C11 174.9(3) 6_565 . . . ?
C12 C11 C16 O7 159.1(4) . . . . ?
C10 C11 C16 O7 -20.4(6) . . . . ?
C12 C11 C16 O8 -20.6(6) . . . . ?
C10 C11 C16 O8 159.9(4) . . . . ?
C21 N1 C17 C18 0.6(11) . . . . ?
Zn1 N1 C17 C18 -169.5(7) . . . . ?
N1 C17 C18 C19 2.0(15) . . . . ?
C17 C18 C19 C20 -2.6(17) . . . . ?
C18 C19 C20 C21 0.8(18) . . . . ?
C17 N1 C21 C20 -2.6(12) . . . . ?
Zn1 N1 C21 C20 167.4(7) . . . . ?
C19 C20 C21 N1 1.9(16) . . . . ?
C26 N2 C22 C23 1.0(10) . . . . ?
Zn2 N2 C22 C23 169.1(6) . . . . ?
N2 C22 C23 C24 0.3(11) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
C23 C24 C25 C26 -2.9(11) . . . . ?
C22 N2 C26 C25 -3.3(9) . . . . ?
Zn2 N2 C26 C25 -171.2(5) . . . . ?
C24 C25 C26 N2 4.4(11) . . . . ?
C31 N3 C27 C28 0.3(12) . . . . ?
Zn2 N3 C27 C28 -174.5(7) . . . . ?
N3 C27 C28 C29 -2.2(16) . . . . ?
C27 C28 C29 C30 3.5(17) . . . . ?
C28 C29 C30 C31 -3.2(17) . . . . ?
C27 N3 C31 C30 0.0(13) . . . . ?
Zn2 N3 C31 C30 175.1(8) . . . . ?
C29 C30 C31 N3 1.4(16) . . . . ?

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
O1W H1A O4 0.82 1.72 2.459(8) 148.7 .
O1W H1A O3 0.82 2.42 3.081(7) 138.2 .
O1W H1B O4 0.85 2.15 2.848(7) 138.8 2_556

_diffrn_measured_fraction_theta_max 0.867
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.114

# Attachment '3.cif'

data_y3
_database_code_depnum_ccdc_archive 'CCDC 725967'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 N2 O4 Zn'
_chemical_formula_sum            'C22 H22 N2 O4 Zn'
_chemical_formula_weight         443.79

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/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   7.4965(2)
_cell_length_b                   15.5495(4)
_cell_length_c                   18.1063(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.516(2)
_cell_angle_gamma                90.00
_cell_volume                     2087.32(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_T_max  0.7772
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12829
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         29.07
_reflns_number_total             4874
_reflns_number_gt                3210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0364P)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         4874
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_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
Zn1 Zn 0.34750(3) 0.813196(16) 0.124669(11) 0.02714(8) Uani 1 1 d . . .
O1 O 0.51673(18) 0.80579(9) 0.21728(7) 0.0296(3) Uani 1 1 d . . .
O2 O 0.6919(2) 0.90010(10) 0.16943(7) 0.0399(4) Uani 1 1 d . . .
O3 O 0.6704(2) 0.71531(11) 0.48258(8) 0.0467(5) Uani 1 1 d . . .
O4 O 0.94234(18) 0.74489(9) 0.54308(6) 0.0294(3) Uani 1 1 d . . .
N1 N 0.1357(2) 0.74867(11) 0.16116(8) 0.0294(4) Uani 1 1 d . . .
N2 N 0.2603(2) 0.93612(11) 0.10235(8) 0.0306(4) Uani 1 1 d . . .
C1 C 0.7805(3) 0.85342(12) 0.29472(9) 0.0225(4) Uani 1 1 d . . .
C2 C 0.7437(3) 0.80189(12) 0.35377(9) 0.0239(4) Uani 1 1 d . . .
H2A H 0.6378 0.7675 0.3486 0.029 Uiso 1 1 calc R . .
C3 C 0.8632(3) 0.80127(12) 0.42028(9) 0.0225(4) Uani 1 1 d . . .
C4 C 1.0195(3) 0.84999(13) 0.42730(10) 0.0234(4) Uani 1 1 d . . .
H4A H 1.1017 0.8475 0.4725 0.028 Uiso 1 1 calc R . .
C5 C 1.0589(3) 0.90277(12) 0.36922(9) 0.0227(4) Uani 1 1 d . . .
C6 C 0.9356(3) 0.90345(13) 0.30369(10) 0.0248(4) Uani 1 1 d . . .
H6A H 0.9584 0.9394 0.2637 0.030 Uiso 1 1 calc R . .
C7 C 0.6563(3) 0.85438(14) 0.22142(10) 0.0269(5) Uani 1 1 d . . .
C8 C 0.8197(3) 0.74965(13) 0.48545(10) 0.0274(5) Uani 1 1 d . . .
C9 C 1.2285(3) 0.95942(14) 0.37962(10) 0.0295(5) Uani 1 1 d . . .
C10 C 1.1849(4) 1.04331(17) 0.41474(18) 0.0726(9) Uani 1 1 d . . .
H10A H 1.2930 1.0795 0.4228 0.109 Uiso 1 1 calc R . .
H10B H 1.1438 1.0319 0.4627 0.109 Uiso 1 1 calc R . .
H10C H 1.0895 1.0730 0.3815 0.109 Uiso 1 1 calc R . .
C11 C 1.2969(4) 0.9759(2) 0.30573(13) 0.0711(10) Uani 1 1 d . . .
H11A H 1.4139 1.0051 0.3152 0.107 Uiso 1 1 calc R . .
H11B H 1.2104 1.0122 0.2739 0.107 Uiso 1 1 calc R . .
H11C H 1.3104 0.9210 0.2805 0.107 Uiso 1 1 calc R . .
C12 C 1.3827(3) 0.9152(2) 0.42941(16) 0.0666(9) Uani 1 1 d . . .
H12A H 1.4936 0.9487 0.4298 0.100 Uiso 1 1 calc R . .
H12B H 1.4000 0.8574 0.4102 0.100 Uiso 1 1 calc R . .
H12C H 1.3538 0.9111 0.4803 0.100 Uiso 1 1 calc R . .
C13 C -0.0234(3) 0.73267(16) 0.11796(11) 0.0376(5) Uani 1 1 d . . .
H13A H -0.0406 0.7531 0.0680 0.045 Uiso 1 1 calc R . .
C14 C -0.1613(3) 0.68847(16) 0.14256(13) 0.0431(6) Uani 1 1 d . . .
H14A H -0.2715 0.6793 0.1102 0.052 Uiso 1 1 calc R . .
C15 C -0.1388(3) 0.65760(15) 0.21407(13) 0.0437(6) Uani 1 1 d . . .
H15A H -0.2319 0.6261 0.2322 0.052 Uiso 1 1 calc R . .
C16 C 0.0234(3) 0.67355(16) 0.25926(13) 0.0436(6) Uani 1 1 d . . .
H16A H 0.0428 0.6534 0.3093 0.052 Uiso 1 1 calc R . .
C17 C 0.1555(3) 0.71841(14) 0.23154(10) 0.0342(5) Uani 1 1 d . . .
H17A H 0.2661 0.7287 0.2633 0.041 Uiso 1 1 calc R . .
C18 C 0.3706(3) 0.99248(14) 0.07678(11) 0.0366(5) Uani 1 1 d . . .
H18A H 0.4891 0.9745 0.0713 0.044 Uiso 1 1 calc R . .
C19 C 0.3192(3) 1.07636(15) 0.05777(12) 0.0456(6) Uani 1 1 d . . .
H19A H 0.3997 1.1146 0.0385 0.055 Uiso 1 1 calc R . .
C20 C 0.1492(4) 1.10275(17) 0.06751(12) 0.0476(7) Uani 1 1 d . . .
H20A H 0.1114 1.1602 0.0561 0.057 Uiso 1 1 calc R . .
C21 C 0.0350(3) 1.04531(17) 0.09380(12) 0.0459(6) Uani 1 1 d . . .
H21A H -0.0830 1.0624 0.1009 0.055 Uiso 1 1 calc R . .
C22 C 0.0936(3) 0.96224(15) 0.10991(10) 0.0367(5) Uani 1 1 d . . .
H22A H 0.0130 0.9222 0.1269 0.044 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 O1 1.9505(12) . ?
Zn1 O4 1.9530(12) 4_575 ?
Zn1 N2 2.0409(18) . ?
Zn1 N1 2.0676(17) . ?
O1 C7 1.284(2) . ?
O2 C7 1.240(2) . ?
O3 C8 1.234(2) . ?
O4 C8 1.286(2) . ?
O4 Zn1 1.9530(12) 4_676 ?
N1 C17 1.346(2) . ?
N1 C13 1.349(3) . ?
N2 C18 1.334(3) . ?
N2 C22 1.340(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.396(3) . ?
C1 C7 1.504(2) . ?
C2 C3 1.391(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(3) . ?
C3 C8 1.502(3) . ?
C4 C5 1.400(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(2) . ?
C5 C9 1.535(3) . ?
C6 H6A 0.9500 . ?
C9 C10 1.508(3) . ?
C9 C12 1.521(3) . ?
C9 C11 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.369(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.371(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?

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 Zn1 O4 111.08(5) . 4_575 ?
O1 Zn1 N2 111.96(6) . . ?
O4 Zn1 N2 115.15(6) 4_575 . ?
O1 Zn1 N1 97.42(6) . . ?
O4 Zn1 N1 113.59(6) 4_575 . ?
N2 Zn1 N1 106.21(7) . . ?
C7 O1 Zn1 115.86(12) . . ?
C8 O4 Zn1 110.11(12) . 4_676 ?
C17 N1 C13 116.66(19) . . ?
C17 N1 Zn1 119.34(14) . . ?
C13 N1 Zn1 123.99(14) . . ?
C18 N2 C22 118.13(19) . . ?
C18 N2 Zn1 119.17(14) . . ?
C22 N2 Zn1 122.66(16) . . ?
C6 C1 C2 119.29(17) . . ?
C6 C1 C7 119.73(16) . . ?
C2 C1 C7 120.97(18) . . ?
C3 C2 C1 119.48(18) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 120.22(16) . . ?
C4 C3 C8 119.95(16) . . ?
C2 C3 C8 119.80(17) . . ?
C3 C4 C5 121.45(17) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 117.22(18) . . ?
C6 C5 C9 122.25(16) . . ?
C4 C5 C9 120.49(16) . . ?
C1 C6 C5 122.30(17) . . ?
C1 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
O2 C7 O1 123.94(17) . . ?
O2 C7 C1 120.06(19) . . ?
O1 C7 C1 116.00(16) . . ?
O3 C8 O4 122.93(17) . . ?
O3 C8 C3 119.94(17) . . ?
O4 C8 C3 117.12(17) . . ?
C10 C9 C12 109.5(2) . . ?
C10 C9 C11 110.3(2) . . ?
C12 C9 C11 105.8(2) . . ?
C10 C9 C5 108.70(18) . . ?
C12 C9 C5 110.86(17) . . ?
C11 C9 C5 111.65(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.3(2) . . ?
N1 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 118.1(2) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
N1 C17 C16 122.8(2) . . ?
N1 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
N2 C18 C19 122.7(2) . . ?
N2 C18 H18A 118.7 . . ?
C19 C18 H18A 118.7 . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.2(2) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N2 C22 C21 122.3(2) . . ?
N2 C22 H22A 118.9 . . ?
C21 C22 H22A 118.9 . . ?

_diffrn_measured_fraction_theta_max 0.870
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.053

# Attachment '4.cif'

data_y4
_database_code_depnum_ccdc_archive 'CCDC 725968'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Mn N2 O4'
_chemical_formula_sum            'C22 H22 Mn N2 O4'
_chemical_formula_weight         433.36

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'
Mn Mn 0.3368 0.7283 '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/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.8673(3)
_cell_length_b                   15.6848(4)
_cell_length_c                   13.2389(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.342(2)
_cell_angle_gamma                90.00
_cell_volume                     2040.04(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12046
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         29.20
_reflns_number_total             4736
_reflns_number_gt                3157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0616P)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         4736
_refine_ls_number_parameters     281
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.116
_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
Mn1 Mn 0.44109(3) 0.12700(2) 0.53753(2) 0.02222(12) Uani 1 1 d . . .
O1 O 0.55377(16) 0.13187(9) 0.40695(11) 0.0272(4) Uani 1 1 d . . .
O2 O 0.55754(18) -0.00848(9) 0.38912(12) 0.0338(4) Uani 1 1 d . . .
O3 O 0.81102(18) 0.30644(9) 0.16069(12) 0.0345(4) Uani 1 1 d . . .
O4 O 0.87982(18) 0.23907(10) 0.02901(12) 0.0337(4) Uani 1 1 d . . .
N1 N 0.6356(2) 0.16177(13) 0.63758(14) 0.0320(5) Uani 1 1 d . . .
N2 N 0.2427(2) 0.09085(14) 0.44513(15) 0.0390(5) Uani 1 1 d D . .
C1 C 0.6471(2) 0.07466(13) 0.26225(15) 0.0216(5) Uani 1 1 d . . .
C2 C 0.6944(2) 0.15319(14) 0.23141(16) 0.0219(5) Uani 1 1 d . . .
H2A H 0.6835 0.2023 0.2705 0.026 Uiso 1 1 calc R . .
C3 C 0.7583(2) 0.15825(14) 0.14191(16) 0.0242(5) Uani 1 1 d . . .
C4 C 0.7692(2) 0.08536(14) 0.08344(16) 0.0273(5) Uani 1 1 d . . .
H4A H 0.8110 0.0896 0.0227 0.033 Uiso 1 1 calc R . .
C5 C 0.7205(2) 0.00662(14) 0.11147(16) 0.0249(5) Uani 1 1 d . . .
C6 C 0.6622(2) 0.00286(13) 0.20328(16) 0.0235(5) Uani 1 1 d . . .
H6A H 0.6321 -0.0501 0.2259 0.028 Uiso 1 1 calc R . .
C7 C 0.5823(2) 0.06548(14) 0.36022(16) 0.0225(5) Uani 1 1 d . . .
C8 C 0.8197(2) 0.23995(14) 0.10972(16) 0.0259(5) Uani 1 1 d . . .
C9 C 0.7362(3) -0.07370(15) 0.04780(18) 0.0339(6) Uani 1 1 d . . .
C10 C 0.8658(5) -0.1167(3) 0.0884(5) 0.133(2) Uani 1 1 d . . .
H10A H 0.9430 -0.0830 0.0716 0.199 Uiso 1 1 calc R . .
H10B H 0.8705 -0.1729 0.0583 0.199 Uiso 1 1 calc R . .
H10C H 0.8678 -0.1221 0.1615 0.199 Uiso 1 1 calc R . .
C11 C 0.6229(4) -0.1361(2) 0.0590(3) 0.0944(16) Uani 1 1 d . . .
H11A H 0.5361 -0.1087 0.0401 0.142 Uiso 1 1 calc R . .
H11B H 0.6263 -0.1550 0.1290 0.142 Uiso 1 1 calc R . .
H11C H 0.6332 -0.1848 0.0153 0.142 Uiso 1 1 calc R . .
C12 C 0.7373(7) -0.0538(2) -0.0623(3) 0.142(3) Uani 1 1 d . . .
H12A H 0.6505 -0.0292 -0.0875 0.213 Uiso 1 1 calc R . .
H12B H 0.7525 -0.1058 -0.0993 0.213 Uiso 1 1 calc R . .
H12C H 0.8097 -0.0135 -0.0716 0.213 Uiso 1 1 calc R . .
C13 C 0.7538(3) 0.1783(2) 0.6025(2) 0.0493(7) Uani 1 1 d . . .
H13A H 0.7617 0.1711 0.5328 0.059 Uiso 1 1 calc R . .
C14 C 0.8666(3) 0.2057(2) 0.6640(3) 0.0636(9) Uani 1 1 d . . .
H14A H 0.9496 0.2160 0.6366 0.076 Uiso 1 1 calc R . .
C15 C 0.8553(3) 0.21771(18) 0.7661(2) 0.0546(8) Uani 1 1 d . . .
H15A H 0.9293 0.2377 0.8094 0.066 Uiso 1 1 calc R . .
C16 C 0.7360(3) 0.2002(2) 0.8015(2) 0.0660(10) Uani 1 1 d . . .
H16A H 0.7256 0.2061 0.8711 0.079 Uiso 1 1 calc R . .
C17 C 0.6292(3) 0.1735(2) 0.7360(2) 0.0590(9) Uani 1 1 d . . .
H17A H 0.5458 0.1627 0.7626 0.071 Uiso 1 1 calc R . .
C18 C 0.2370(7) 0.0368(3) 0.3708(4) 0.0325(11) Uani 0.516(3) 1 d PD A -1
H18A H 0.3151 0.0036 0.3648 0.039 Uiso 0.516(3) 1 calc PR A -1
C19 C 0.1286(8) 0.0232(5) 0.2998(6) 0.0544(13) Uani 0.516(3) 1 d PD A -1
H19A H 0.1343 -0.0166 0.2473 0.065 Uiso 0.516(3) 1 calc PR A -1
C20 C 0.0121(6) 0.0688(4) 0.3077(4) 0.0507(13) Uani 0.516(3) 1 d PD A -1
H20A H -0.0655 0.0586 0.2625 0.061 Uiso 0.516(3) 1 calc PR A -1
C21 C 0.0094(5) 0.1287(4) 0.3807(5) 0.0642(13) Uani 0.516(3) 1 d PD A -1
H21A H -0.0695 0.1612 0.3866 0.077 Uiso 0.516(3) 1 calc PR A -1
C22 C 0.1254(5) 0.1415(3) 0.4473(4) 0.0507(11) Uani 0.516(3) 1 d PD A -1
H22A H 0.1253 0.1856 0.4954 0.061 Uiso 0.516(3) 1 calc PR A -1
C18' C 0.2300(8) 0.0699(3) 0.3486(5) 0.0325(11) Uani 0.484(3) 1 d PD A -2
H18B H 0.3051 0.0761 0.3104 0.039 Uiso 0.484(3) 1 calc PR A -2
C19' C 0.1091(8) 0.0392(4) 0.3022(7) 0.0544(13) Uani 0.484(3) 1 d PD A -2
H19B H 0.1046 0.0232 0.2335 0.065 Uiso 0.484(3) 1 calc PR A -2
C20' C -0.0036(7) 0.0315(4) 0.3527(4) 0.0507(13) Uani 0.484(3) 1 d PD A -2
H20B H -0.0872 0.0138 0.3195 0.061 Uiso 0.484(3) 1 calc PR A -2
C21' C 0.0096(6) 0.0505(4) 0.4534(5) 0.0642(13) Uani 0.484(3) 1 d PD A -2
H21B H -0.0657 0.0458 0.4917 0.077 Uiso 0.484(3) 1 calc PR A -2
C22' C 0.1332(5) 0.0764(3) 0.4986(4) 0.0507(11) Uani 0.484(3) 1 d PD A -2
H22B H 0.1430 0.0846 0.5692 0.061 Uiso 0.484(3) 1 calc PR A -2


_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
Mn1 O2 2.0968(15) 3_656 ?
Mn1 O1 2.1420(14) . ?
Mn1 O4 2.1859(16) 4_566 ?
Mn1 N2 2.281(2) . ?
Mn1 N1 2.294(2) . ?
Mn1 O3 2.4052(15) 4_566 ?
Mn1 C8 2.630(2) 4_566 ?
O1 C7 1.257(2) . ?
O2 C7 1.253(3) . ?
O2 Mn1 2.0968(15) 3_656 ?
O3 C8 1.249(3) . ?
O3 Mn1 2.4052(15) 4_665 ?
O4 C8 1.269(3) . ?
O4 Mn1 2.1859(16) 4_665 ?
N1 C13 1.320(3) . ?
N1 C17 1.323(3) . ?
N2 C18 1.296(6) . ?
N2 C18' 1.314(6) . ?
N2 C22' 1.365(5) . ?
N2 C22 1.406(5) . ?
C1 C6 1.386(3) . ?
C1 C2 1.392(3) . ?
C1 C7 1.505(3) . ?
C2 C3 1.395(3) . ?
C2 H2A 0.9400 . ?
C3 C4 1.390(3) . ?
C3 C8 1.496(3) . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9400 . ?
C5 C6 1.394(3) . ?
C5 C9 1.532(3) . ?
C6 H6A 0.9400 . ?
C8 Mn1 2.630(2) 4_665 ?
C9 C12 1.492(4) . ?
C9 C10 1.501(5) . ?
C9 C11 1.503(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.386(4) . ?
C13 H13A 0.9400 . ?
C14 C15 1.379(4) . ?
C14 H14A 0.9400 . ?
C15 C16 1.336(4) . ?
C15 H15A 0.9400 . ?
C16 C17 1.367(4) . ?
C16 H16A 0.9400 . ?
C17 H17A 0.9400 . ?
C18 C19 1.373(8) . ?
C18 H18A 0.9400 . ?
C19 C20 1.366(7) . ?
C19 H19A 0.9400 . ?
C20 C21 1.351(6) . ?
C20 H20A 0.9400 . ?
C21 C22 1.393(6) . ?
C21 H21A 0.9400 . ?
C22 H22A 0.9400 . ?
C18' C19' 1.377(8) . ?
C18' H18B 0.9400 . ?
C19' C20' 1.355(8) . ?
C19' H19B 0.9400 . ?
C20' C21' 1.361(7) . ?
C20' H20B 0.9400 . ?
C21' C22' 1.369(7) . ?
C21' H21B 0.9400 . ?
C22' H22B 0.9400 . ?

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
O2 Mn1 O1 115.08(6) 3_656 . ?
O2 Mn1 O4 149.96(6) 3_656 4_566 ?
O1 Mn1 O4 94.93(5) . 4_566 ?
O2 Mn1 N2 89.78(8) 3_656 . ?
O1 Mn1 N2 93.44(6) . . ?
O4 Mn1 N2 89.53(7) 4_566 . ?
O2 Mn1 N1 88.53(7) 3_656 . ?
O1 Mn1 N1 89.33(6) . . ?
O4 Mn1 N1 90.79(7) 4_566 . ?
N2 Mn1 N1 177.17(7) . . ?
O2 Mn1 O3 92.96(6) 3_656 4_566 ?
O1 Mn1 O3 151.82(5) . 4_566 ?
O4 Mn1 O3 57.00(5) 4_566 4_566 ?
N2 Mn1 O3 89.20(7) . 4_566 ?
N1 Mn1 O3 88.62(7) . 4_566 ?
O2 Mn1 C8 121.25(6) 3_656 4_566 ?
O1 Mn1 C8 123.58(6) . 4_566 ?
O4 Mn1 C8 28.72(6) 4_566 4_566 ?
N2 Mn1 C8 89.72(7) . 4_566 ?
N1 Mn1 C8 89.22(8) . 4_566 ?
O3 Mn1 C8 28.29(6) 4_566 4_566 ?
C7 O1 Mn1 121.65(13) . . ?
C7 O2 Mn1 165.81(17) . 3_656 ?
C8 O3 Mn1 85.89(12) . 4_665 ?
C8 O4 Mn1 95.44(13) . 4_665 ?
C13 N1 C17 116.3(2) . . ?
C13 N1 Mn1 124.21(17) . . ?
C17 N1 Mn1 119.21(18) . . ?
C18 N2 C22' 107.8(4) . . ?
C18' N2 C22' 117.0(4) . . ?
C18 N2 C22 114.0(4) . . ?
C18' N2 C22 99.0(4) . . ?
C22' N2 C22 52.4(3) . . ?
C18 N2 Mn1 123.0(3) . . ?
C18' N2 Mn1 125.7(4) . . ?
C22' N2 Mn1 116.4(3) . . ?
C22 N2 Mn1 121.0(3) . . ?
C6 C1 C2 119.82(19) . . ?
C6 C1 C7 118.94(18) . . ?
C2 C1 C7 121.23(18) . . ?
C1 C2 C3 119.33(19) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 C8 119.44(18) . . ?
C2 C3 C8 121.16(19) . . ?
C5 C4 C3 122.42(19) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 116.88(19) . . ?
C4 C5 C9 121.97(18) . . ?
C6 C5 C9 121.08(19) . . ?
C1 C6 C5 122.10(19) . . ?
C1 C6 H6A 118.9 . . ?
C5 C6 H6A 118.9 . . ?
O2 C7 O1 123.92(19) . . ?
O2 C7 C1 117.54(19) . . ?
O1 C7 C1 118.53(18) . . ?
O3 C8 O4 121.6(2) . . ?
O3 C8 C3 120.74(19) . . ?
O4 C8 C3 117.62(19) . . ?
O3 C8 Mn1 65.82(11) . 4_665 ?
O4 C8 Mn1 55.84(11) . 4_665 ?
C3 C8 Mn1 173.35(16) . 4_665 ?
C12 C9 C10 111.1(4) . . ?
C12 C9 C11 107.8(3) . . ?
C10 C9 C11 106.8(3) . . ?
C12 C9 C5 112.1(2) . . ?
C10 C9 C5 107.4(2) . . ?
C11 C9 C5 111.5(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 122.8(3) . . ?
N1 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
N1 C17 C16 124.3(3) . . ?
N1 C17 H17A 117.8 . . ?
C16 C17 H17A 117.8 . . ?
N2 C18 C19 126.7(6) . . ?
N2 C18 H18A 116.7 . . ?
C19 C18 H18A 116.7 . . ?
C20 C19 C18 118.3(8) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C21 C22 N2 122.3(5) . . ?
C21 C22 H22A 118.8 . . ?
N2 C22 H22A 118.8 . . ?
N2 C18' C19' 121.4(7) . . ?
N2 C18' H18B 119.3 . . ?
C19' C18' H18B 119.3 . . ?
C20' C19' C18' 121.9(8) . . ?
C20' C19' H19B 119.1 . . ?
C18' C19' H19B 119.1 . . ?
C19' C20' C21' 117.2(7) . . ?
C19' C20' H20B 121.4 . . ?
C21' C20' H20B 121.4 . . ?
C20' C21' C22' 119.5(6) . . ?
C20' C21' H21B 120.3 . . ?
C22' C21' H21B 120.3 . . ?
N2 C22' C21' 122.6(5) . . ?
N2 C22' H22B 118.7 . . ?
C21' C22' H22B 118.7 . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.061


