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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Yen-Hsiang Liu'
_publ_contact_author_email       056461@MAIL.FJU.EDU.TW

_publ_section_title              
;
A new Cd4-2,4-pyridinedicarboxylate layered
coordination polymer consisting of intralayer cavities and
moisture-breathing open-metal sites.
;
loop_
_publ_author_name
'Yen-Hsiang Liu.'
'Po-Hsiu Chien.'
'Hsiao-Ping Fang.'
'Yun-Chieh Huang.'
;
Pei-Ci Jhang
;
'Yu-Lin Lo.'
'Chia-Chien Peng.'
'Hsiao-Ching Yang.'

# Attachment 'ccdc_deposit_FJU3.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-08-15 at 00:00:25
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\archive.reqdat
# CIF files read : p21n dreduc import struct

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_p21n
_database_code_depnum_ccdc_archive 'CCDC 733387'

_audit_creation_date             2009-08-15T00:00:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            SP52
_chemical_formula_moiety         'C14 H10 Cd2 N2 O10, H2 O'
_chemical_formula_sum            'C14 H12 Cd2 N2 O11'
_chemical_formula_weight         609.06
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   13.3491(4)
_cell_length_b                   9.3741(3)
_cell_length_c                   13.6106(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.141(2)
_cell_angle_gamma                90
_cell_volume                     1693.40(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7375
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.028
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_T_max  0.5969
_exptl_special_details           
;
Comment on transmission values: The program SADABS (v2.06) outputs
the ratio of minimum to maximum apparent transmission (0.820500).
We have set T(max) to the expected value, i.e. exp(-r_min*mu) and we
calculate T(min) from the minimum to maximum apparent transmission
given by SADABS.
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.16679E-1
_diffrn_orient_matrix_ub_12      -0.978771E-1
_diffrn_orient_matrix_ub_13      -0.260276E-1
_diffrn_orient_matrix_ub_21      0.328668E-1
_diffrn_orient_matrix_ub_22      0.223905E-1
_diffrn_orient_matrix_ub_23      -0.608418E-1
_diffrn_orient_matrix_ub_31      0.65714E-1
_diffrn_orient_matrix_ub_32      -0.36041E-1
_diffrn_orient_matrix_ub_33      0.328857E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_number            8315
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             2980
_reflns_number_gt                2509
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_number_reflns         2980
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.494

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.09626(3) 0.36305(5) 0.62866(3) 0.0236(2) Uani 1 1 d . . .
Cd2 Cd 0.20864(3) 0.51880(5) 0.40580(3) 0.0244(2) Uani 1 1 d . . .
N11 N -0.0609(4) -0.1192(6) 0.3634(4) 0.0222(12) Uani 1 1 d . . .
N21 N 0.6228(4) 0.4341(6) 0.6158(4) 0.0263(12) Uani 1 1 d . . .
O11 O 0.2032(3) -0.1600(6) 0.3835(4) 0.0376(13) Uani 1 1 d . . .
O12 O 0.0829(3) -0.3191(4) 0.3981(3) 0.0249(10) Uani 1 1 d . . .
O13 O 0.0851(3) 0.3599(4) 0.4525(3) 0.0256(10) Uani 1 1 d . . .
O14 O -0.0539(3) 0.4087(5) 0.3510(3) 0.0311(11) Uani 1 1 d . . .
O21 O 0.5708(4) 0.8011(6) 0.6430(4) 0.0453(14) Uani 1 1 d . . .
O22 O 0.7090(3) 0.6978(5) 0.6033(4) 0.0355(12) Uani 1 1 d . . .
O23 O 0.2503(4) 0.5068(5) 0.5767(4) 0.0346(12) Uani 1 1 d . . .
O24 O 0.2644(3) 0.2948(6) 0.6484(4) 0.0414(13) Uani 1 1 d . . .
C12 C 0.0352(4) -0.0751(7) 0.3785(4) 0.0203(13) Uani 1 1 d . . .
C13 C 0.0610(4) 0.0669(6) 0.3882(4) 0.0212(14) Uani 1 1 d . . .
H13 H 0.1283 0.0942 0.3984 0.025 Uiso 1 1 calc R . .
C14 C -0.0148(5) 0.1683(7) 0.3826(4) 0.0219(14) Uani 1 1 d . . .
C15 C -0.1132(5) 0.1236(7) 0.3636(4) 0.0241(15) Uani 1 1 d . . .
H15 H -0.1655 0.1896 0.3567 0.029 Uiso 1 1 calc R . .
C16 C -0.1330(5) -0.0198(7) 0.3551(5) 0.0266(15) Uani 1 1 d . . .
H16 H -0.1998 -0.0491 0.3429 0.032 Uiso 1 1 calc R . .
C17 C 0.1141(4) -0.1926(7) 0.3867(4) 0.0232(14) Uani 1 1 d . . .
C18 C 0.0070(5) 0.3267(7) 0.3962(4) 0.0215(14) Uani 1 1 d . . .
C22 C 0.5660(5) 0.5503(7) 0.6205(4) 0.0236(14) Uani 1 1 d . . .
C23 C 0.4621(5) 0.5437(8) 0.6200(4) 0.0247(14) Uani 1 1 d . . .
H23 H 0.4241 0.6268 0.6208 0.03 Uiso 1 1 calc R . .
C24 C 0.4162(5) 0.4117(7) 0.6183(5) 0.0255(15) Uani 1 1 d . . .
C25 C 0.4752(5) 0.2928(8) 0.6207(5) 0.0353(17) Uani 1 1 d . . .
H25 H 0.447 0.2025 0.6245 0.042 Uiso 1 1 calc R . .
C26 C 0.5773(5) 0.3089(8) 0.6172(6) 0.0353(18) Uani 1 1 d . . .
H26 H 0.6165 0.227 0.6157 0.042 Uiso 1 1 calc R . .
C27 C 0.6195(5) 0.6932(8) 0.6220(5) 0.0294(16) Uani 1 1 d . . .
C28 C 0.3034(5) 0.4030(9) 0.6141(5) 0.0316(17) Uani 1 1 d . . .
O81 O 0.1092(4) 0.3695(6) 0.8005(4) 0.0411(14) Uani 1 1 d . . .
H81A H 0.1324 0.4475 0.8249 0.062 Uiso 1 1 d R . .
H81B H 0.0663 0.3389 0.8358 0.062 Uiso 1 1 d R . .
O82 O 0.1704(4) 0.4866(5) 0.2399(4) 0.0411(13) Uani 1 1 d . . .
H82A H 0.2191 0.4509 0.2116 0.062 Uiso 1 1 d R . .
H82B H 0.1233 0.5059 0.1916 0.062 Uiso 1 1 d R . .
O91 O 0.3283(7) 0.0123(8) 0.5209(6) 0.098(3) Uani 1 1 d . . .
H91A H 0.3102 0.066 0.5672 0.147 Uiso 1 1 d R . .
H91B H 0.3752 0.0623 0.4944 0.147 Uiso 1 1 d 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
Cd1 0.0197(3) 0.0165(3) 0.0346(3) 0.00141(19) 0.0029(2) -0.00089(18)
Cd2 0.0178(3) 0.0212(3) 0.0347(3) 0.0014(2) 0.0048(2) 0.00153(19)
N11 0.017(3) 0.018(3) 0.033(3) -0.002(2) 0.004(2) -0.002(2)
N21 0.017(3) 0.025(3) 0.037(3) 0.005(3) 0.005(2) 0.000(2)
O11 0.018(3) 0.030(3) 0.066(3) 0.003(3) 0.011(2) 0.000(2)
O12 0.020(2) 0.012(2) 0.043(3) 0.003(2) 0.006(2) 0.0016(19)
O13 0.024(2) 0.025(3) 0.028(2) -0.0001(19) 0.005(2) -0.0046(19)
O14 0.029(3) 0.017(3) 0.045(3) 0.000(2) -0.006(2) 0.003(2)
O21 0.031(3) 0.030(3) 0.076(4) -0.021(3) 0.011(3) 0.000(2)
O22 0.021(2) 0.026(3) 0.062(3) -0.003(2) 0.015(2) 0.001(2)
O23 0.024(3) 0.041(3) 0.038(3) -0.006(2) -0.002(2) 0.004(2)
O24 0.023(2) 0.049(4) 0.053(3) 0.001(3) 0.006(2) -0.010(2)
C12 0.020(3) 0.014(3) 0.027(3) 0.003(3) 0.002(3) -0.002(3)
C13 0.019(3) 0.016(3) 0.028(3) 0.002(3) 0.004(3) -0.006(3)
C14 0.023(3) 0.018(3) 0.026(3) 0.003(3) 0.006(3) -0.003(3)
C15 0.022(3) 0.019(4) 0.031(3) -0.003(3) 0.002(3) 0.002(3)
C16 0.022(3) 0.020(4) 0.037(4) 0.003(3) 0.000(3) 0.002(3)
C17 0.018(3) 0.026(4) 0.026(3) -0.005(3) 0.001(3) 0.000(3)
C18 0.020(3) 0.018(3) 0.027(3) -0.001(3) 0.003(3) -0.003(3)
C22 0.025(3) 0.023(4) 0.023(3) -0.001(3) 0.006(3) -0.004(3)
C23 0.019(3) 0.031(4) 0.025(3) -0.003(3) 0.002(3) 0.005(3)
C24 0.020(3) 0.032(4) 0.025(3) 0.007(3) 0.003(3) -0.004(3)
C25 0.030(4) 0.022(4) 0.053(4) 0.010(3) 0.002(3) -0.008(3)
C26 0.020(3) 0.026(4) 0.059(5) 0.009(4) 0.005(3) 0.002(3)
C27 0.034(4) 0.025(4) 0.029(3) -0.005(3) 0.001(3) 0.001(3)
C28 0.026(4) 0.042(5) 0.027(4) -0.007(3) 0.001(3) -0.002(4)
O81 0.035(3) 0.051(4) 0.038(3) 0.001(2) 0.007(2) -0.008(2)
O82 0.044(3) 0.045(3) 0.034(3) -0.006(2) 0.002(2) 0.018(2)
O91 0.119(7) 0.094(6) 0.080(5) 0.003(4) 0.012(5) -0.018(5)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 O14 2.238(5) 3_566 ?
Cd1 O24 2.321(5) . ?
Cd1 O81 2.328(5) . ?
Cd1 N11 2.339(5) 3_556 ?
Cd1 O13 2.387(4) . ?
Cd1 O12 2.416(4) 3_556 ?
Cd1 O23 2.619(5) . ?
Cd2 O12 2.258(4) 1_565 ?
Cd2 O82 2.281(5) . ?
Cd2 O22 2.318(5) 3_666 ?
Cd2 O23 2.336(5) . ?
Cd2 N21 2.342(5) 3_666 ?
Cd2 O13 2.359(4) . ?
N11 C16 1.336(8) . ?
N11 C12 1.342(7) . ?
N11 Cd1 2.339(5) 3_556 ?
N21 C26 1.323(10) . ?
N21 C22 1.332(9) . ?
N21 Cd2 2.342(5) 3_666 ?
O11 C17 1.234(7) . ?
O12 C17 1.272(8) . ?
O12 Cd2 2.258(4) 1_545 ?
O12 Cd1 2.416(4) 3_556 ?
O13 C18 1.265(7) . ?
O14 C18 1.233(7) . ?
O14 Cd1 2.238(5) 3_566 ?
O21 C27 1.252(8) . ?
O22 C27 1.249(8) . ?
O22 Cd2 2.318(5) 3_666 ?
O23 C28 1.277(9) . ?
O24 C28 1.253(9) . ?
C12 C13 1.378(8) . ?
C12 C17 1.520(8) . ?
C13 C14 1.384(8) . ?
C13 H13 0.93 . ?
C14 C15 1.378(9) . ?
C14 C18 1.521(9) . ?
C15 C16 1.372(8) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C22 C23 1.387(9) . ?
C22 C27 1.517(10) . ?
C23 C24 1.380(9) . ?
C23 H23 0.93 . ?
C24 C25 1.363(9) . ?
C24 C28 1.503(9) . ?
C25 C26 1.377(9) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
O81 H81A 0.8474 . ?
O81 H81B 0.8365 . ?
O82 H82A 0.8582 . ?
O82 H82B 0.8781 . ?
O91 H91A 0.8595 . ?
O91 H91B 0.8885 . ?

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
O14 Cd1 O24 120.21(18) 3_566 . ?
O14 Cd1 O81 80.99(18) 3_566 . ?
O24 Cd1 O81 85.65(18) . . ?
O14 Cd1 N11 150.89(18) 3_566 3_556 ?
O24 Cd1 N11 85.58(19) . 3_556 ?
O81 Cd1 N11 88.44(18) . 3_556 ?
O14 Cd1 O13 98.43(16) 3_566 . ?
O24 Cd1 O13 93.92(16) . . ?
O81 Cd1 O13 178.96(16) . . ?
N11 Cd1 O13 92.47(16) 3_556 . ?
O14 Cd1 O12 85.55(15) 3_566 3_556 ?
O24 Cd1 O12 154.13(18) . 3_556 ?
O81 Cd1 O12 96.99(16) . 3_556 ?
N11 Cd1 O12 68.82(16) 3_556 3_556 ?
O13 Cd1 O12 83.81(15) . 3_556 ?
O14 Cd1 O23 75.97(16) 3_566 . ?
O24 Cd1 O23 52.81(17) . . ?
O81 Cd1 O23 106.38(17) . . ?
N11 Cd1 O23 133.13(16) 3_556 . ?
O13 Cd1 O23 72.62(15) . . ?
O12 Cd1 O23 147.20(15) 3_556 . ?
O12 Cd2 O82 87.50(17) 1_565 . ?
O12 Cd2 O22 160.24(16) 1_565 3_666 ?
O82 Cd2 O22 83.60(18) . 3_666 ?
O12 Cd2 O23 100.10(17) 1_565 . ?
O82 Cd2 O23 169.62(18) . . ?
O22 Cd2 O23 86.98(18) 3_666 . ?
O12 Cd2 N21 125.91(18) 1_565 3_666 ?
O82 Cd2 N21 90.98(19) . 3_666 ?
O22 Cd2 N21 72.00(18) 3_666 3_666 ?
O23 Cd2 N21 90.24(18) . 3_666 ?
O12 Cd2 O13 84.27(15) 1_565 . ?
O82 Cd2 O13 95.40(18) . . ?
O22 Cd2 O13 79.08(15) 3_666 . ?
O23 Cd2 O13 78.49(17) . . ?
N21 Cd2 O13 149.46(18) 3_666 . ?
C16 N11 C12 117.8(6) . . ?
C16 N11 Cd1 122.6(4) . 3_556 ?
C12 N11 Cd1 119.2(4) . 3_556 ?
C26 N21 C22 117.4(6) . . ?
C26 N21 Cd2 128.2(5) . 3_666 ?
C22 N21 Cd2 114.3(4) . 3_666 ?
C17 O12 Cd2 112.4(4) . 1_545 ?
C17 O12 Cd1 118.2(4) . 3_556 ?
Cd2 O12 Cd1 127.67(19) 1_545 3_556 ?
C18 O13 Cd2 123.1(4) . . ?
C18 O13 Cd1 124.8(4) . . ?
Cd2 O13 Cd1 107.01(17) . . ?
C18 O14 Cd1 134.1(4) . 3_566 ?
C27 O22 Cd2 116.8(4) . 3_666 ?
C28 O23 Cd2 119.8(4) . . ?
C28 O23 Cd1 85.3(4) . . ?
Cd2 O23 Cd1 100.57(18) . . ?
C28 O24 Cd1 99.8(4) . . ?
N11 C12 C13 122.5(6) . . ?
N11 C12 C17 115.6(5) . . ?
C13 C12 C17 121.9(5) . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 C18 119.1(6) . . ?
C13 C14 C18 122.3(5) . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N11 C16 C15 123.0(6) . . ?
N11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
O11 C17 O12 124.4(6) . . ?
O11 C17 C12 118.8(6) . . ?
O12 C17 C12 116.8(5) . . ?
O14 C18 O13 127.3(6) . . ?
O14 C18 C14 116.1(6) . . ?
O13 C18 C14 116.6(6) . . ?
N21 C22 C23 122.5(6) . . ?
N21 C22 C27 116.9(6) . . ?
C23 C22 C27 120.5(6) . . ?
C24 C23 C22 118.8(6) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 C28 122.1(7) . . ?
C23 C24 C28 119.3(6) . . ?
C24 C25 C26 118.8(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N21 C26 C25 123.7(7) . . ?
N21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O22 C27 O21 123.4(7) . . ?
O22 C27 C22 119.1(6) . . ?
O21 C27 C22 117.5(6) . . ?
O24 C28 O23 122.0(6) . . ?
O24 C28 C24 119.0(7) . . ?
O23 C28 C24 119.0(7) . . ?
Cd1 O81 H81A 113.7 . . ?
Cd1 O81 H81B 125.9 . . ?
H81A O81 H81B 108.3 . . ?
Cd2 O82 H82A 113.3 . . ?
Cd2 O82 H82B 141.3 . . ?
H82A O82 H82B 105 . . ?
H91A O91 H91B 104.7 . . ?

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
O81 H81A O91 0.85 2.19 2.821(9) 131 2_556
O81 H81B O21 0.84 1.92 2.677(7) 151 2_546
O82 H82A O11 0.86 2.03 2.857(7) 162 2
O82 H82B O21 0.88 2.03 2.663(7) 129 4_575
O91 H91A O24 0.86 2.52 3.327(10) 157 .
O91 H91B O21 0.89 2.44 3.240(9) 150 3_666

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF