# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Kitagawa, Susumu'
_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp

_publ_section_title              
;
Enhanced Selectivity of CO2 from a Ternary Gas
Mixture in an Interdigitated Porous Framework
;
loop_
_publ_author_name
K.Nakagawa
D.Tanaka
S.Horike
S.Shimomura
M.Higuchi
S.Kitagawa

# Attachment '- CCDC745860.cif'

data_cid
_database_code_depnum_ccdc_archive 'CCDC 745860'
#TrackingRef '- CCDC745860.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 N3 O5 Zn'
_chemical_formula_weight         508.82

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                   16.14(4)
_cell_length_b                   11.35(3)
_cell_length_c                   24.67(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.11(7)
_cell_angle_gamma                90.00
_cell_volume                     4419(23)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    19572
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.68

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8018
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_process_details   '(REQABA; Jacobson.,1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19572
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.68
_reflns_number_total             5102
_reflns_number_gt                3851
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Solvent molecules (DMF) in the pore structure of this material were
heavily disordered, and therefore, the thermal ellipsoids of O7 and C37 are
relatively high as the other atoms of the DMF molecule (N3, C35, and C36).
Thermogravimetric experiments are consistent with the stoichiometry of
Zn(ndc)(bpy)(DMF).
;

_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         5102
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2558
_refine_ls_wR_factor_gt          0.2335
_refine_ls_goodness_of_fit_ref   1.656
_refine_ls_restrained_S_all      1.656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08543(3) 0.49638(3) 0.201937(18) 0.0236(2) Uani 1 1 d . . .
C11 C 0.1361(3) 0.4657(4) 0.41976(16) 0.0285(8) Uani 1 1 d . . .
H2 H 0.0795 0.4911 0.4146 0.034 Uiso 1 1 calc R . .
C12 C 0.1490(3) 0.4654(4) 0.52042(17) 0.0305(9) Uani 1 1 d . . .
H3 H 0.0921 0.4894 0.5155 0.037 Uiso 1 1 calc R . .
C13 C 0.1222(3) 0.4796(3) 0.31842(17) 0.0238(8) Uani 1 1 d . . .
C14 C 0.1721(3) 0.4496(3) 0.37517(15) 0.0279(9) Uani 1 1 d . . .
C15 C 0.1836(3) 0.4445(3) 0.47385(16) 0.0281(8) Uani 1 1 d . . .
C16 C 0.1965(3) 0.4514(4) 0.57318(16) 0.0320(9) Uani 1 1 d . . .
C17 C 0.2677(3) 0.4035(4) 0.48169(17) 0.0354(10) Uani 1 1 d . . .
C18 C 0.3023(3) 0.3845(4) 0.43440(19) 0.0430(12) Uani 1 1 d . . .
H4 H 0.3579 0.3557 0.4385 0.052 Uiso 1 1 calc R . .
C19 C 0.2555(3) 0.4078(4) 0.38270(17) 0.0379(10) Uani 1 1 d . . .
H5 H 0.2796 0.3956 0.3516 0.045 Uiso 1 1 calc R . .
C20 C 0.2793(3) 0.4101(5) 0.58065(18) 0.0435(11) Uani 1 1 d . . .
H6 H 0.3114 0.3988 0.6167 0.052 Uiso 1 1 calc R . .
C21 C 0.3145(3) 0.3858(5) 0.53611(19) 0.0477(12) Uani 1 1 d . . .
H7 H 0.3703 0.3570 0.5418 0.057 Uiso 1 1 calc R . .
O3 O 0.0452(2) 0.4985(2) 0.31164(14) 0.0315(7) Uani 1 1 d . . .
O4 O 0.0806(2) 0.4931(2) 0.61486(14) 0.0306(7) Uani 1 1 d . . .
O5 O 0.1616(2) 0.4826(2) 0.27968(12) 0.0276(6) Uani 1 1 d . . .
O6 O 0.2065(2) 0.4872(3) 0.66864(13) 0.0365(8) Uani 1 1 d . . .
N1 N 0.0811(2) 0.3065(3) 0.20159(13) 0.0272(8) Uani 1 1 d . . .
N2 N 0.0813(2) -0.3151(3) 0.20662(13) 0.0267(8) Uani 1 1 d . . .
C24 C 0.0809(2) 0.0611(4) 0.20377(15) 0.0269(9) Uani 1 1 d . . .
C25 C 0.0807(2) -0.0706(4) 0.20490(16) 0.0258(9) Uani 1 1 d . . .
C34 C 0.1592(3) 0.4779(3) 0.62228(18) 0.0314(9) Uani 1 1 d . . .
C26 C 0.0348(3) -0.2569(4) 0.16442(18) 0.0334(10) Uani 1 1 d . . .
H8 H 0.0016 -0.2997 0.1351 0.040 Uiso 1 1 calc R . .
C27 C 0.0153(3) 0.2446(4) 0.1744(2) 0.0382(11) Uani 1 1 d . . .
H9 H -0.0311 0.2860 0.1536 0.046 Uiso 1 1 calc R . .
C28 C 0.1513(3) 0.1235(3) 0.23121(18) 0.0328(9) Uani 1 1 d . . .
H10 H 0.1995 0.0843 0.2510 0.039 Uiso 1 1 calc R . .
C29 C 0.1481(3) 0.2463(3) 0.22848(19) 0.0332(10) Uani 1 1 d . . .
H11 H 0.1959 0.2889 0.2466 0.040 Uiso 1 1 calc R . .
C30 C 0.0112(3) 0.1233(4) 0.1749(2) 0.0375(11) Uani 1 1 d . . .
H12 H -0.0376 0.0836 0.1563 0.045 Uiso 1 1 calc R . .
C31 C 0.0335(3) -0.1347(4) 0.16210(19) 0.0382(11) Uani 1 1 d . . .
H13 H 0.0004 -0.0959 0.1314 0.046 Uiso 1 1 calc R . .
C32 C 0.1275(3) -0.1325(3) 0.24995(17) 0.0323(9) Uani 1 1 d . . .
H14 H 0.1597 -0.0924 0.2806 0.039 Uiso 1 1 calc R . .
C33 C 0.1252(3) -0.2539(3) 0.24840(18) 0.0309(9) Uani 1 1 d . . .
H15 H 0.1568 -0.2953 0.2788 0.037 Uiso 1 1 calc R . .
N3 N 0.1266(5) 0.2129(6) 0.0296(3) 0.097(2) Uani 1 1 d . . .
C35 C 0.1775(6) 0.2058(6) 0.0813(3) 0.093(3) Uani 1 1 d . . .
H16 H 0.1448 0.2247 0.1089 0.139 Uiso 1 1 calc R . .
H17 H 0.2240 0.2611 0.0841 0.139 Uiso 1 1 calc R . .
H18 H 0.1998 0.1264 0.0876 0.139 Uiso 1 1 calc R . .
C36 C 0.1503(7) 0.1908(9) -0.0183(4) 0.109(3) Uani 1 1 d . . .
H1 H 0.2076 0.1726 -0.0166 0.130 Uiso 1 1 calc R . .
O7 O 0.1046(7) 0.1926(8) -0.0623(4) 0.200(5) Uani 1 1 d . . .
C37 C 0.0428(8) 0.2403(13) 0.0253(6) 0.200(7) Uani 1 1 d . . .
H19 H 0.0317 0.2528 0.0620 0.301 Uiso 1 1 calc R . .
H20 H 0.0080 0.1759 0.0073 0.301 Uiso 1 1 calc R . .
H21 H 0.0295 0.3115 0.0035 0.301 Uiso 1 1 calc R . .

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
Zn1 0.0275(4) 0.0216(3) 0.0214(3) 0.00066(13) 0.0043(2) -0.00032(15)
C11 0.023(2) 0.0305(18) 0.032(2) -0.0002(16) 0.0058(16) 0.0012(16)
C12 0.027(2) 0.037(2) 0.029(2) 0.0006(17) 0.0074(17) -0.0008(17)
C13 0.028(2) 0.0190(15) 0.0237(19) -0.0010(13) 0.0032(16) -0.0001(14)
C14 0.032(2) 0.0258(18) 0.0232(18) 0.0007(14) 0.0010(16) 0.0019(16)
C15 0.028(2) 0.0298(19) 0.0278(19) -0.0022(15) 0.0078(16) 0.0013(16)
C16 0.037(2) 0.033(2) 0.0267(19) 0.0024(16) 0.0068(18) -0.0003(18)
C17 0.033(2) 0.045(2) 0.028(2) 0.0001(17) 0.0048(17) 0.0061(19)
C18 0.025(2) 0.066(3) 0.040(2) 0.007(2) 0.0110(19) 0.014(2)
C19 0.039(3) 0.050(3) 0.028(2) 0.0025(18) 0.0148(19) 0.008(2)
C20 0.032(3) 0.067(3) 0.030(2) 0.005(2) 0.0034(19) 0.007(2)
C21 0.029(2) 0.081(4) 0.031(2) 0.006(2) 0.0028(19) 0.010(2)
O3 0.0271(17) 0.0373(18) 0.0284(17) 0.0044(10) 0.0017(13) 0.0000(11)
O4 0.0346(18) 0.0329(16) 0.0264(16) 0.0009(10) 0.0112(13) 0.0037(11)
O5 0.0333(17) 0.0285(13) 0.0218(14) 0.0033(10) 0.0076(12) 0.0017(11)
O6 0.041(2) 0.0493(19) 0.0186(15) -0.0008(11) 0.0060(14) -0.0020(13)
N1 0.028(2) 0.0236(18) 0.0283(18) 0.0037(12) 0.0029(15) 0.0004(12)
N2 0.0254(19) 0.0237(17) 0.0309(18) 0.0012(12) 0.0060(15) 0.0001(12)
C24 0.026(2) 0.025(2) 0.029(2) -0.0002(14) 0.0030(17) -0.0015(14)
C25 0.025(2) 0.0205(19) 0.035(2) 0.0008(14) 0.0112(18) 0.0002(14)
C34 0.038(3) 0.0261(18) 0.031(2) 0.0012(16) 0.0085(19) -0.0008(17)
C26 0.041(3) 0.0209(18) 0.034(2) 0.0004(16) -0.0001(19) -0.0019(17)
C27 0.041(3) 0.024(2) 0.042(3) 0.0012(18) -0.008(2) 0.0042(18)
C28 0.028(2) 0.0247(19) 0.041(2) 0.0012(17) -0.0036(18) 0.0024(16)
C29 0.030(2) 0.0208(18) 0.047(3) -0.0007(17) 0.0035(19) 0.0049(16)
C30 0.026(2) 0.028(2) 0.052(3) -0.0062(19) -0.007(2) 0.0020(17)
C31 0.043(3) 0.027(2) 0.038(2) 0.0011(18) -0.006(2) 0.0000(19)
C32 0.038(2) 0.0238(19) 0.034(2) -0.0033(15) 0.0048(18) -0.0043(17)
C33 0.036(2) 0.0200(18) 0.035(2) 0.0015(15) 0.0036(18) 0.0002(16)
N3 0.090(5) 0.131(6) 0.066(4) 0.014(4) 0.008(4) 0.034(4)
C35 0.144(8) 0.072(5) 0.061(4) -0.002(3) 0.019(5) 0.029(5)
C36 0.102(7) 0.142(8) 0.073(6) -0.016(5) -0.001(5) 0.022(6)
O7 0.228(11) 0.224(10) 0.110(6) -0.032(6) -0.049(7) 0.070(8)
C37 0.106(10) 0.320(19) 0.175(13) 0.030(13) 0.030(9) -0.111(12)

_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 O5 2.055(7) . ?
Zn1 O3 2.065(6) 2 ?
Zn1 O4 2.136(8) 6_565 ?
Zn1 N2 2.144(7) 1_565 ?
Zn1 N1 2.156(7) . ?
Zn1 O6 2.280(6) 6_565 ?
Zn1 C34 2.519(8) 6_565 ?
C11 C14 1.360(7) . ?
C11 C15 1.413(7) . ?
C11 H2 0.9400 . ?
C12 C16 1.375(7) . ?
C12 C15 1.399(7) . ?
C12 H3 0.9400 . ?
C13 O3 1.236(6) . ?
C13 O5 1.255(6) . ?
C13 C14 1.501(7) . ?
C14 C19 1.403(7) . ?
C15 C17 1.410(7) . ?
C16 C20 1.391(7) . ?
C16 C34 1.492(7) . ?
C17 C21 1.410(7) . ?
C17 C18 1.412(7) . ?
C18 C19 1.365(7) . ?
C18 H4 0.9400 . ?
C19 H5 0.9400 . ?
C20 C21 1.367(8) . ?
C20 H6 0.9400 . ?
C21 H7 0.9400 . ?
O3 Zn1 2.065(6) 2 ?
O4 C34 1.256(7) . ?
O4 Zn1 2.136(8) 6_566 ?
O6 C34 1.239(6) . ?
O6 Zn1 2.280(6) 6_566 ?
N1 C29 1.332(6) . ?
N1 C27 1.332(6) . ?
N2 C33 1.320(6) . ?
N2 C26 1.325(6) . ?
N2 Zn1 2.144(7) 1_545 ?
C24 C28 1.389(6) . ?
C24 C30 1.391(6) . ?
C24 C25 1.495(8) . ?
C25 C31 1.374(6) . ?
C25 C32 1.395(6) . ?
C34 Zn1 2.519(8) 6_566 ?
C26 C31 1.388(7) . ?
C26 H8 0.9400 . ?
C27 C30 1.378(7) . ?
C27 H9 0.9400 . ?
C28 C29 1.397(6) . ?
C28 H10 0.9400 . ?
C29 H11 0.9400 . ?
C30 H12 0.9400 . ?
C31 H13 0.9400 . ?
C32 C33 1.378(6) . ?
C32 H14 0.9400 . ?
C33 H15 0.9400 . ?
N3 C36 1.339(12) . ?
N3 C35 1.366(10) . ?
N3 C37 1.370(14) . ?
C35 H16 0.9700 . ?
C35 H17 0.9700 . ?
C35 H18 0.9700 . ?
C36 O7 1.178(9) . ?
C36 H1 0.9400 . ?
C37 H19 0.9700 . ?
C37 H20 0.9700 . ?
C37 H21 0.9700 . ?

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
O5 Zn1 O3 122.86(17) . 2 ?
O5 Zn1 O4 146.22(19) . 6_565 ?
O3 Zn1 O4 90.88(16) 2 6_565 ?
O5 Zn1 N2 92.57(11) . 1_565 ?
O3 Zn1 N2 87.42(11) 2 1_565 ?
O4 Zn1 N2 90.19(11) 6_565 1_565 ?
O5 Zn1 N1 86.57(11) . . ?
O3 Zn1 N1 88.85(11) 2 . ?
O4 Zn1 N1 93.31(10) 6_565 . ?
N2 Zn1 N1 174.92(14) 1_565 . ?
O5 Zn1 O6 87.3(2) . 6_565 ?
O3 Zn1 O6 149.73(17) 2 6_565 ?
O4 Zn1 O6 59.11(16) 6_565 6_565 ?
N2 Zn1 O6 88.67(12) 1_565 6_565 ?
N1 Zn1 O6 96.29(12) . 6_565 ?
O5 Zn1 C34 116.7(3) . 6_565 ?
O3 Zn1 C34 120.4(2) 2 6_565 ?
O4 Zn1 C34 29.87(18) 6_565 6_565 ?
N2 Zn1 C34 87.23(13) 1_565 6_565 ?
N1 Zn1 C34 97.63(13) . 6_565 ?
O6 Zn1 C34 29.38(14) 6_565 6_565 ?
C14 C11 C15 120.2(5) . . ?
C14 C11 H2 119.9 . . ?
C15 C11 H2 119.9 . . ?
C16 C12 C15 121.2(5) . . ?
C16 C12 H3 119.4 . . ?
C15 C12 H3 119.4 . . ?
O3 C13 O5 123.2(4) . . ?
O3 C13 C14 119.5(4) . . ?
O5 C13 C14 117.3(4) . . ?
C11 C14 C19 119.9(4) . . ?
C11 C14 C13 119.2(4) . . ?
C19 C14 C13 120.8(4) . . ?
C12 C15 C17 118.8(4) . . ?
C12 C15 C11 121.1(5) . . ?
C17 C15 C11 120.1(4) . . ?
C12 C16 C20 119.6(4) . . ?
C12 C16 C34 120.3(5) . . ?
C20 C16 C34 120.0(4) . . ?
C21 C17 C15 119.1(4) . . ?
C21 C17 C18 122.6(5) . . ?
C15 C17 C18 118.3(4) . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H4 119.8 . . ?
C17 C18 H4 119.8 . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H5 119.4 . . ?
C14 C19 H5 119.4 . . ?
C21 C20 C16 120.7(4) . . ?
C21 C20 H6 119.6 . . ?
C16 C20 H6 119.6 . . ?
C20 C21 C17 120.5(5) . . ?
C20 C21 H7 119.8 . . ?
C17 C21 H7 119.8 . . ?
C13 O3 Zn1 169.3(3) . 2 ?
C34 O4 Zn1 92.2(3) . 6_566 ?
C13 O5 Zn1 114.4(4) . . ?
C34 O6 Zn1 86.1(4) . 6_566 ?
C29 N1 C27 117.3(4) . . ?
C29 N1 Zn1 119.2(3) . . ?
C27 N1 Zn1 123.4(3) . . ?
C33 N2 C26 118.3(4) . . ?
C33 N2 Zn1 123.4(3) . 1_545 ?
C26 N2 Zn1 118.3(3) . 1_545 ?
C28 C24 C30 118.7(4) . . ?
C28 C24 C25 120.4(3) . . ?
C30 C24 C25 120.9(3) . . ?
C31 C25 C32 117.8(4) . . ?
C31 C25 C24 121.2(3) . . ?
C32 C25 C24 121.0(3) . . ?
O6 C34 O4 122.0(5) . . ?
O6 C34 C16 119.4(5) . . ?
O4 C34 C16 118.5(4) . . ?
O6 C34 Zn1 64.5(4) . 6_566 ?
O4 C34 Zn1 57.9(3) . 6_566 ?
C16 C34 Zn1 173.7(3) . 6_566 ?
N2 C26 C31 122.1(4) . . ?
N2 C26 H8 118.9 . . ?
C31 C26 H8 118.9 . . ?
N1 C27 C30 123.8(4) . . ?
N1 C27 H9 118.1 . . ?
C30 C27 H9 118.1 . . ?
C24 C28 C29 117.9(4) . . ?
C24 C28 H10 121.1 . . ?
C29 C28 H10 121.1 . . ?
N1 C29 C28 123.6(4) . . ?
N1 C29 H11 118.2 . . ?
C28 C29 H11 118.2 . . ?
C27 C30 C24 118.5(4) . . ?
C27 C30 H12 120.7 . . ?
C24 C30 H12 120.7 . . ?
C25 C31 C26 119.7(4) . . ?
C25 C31 H13 120.1 . . ?
C26 C31 H13 120.1 . . ?
C33 C32 C25 118.3(4) . . ?
C33 C32 H14 120.8 . . ?
C25 C32 H14 120.8 . . ?
N2 C33 C32 123.7(4) . . ?
N2 C33 H15 118.2 . . ?
C32 C33 H15 118.2 . . ?
C36 N3 C35 125.8(9) . . ?
C36 N3 C37 115.6(9) . . ?
C35 N3 C37 118.5(9) . . ?
N3 C35 H16 109.5 . . ?
N3 C35 H17 109.5 . . ?
H16 C35 H17 109.5 . . ?
N3 C35 H18 109.5 . . ?
H16 C35 H18 109.5 . . ?
H17 C35 H18 109.5 . . ?
O7 C36 N3 124.8(11) . . ?
O7 C36 H1 117.6 . . ?
N3 C36 H1 117.6 . . ?
N3 C37 H19 109.5 . . ?
N3 C37 H20 109.5 . . ?
H19 C37 H20 109.5 . . ?
N3 C37 H21 109.5 . . ?
H19 C37 H21 109.5 . . ?
H20 C37 H21 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.139