# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
#TrackingRef '- CPF11.cif'

_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Dr Pingyun Feng'
_publ_contact_author_email       pingyun.feng@ucr.edu

_publ_section_title              
;
A Chiral Tetragonal Magnesium-Carboxylate
Framework with Nanotubular Channels
;
loop_
_publ_author_name
'Pingyun Feng'
'Qipu Lin'
'Tao Wu'
'Shoutian Zheng'
'Xianhui Bu'

data_CPF11
#TrackingRef '- CPF11.cif'

_database_code_depnum_ccdc_archive 'CCDC 837554'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H5 Mg O5'
_chemical_formula_sum            'C8 H5 Mg O5'
_chemical_formula_weight         205.43

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)22
_symmetry_space_group_name_Hall  'I 4bw 2bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.2927(11)
_cell_length_b                   15.2927(11)
_cell_length_c                   12.3010(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2876.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1985
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      0.94
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824.0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3113
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1256
_reflns_number_gt                1215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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.
;

_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^)+(0.2000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_number_reflns         1256
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2790
_refine_ls_wR_factor_gt          0.2672
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_restrained_S_all      1.383
_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
Mg1 Mg 0.68480(8) 0.31520(8) 0.0000 0.0093(6) Uani 1 2 d S . .
O1W O 0.7554(3) 0.2500 0.1250 0.0202(10) Uani 1 2 d S . .
O1 O 0.6203(2) 0.3845(2) -0.1146(2) 0.0183(8) Uani 1 1 d . . .
O2 O 0.71117(19) 0.40306(17) -0.2544(2) 0.0161(8) Uani 1 1 d . . .
C4 C 0.5000 0.5000 -0.4390(4) 0.0198(14) Uani 1 2 d S . .
C5 C 0.5000 0.5000 -0.2117(5) 0.0185(13) Uani 1 2 d S . .
H5A H 0.5000 0.5000 -0.1361 0.022 Uiso 1 2 calc SR . .
C3 C 0.5692(3) 0.4633(3) -0.3808(4) 0.0174(11) Uani 1 1 d . . .
H3A H 0.6170 0.4408 -0.4184 0.021 Uiso 1 1 calc R . .
C2 C 0.5684(3) 0.4596(3) -0.2678(3) 0.0168(11) Uani 1 1 d . . .
C1 C 0.6398(3) 0.4123(3) -0.2082(3) 0.0142(10) Uani 1 1 d . . .

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
Mg1 0.0099(8) 0.0099(8) 0.0081(10) -0.0002(5) -0.0002(5) -0.0017(7)
O1W 0.015(2) 0.027(2) 0.0185(17) 0.0139(19) 0.000 0.000
O1 0.0190(16) 0.0254(17) 0.0105(13) 0.0014(13) -0.0027(13) 0.0080(12)
O2 0.0157(15) 0.0193(16) 0.0134(14) -0.0004(13) 0.0030(13) 0.0072(12)
C4 0.025(3) 0.021(3) 0.014(3) 0.000 0.000 0.014(3)
C5 0.019(3) 0.027(3) 0.010(2) 0.000 0.000 0.006(2)
C3 0.020(2) 0.020(2) 0.012(2) -0.0009(16) 0.0004(18) 0.0135(18)
C2 0.019(2) 0.019(2) 0.013(2) 0.0018(15) -0.0008(17) 0.0101(18)
C1 0.018(2) 0.0151(19) 0.0095(16) 0.0029(16) -0.0014(18) 0.0033(16)

_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
Mg1 O1 2.022(3) . ?
Mg1 O1 2.022(3) 8_665 ?
Mg1 O2 2.083(3) 5_654 ?
Mg1 O2 2.083(3) 3_645 ?
Mg1 O1W 2.127(3) . ?
Mg1 O1W 2.127(3) 4_564 ?
Mg1 Mg1 3.6651(14) 4_564 ?
Mg1 Mg1 3.6651(14) 3_645 ?
O1W Mg1 2.127(3) 3_645 ?
O1 C1 1.263(5) . ?
O2 C1 1.239(5) . ?
O2 Mg1 2.083(3) 4_564 ?
C4 C3 1.396(5) . ?
C4 C3 1.396(5) 10_554 ?
C4 C4 1.500(11) 15_443 ?
C5 C2 1.397(5) 10_554 ?
C5 C2 1.397(5) . ?
C5 H5A 0.9300 . ?
C3 C2 1.391(6) . ?
C3 H3A 0.9300 . ?
C2 C1 1.501(6) . ?

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 Mg1 O1 88.51(17) . 8_665 ?
O1 Mg1 O2 93.01(13) . 5_654 ?
O1 Mg1 O2 93.88(13) 8_665 5_654 ?
O1 Mg1 O2 93.88(13) . 3_645 ?
O1 Mg1 O2 93.01(13) 8_665 3_645 ?
O2 Mg1 O2 170.37(18) 5_654 3_645 ?
O1 Mg1 O1W 176.31(11) . . ?
O1 Mg1 O1W 89.49(11) 8_665 . ?
O2 Mg1 O1W 84.03(12) 5_654 . ?
O2 Mg1 O1W 89.32(12) 3_645 . ?
O1 Mg1 O1W 89.49(11) . 4_564 ?
O1 Mg1 O1W 176.31(11) 8_665 4_564 ?
O2 Mg1 O1W 89.32(12) 5_654 4_564 ?
O2 Mg1 O1W 84.03(12) 3_645 4_564 ?
O1W Mg1 O1W 92.67(14) . 4_564 ?
O1 Mg1 Mg1 71.37(8) . 4_564 ?
O1 Mg1 Mg1 150.52(9) 8_665 4_564 ?
O2 Mg1 Mg1 66.81(9) 5_654 4_564 ?
O2 Mg1 Mg1 109.23(8) 3_645 4_564 ?
O1W Mg1 Mg1 109.29(11) . 4_564 ?
O1W Mg1 Mg1 30.51(11) 4_564 4_564 ?
O1 Mg1 Mg1 150.52(9) . 3_645 ?
O1 Mg1 Mg1 71.37(8) 8_665 3_645 ?
O2 Mg1 Mg1 109.23(8) 5_654 3_645 ?
O2 Mg1 Mg1 66.80(9) 3_645 3_645 ?
O1W Mg1 Mg1 30.51(11) . 3_645 ?
O1W Mg1 Mg1 109.29(11) 4_564 3_645 ?
Mg1 Mg1 Mg1 134.75(4) 4_564 3_645 ?
Mg1 O1W Mg1 119.0(2) . 3_645 ?
C1 O1 Mg1 134.2(3) . . ?
C1 O2 Mg1 137.3(3) . 4_564 ?
C3 C4 C3 118.3(6) . 10_554 ?
C3 C4 C4 120.9(3) . 15_443 ?
C3 C4 C4 120.9(3) 10_554 15_443 ?
C2 C5 C2 120.8(5) 10_554 . ?
C2 C5 H5A 119.6 10_554 . ?
C2 C5 H5A 119.6 . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C3 C2 C5 118.9(4) . . ?
C3 C2 C1 120.0(4) . . ?
C5 C2 C1 121.1(4) . . ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 115.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.217

# Attachment '- CPF12.cif'

# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_CPF12
#TrackingRef '- CPF12.cif'

_database_code_depnum_ccdc_archive 'CCDC 837555'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;2(C16 H6 O8 Zn), 4(C2 H8 N),
6(H1 O0.50), 1(H1 O0.50), 2(H1 O0.50), 2(H0.5 O0.25)'
_chemical_formula_sum
'C40 H50 N4 O23 Zn2
;
_chemical_formula_weight         1092.68

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           Tetragonal
_symmetry_space_group_name_H-M   I-42d
_symmetry_space_group_name_Hall  'I -4 2bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   22.467(2)
_cell_length_b                   22.467(2)
_cell_length_c                   29.858(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15071(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1446
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      18.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.132
_exptl_crystal_density_meas      0.970
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4448.0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19195
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         24.06
_reflns_number_total             5815
_reflns_number_gt                3897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of 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.
;

_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^)+(0.1801P)^2^+7.9792P] 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     SHELXL
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     362
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.2843
_refine_ls_wR_factor_gt          0.2534
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.054
_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 0.69055(5) 0.22981(5) -0.00393(3) 0.0320(4) Uani 1 1 d . . .
C1 C 0.7107(5) 0.1191(5) -0.0467(3) 0.040(3) Uani 1 1 d . . .
C2 C 0.7323(6) 0.0841(5) -0.0872(3) 0.042(3) Uani 1 1 d . . .
C3 C 0.7308(5) 0.0237(4) -0.0876(3) 0.034(2) Uani 1 1 d . . .
H3A H 0.7167 0.0033 -0.0626 0.040 Uiso 1 1 calc R . .
C4 C 0.7500 -0.0082(6) -0.1250 0.037(4) Uani 1 2 d S . .
C5 C 0.7500 -0.0738(7) -0.1250 0.049(5) Uani 1 2 d S . .
C6 C 0.7615(6) -0.1072(5) -0.0857(3) 0.049(3) Uani 1 1 d . . .
H6A H 0.7706 -0.0871 -0.0593 0.059 Uiso 1 1 calc R . .
C7 C 0.7597(5) -0.1675(5) -0.0854(3) 0.040(3) Uani 1 1 d . . .
C8 C 0.7710(6) -0.2020(5) -0.0428(3) 0.039(3) Uani 1 1 d . . .
C9\ C 0.7500 0.1160(6) -0.1250 0.035(4) Uani 1 2 d S . .
H9\A H 0.7500 0.1574 -0.1250 0.042 Uiso 1 2 calc SR . .
C10 C 0.7500 -0.1990(7) -0.1250 0.042(4) Uani 1 2 d S . .
H10A H 0.7500 -0.2404 -0.1250 0.050 Uiso 1 2 calc SR . .
C11 C 0.5116(5) 0.2422(6) 0.0287(3) 0.045(3) Uani 1 1 d . . .
C12 C 0.4606(4) 0.2599(5) 0.0070(3) 0.037(3) Uani 1 1 d . . .
H12A H 0.4608 0.2645 -0.0239 0.044 Uiso 1 1 calc R . .
C13 C 0.4093(4) 0.2710(6) 0.0306(3) 0.041(3) Uani 1 1 d . . .
C14 C 0.4108(5) 0.2682(5) 0.0774(3) 0.038(3) Uani 1 1 d . . .
H14A H 0.3765 0.2773 0.0935 0.046 Uiso 1 1 calc R . .
C15 C 0.4602(4) 0.2529(5) 0.0997(3) 0.041(3) Uani 1 1 d . . .
C16 C 0.5106(5) 0.2399(5) 0.0757(3) 0.041(3) Uani 1 1 d . . .
H16A H 0.5451 0.2292 0.0909 0.050 Uiso 1 1 calc R . .
C17 C 0.5698(5) 0.2325(5) 0.0041(3) 0.044(3) Uani 1 1 d . . .
C18 C 0.3543(4) 0.2890(7) 0.0067(4) 0.056(4) Uani 1 1 d . . .
O1 O 0.7050(3) 0.1754(3) -0.0530(2) 0.043(2) Uani 1 1 d . . .
O2 O 0.7020(4) 0.0924(3) -0.0109(2) 0.054(2) Uani 1 1 d . . .
O3 O 0.7658(6) -0.1762(3) -0.0062(2) 0.077(3) Uani 1 1 d . . .
O4 O 0.7827(3) -0.2559(3) -0.0469(2) 0.0432(19) Uani 1 1 d . . .
O5 O 0.6148(3) 0.2179(4) 0.0271(2) 0.044(2) Uani 1 1 d . . .
O6 O 0.5715(4) 0.2416(5) -0.0370(2) 0.066(3) Uani 1 1 d . . .
O7 O 0.3089(3) 0.2971(3) 0.0304(2) 0.0430(18) Uani 1 1 d . . .
O8 O 0.3542(4) 0.2910(7) -0.0356(3) 0.109(5) Uani 1 1 d . . .
O1W O 0.6444(4) 0.3077(4) 0.1034(3) 0.063(2) Uani 1 1 d U . .
O2W O 0.7504(7) -0.0146(6) 0.0223(3) 0.123(5) Uani 1 1 d U . .
O3W O 0.5486(7) 0.3127(9) -0.1087(5) 0.062(5) Uani 0.50 1 d PU . .
N1 N 0.6767(5) 0.1139(5) 0.0798(3) 0.065(3) Uani 1 1 d DU . .
H1A H 0.6663 0.1496 0.0911 0.078 Uiso 1 1 calc R . .
H1B H 0.6865 0.1192 0.0508 0.078 Uiso 1 1 calc R . .
N2 N 0.8817(7) 0.2522(8) -0.0816(6) 0.029(5) Uani 0.420(13) 1 d PDU . .
H2A H 0.8846 0.2523 -0.0516 0.035 Uiso 0.420(13) 1 calc PR . .
H2B H 0.9101 0.2762 -0.0929 0.035 Uiso 0.420(13) 1 calc PR . .
N3 N 0.4820(14) 0.0965(12) -0.0367(11) 0.143(10) Uani 0.580(13) 1 d PDU . .
H3B H 0.4749 0.1355 -0.0411 0.172 Uiso 0.580(13) 1 calc PR . .
H3C H 0.4590 0.0756 -0.0558 0.172 Uiso 0.580(13) 1 calc PR . .
C101 C 0.7310(7) 0.0907(7) 0.1051(4) 0.076(4) Uani 1 1 d DU . .
H10B H 0.7634 0.1183 0.1018 0.114 Uiso 1 1 calc R . .
H10C H 0.7424 0.0527 0.0933 0.114 Uiso 1 1 calc R . .
H10D H 0.7214 0.0867 0.1363 0.114 Uiso 1 1 calc R . .
C102 C 0.6244(7) 0.0728(8) 0.0825(5) 0.083(4) Uani 1 1 d DU . .
H10E H 0.5916 0.0895 0.0661 0.124 Uiso 1 1 calc R . .
H10F H 0.6132 0.0676 0.1132 0.124 Uiso 1 1 calc R . .
H10G H 0.6349 0.0350 0.0698 0.124 Uiso 1 1 calc R . .
C103 C 0.8210(8) 0.2729(13) -0.0961(7) 0.036(5) Uani 0.420(13) 1 d PDU . .
H10H H 0.8141 0.3124 -0.0849 0.054 Uiso 0.420(13) 1 calc PR . .
H10I H 0.7913 0.2464 -0.0844 0.054 Uiso 0.420(13) 1 calc PR . .
H10J H 0.8189 0.2732 -0.1282 0.054 Uiso 0.420(13) 1 calc PR . .
C104 C 0.8885(12) 0.1898(10) -0.0998(8) 0.047(6) Uani 0.420(13) 1 d PDU . .
H10K H 0.9269 0.1744 -0.0916 0.070 Uiso 0.420(13) 1 calc PR . .
H10L H 0.8851 0.1905 -0.1318 0.070 Uiso 0.420(13) 1 calc PR . .
H10M H 0.8580 0.1648 -0.0875 0.070 Uiso 0.420(13) 1 calc PR . .
C105 C 0.4667(17) 0.0794(14) 0.0120(12) 0.134(11) Uani 0.580(13) 1 d PDU . .
H10N H 0.4254 0.0871 0.0175 0.201 Uiso 0.580(13) 1 calc PR . .
H10O H 0.4906 0.1025 0.0322 0.201 Uiso 0.580(13) 1 calc PR . .
H10P H 0.4747 0.0378 0.0165 0.201 Uiso 0.580(13) 1 calc PR . .
C106 C 0.5485(16) 0.0826(14) -0.0456(14) 0.139(11) Uani 0.580(13) 1 d PDU . .
H10Q H 0.5581 0.0923 -0.0760 0.209 Uiso 0.580(13) 1 calc PR . .
H10R H 0.5558 0.0411 -0.0404 0.209 Uiso 0.580(13) 1 calc PR . .
H10S H 0.5727 0.1059 -0.0257 0.209 Uiso 0.580(13) 1 calc PR . .
O4W O 0.8892(14) -0.1123(15) -0.0010(12) 0.057(8) Uani 0.25 1 d PU . .
O5W O 0.5000 0.0000 0.1066(11) 0.112(11) Uani 0.50 2 d SPU . .
O6W O 0.8684(11) 0.0046(10) 0.0389(6) 0.091(7) Uani 0.50 1 d PU . .

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 0.0378(7) 0.0364(7) 0.0217(5) -0.0016(5) 0.0017(5) 0.0016(6)
C1 0.053(8) 0.047(7) 0.021(5) -0.008(5) -0.003(4) -0.009(6)
C2 0.070(8) 0.037(6) 0.018(4) -0.001(4) 0.009(5) 0.010(6)
C3 0.050(7) 0.024(6) 0.027(5) 0.002(4) 0.001(5) -0.001(6)
C4 0.054(11) 0.028(8) 0.030(7) 0.000 0.003(6) 0.000
C5 0.080(14) 0.031(9) 0.036(8) 0.000 0.014(8) 0.000
C6 0.079(9) 0.044(7) 0.023(5) -0.005(5) 0.011(5) -0.019(7)
C7 0.049(7) 0.038(7) 0.034(5) 0.003(4) -0.003(5) -0.009(5)
C8 0.055(7) 0.032(7) 0.029(5) -0.006(4) -0.003(5) -0.016(7)
C9\ 0.051(10) 0.023(8) 0.031(7) 0.000 -0.003(6) 0.000
C10 0.067(12) 0.022(8) 0.037(8) 0.000 0.006(7) 0.000
C11 0.029(6) 0.082(9) 0.023(5) -0.009(5) 0.004(4) -0.003(6)
C12 0.029(5) 0.058(7) 0.023(5) 0.005(5) -0.003(4) -0.001(5)
C13 0.030(6) 0.070(8) 0.025(5) -0.002(5) -0.002(4) -0.001(6)
C14 0.049(7) 0.037(6) 0.028(5) 0.005(5) 0.003(5) 0.008(6)
C15 0.025(6) 0.062(8) 0.036(6) -0.002(5) -0.002(4) 0.000(5)
C16 0.030(6) 0.061(8) 0.034(5) 0.002(5) -0.002(4) -0.009(6)
C17 0.040(6) 0.058(7) 0.033(5) -0.012(6) 0.004(5) 0.008(6)
C18 0.019(6) 0.118(12) 0.030(5) 0.008(6) -0.001(4) 0.000(6)
O1 0.066(5) 0.032(4) 0.032(4) -0.004(3) 0.004(3) 0.009(4)
O2 0.083(6) 0.050(5) 0.029(4) 0.010(3) 0.011(4) 0.001(4)
O3 0.155(9) 0.044(5) 0.031(4) 0.005(4) 0.001(5) 0.010(6)
O4 0.059(5) 0.041(5) 0.029(4) 0.006(3) 0.002(3) 0.003(4)
O5 0.035(4) 0.069(6) 0.027(3) 0.004(3) 0.001(3) 0.007(4)
O6 0.046(5) 0.129(9) 0.023(4) 0.003(4) 0.003(3) 0.007(5)
O7 0.037(4) 0.061(5) 0.031(3) 0.000(3) 0.001(3) 0.001(4)
O8 0.049(6) 0.251(16) 0.027(4) 0.035(7) 0.007(4) 0.028(8)
O1W 0.066(6) 0.066(6) 0.058(5) -0.006(5) 0.001(4) -0.014(5)
O2W 0.208(16) 0.106(9) 0.056(6) 0.005(6) -0.002(8) 0.044(10)
O3W 0.046(10) 0.085(13) 0.055(9) 0.020(9) 0.001(7) 0.000(10)
N1 0.085(7) 0.075(7) 0.034(5) 0.006(5) 0.005(5) -0.002(6)
N2 0.029(9) 0.038(10) 0.022(8) 0.013(7) -0.003(7) 0.012(8)
N3 0.17(2) 0.063(13) 0.20(2) -0.025(14) 0.00(2) -0.060(16)
C101 0.090(9) 0.078(9) 0.060(7) -0.008(7) -0.006(7) 0.008(8)
C102 0.081(9) 0.097(11) 0.070(8) 0.011(8) 0.001(7) -0.016(8)
C103 0.013(10) 0.061(13) 0.035(10) 0.008(10) 0.006(8) 0.005(9)
C104 0.042(13) 0.059(13) 0.039(11) -0.025(11) -0.022(10) 0.009(11)
C105 0.15(2) 0.066(16) 0.19(2) -0.055(16) 0.02(2) -0.067(16)
C106 0.18(2) 0.063(16) 0.17(2) -0.005(17) 0.03(2) -0.045(18)
O4W 0.045(11) 0.062(11) 0.065(11) -0.004(9) -0.010(9) -0.011(9)
O5W 0.08(2) 0.14(3) 0.12(3) 0.000 0.000 -0.05(2)
O6W 0.115(18) 0.091(15) 0.066(12) 0.034(11) -0.017(11) 0.022(13)

_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 1.935(6) . ?
Zn1 O5 1.955(7) . ?
Zn1 O4 1.957(7) 3_665 ?
Zn1 O7 1.964(7) 4_655 ?
C1 O2 1.242(12) . ?
C1 O1 1.285(13) . ?
C1 C2 1.520(13) . ?
C2 C3 1.359(14) . ?
C2 C9\ 1.394(12) . ?
C3 C4 1.396(12) . ?
C3 H3A 0.9300 . ?
C4 C3 1.396(12) 5_654 ?
C4 C5 1.47(2) . ?
C5 C6 1.417(13) 5_654 ?
C5 C6 1.417(13) . ?
C6 C7 1.355(15) . ?
C6 H6A 0.9300 . ?
C7 C10 1.396(13) . ?
C7 C8 1.511(14) . ?
C8 O3 1.243(12) . ?
C8 O4 1.245(12) . ?
C9\ C2 1.394(12) 5_654 ?
C9\ H9\A 0.9300 . ?
C10 C7 1.396(13) 5_654 ?
C10 H10A 0.9300 . ?
C11 C12 1.376(14) . ?
C11 C16 1.403(13) . ?
C11 C17 1.515(14) . ?
C12 C13 1.373(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.400(13) . ?
C13 C18 1.482(14) . ?
C14 C15 1.341(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.374(14) . ?
C15 C15 1.51(2) 14_454 ?
C16 H16A 0.9300 . ?
C17 O6 1.246(12) . ?
C17 O5 1.265(12) . ?
C18 O7 1.255(12) . ?
C18 O8 1.264(13) . ?
O4 Zn1 1.957(7) 4_645 ?
O7 Zn1 1.964(7) 3_565 ?
N1 C102 1.496(13) . ?
N1 C101 1.529(13) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C103 1.504(16) . ?
N2 C104 1.512(17) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C105 1.542(19) . ?
N3 C106 1.549(19) . ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 0.9600 . ?
C105 H10P 0.9600 . ?
C106 H10Q 0.9600 . ?
C106 H10R 0.9600 . ?
C106 H10S 0.9600 . ?

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 O5 114.7(3) . . ?
O1 Zn1 O4 113.1(3) . 3_665 ?
O5 Zn1 O4 98.5(3) . 3_665 ?
O1 Zn1 O7 104.1(3) . 4_655 ?
O5 Zn1 O7 115.9(3) . 4_655 ?
O4 Zn1 O7 110.8(3) 3_665 4_655 ?
O2 C1 O1 125.8(9) . . ?
O2 C1 C2 119.0(10) . . ?
O1 C1 C2 115.2(8) . . ?
C3 C2 C9\ 120.9(9) . . ?
C3 C2 C1 121.0(9) . . ?
C9\ C2 C1 118.0(10) . . ?
C2 C3 C4 120.8(9) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C3 118.2(13) . 5_654 ?
C3 C4 C5 120.9(7) . . ?
C3 C4 C5 120.9(7) 5_654 . ?
C6 C5 C6 116.1(14) 5_654 . ?
C6 C5 C4 121.9(7) 5_654 . ?
C6 C5 C4 121.9(7) . . ?
C7 C6 C5 121.9(10) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C10 120.5(10) . . ?
C6 C7 C8 120.9(9) . . ?
C10 C7 C8 118.5(10) . . ?
O3 C8 O4 124.0(10) . . ?
O3 C8 C7 119.0(10) . . ?
O4 C8 C7 117.0(8) . . ?
C2 C9\ C2 118.2(13) 5_654 . ?
C2 C9\ H9\A 120.9 5_654 . ?
C2 C9\ H9\A 120.9 . . ?
C7 C10 C7 119.0(14) . 5_654 ?
C7 C10 H10A 120.5 . . ?
C7 C10 H10A 120.5 5_654 . ?
C12 C11 C16 117.9(9) . . ?
C12 C11 C17 122.2(9) . . ?
C16 C11 C17 119.5(9) . . ?
C13 C12 C11 120.7(9) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 118.9(9) . . ?
C12 C13 C18 120.2(8) . . ?
C14 C13 C18 120.9(10) . . ?
C15 C14 C13 121.9(10) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 C16 118.5(9) . . ?
C14 C15 C15 121.2(7) . 14_454 ?
C16 C15 C15 120.3(7) . 14_454 ?
C15 C16 C11 121.9(10) . . ?
C15 C16 H16A 119.1 . . ?
C11 C16 H16A 119.1 . . ?
O6 C17 O5 123.5(9) . . ?
O6 C17 C11 118.7(10) . . ?
O5 C17 C11 117.7(8) . . ?
O7 C18 O8 123.9(10) . . ?
O7 C18 C13 116.4(9) . . ?
O8 C18 C13 119.4(10) . . ?
C1 O1 Zn1 122.0(6) . . ?
C8 O4 Zn1 119.5(7) . 4_645 ?
C17 O5 Zn1 113.8(6) . . ?
C18 O7 Zn1 121.9(6) . 3_565 ?
C102 N1 C101 112.9(11) . . ?
C102 N1 H1A 109.0 . . ?
C101 N1 H1A 109.0 . . ?
C102 N1 H1B 109.0 . . ?
C101 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C103 N2 C104 106.0(18) . . ?
C103 N2 H2A 110.5 . . ?
C104 N2 H2A 110.5 . . ?
C103 N2 H2B 110.5 . . ?
C104 N2 H2B 110.5 . . ?
H2A N2 H2B 108.7 . . ?
C105 N3 C106 109(3) . . ?
C105 N3 H3B 109.9 . . ?
C106 N3 H3B 109.9 . . ?
C105 N3 H3C 109.9 . . ?
C106 N3 H3C 109.9 . . ?
H3B N3 H3C 108.3 . . ?
N1 C101 H10B 109.5 . . ?
N1 C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N1 C101 H10D 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N1 C102 H10E 109.5 . . ?
N1 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N1 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N2 C103 H10H 109.5 . . ?
N2 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N2 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
N2 C104 H10K 109.5 . . ?
N2 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N2 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
N3 C105 H10N 109.5 . . ?
N3 C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
N3 C105 H10P 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
N3 C106 H10Q 109.5 . . ?
N3 C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
N3 C106 H10S 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.194