# Electronic Supplementary MAterial for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_email       YYG@FJIRSM.AC.CN

_publ_section_title              
;
Single- or Double-Stranded Helices Sustained Molecular
Bilayer Architecture
;
loop_
_publ_author_name
'Yuan-Gen Yao.'
'Xin-Yi Cao.'
'Jian-Kai Cheng.'
'Zhao-Ji Li.'
'Ye-Yan Qin.'
;
Jian Zhang
;

# Attachment 'complex_1.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 681403'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H6 O8 Zn2'
_chemical_formula_weight         384.89

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'
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   P2(1)/c

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

_cell_length_a                   8.552(3)
_cell_length_b                   4.9588(17)
_cell_length_c                   24.778(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.154(6)
_cell_angle_gamma                90.00
_cell_volume                     1046.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3033
_cell_measurement_theta_min      3.0256
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6908

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7354
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2318
_reflns_number_gt                2120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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.
dfix 0.83 O1W H1Wa
;

_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)+(0.0462P)²+1.7264P] 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         2318
_refine_ls_number_parameters     182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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 0.32049(3) 0.14191(6) 0.098821(11) 0.01089(11) Uani 1 1 d . . .
Zn2 Zn -0.40059(4) 1.21651(7) 0.223313(13) 0.01562(12) Uani 1 1 d . . .
O1 O -0.3097(2) 0.9907(4) 0.17054(8) 0.0176(4) Uani 1 1 d . . .
O1W O -0.4421(2) 0.9905(4) 0.28463(8) 0.0197(4) Uani 1 1 d D . .
O2 O -0.4544(2) 1.0577(4) 0.09168(8) 0.0151(4) Uani 1 1 d . . .
O3 O -0.2208(2) 0.0968(4) -0.04357(8) 0.0134(4) Uani 1 1 d . . .
O4 O -0.3275(2) 0.4846(4) -0.07334(8) 0.0139(4) Uani 1 1 d . . .
O5 O 0.2053(2) -0.0705(5) 0.24893(8) 0.0195(4) Uani 1 1 d . . .
O6 O 0.3154(2) -0.0150(4) 0.17191(8) 0.0160(4) Uani 1 1 d . . .
O7 O 0.0819(2) 0.2710(4) 0.12927(8) 0.0170(4) Uani 1 1 d . . .
C1 C -0.2517(3) 0.7326(5) 0.09475(11) 0.0115(5) Uani 1 1 d . . .
C2 C -0.2914(3) 0.6568(5) 0.04106(11) 0.0109(5) Uani 1 1 d . . .
H2A H -0.3726 0.7438 0.0204 0.013 Uiso 1 1 calc R . .
C3 C -0.2086(3) 0.4499(5) 0.01866(10) 0.0106(5) Uani 1 1 d . . .
C4 C -0.0858(3) 0.3217(5) 0.04952(11) 0.0121(5) Uani 1 1 d . . .
H4A H -0.0314 0.1815 0.0347 0.015 Uiso 1 1 calc R . .
C5 C -0.0454(3) 0.4044(6) 0.10232(11) 0.0132(5) Uani 1 1 d . . .
C6 C -0.1282(3) 0.6057(6) 0.12580(11) 0.0131(5) Uani 1 1 d . . .
H6A H -0.1022 0.6560 0.1616 0.016 Uiso 1 1 calc R . .
C7 C -0.3464(3) 0.9451(5) 0.12063(11) 0.0125(5) Uani 1 1 d . . .
C8 C -0.2548(3) 0.3419(5) -0.03680(10) 0.0104(5) Uani 1 1 d . . .
C9 C 0.0792(3) 0.2297(6) 0.18591(11) 0.0168(6) Uani 1 1 d . . .
H9A H -0.0214 0.1563 0.1938 0.020 Uiso 1 1 calc R . .
H9B H 0.0957 0.3990 0.2052 0.020 Uiso 1 1 calc R . .
C10 C 0.2094(3) 0.0338(6) 0.20308(11) 0.0145(5) Uani 1 1 d . . .
H1WA H -0.4309 1.0685 0.3151 0.039(12) Uiso 1 1 d RD . .


_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 O3 1.9475(19) 3 ?
Zn1 O4 1.959(2) 3_565 ?
Zn1 O6 1.975(2) . ?
Zn1 O2 1.993(2) 1_645 ?
Zn1 O7 2.328(2) . ?
Zn2 O1W 1.910(2) 2_455 ?
Zn2 O1 1.937(2) . ?
Zn2 O1W 1.946(2) . ?
Zn2 O5 2.043(2) 2_565 ?
O1 C7 1.268(3) . ?
O1W Zn2 1.910(2) 2_445 ?
O1W H1WA 0.8460 . ?
O2 C7 1.249(3) . ?
O2 Zn1 1.993(2) 1_465 ?
O3 C8 1.264(3) . ?
O3 Zn1 1.9475(19) 3 ?
O4 C8 1.267(3) . ?
O4 Zn1 1.959(2) 3_565 ?
O5 C10 1.251(3) . ?
O5 Zn2 2.043(2) 2_535 ?
O6 C10 1.266(3) . ?
O7 C5 1.392(3) . ?
O7 C9 1.421(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.399(4) . ?
C1 C7 1.507(4) . ?
C2 C3 1.391(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C8 1.495(4) . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6A 0.9300 . ?
C9 C10 1.510(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 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
O3 Zn1 O4 111.85(8) 3 3_565 ?
O3 Zn1 O6 111.15(9) 3 . ?
O4 Zn1 O6 132.19(8) 3_565 . ?
O3 Zn1 O2 100.12(8) 3 1_645 ?
O4 Zn1 O2 96.41(8) 3_565 1_645 ?
O6 Zn1 O2 95.74(8) . 1_645 ?
O3 Zn1 O7 93.09(8) 3 . ?
O4 Zn1 O7 84.12(8) 3_565 . ?
O6 Zn1 O7 73.68(8) . . ?
O2 Zn1 O7 165.48(8) 1_645 . ?
O1W Zn2 O1 131.57(9) 2_455 . ?
O1W Zn2 O1W 108.30(5) 2_455 . ?
O1 Zn2 O1W 107.85(10) . . ?
O1W Zn2 O5 102.36(10) 2_455 2_565 ?
O1 Zn2 O5 99.24(9) . 2_565 ?
O1W Zn2 O5 103.64(9) . 2_565 ?
C7 O1 Zn2 132.99(18) . . ?
Zn2 O1W Zn2 120.35(11) 2_445 . ?
Zn2 O1W H1WA 116.0 2_445 . ?
Zn2 O1W H1WA 114.8 . . ?
C7 O2 Zn1 135.45(17) . 1_465 ?
C8 O3 Zn1 125.88(17) . 3 ?
C8 O4 Zn1 136.96(17) . 3_565 ?
C10 O5 Zn2 115.49(18) . 2_535 ?
C10 O6 Zn1 124.08(18) . . ?
C5 O7 C9 117.5(2) . . ?
C5 O7 Zn1 130.21(16) . . ?
C9 O7 Zn1 111.90(15) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 C7 120.0(2) . . ?
C6 C1 C7 119.2(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C8 121.9(2) . . ?
C4 C3 C8 117.7(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 O7 123.3(2) . . ?
C4 C5 O7 115.5(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 H6A 120.5 . . ?
C1 C6 H6A 120.5 . . ?
O2 C7 O1 125.9(2) . . ?
O2 C7 C1 117.8(2) . . ?
O1 C7 C1 116.3(2) . . ?
O3 C8 O4 123.1(2) . . ?
O3 C8 C3 114.9(2) . . ?
O4 C8 C3 121.9(2) . . ?
O7 C9 C10 107.1(2) . . ?
O7 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O7 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O5 C10 O6 123.7(3) . . ?
O5 C10 C9 116.2(2) . . ?
O6 C10 C9 120.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.102

# Attachment 'complex_2.cif'

data_aa
_database_code_depnum_ccdc_archive 'CCDC 681404'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 Cd3 N4 O16'
_chemical_formula_weight         1244.04

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   17.450(2)
_cell_length_b                   9.4100(6)
_cell_length_c                   28.870(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.810(6)
_cell_angle_gamma                90.00
_cell_volume                     4561.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133.1500
_cell_measurement_reflns_used    5468
_cell_measurement_theta_min      2.4256
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4519

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14994
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5118
_reflns_number_gt                4623
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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.
dfix 1.45 O7 C9
dfix 0.82 0.02 O1W H1Wa
dfix 0.82 0.02 O1W H1Wb
dfix 1.33 0.02 H1Wa H1Wb
;

_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)+(0.0601P)²+54.0903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00093(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5118
_refine_ls_number_parameters     330
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.005
_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
Cd1 Cd -0.50659(4) 1.2879(2) 0.40446(3) 0.0180(2) Uani 0.916(8) 1 d P . 1
Cd1' Cd -0.5123(4) 1.342(3) 0.4152(7) 0.020(4) Uani 0.084(8) 1 d P . -2
Cd2 Cd -0.5000 1.5000 0.5000 0.02485(19) Uani 1 2 d S . .
O1W O -0.2569(3) 0.8271(6) 0.13340(17) 0.0437(11) Uani 1 1 d D . .
H1WA H -0.301(3) 0.808(10) 0.114(2) 0.066 Uiso 1 1 d D . .
H1WB H -0.227(4) 0.853(10) 0.117(2) 0.066 Uiso 1 1 d D . .
O1 O -0.4571(2) 2.2770(4) 0.48811(14) 0.0290(8) Uani 1 1 d . . .
O2 O -0.4000(3) 2.2352(6) 0.56507(17) 0.0475(12) Uani 1 1 d . . .
O3 O -0.1259(2) 1.7188(5) 0.41452(16) 0.0341(10) Uani 1 1 d . . .
O4 O -0.1167(3) 1.9281(5) 0.45114(17) 0.0409(11) Uani 1 1 d . . .
O5 O -0.3749(2) 1.4255(5) 0.40043(17) 0.0362(10) Uani 1 1 d . . .
O6 O -0.4681(2) 1.5185(4) 0.42859(14) 0.0280(8) Uani 1 1 d . . .
O7 O -0.3938(3) 2.0262(6) 0.46581(19) 0.0489(13) Uani 1 1 d D . .
N1 N -0.4754(3) 1.1080(5) 0.36223(16) 0.0241(9) Uani 1 1 d . . .
N2 N -0.4197(3) 0.4081(5) 0.16543(16) 0.0238(9) Uani 1 1 d . . .
C1 C -0.2380(3) 1.8050(6) 0.43729(17) 0.0226(10) Uani 1 1 d . . .
C2 C -0.2798(3) 1.6777(5) 0.42552(17) 0.0189(9) Uani 1 1 d . . .
H2A H -0.2562 1.6008 0.4146 0.023 Uiso 1 1 calc R . .
C3 C -0.3567(3) 1.6658(6) 0.43014(17) 0.0214(10) Uani 1 1 d . . .
C4 C -0.3934(3) 1.7821(7) 0.44436(19) 0.0286(12) Uani 1 1 d . . .
H4A H -0.4452 1.7743 0.4470 0.034 Uiso 1 1 calc R . .
C5 C -0.3530(4) 1.9100(7) 0.4547(2) 0.0318(12) Uani 1 1 d . . .
C6 C -0.2748(3) 1.9214(6) 0.45155(19) 0.0281(11) Uani 1 1 d . . .
H6A H -0.2474 2.0069 0.4590 0.034 Uiso 1 1 calc R . .
C7 C -0.1544(3) 1.8180(6) 0.43451(19) 0.0255(11) Uani 1 1 d . . .
C8 C -0.4008(3) 1.5258(6) 0.41872(18) 0.0244(11) Uani 1 1 d . . .
C9 C -0.3737(7) 2.0702(11) 0.5124(3) 0.072(3) Uani 1 1 d D . .
H9A H -0.3165 2.0846 0.5228 0.087 Uiso 1 1 calc R . .
H9B H -0.3863 1.9946 0.5320 0.087 Uiso 1 1 calc R . .
C10 C -0.4144(4) 2.2064(7) 0.5223(2) 0.0400(15) Uani 1 1 d . . .
C11 C -0.4077(3) 1.1170(6) 0.3486(2) 0.0291(12) Uani 1 1 d . . .
H11A H -0.3797 1.2023 0.3533 0.035 Uiso 1 1 calc R . .
C12 C -0.3783(4) 1.0051(6) 0.3281(2) 0.0300(12) Uani 1 1 d . . .
H12A H -0.3318 1.0162 0.3187 0.036 Uiso 1 1 calc R . .
C13 C -0.4179(3) 0.8748(6) 0.32128(18) 0.0247(11) Uani 1 1 d . . .
C14 C -0.4890(3) 0.8690(6) 0.3342(2) 0.0292(12) Uani 1 1 d . . .
H14A H -0.5188 0.7857 0.3292 0.035 Uiso 1 1 calc R . .
C15 C -0.5157(3) 0.9844(6) 0.3541(2) 0.0290(12) Uani 1 1 d . . .
H15A H -0.5635 0.9772 0.3623 0.035 Uiso 1 1 calc R . .
C16 C -0.3855(3) 0.7462(6) 0.3027(2) 0.0277(11) Uani 1 1 d . . .
H16A H -0.4206 0.7228 0.2713 0.033 Uiso 1 1 calc R . .
H16B H -0.3870 0.6671 0.3240 0.033 Uiso 1 1 calc R . .
C17 C -0.3009(3) 0.7599(6) 0.2979(2) 0.0280(11) Uani 1 1 d . . .
H17A H -0.2672 0.8003 0.3273 0.034 Uiso 1 1 calc R . .
H17B H -0.3011 0.8250 0.2718 0.034 Uiso 1 1 calc R . .
C18 C -0.2657(3) 0.6173(6) 0.2881(2) 0.0303(12) Uani 1 1 d . . .
H18A H -0.2139 0.6336 0.2827 0.036 Uiso 1 1 calc R . .
H18B H -0.2581 0.5568 0.3162 0.036 Uiso 1 1 calc R . .
C19 C -0.3185(3) 0.5426(6) 0.24505(19) 0.0244(10) Uani 1 1 d . . .
C20 C -0.3602(4) 0.4213(6) 0.2502(2) 0.0306(12) Uani 1 1 d . . .
H20A H -0.3547 0.3822 0.2805 0.037 Uiso 1 1 calc R . .
C21 C -0.4102(3) 0.3586(6) 0.20988(19) 0.0278(11) Uani 1 1 d . . .
H21A H -0.4385 0.2780 0.2140 0.033 Uiso 1 1 calc R . .
C22 C -0.3793(3) 0.5266(6) 0.16038(19) 0.0237(10) Uani 1 1 d . . .
H22A H -0.3860 0.5637 0.1297 0.028 Uiso 1 1 calc R . .
C23 C -0.3281(3) 0.5955(6) 0.19908(19) 0.0247(10) Uani 1 1 d . . .
H23A H -0.3006 0.6763 0.1942 0.030 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
Cd1 N1 2.239(5) . ?
Cd1 O3 2.274(4) 3_445 ?
Cd1 O6 2.321(4) . ?
Cd1 O1 2.335(4) 1_545 ?
Cd1 N2 2.364(4) 2_465 ?
Cd1 Cd2 3.3808(19) . ?
Cd1' O6 1.83(2) . ?
Cd1' O1 2.151(10) 1_545 ?
Cd1' O3 2.293(7) 3_445 ?
Cd1' N2 2.390(10) 2_465 ?
Cd1' O4 2.47(2) 3_445 ?
Cd1' C8 2.583(12) . ?
Cd1' C7 2.695(13) 3_445 ?
Cd1' Cd2 2.82(3) . ?
Cd2 O4 2.243(4) 7_486 ?
Cd2 O4 2.243(4) 3_445 ?
Cd2 O6 2.283(4) . ?
Cd2 O6 2.283(4) 5_486 ?
Cd2 O1 2.285(4) 5_496 ?
Cd2 O1 2.285(4) 1_545 ?
Cd2 Cd1' 2.82(3) 5_486 ?
Cd2 Cd1 3.3808(19) 5_486 ?
O1W H1WA 0.84(2) . ?
O1W H1WB 0.83(2) . ?
O1 C10 1.253(8) . ?
O1 Cd1' 2.151(10) 1_565 ?
O1 Cd2 2.285(4) 1_565 ?
O1 Cd1 2.335(4) 1_565 ?
O2 C10 1.222(8) . ?
O3 C7 1.269(8) . ?
O3 Cd1 2.274(4) 3 ?
O3 Cd1' 2.293(7) 3 ?
O4 C7 1.251(7) . ?
O4 Cd2 2.243(4) 3 ?
O4 Cd1' 2.47(2) 3 ?
O5 C8 1.227(7) . ?
O6 C8 1.284(6) . ?
O7 C9 1.358(9) . ?
O7 C5 1.390(8) . ?
N1 C11 1.346(7) . ?
N1 C15 1.346(7) . ?
N2 C21 1.332(7) . ?
N2 C22 1.348(7) . ?
N2 Cd1 2.364(4) 2_445 ?
N2 Cd1' 2.390(10) 2_445 ?
C1 C6 1.388(8) . ?
C1 C2 1.395(7) . ?
C1 C7 1.487(7) . ?
C2 C3 1.389(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(8) . ?
C3 C8 1.516(7) . ?
C4 C5 1.386(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(8) . ?
C6 H6A 0.9300 . ?
C7 Cd1' 2.695(13) 3 ?
C9 C10 1.529(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.374(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.390(8) . ?
C13 C16 1.496(8) . ?
C14 C15 1.368(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.525(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.534(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.505(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.383(8) . ?
C19 C23 1.384(8) . ?
C20 C21 1.381(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.386(8) . ?
C22 H22A 0.9300 . ?
C23 H23A 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
N1 Cd1 O3 102.72(18) . 3_445 ?
N1 Cd1 O6 140.99(15) . . ?
O3 Cd1 O6 115.40(17) 3_445 . ?
N1 Cd1 O1 116.99(16) . 1_545 ?
O3 Cd1 O1 87.05(15) 3_445 1_545 ?
O6 Cd1 O1 74.67(15) . 1_545 ?
N1 Cd1 N2 93.06(16) . 2_465 ?
O3 Cd1 N2 86.66(15) 3_445 2_465 ?
O6 Cd1 N2 81.65(15) . 2_465 ?
O1 Cd1 N2 149.95(18) 1_545 2_465 ?
N1 Cd1 Cd2 158.67(12) . . ?
O3 Cd1 Cd2 83.89(13) 3_445 . ?
O6 Cd1 Cd2 42.32(10) . . ?
O1 Cd1 Cd2 42.38(10) 1_545 . ?
N2 Cd1 Cd2 107.68(13) 2_465 . ?
O6 Cd1' O1 90.1(9) . 1_545 ?
O6 Cd1' O3 140.9(14) . 3_445 ?
O1 Cd1' O3 91.1(3) 1_545 3_445 ?
O6 Cd1' N2 92.2(4) . 2_465 ?
O1 Cd1' N2 176.8(3) 1_545 2_465 ?
O3 Cd1' N2 85.6(3) 3_445 2_465 ?
O6 Cd1' O4 86.0(12) . 3_445 ?
O1 Cd1' O4 82.4(7) 1_545 3_445 ?
O3 Cd1' O4 55.5(3) 3_445 3_445 ?
N2 Cd1' O4 95.6(5) 2_465 3_445 ?
O6 Cd1' C8 27.61(19) . . ?
O1 Cd1' C8 91.2(5) 1_545 . ?
O3 Cd1' C8 168.3(13) 3_445 . ?
N2 Cd1' C8 91.9(2) 2_465 . ?
O4 Cd1' C8 113.5(11) 3_445 . ?
O6 Cd1' C7 113.1(13) . 3_445 ?
O1 Cd1' C7 88.0(5) 1_545 3_445 ?
O3 Cd1' C7 28.0(2) 3_445 3_445 ?
N2 Cd1' C7 89.0(2) 2_465 3_445 ?
O4 Cd1' C7 27.6(2) 3_445 3_445 ?
C8 Cd1' C7 140.7(13) . 3_445 ?
O6 Cd1' Cd2 53.9(8) . . ?
O1 Cd1' Cd2 52.7(6) 1_545 . ?
O3 Cd1' Cd2 97.8(7) 3_445 . ?
N2 Cd1' Cd2 127.5(10) 2_465 . ?
O4 Cd1' Cd2 49.7(6) 3_445 . ?
C8 Cd1' Cd2 74.7(7) . . ?
C7 Cd1' Cd2 73.9(7) 3_445 . ?
O4 Cd2 O4 180.000(1) 7_486 3_445 ?
O4 Cd2 O6 98.17(16) 7_486 . ?
O4 Cd2 O6 81.83(16) 3_445 . ?
O4 Cd2 O6 81.83(16) 7_486 5_486 ?
O4 Cd2 O6 98.17(16) 3_445 5_486 ?
O6 Cd2 O6 180.000(1) . 5_486 ?
O4 Cd2 O1 84.66(17) 7_486 5_496 ?
O4 Cd2 O1 95.34(17) 3_445 5_496 ?
O6 Cd2 O1 103.64(14) . 5_496 ?
O6 Cd2 O1 76.36(14) 5_486 5_496 ?
O4 Cd2 O1 95.34(17) 7_486 1_545 ?
O4 Cd2 O1 84.66(17) 3_445 1_545 ?
O6 Cd2 O1 76.36(14) . 1_545 ?
O6 Cd2 O1 103.64(14) 5_486 1_545 ?
O1 Cd2 O1 180.000(2) 5_496 1_545 ?
O4 Cd2 Cd1' 56.9(2) 7_486 5_486 ?
O4 Cd2 Cd1' 123.1(2) 3_445 5_486 ?
O6 Cd2 Cd1' 139.78(19) . 5_486 ?
O6 Cd2 Cd1' 40.22(19) 5_486 5_486 ?
O1 Cd2 Cd1' 48.4(3) 5_496 5_486 ?
O1 Cd2 Cd1' 131.6(3) 1_545 5_486 ?
O4 Cd2 Cd1' 123.1(2) 7_486 . ?
O4 Cd2 Cd1' 56.9(2) 3_445 . ?
O6 Cd2 Cd1' 40.22(19) . . ?
O6 Cd2 Cd1' 139.78(19) 5_486 . ?
O1 Cd2 Cd1' 131.6(3) 5_496 . ?
O1 Cd2 Cd1' 48.4(3) 1_545 . ?
Cd1' Cd2 Cd1' 180.000(2) 5_486 . ?
O4 Cd2 Cd1 120.95(14) 7_486 . ?
O4 Cd2 Cd1 59.05(14) 3_445 . ?
O6 Cd2 Cd1 43.19(10) . . ?
O6 Cd2 Cd1 136.81(10) 5_486 . ?
O1 Cd2 Cd1 136.46(10) 5_496 . ?
O1 Cd2 Cd1 43.54(10) 1_545 . ?
Cd1' Cd2 Cd1 175.1(2) 5_486 . ?
Cd1' Cd2 Cd1 4.9(2) . . ?
O4 Cd2 Cd1 59.05(14) 7_486 5_486 ?
O4 Cd2 Cd1 120.95(14) 3_445 5_486 ?
O6 Cd2 Cd1 136.81(10) . 5_486 ?
O6 Cd2 Cd1 43.19(10) 5_486 5_486 ?
O1 Cd2 Cd1 43.54(10) 5_496 5_486 ?
O1 Cd2 Cd1 136.46(10) 1_545 5_486 ?
Cd1' Cd2 Cd1 4.9(2) 5_486 5_486 ?
Cd1' Cd2 Cd1 175.1(2) . 5_486 ?
Cd1 Cd2 Cd1 180.0 . 5_486 ?
H1WA O1W H1WB 106(3) . . ?
C10 O1 Cd1' 158.9(9) . 1_565 ?
C10 O1 Cd2 121.2(4) . 1_565 ?
Cd1' O1 Cd2 78.9(8) 1_565 1_565 ?
C10 O1 Cd1 144.1(4) . 1_565 ?
Cd1' O1 Cd1 15.2(8) 1_565 1_565 ?
Cd2 O1 Cd1 94.08(15) 1_565 1_565 ?
C7 O3 Cd1 109.5(3) . 3 ?
C7 O3 Cd1' 93.9(8) . 3 ?
Cd1 O3 Cd1' 15.6(7) 3 3 ?
C7 O4 Cd2 141.6(4) . 3 ?
C7 O4 Cd1' 86.5(6) . 3 ?
Cd2 O4 Cd1' 73.4(5) 3 3 ?
C8 O6 Cd1' 111.2(8) . . ?
C8 O6 Cd2 131.8(3) . . ?
Cd1' O6 Cd2 85.9(6) . . ?
C8 O6 Cd1 101.0(3) . . ?
Cd1' O6 Cd1 10.4(7) . . ?
Cd2 O6 Cd1 94.49(14) . . ?
C9 O7 C5 117.3(6) . . ?
C11 N1 C15 117.5(5) . . ?
C11 N1 Cd1 118.4(4) . . ?
C15 N1 Cd1 123.8(4) . . ?
C21 N2 C22 117.5(5) . . ?
C21 N2 Cd1 123.4(4) . 2_445 ?
C22 N2 Cd1 118.8(3) . 2_445 ?
C21 N2 Cd1' 138.3(8) . 2_445 ?
C22 N2 Cd1' 104.2(8) . 2_445 ?
Cd1 N2 Cd1' 15.0(7) 2_445 2_445 ?
C6 C1 C2 119.8(5) . . ?
C6 C1 C7 119.4(5) . . ?
C2 C1 C7 120.9(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 C8 120.1(5) . . ?
C2 C3 C8 119.7(5) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 O7 118.0(5) . . ?
C4 C5 C6 120.2(6) . . ?
O7 C5 C6 121.7(6) . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
O4 C7 O3 123.6(5) . . ?
O4 C7 C1 118.0(5) . . ?
O3 C7 C1 118.4(5) . . ?
O4 C7 Cd1' 65.9(7) . 3 ?
O3 C7 Cd1' 58.1(7) . 3 ?
C1 C7 Cd1' 171.5(5) . 3 ?
O5 C8 O6 121.4(5) . . ?
O5 C8 C3 122.5(5) . . ?
O6 C8 C3 116.1(5) . . ?
O5 C8 Cd1' 80.3(7) . . ?
O6 C8 Cd1' 41.2(7) . . ?
C3 C8 Cd1' 157.2(8) . . ?
O7 C9 C10 115.7(7) . . ?
O7 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
O7 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
O2 C10 O1 126.3(6) . . ?
O2 C10 C9 113.4(6) . . ?
O1 C10 C9 120.3(6) . . ?
N1 C11 C12 122.5(5) . . ?
N1 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 116.1(5) . . ?
C14 C13 C16 121.1(5) . . ?
C12 C13 C16 122.8(5) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
N1 C15 C14 122.6(5) . . ?
N1 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C13 C16 C17 115.7(5) . . ?
C13 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C13 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 112.9(5) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 112.0(5) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C23 118.0(5) . . ?
C20 C19 C18 121.3(5) . . ?
C23 C19 C18 120.7(5) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
N2 C21 C20 123.1(5) . . ?
N2 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N2 C22 C23 122.7(5) . . ?
N2 C22 H22A 118.6 . . ?
C23 C22 H22A 118.6 . . ?
C19 C23 C22 119.2(5) . . ?
C19 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?

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 H1WA O2 0.84(2) 1.95(2) 2.790(7) 177(7) 6_585
O1W H1WB O5 0.83(2) 2.09(3) 2.886(6) 160(7) 4_445

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.502
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.157


