# 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

_publ_contact_author_name        'Zhong-Min Su'
_publ_contact_author_email       ZMSU@NENU.EDU.CN

_publ_section_title              
;
Unprecedented interweaving of single-helical chains
into a chiral metal-organic framework based on a flexible ligand
;
loop_
_publ_author_name
'Zhong-Min Su'
'Ya-Qian Lan'
'Yi Liao'
'Kui-Zhan Shao'
'Shuixing Wu'
;
Yan-Hong Xu
;

# Attachment '1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 709790'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 N8 O14 Zn3'
_chemical_formula_sum            'C20 H26 N8 O14 Zn3'
_chemical_formula_weight         798.60

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           Trigonal
_symmetry_space_group_name_H-M   P3221

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

_cell_length_a                   11.321(2)
_cell_length_b                   11.321(2)
_cell_length_c                   19.872(3)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_volume                     2205.7(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_T_max  0.6210
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11231
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2601
_reflns_number_gt                2172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 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. The ISOR instructions were
applied for C10 C10' O2W O2W' O3 O4' atoms owing to the NON POSITIVE DEFINITE.
The DFIX instructions were used to restrain the bond length between C9 C10,
C10 O3, C10 O4, C9 C10', C10' O3', C10' O4'.
;

_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)+(0.1109P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         2601
_refine_ls_number_parameters     243
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.066
_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 0.40838(9) 0.11015(9) 0.55507(4) 0.0408(3) Uani 1 1 d . . .
Zn2 Zn 0.37823(17) 0.37823(17) 0.5000 0.0737(5) Uani 1 2 d S . .
C1 C 0.6805(8) 0.1680(8) 0.6109(4) 0.0442(18) Uani 1 1 d . . .
H1 H 0.7100 0.1575 0.5688 0.053 Uiso 1 1 calc R . .
C2 C 0.7509(8) 0.1923(9) 0.6676(4) 0.051(2) Uani 1 1 d . . .
H2 H 0.8375 0.2030 0.6722 0.061 Uiso 1 1 calc R . .
C3 C 0.5555(7) 0.1800(7) 0.6884(3) 0.0315(13) Uani 1 1 d . . .
C4 C 0.4465(8) 0.1867(7) 0.7233(3) 0.0362(14) Uani 1 1 d . . .
C5 C 0.2593(9) 0.1346(11) 0.7769(5) 0.063(3) Uani 1 1 d . . .
H5 H 0.1791 0.0869 0.8016 0.076 Uiso 1 1 calc R . .
C6 C 0.3114(9) 0.2625(10) 0.7553(5) 0.060(2) Uani 1 1 d . . .
H6 H 0.2739 0.3184 0.7616 0.071 Uiso 1 1 calc R . .
C7 C 0.5251(10) 0.4306(9) 0.6980(4) 0.0511(19) Uani 1 1 d . . .
H7A H 0.4749 0.4678 0.6755 0.061 Uiso 1 1 calc R . .
H7B H 0.5833 0.4223 0.6648 0.061 Uiso 1 1 calc R . .
C8 C 0.6140(8) 0.5299(8) 0.7515(3) 0.0414(17) Uani 1 1 d . . .
C9 C 0.7065(8) 0.2241(8) 0.7882(4) 0.056(2) Uani 1 1 d D . .
H9A H 0.7203 0.1500 0.8025 0.067 Uiso 1 1 calc R A 1
H9B H 0.6240 0.2092 0.8105 0.067 Uiso 1 1 calc R A 1
N1 N 0.5596(6) 0.1608(6) 0.6233(3) 0.0393(14) Uani 1 1 d . . .
N2 N 0.6709(5) 0.1985(6) 0.7186(3) 0.0339(12) Uani 1 1 d . B .
N3 N 0.3425(7) 0.0830(7) 0.7570(3) 0.0474(15) Uani 1 1 d . . .
N4 N 0.4293(6) 0.2965(7) 0.7226(3) 0.0432(15) Uani 1 1 d . . .
O1 O 0.5947(6) 0.4831(6) 0.8113(2) 0.0513(13) Uani 1 1 d . . .
O2 O 0.6979(7) 0.6455(7) 0.7341(3) 0.0663(17) Uani 1 1 d . . .
O5 O 0.3269(7) 0.2201(7) 0.5571(3) 0.0633(16) Uani 1 1 d . . .
C10 C 0.8163(17) 0.3456(15) 0.8199(7) 0.038(5) Uani 0.40(2) 1 d PDU B 1
O3 O 0.831(2) 0.331(2) 0.8792(7) 0.084(7) Uani 0.40(2) 1 d PDU B 1
O4 O 0.858(2) 0.4410(19) 0.7804(7) 0.053(6) Uani 0.40(2) 1 d PD . 1
O2W O 0.6632(16) 0.7438(13) 0.4066(6) 0.095(4) Uani 0.637(16) 1 d PU C 1
C10' C 0.8041(15) 0.3788(11) 0.7977(8) 0.052(5) Uani 0.60(2) 1 d PDU B 2
O3' O 0.8410(15) 0.4633(13) 0.7487(8) 0.076(5) Uani 0.60(2) 1 d PD . 2
O4' O 0.8541(14) 0.4216(16) 0.8558(7) 0.082(5) Uani 0.60(2) 1 d PDU . 2
O2W' O 0.868(3) 0.830(3) 0.4623(11) 0.099(8) Uani 0.363(16) 1 d PU C 2
O1W O 0.9433(9) 0.8983(11) 0.7296(5) 0.120(3) Uani 1 1 d . . .


_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 1.884(5) . ?
Zn1 O1 1.960(5) 2_654 ?
Zn1 N1 2.028(6) . ?
Zn1 N3 2.028(8) 4_556 ?
Zn2 O5 1.947(6) 6_556 ?
Zn2 O5 1.947(6) . ?
Zn2 O4' 2.079(17) 4_566 ?
Zn2 O4' 2.079(17) 2_654 ?
Zn2 O4 2.141(17) 2_654 ?
Zn2 O4 2.141(17) 4_566 ?
Zn2 O3' 2.462(15) 2_654 ?
Zn2 O3' 2.462(15) 4_566 ?
C1 C2 1.327(10) . ?
C1 N1 1.352(9) . ?
C1 H1 0.9300 . ?
C2 N2 1.384(9) . ?
C2 H2 0.9300 . ?
C3 N1 1.317(8) . ?
C3 N2 1.355(9) . ?
C3 C4 1.451(10) . ?
C4 N3 1.353(10) . ?
C4 N4 1.351(10) . ?
C5 C6 1.332(14) . ?
C5 N3 1.392(11) . ?
C5 H5 0.9300 . ?
C6 N4 1.356(11) . ?
C6 H6 0.9300 . ?
C7 N4 1.439(11) . ?
C7 C8 1.509(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.221(10) . ?
C8 O1 1.273(8) . ?
C9 N2 1.429(9) . ?
C9 C10 1.457(10) . ?
C9 C10' 1.546(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 Zn1 2.028(7) 4_556 ?
O1 Zn1 1.960(5) 3_665 ?
C10 O3 1.213(9) . ?
C10 O4 1.223(10) . ?
O4 Zn2 2.141(17) 3_665 ?
C10' O4' 1.271(9) . ?
C10' O3' 1.280(10) . ?
O3' Zn2 2.462(15) 3_665 ?
O4' Zn2 2.079(17) 3_665 ?
O2W' O2W' 1.67(5) 6_556 ?

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 O1 121.5(3) . 2_654 ?
O5 Zn1 N1 114.9(3) . . ?
O1 Zn1 N1 94.8(2) 2_654 . ?
O5 Zn1 N3 106.9(3) . 4_556 ?
O1 Zn1 N3 110.6(3) 2_654 4_556 ?
N1 Zn1 N3 107.1(2) . 4_556 ?
O5 Zn2 O5 105.0(4) 6_556 . ?
O5 Zn2 O4' 85.8(4) 6_556 4_566 ?
O5 Zn2 O4' 156.6(4) . 4_566 ?
O5 Zn2 O4' 156.6(4) 6_556 2_654 ?
O5 Zn2 O4' 85.8(4) . 2_654 ?
O4' Zn2 O4' 92.3(7) 4_566 2_654 ?
O5 Zn2 O4 114.6(4) 6_556 2_654 ?
O5 Zn2 O4 106.9(7) . 2_654 ?
O4' Zn2 O4 86.5(8) 4_566 2_654 ?
O4' Zn2 O4 42.0(4) 2_654 2_654 ?
O5 Zn2 O4 106.9(7) 6_556 4_566 ?
O5 Zn2 O4 114.6(4) . 4_566 ?
O4' Zn2 O4 42.0(4) 4_566 4_566 ?
O4' Zn2 O4 86.5(8) 2_654 4_566 ?
O4 Zn2 O4 109.0(13) 2_654 4_566 ?
O5 Zn2 O3' 99.4(4) 6_556 2_654 ?
O5 Zn2 O3' 106.2(4) . 2_654 ?
O4' Zn2 O3' 92.1(5) 4_566 2_654 ?
O4' Zn2 O3' 57.3(3) 2_654 2_654 ?
O4 Zn2 O3' 16.7(5) 2_654 2_654 ?
O4 Zn2 O3' 122.4(7) 4_566 2_654 ?
O5 Zn2 O3' 106.2(4) 6_556 4_566 ?
O5 Zn2 O3' 99.4(4) . 4_566 ?
O4' Zn2 O3' 57.3(3) 4_566 4_566 ?
O4' Zn2 O3' 92.1(5) 2_654 4_566 ?
O4 Zn2 O3' 122.4(7) 2_654 4_566 ?
O4 Zn2 O3' 16.7(5) 4_566 4_566 ?
O3' Zn2 O3' 137.4(7) 2_654 4_566 ?
C2 C1 N1 110.1(6) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 106.9(6) . . ?
C1 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
N1 C3 N2 110.5(6) . . ?
N1 C3 C4 125.4(6) . . ?
N2 C3 C4 124.0(5) . . ?
N3 C4 N4 109.9(7) . . ?
N3 C4 C3 125.8(7) . . ?
N4 C4 C3 124.1(7) . . ?
C6 C5 N3 109.9(8) . . ?
C6 C5 H5 125.1 . . ?
N3 C5 H5 125.1 . . ?
N4 C6 C5 107.5(7) . . ?
N4 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
N4 C7 C8 114.7(6) . . ?
N4 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N4 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O2 C8 O1 126.2(7) . . ?
O2 C8 C7 118.0(7) . . ?
O1 C8 C7 115.8(7) . . ?
N2 C9 C10 129.1(9) . . ?
N2 C9 C10' 108.5(8) . . ?
C10 C9 C10' 24.3(7) . . ?
N2 C9 H9A 105.0 . . ?
C10 C9 H9A 105.0 . . ?
C10' C9 H9A 127.7 . . ?
N2 C9 H9B 105.0 . . ?
C10 C9 H9B 105.0 . . ?
C10' C9 H9B 102.8 . . ?
H9A C9 H9B 105.9 . . ?
C3 N1 C1 106.6(6) . . ?
C3 N1 Zn1 127.5(5) . . ?
C1 N1 Zn1 125.6(5) . . ?
C3 N2 C2 105.8(5) . . ?
C3 N2 C9 127.7(6) . . ?
C2 N2 C9 126.4(6) . . ?
C4 N3 C5 104.7(8) . . ?
C4 N3 Zn1 132.6(5) . 4_556 ?
C5 N3 Zn1 122.6(6) . 4_556 ?
C6 N4 C4 107.9(7) . . ?
C6 N4 C7 125.2(7) . . ?
C4 N4 C7 126.5(7) . . ?
C8 O1 Zn1 123.0(5) . 3_665 ?
Zn1 O5 Zn2 125.1(4) . . ?
O3 C10 O4 136.3(14) . . ?
O3 C10 C9 113.9(13) . . ?
O4 C10 C9 109.1(12) . . ?
C10 O4 Zn2 107.7(9) . 3_665 ?
O4' C10' O3' 119.4(10) . . ?
O4' C10' C9 118.2(10) . . ?
O3' C10' C9 122.3(10) . . ?
C10' O3' Zn2 82.6(8) . 3_665 ?
C10' O4' Zn2 100.3(9) . 3_665 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.103


