# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zhong-Min Su'
_publ_contact_author_address     
;
Department of Chemistry
Institute of Functional Materials, Northeast Normal University
Chanchun
130024
CHINA
;

_publ_contact_author_email       ZMSU@NENU.EDU.CN

_publ_section_title              
;
A 3D chiral nanoporous coordination framework
consisting of homochiral nanotubes assembled from octuple helices
;
loop_
_publ_author_name
'Zhong-Min Su.'
'Xiang-Rong Hao.'
'Ya-Qian Lan.'
'Chao Qin.'
'Kuizhan Shao.'
;
Xin-long Wang
;
'En-Bo Wang.'

# Attachment 'h02.cif'

data_h02
_database_code_depnum_ccdc_archive 'CCDC 653346'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H38 Cd N3 O8'
_chemical_formula_weight         693.04

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 -1)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_symmetry_Int_Tables_number      178

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
'-y, -x, -z+5/6'
'x-y, -y, -z'
'x, x-y, -z+1/6'
'y, x, -z+1/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+2/3'

_cell_length_a                   26.712(4)
_cell_length_b                   26.712(4)
_cell_length_c                   15.919(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9837(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9677
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      30.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4284
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(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 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65176
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         30.85
_reflns_number_total             9677
_reflns_number_gt                5198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^)+(0.0310P)^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   -0.01(3)
_refine_ls_number_reflns         9677
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003

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 0.0000 0.418979(12) 0.3333 0.03632(9) Uani 1 2 d S . .
Cd2 Cd 0.420257(13) 0.420257(13) -0.3333 0.04232(10) Uani 1 2 d S . .
O1 O 0.02940(11) 0.41586(12) 0.19921(15) 0.0611(7) Uani 1 1 d . . .
O2 O 0.06965(13) 0.38779(15) 0.29364(19) 0.0868(10) Uani 1 1 d . . .
O3 O 0.32341(11) 0.39565(12) -0.29608(16) 0.0647(8) Uani 1 1 d . . .
O4 O 0.38992(11) 0.41915(12) -0.19900(14) 0.0587(7) Uani 1 1 d . . .
O5 O -0.05904(10) 0.48565(11) 0.37540(16) 0.0600(6) Uani 1 1 d . . .
O6 O -0.07861(10) 0.41868(13) 0.28121(17) 0.0758(8) Uani 1 1 d . . .
C1 C 0.10313(17) 0.3974(2) 0.1518(2) 0.0696(13) Uani 1 1 d . . .
C2 C 0.1452(2) 0.3851(3) 0.1752(3) 0.116(2) Uani 1 1 d . . .
H2A H 0.1477 0.3754 0.2319 0.139 Uiso 1 1 calc R . .
C3 C 0.1850(2) 0.3869(3) 0.1143(3) 0.141(3) Uani 1 1 d . . .
H3A H 0.2162 0.3817 0.1315 0.169 Uiso 1 1 calc R . .
C4 C 0.17892(19) 0.3960(2) 0.0304(2) 0.0746(14) Uani 1 1 d . . .
C5 C 0.13100(17) 0.40130(19) 0.0095(2) 0.0680(11) Uani 1 1 d . . .
H5A H 0.1239 0.4050 -0.0480 0.082 Uiso 1 1 calc R . .
C6 C 0.09358(14) 0.40137(17) 0.0690(2) 0.0558(10) Uani 1 1 d . . .
H6A H 0.0610 0.4042 0.0520 0.067 Uiso 1 1 calc R . .
C7 C 0.29859(16) 0.40254(17) -0.1554(2) 0.0560(10) Uani 1 1 d . . .
C8 C 0.24208(19) 0.3846(2) -0.1750(3) 0.0916(16) Uani 1 1 d . . .
H8A H 0.2293 0.3735 -0.2311 0.110 Uiso 1 1 calc R . .
C9 C 0.2028(2) 0.3821(3) -0.1154(3) 0.105(2) Uani 1 1 d . . .
H9A H 0.1639 0.3693 -0.1310 0.127 Uiso 1 1 calc R . .
C10 C 0.22077(18) 0.3984(2) -0.0331(3) 0.0700(12) Uani 1 1 d . . .
C11 C 0.27621(18) 0.4143(2) -0.0123(2) 0.0869(15) Uani 1 1 d . . .
H11A H 0.2889 0.4257 0.0439 0.104 Uiso 1 1 calc R . .
C12 C 0.31418(19) 0.4144(2) -0.0703(3) 0.0879(15) Uani 1 1 d . . .
H12A H 0.3515 0.4227 -0.0528 0.106 Uiso 1 1 calc R . .
C13 C 0.06509(16) 0.39999(18) 0.2195(3) 0.0576(11) Uani 1 1 d . . .
C14 C 0.34085(17) 0.40635(16) -0.2208(3) 0.0510(9) Uani 1 1 d . . .
C15 C -0.14546(15) 0.44977(16) 0.2987(3) 0.0601(10) Uani 1 1 d . . .
C16 C -0.17466(17) 0.4270(2) 0.2226(3) 0.0881(15) Uani 1 1 d . . .
H16A H -0.1587 0.4124 0.1829 0.106 Uiso 1 1 calc R . .
C17 C -0.22503(19) 0.4254(2) 0.2043(3) 0.1038(18) Uani 1 1 d . . .
H17A H -0.2441 0.4092 0.1526 0.125 Uiso 1 1 calc R . .
C18 C -0.24888(15) 0.44725(18) 0.2604(3) 0.0716(11) Uani 1 1 d . . .
C19 C -0.22142(18) 0.4686(2) 0.3361(3) 0.0907(14) Uani 1 1 d . . .
H19A H -0.2387 0.4816 0.3762 0.109 Uiso 1 1 calc R . .
C20 C -0.16913(18) 0.4715(2) 0.3557(3) 0.0833(13) Uani 1 1 d . . .
H20A H -0.1500 0.4882 0.4072 0.100 Uiso 1 1 calc R . .
C21 C -0.09060(13) 0.45149(17) 0.3191(2) 0.0492(9) 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
Cd1 0.02713(16) 0.04433(15) 0.0318(2) 0.00187(7) 0.00374(14) 0.01357(8)
Cd2 0.04967(16) 0.04967(16) 0.0312(2) -0.00631(8) 0.00631(8) 0.02753(18)
O1 0.0559(16) 0.0891(19) 0.0480(16) -0.0009(14) 0.0090(12) 0.0435(15)
O2 0.094(2) 0.153(3) 0.0468(17) 0.0189(19) 0.0261(17) 0.087(2)
O3 0.0677(17) 0.101(2) 0.0365(15) -0.0072(14) 0.0070(13) 0.0504(16)
O4 0.0571(16) 0.0905(19) 0.0411(15) 0.0011(13) 0.0111(12) 0.0463(15)
O5 0.0420(14) 0.0654(17) 0.0610(15) 0.0095(12) -0.0062(12) 0.0181(13)
O6 0.0451(15) 0.103(2) 0.091(2) -0.0177(17) -0.0136(13) 0.0458(16)
C1 0.060(3) 0.131(4) 0.040(2) 0.007(2) 0.0152(19) 0.065(3)
C2 0.126(4) 0.267(7) 0.031(3) 0.017(3) 0.018(3) 0.157(5)
C3 0.138(5) 0.338(9) 0.038(3) 0.029(4) 0.014(3) 0.188(6)
C4 0.075(3) 0.153(4) 0.028(2) 0.011(2) 0.010(2) 0.081(3)
C5 0.077(3) 0.123(3) 0.036(2) 0.006(2) 0.002(2) 0.073(3)
C6 0.046(2) 0.101(3) 0.038(2) 0.0085(19) 0.0090(16) 0.050(2)
C7 0.059(2) 0.088(3) 0.036(2) 0.006(2) 0.0083(19) 0.047(2)
C8 0.080(3) 0.188(5) 0.033(2) -0.006(3) -0.004(2) 0.087(3)
C9 0.084(3) 0.241(7) 0.031(2) 0.001(3) 0.009(2) 0.111(4)
C10 0.064(3) 0.137(4) 0.039(2) 0.007(2) 0.013(2) 0.073(3)
C11 0.066(3) 0.171(5) 0.037(2) -0.021(3) 0.000(2) 0.069(3)
C12 0.061(3) 0.153(5) 0.056(3) -0.018(3) 0.002(2) 0.059(3)
C13 0.041(2) 0.090(3) 0.050(3) -0.010(2) 0.0089(19) 0.038(2)
C14 0.049(2) 0.061(2) 0.046(2) -0.0013(18) 0.0112(19) 0.031(2)
C15 0.048(2) 0.058(2) 0.081(3) -0.010(2) -0.0100(19) 0.0320(19)
C16 0.064(3) 0.133(4) 0.090(3) -0.036(3) -0.026(2) 0.067(3)
C17 0.071(3) 0.154(5) 0.115(4) -0.071(3) -0.043(3) 0.077(3)
C18 0.045(2) 0.089(3) 0.086(3) -0.001(3) -0.004(2) 0.037(2)
C19 0.070(3) 0.142(4) 0.080(3) -0.017(3) 0.000(3) 0.068(3)
C20 0.071(3) 0.115(4) 0.085(3) -0.018(3) -0.014(2) 0.062(3)
C21 0.0329(15) 0.054(2) 0.060(3) 0.006(2) -0.0023(14) 0.0212(18)

_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 O6 2.254(2) . ?
Cd1 O6 2.254(2) 12 ?
Cd1 O1 2.291(2) . ?
Cd1 O1 2.291(2) 12 ?
Cd1 O2 2.471(3) . ?
Cd1 O2 2.471(3) 12 ?
Cd1 C13 2.729(4) . ?
Cd1 C13 2.729(4) 12 ?
Cd2 O4 2.282(2) . ?
Cd2 O4 2.282(2) 10_554 ?
Cd2 O5 2.300(2) 3_664 ?
Cd2 O5 2.300(2) 8_665 ?
Cd2 O3 2.403(2) 10_554 ?
Cd2 O3 2.403(2) . ?
Cd2 C14 2.657(4) . ?
Cd2 C14 2.657(4) 10_554 ?
O1 C13 1.264(4) . ?
O2 C13 1.247(4) . ?
O3 C14 1.265(4) . ?
O4 C14 1.228(4) . ?
O5 C21 1.256(4) . ?
O5 Cd2 2.300(2) 5_565 ?
O6 C21 1.231(4) . ?
C1 C6 1.355(4) . ?
C1 C2 1.371(5) . ?
C1 C13 1.506(5) . ?
C2 C3 1.423(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C10 1.485(5) . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.372(5) . ?
C7 C12 1.406(5) . ?
C7 C14 1.501(5) . ?
C8 C9 1.391(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.361(5) . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C15 C20 1.389(5) . ?
C15 C16 1.404(5) . ?
C15 C21 1.479(5) . ?
C16 C17 1.356(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(5) . ?
C18 C18 1.506(7) 11_455 ?
C19 C20 1.394(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 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
O6 Cd1 O6 124.94(15) . 12 ?
O6 Cd1 O1 89.57(9) . . ?
O6 Cd1 O1 101.51(10) 12 . ?
O6 Cd1 O1 101.51(10) . 12 ?
O6 Cd1 O1 89.57(10) 12 12 ?
O1 Cd1 O1 156.01(14) . 12 ?
O6 Cd1 O2 139.63(11) . . ?
O6 Cd1 O2 84.14(11) 12 . ?
O1 Cd1 O2 54.53(9) . . ?
O1 Cd1 O2 106.47(10) 12 . ?
O6 Cd1 O2 84.14(11) . 12 ?
O6 Cd1 O2 139.63(11) 12 12 ?
O1 Cd1 O2 106.47(10) . 12 ?
O1 Cd1 O2 54.53(9) 12 12 ?
O2 Cd1 O2 88.93(16) . 12 ?
O6 Cd1 C13 115.71(12) . . ?
O6 Cd1 C13 91.86(11) 12 . ?
O1 Cd1 C13 27.42(10) . . ?
O1 Cd1 C13 132.69(12) 12 . ?
O2 Cd1 C13 27.17(10) . . ?
O2 Cd1 C13 99.77(12) 12 . ?
O6 Cd1 C13 91.86(11) . 12 ?
O6 Cd1 C13 115.71(12) 12 12 ?
O1 Cd1 C13 132.69(12) . 12 ?
O1 Cd1 C13 27.42(10) 12 12 ?
O2 Cd1 C13 99.77(12) . 12 ?
O2 Cd1 C13 27.17(10) 12 12 ?
C13 Cd1 C13 119.41(19) . 12 ?
O4 Cd2 O4 158.79(14) . 10_554 ?
O4 Cd2 O5 92.36(9) . 3_664 ?
O4 Cd2 O5 103.59(9) 10_554 3_664 ?
O4 Cd2 O5 103.59(9) . 8_665 ?
O4 Cd2 O5 92.36(9) 10_554 8_665 ?
O5 Cd2 O5 82.81(13) 3_664 8_665 ?
O4 Cd2 O3 108.24(9) . 10_554 ?
O4 Cd2 O3 55.84(8) 10_554 10_554 ?
O5 Cd2 O3 99.51(9) 3_664 10_554 ?
O5 Cd2 O3 147.93(9) 8_665 10_554 ?
O4 Cd2 O3 55.84(8) . . ?
O4 Cd2 O3 108.24(9) 10_554 . ?
O5 Cd2 O3 147.93(9) 3_664 . ?
O5 Cd2 O3 99.51(9) 8_665 . ?
O3 Cd2 O3 95.10(13) 10_554 . ?
O4 Cd2 C14 27.47(10) . . ?
O4 Cd2 C14 135.60(12) 10_554 . ?
O5 Cd2 C14 119.63(11) 3_664 . ?
O5 Cd2 C14 102.09(10) 8_665 . ?
O3 Cd2 C14 104.26(10) 10_554 . ?
O3 Cd2 C14 28.40(9) . . ?
O4 Cd2 C14 135.60(12) . 10_554 ?
O4 Cd2 C14 27.47(10) 10_554 10_554 ?
O5 Cd2 C14 102.09(10) 3_664 10_554 ?
O5 Cd2 C14 119.63(11) 8_665 10_554 ?
O3 Cd2 C14 28.40(9) 10_554 10_554 ?
O3 Cd2 C14 104.26(10) . 10_554 ?
C14 Cd2 C14 124.04(17) . 10_554 ?
C13 O1 Cd1 96.0(2) . . ?
C13 O2 Cd1 88.0(2) . . ?
C14 O3 Cd2 87.0(2) . . ?
C14 O4 Cd2 93.5(2) . . ?
C21 O5 Cd2 115.5(2) . 5_565 ?
C21 O6 Cd1 113.0(2) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C13 122.3(4) . . ?
C2 C1 C13 117.9(4) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C10 120.9(3) . . ?
C5 C4 C10 122.8(3) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C12 116.6(3) . . ?
C8 C7 C14 121.7(4) . . ?
C12 C7 C14 121.7(4) . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C4 121.7(3) . . ?
C9 C10 C4 119.6(3) . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
O1 C13 O2 121.2(3) . . ?
O1 C13 C1 118.2(4) . . ?
O2 C13 C1 120.6(4) . . ?
O1 C13 Cd1 56.60(18) . . ?
O2 C13 Cd1 64.8(2) . . ?
C1 C13 Cd1 172.2(3) . . ?
O4 C14 O3 123.5(3) . . ?
O4 C14 C7 119.0(4) . . ?
O3 C14 C7 117.5(3) . . ?
O4 C14 Cd2 59.02(18) . . ?
O3 C14 Cd2 64.61(18) . . ?
C7 C14 Cd2 176.2(3) . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 C21 119.7(4) . . ?
C16 C15 C21 122.0(3) . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 C18 120.9(5) . 11_455 ?
C19 C18 C18 120.7(5) . 11_455 ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
C19 C20 C15 118.8(4) . . ?
C19 C20 H20A 120.6 . . ?
C15 C20 H20A 120.6 . . ?
O6 C21 O5 123.2(3) . . ?
O6 C21 C15 118.5(3) . . ?
O5 C21 C15 118.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        30.85
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.084