# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

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

_publ_section_title              
;
Two unprecedented porous anionic frameworks:
organoammonium templating effects and structural diversification
;
loop_
_publ_author_name
'Zhong-Min Su.'
'Yao-Mei Fu.'
'Xiang-Rong Hao.'
'Ya-Qian Lan.'
;
Kui-Zhan Shao
;
'Xin-Long Wang.'
'Ya-Hui Zhao.'

# Attachment 'BPDC-Cd-sqz.cif'

data_BPDC-Cd
_database_code_depnum_ccdc_archive 'CCDC 652570'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C42 H24 Cd2 O12), 2(C2 H8 N), 4(C4 H9 N O)'
_chemical_formula_sum            'C62 H76 Cd2 N6 O16'
_chemical_formula_weight         1386.08

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           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   I212121
_symmetry_Int_Tables_number      24
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'

_cell_length_a                   8.207(5)
_cell_length_b                   27.618(5)
_cell_length_c                   28.692(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     6503(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    680
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      22.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'

_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 Apex2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20108
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         28.31
_reflns_number_total             7787
_reflns_number_gt                6906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'

_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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.944 -0.005 0.242 2286 495 ' '
2 0.320 0.250 0.000 555 347 ' '
3 0.570 0.750 0.500 555 347 ' '
_platon_squeeze_details          
;
Attempts to refine peaks of residual electron density as guest

atoms were unsuccessful. The data were corrected for disordered

electron density through use of the SQUEEZE procedure (Sluis, P. van der;

Spek, A. L. Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON

(Spek, A.L. Acta Crystallogr. 1990, A46, C34. PLATON - a multipurpose

crystallographic tool. Utrecht University, Utrecht, The Netherlands).

A total solvent-accessible void volume of 3396.0 A^3^ with a total

electron count of 1189 (consistent with four molecules of
solvent dma plus two counter-cations per formula) was
found in the unit cell.
;

_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^)+(0.0825P)^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   0.49(3)
_refine_ls_number_reflns         7787
_refine_ls_number_parameters     217
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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 0.08596(3) 0.969817(8) 0.690605(9) 0.03508(8) Uani 1 1 d . . .
O1 O 0.1720(4) 0.97881(18) 0.61223(12) 0.0751(12) Uani 1 1 d . . .
O2 O 0.3526(4) 0.96309(12) 0.66565(10) 0.0537(7) Uani 1 1 d . . .
O3 O -0.1602(4) 0.93214(10) 0.69610(12) 0.0538(7) Uani 1 1 d . . .
O4 O 0.0382(4) 0.88428(12) 0.67256(15) 0.0676(10) Uani 1 1 d . . .
O5 O 0.1427(4) 1.04740(10) 0.73001(11) 0.0567(8) Uani 1 1 d . . .
O6 O -0.0639(6) 1.04437(11) 0.67991(13) 0.0692(10) Uani 1 1 d . . .
C1 C 0.3150(5) 0.9712(2) 0.62453(14) 0.0525(9) Uani 1 1 d . . .
C2 C 0.4479(3) 0.97252(19) 0.58818(8) 0.0641(13) Uani 1 1 d GU . .
C3 C 0.6102(3) 0.96512(17) 0.60006(7) 0.0693(14) Uani 1 1 d GU . .
H3 H 0.6395 0.9614 0.6312 0.083 Uiso 1 1 calc R . .
C4 C 0.7286(2) 0.96334(17) 0.56546(10) 0.090(2) Uani 1 1 d GU . .
H4 H 0.8372 0.9584 0.5734 0.109 Uiso 1 1 calc R . .
C5 C 0.6847(3) 0.96897(19) 0.51898(8) 0.092(2) Uani 1 1 d GU . .
C6 C 0.5224(4) 0.9764(2) 0.50710(7) 0.149(4) Uani 1 1 d GU . .
H6 H 0.4930 0.9801 0.4760 0.179 Uiso 1 1 calc R . .
C7 C 0.4040(3) 0.9781(2) 0.54170(10) 0.132(4) Uani 1 1 d GU . .
H7 H 0.2954 0.9831 0.5338 0.159 Uiso 1 1 calc R . .
C8 C 0.0322(6) 1.06752(14) 0.70498(17) 0.0550(12) Uani 1 1 d . . .
C9 C 0.0211(4) 1.12206(6) 0.70657(13) 0.0531(11) Uani 1 1 d G . .
C10 C -0.1191(3) 1.14519(9) 0.69099(14) 0.0692(14) Uani 1 1 d G . .
H10 H -0.2070 1.1270 0.6803 0.083 Uiso 1 1 calc R . .
C11 C -0.1280(4) 1.19545(9) 0.69134(14) 0.0730(15) Uani 1 1 d G . .
H11 H -0.2218 1.2109 0.6809 0.088 Uiso 1 1 calc R . .
C12 C 0.0033(4) 1.22257(6) 0.70727(14) 0.0626(13) Uani 1 1 d G . .
C13 C 0.1435(4) 1.19944(9) 0.72285(14) 0.0677(14) Uani 1 1 d G . .
H13 H 0.2314 1.2176 0.7335 0.081 Uiso 1 1 calc R . .
C14 C 0.1524(3) 1.14919(9) 0.72251(13) 0.0709(15) Uani 1 1 d G . .
H14 H 0.2462 1.1337 0.7329 0.085 Uiso 1 1 calc R . .
C15 C -0.1069(5) 0.89073(14) 0.68297(15) 0.0474(9) Uani 1 1 d . . .
C16 C -0.2274(3) 0.84951(8) 0.68085(11) 0.0460(9) Uani 1 1 d G . .
C17 C -0.3935(3) 0.85714(7) 0.68670(12) 0.0627(13) Uani 1 1 d G . .
H17 H -0.4332 0.8884 0.6909 0.075 Uiso 1 1 calc R . .
C18 C -0.5004(2) 0.81809(9) 0.68622(13) 0.0648(13) Uani 1 1 d G . .
H18 H -0.6116 0.8232 0.6901 0.078 Uiso 1 1 calc R . .
C19 C -0.4411(3) 0.77141(7) 0.67988(12) 0.0472(9) Uani 1 1 d G . .
C20 C -0.2749(3) 0.76378(7) 0.67403(13) 0.0655(14) Uani 1 1 d G . .
H20 H -0.2353 0.7325 0.6698 0.079 Uiso 1 1 calc R . .
C21 C -0.1681(2) 0.80282(9) 0.67452(14) 0.0638(14) Uani 1 1 d G . .
H21 H -0.0569 0.7977 0.6706 0.077 Uiso 1 1 calc 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 0.03165(11) 0.02702(11) 0.04657(14) -0.00560(11) 0.00696(10) -0.00633(10)
O1 0.0429(17) 0.128(4) 0.0541(18) 0.012(2) 0.0119(14) 0.009(2)
O2 0.0431(14) 0.067(2) 0.0509(16) -0.0074(15) 0.0141(12) -0.0048(14)
O3 0.0484(15) 0.0341(13) 0.079(2) -0.0019(14) 0.0036(16) -0.0183(12)
O4 0.0485(18) 0.0515(18) 0.103(3) -0.0149(18) 0.0104(17) -0.0211(15)
O5 0.076(2) 0.0331(13) 0.0614(19) 0.0080(13) 0.0155(16) 0.0166(14)
O6 0.097(3) 0.0296(13) 0.081(2) -0.0048(13) -0.010(2) -0.0047(16)
C1 0.044(2) 0.070(3) 0.043(2) 0.000(2) 0.0114(16) -0.001(2)
C2 0.0327(19) 0.113(4) 0.047(2) -0.004(3) 0.0057(15) 0.004(2)
C3 0.045(2) 0.121(5) 0.042(2) -0.003(3) 0.0025(17) 0.001(3)
C4 0.041(2) 0.174(7) 0.056(3) -0.008(4) 0.005(2) -0.008(4)
C5 0.034(2) 0.205(7) 0.037(2) 0.000(4) 0.0077(17) 0.002(4)
C6 0.043(3) 0.361(13) 0.044(3) 0.018(6) 0.008(2) -0.003(5)
C7 0.033(2) 0.310(11) 0.054(3) 0.031(5) 0.006(2) 0.012(5)
C8 0.075(3) 0.0250(17) 0.065(3) 0.0026(18) 0.022(2) 0.0058(19)
C9 0.076(3) 0.0224(16) 0.061(3) 0.0005(16) -0.001(2) 0.0043(18)
C10 0.084(4) 0.0282(18) 0.095(4) 0.002(2) -0.021(3) 0.003(2)
C11 0.078(3) 0.0304(19) 0.111(4) 0.008(3) -0.018(3) 0.009(2)
C12 0.088(4) 0.0227(18) 0.077(3) 0.0044(18) 0.002(3) 0.000(2)
C13 0.082(4) 0.032(2) 0.090(4) -0.004(2) -0.013(3) 0.000(2)
C14 0.078(3) 0.0286(19) 0.106(4) 0.000(2) -0.010(3) 0.008(2)
C15 0.047(2) 0.0397(18) 0.056(2) 0.0019(17) 0.0019(18) -0.0164(17)
C16 0.043(2) 0.0347(17) 0.061(3) -0.0019(16) 0.0006(17) -0.0104(15)
C17 0.059(3) 0.0355(19) 0.094(3) -0.007(2) 0.021(3) -0.0148(18)
C18 0.045(2) 0.039(2) 0.111(4) -0.009(3) 0.019(3) -0.0130(17)
C19 0.042(2) 0.0342(18) 0.065(3) 0.0011(16) -0.0029(17) -0.0119(16)
C20 0.045(2) 0.0343(19) 0.117(4) -0.010(2) -0.010(2) -0.0080(18)
C21 0.041(2) 0.040(2) 0.111(4) -0.005(2) -0.001(2) -0.0121(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 O3 2.278(3) . ?
Cd1 O2 2.310(3) . ?
Cd1 O1 2.370(3) . ?
Cd1 O5 2.373(3) 3_576 ?
Cd1 O6 2.418(3) . ?
Cd1 O4 2.450(3) . ?
Cd1 O5 2.467(3) . ?
Cd1 C1 2.670(4) . ?
Cd1 C15 2.707(4) . ?
O1 C1 1.244(5) . ?
O2 C1 1.240(5) . ?
O3 C15 1.281(5) . ?
O4 C15 1.241(6) . ?
O5 C8 1.283(6) . ?
O5 Cd1 2.373(3) 3_576 ?
O6 C8 1.244(6) . ?
C1 C2 1.509(4) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C5 1.528(4) 4_656 ?
C6 C7 1.3900 . ?
C8 C9 1.510(4) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C12 1.516(4) 2_575 ?
C13 C14 1.3900 . ?
C15 C16 1.509(4) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 C19 1.528(3) 2_465 ?
C20 C21 1.3900 . ?

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 Cd1 O2 145.58(11) . . ?
O3 Cd1 O1 112.19(13) . . ?
O2 Cd1 O1 55.40(12) . . ?
O3 Cd1 O5 90.92(12) . 3_576 ?
O2 Cd1 O5 95.48(12) . 3_576 ?
O1 Cd1 O5 150.85(13) . 3_576 ?
O3 Cd1 O6 86.94(13) . . ?
O2 Cd1 O6 120.73(14) . . ?
O1 Cd1 O6 86.67(15) . . ?
O5 Cd1 O6 113.09(12) 3_576 . ?
O3 Cd1 O4 55.41(11) . . ?
O2 Cd1 O4 90.48(12) . . ?
O1 Cd1 O4 87.03(16) . . ?
O5 Cd1 O4 92.35(12) 3_576 . ?
O6 Cd1 O4 135.48(14) . . ?
O3 Cd1 O5 122.17(11) . . ?
O2 Cd1 O5 91.90(12) . . ?
O1 Cd1 O5 106.71(14) . . ?
O5 Cd1 O5 72.37(11) 3_576 . ?
O6 Cd1 O5 54.17(12) . . ?
O4 Cd1 O5 164.69(12) . . ?
O3 Cd1 C1 132.85(14) . . ?
O2 Cd1 C1 27.64(12) . . ?
O1 Cd1 C1 27.76(12) . . ?
O5 Cd1 C1 123.11(14) 3_576 . ?
O6 Cd1 C1 104.83(16) . . ?
O4 Cd1 C1 88.64(15) . . ?
O5 Cd1 C1 100.38(14) . . ?
O3 Cd1 C15 28.14(12) . . ?
O2 Cd1 C15 117.65(13) . . ?
O1 Cd1 C15 100.49(15) . . ?
O5 Cd1 C15 91.76(12) 3_576 . ?
O6 Cd1 C15 112.30(14) . . ?
O4 Cd1 C15 27.28(13) . . ?
O5 Cd1 C15 148.04(12) . . ?
C1 Cd1 C15 111.46(15) . . ?
C1 O1 Cd1 89.7(3) . . ?
C1 O2 Cd1 92.6(2) . . ?
C15 O3 Cd1 94.9(2) . . ?
C15 O4 Cd1 88.0(3) . . ?
C8 O5 Cd1 119.0(3) . 3_576 ?
C8 O5 Cd1 89.2(3) . . ?
Cd1 O5 Cd1 103.23(11) 3_576 . ?
C8 O6 Cd1 92.4(3) . . ?
O2 C1 O1 122.4(4) . . ?
O2 C1 C2 118.8(4) . . ?
O1 C1 C2 118.8(4) . . ?
O2 C1 Cd1 59.8(2) . . ?
O1 C1 Cd1 62.6(2) . . ?
C2 C1 Cd1 178.4(3) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.3(2) . . ?
C7 C2 C1 118.6(2) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C5 119.8(4) . 4_656 ?
C4 C5 C5 120.1(4) . 4_656 ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
O6 C8 O5 123.3(4) . . ?
O6 C8 C9 119.5(4) . . ?
O5 C8 C9 117.2(4) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C14 C9 C8 120.1(3) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C12 120.7(4) . 2_575 ?
C13 C12 C12 119.3(4) . 2_575 ?
C12 C13 C14 120.0 . . ?
C13 C14 C9 120.0 . . ?
O4 C15 O3 121.7(4) . . ?
O4 C15 C16 120.7(4) . . ?
O3 C15 C16 117.5(3) . . ?
O4 C15 Cd1 64.8(2) . . ?
O3 C15 Cd1 56.98(19) . . ?
C16 C15 Cd1 174.5(3) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 121.6(2) . . ?
C21 C16 C15 118.4(2) . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C19 119.8(3) . 2_465 ?
C20 C19 C19 120.2(3) . 2_465 ?
C19 C20 C21 120.0 . . ?
C20 C21 C16 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C1 -143.3(4) . . . . ?
O2 Cd1 O1 C1 -0.1(3) . . . . ?
O5 Cd1 O1 C1 -3.2(6) 3_576 . . . ?
O6 Cd1 O1 C1 131.4(4) . . . . ?
O4 Cd1 O1 C1 -92.7(4) . . . . ?
O5 Cd1 O1 C1 80.4(4) . . . . ?
C15 Cd1 O1 C1 -116.6(4) . . . . ?
O3 Cd1 O2 C1 78.9(4) . . . . ?
O1 Cd1 O2 C1 0.1(3) . . . . ?
O5 Cd1 O2 C1 178.6(3) 3_576 . . . ?
O6 Cd1 O2 C1 -60.4(3) . . . . ?
O4 Cd1 O2 C1 86.1(3) . . . . ?
O5 Cd1 O2 C1 -109.0(3) . . . . ?
C15 Cd1 O2 C1 83.7(3) . . . . ?
O2 Cd1 O3 C15 9.1(4) . . . . ?
O1 Cd1 O3 C15 69.8(3) . . . . ?
O5 Cd1 O3 C15 -92.0(3) 3_576 . . . ?
O6 Cd1 O3 C15 154.9(3) . . . . ?
O4 Cd1 O3 C15 0.2(3) . . . . ?
O5 Cd1 O3 C15 -161.7(2) . . . . ?
C1 Cd1 O3 C15 47.4(3) . . . . ?
O3 Cd1 O4 C15 -0.2(3) . . . . ?
O2 Cd1 O4 C15 -175.2(3) . . . . ?
O1 Cd1 O4 C15 -119.9(3) . . . . ?
O5 Cd1 O4 C15 89.3(3) 3_576 . . . ?
O6 Cd1 O4 C15 -37.7(4) . . . . ?
O5 Cd1 O4 C15 85.8(5) . . . . ?
C1 Cd1 O4 C15 -147.6(3) . . . . ?
O3 Cd1 O5 C8 -63.1(3) . . . . ?
O2 Cd1 O5 C8 122.1(3) . . . . ?
O1 Cd1 O5 C8 67.8(3) . . . . ?
O5 Cd1 O5 C8 -142.7(2) 3_576 . . . ?
O6 Cd1 O5 C8 -5.3(3) . . . . ?
O4 Cd1 O5 C8 -139.1(4) . . . . ?
C1 Cd1 O5 C8 95.6(3) . . . . ?
C15 Cd1 O5 C8 -79.4(3) . . . . ?
O3 Cd1 O5 Cd1 56.58(17) . . . 3_576 ?
O2 Cd1 O5 Cd1 -118.20(14) . . . 3_576 ?
O1 Cd1 O5 Cd1 -172.52(12) . . . 3_576 ?
O5 Cd1 O5 Cd1 -23.05(18) 3_576 . . 3_576 ?
O6 Cd1 O5 Cd1 114.44(19) . . . 3_576 ?
O4 Cd1 O5 Cd1 -19.4(5) . . . 3_576 ?
C1 Cd1 O5 Cd1 -144.68(14) . . . 3_576 ?
C15 Cd1 O5 Cd1 40.3(3) . . . 3_576 ?
O3 Cd1 O6 C8 139.6(3) . . . . ?
O2 Cd1 O6 C8 -62.1(3) . . . . ?
O1 Cd1 O6 C8 -108.0(3) . . . . ?
O5 Cd1 O6 C8 49.9(3) 3_576 . . . ?
O4 Cd1 O6 C8 169.7(3) . . . . ?
O5 Cd1 O6 C8 5.4(3) . . . . ?
C1 Cd1 O6 C8 -86.8(3) . . . . ?
C15 Cd1 O6 C8 152.0(3) . . . . ?
Cd1 O2 C1 O1 -0.2(6) . . . . ?
Cd1 O2 C1 C2 179.0(4) . . . . ?
Cd1 O1 C1 O2 0.2(6) . . . . ?
Cd1 O1 C1 C2 -179.0(5) . . . . ?
O3 Cd1 C1 O2 -130.8(3) . . . . ?
O1 Cd1 C1 O2 -179.8(6) . . . . ?
O5 Cd1 C1 O2 -1.7(4) 3_576 . . . ?
O6 Cd1 C1 O2 129.4(3) . . . . ?
O4 Cd1 C1 O2 -93.6(3) . . . . ?
O5 Cd1 C1 O2 73.9(3) . . . . ?
C15 Cd1 C1 O2 -108.9(3) . . . . ?
O3 Cd1 C1 O1 49.0(5) . . . . ?
O2 Cd1 C1 O1 179.8(6) . . . . ?
O5 Cd1 C1 O1 178.1(3) 3_576 . . . ?
O6 Cd1 C1 O1 -50.8(4) . . . . ?
O4 Cd1 C1 O1 86.2(4) . . . . ?
O5 Cd1 C1 O1 -106.2(4) . . . . ?
C15 Cd1 C1 O1 70.9(4) . . . . ?
O3 Cd1 C1 C2 -163(14) . . . . ?
O2 Cd1 C1 C2 -32(14) . . . . ?
O1 Cd1 C1 C2 148(15) . . . . ?
O5 Cd1 C1 C2 -34(15) 3_576 . . . ?
O6 Cd1 C1 C2 97(14) . . . . ?
O4 Cd1 C1 C2 -126(14) . . . . ?
O5 Cd1 C1 C2 42(14) . . . . ?
C15 Cd1 C1 C2 -141(14) . . . . ?
O2 C1 C2 C3 -0.3(7) . . . . ?
O1 C1 C2 C3 178.9(5) . . . . ?
Cd1 C1 C2 C3 31(15) . . . . ?
O2 C1 C2 C7 175.4(4) . . . . ?
O1 C1 C2 C7 -5.4(7) . . . . ?
Cd1 C1 C2 C7 -153(14) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 175.7(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C5 177.67(6) . . . 4_656 ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C5 C6 C7 -177.68(7) 4_656 . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -175.8(5) . . . . ?
Cd1 O6 C8 O5 -10.2(5) . . . . ?
Cd1 O6 C8 C9 169.7(4) . . . . ?
Cd1 O5 C8 O6 -94.8(5) 3_576 . . . ?
Cd1 O5 C8 O6 9.9(5) . . . . ?
Cd1 O5 C8 C9 85.3(4) 3_576 . . . ?
Cd1 O5 C8 C9 -169.9(4) . . . . ?
O6 C8 C9 C10 17.4(6) . . . . ?
O5 C8 C9 C10 -162.7(3) . . . . ?
O6 C8 C9 C14 -161.0(4) . . . . ?
O5 C8 C9 C14 18.9(5) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 -178.4(4) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C12 179.15(19) . . . 2_575 ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C12 C13 C14 -179.16(18) 2_575 . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 178.4(4) . . . . ?
Cd1 O4 C15 O3 0.3(5) . . . . ?
Cd1 O4 C15 C16 -179.2(3) . . . . ?
Cd1 O3 C15 O4 -0.4(5) . . . . ?
Cd1 O3 C15 C16 179.2(3) . . . . ?
O3 Cd1 C15 O4 179.6(5) . . . . ?
O2 Cd1 C15 O4 5.4(3) . . . . ?
O1 Cd1 C15 O4 61.7(3) . . . . ?
O5 Cd1 C15 O4 -91.7(3) 3_576 . . . ?
O6 Cd1 C15 O4 152.4(3) . . . . ?
O5 Cd1 C15 O4 -150.2(3) . . . . ?
C1 Cd1 C15 O4 35.1(3) . . . . ?
O2 Cd1 C15 O3 -174.2(2) . . . . ?
O1 Cd1 C15 O3 -117.9(3) . . . . ?
O5 Cd1 C15 O3 88.6(3) 3_576 . . . ?
O6 Cd1 C15 O3 -27.2(3) . . . . ?
O4 Cd1 C15 O3 -179.6(5) . . . . ?
O5 Cd1 C15 O3 30.2(4) . . . . ?
C1 Cd1 C15 O3 -144.5(3) . . . . ?
O3 Cd1 C15 C16 -7(3) . . . . ?
O2 Cd1 C15 C16 178(100) . . . . ?
O1 Cd1 C15 C16 -125(3) . . . . ?
O5 Cd1 C15 C16 81(3) 3_576 . . . ?
O6 Cd1 C15 C16 -35(3) . . . . ?
O4 Cd1 C15 C16 173(3) . . . . ?
O5 Cd1 C15 C16 23(3) . . . . ?
C1 Cd1 C15 C16 -152(3) . . . . ?
O4 C15 C16 C17 -171.9(4) . . . . ?
O3 C15 C16 C17 8.5(5) . . . . ?
Cd1 C15 C16 C17 15(3) . . . . ?
O4 C15 C16 C21 10.4(5) . . . . ?
O3 C15 C16 C21 -169.2(3) . . . . ?
Cd1 C15 C16 C21 -162(3) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C19 179.37(5) . . . 2_465 ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C19 C20 C21 -179.37(5) 2_465 . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 177.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.142

# Attachment 'NH2BDC-Cd-sqz.cif'

data_NH2BDC-Cd
_database_code_depnum_ccdc_archive 'CCDC 682374'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C24 Cd2 N3 O12), 4(C2 H8 N), 8(C4 H9 N O)'
_chemical_formula_sum            'C44 H64 Cd2 N9 O16'
_chemical_formula_weight         1199.84

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'

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

_cell_length_a                   16.835(4)
_cell_length_b                   14.862(4)
_cell_length_c                   14.532(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3635.9(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3588
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      24.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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 Smart Apex2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10749
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.33
_reflns_number_total             2264
_reflns_number_gt                1582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.300 -0.014 -0.012 2398 597 ' '
_platon_squeeze_details          
;
Attempts to refine peaks of residual electron density as guest

atoms were unsuccessful. The data were corrected for disordered

electron density through use of the SQUEEZE procedure (Sluis, P. van der;

Spek, A. L. Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON

(Spek, A.L. Acta Crystallogr. 1990, A46, C34. PLATON - a multipurpose

crystallographic tool. Utrecht University, Utrecht, The Netherlands).

A total solvent-accessible void volume of 2398.0 A^3^ with a total

electron count of 597 (consistent with four molecules of
solvent dma plus two counter-cations per formula) was
found in the unit cell.
;

_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2264
_refine_ls_number_parameters     79
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.972
_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
Cd1 Cd 0.0000 0.0000 0.38619(3) 0.05020(19) Uani 1 4 d S . .
O1 O 0.0409(4) 0.0537(5) 0.2417(4) 0.123(3) Uani 0.50 1 d P . .
O2 O 0.09093(18) 0.1028(2) 0.4221(3) 0.1203(12) Uani 1 1 d . . .
N1 N 0.1908(13) 0.1843(16) 0.3412(12) 0.193(10) Uani 0.25 1 d PU . .
N2 N 0.100(3) 0.102(3) 0.074(3) 0.160(15) Uani 0.13 1 d PU . .
C1 C 0.0000 0.0000 0.2005(6) 0.094(3) Uani 1 4 d S . .
C2 C 0.0000 0.0000 0.0950(5) 0.086(3) Uani 1 4 d S . .
C3 C 0.0464(6) 0.0566(7) 0.0470(6) 0.115(4) Uani 0.50 1 d PU . .
C4 C 0.1161(3) 0.1271(4) 0.5000 0.098(2) Uani 1 2 d SU . .
C5 C 0.1868(3) 0.1922(4) 0.5000 0.0874(17) Uani 1 2 d SU . .
C6 C 0.2183(3) 0.2213(4) 0.4174(3) 0.1145(17) Uani 1 1 d U . .

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 0.0494(3) 0.0712(3) 0.0301(2) 0.000 0.000 0.000
O1 0.147(6) 0.180(6) 0.042(3) 0.007(3) -0.002(3) -0.017(4)
O2 0.087(2) 0.107(2) 0.167(3) -0.016(2) -0.021(2) -0.0348(19)
N1 0.209(19) 0.30(3) 0.065(10) 0.021(14) 0.010(13) -0.158(19)
N2 0.20(4) 0.21(4) 0.07(2) 0.04(2) 0.02(2) -0.01(3)
C1 0.104(7) 0.152(9) 0.025(4) 0.000 0.000 0.000
C2 0.100(6) 0.129(8) 0.028(4) 0.000 0.000 0.000
C3 0.148(9) 0.148(9) 0.049(5) -0.008(5) -0.009(5) -0.024(7)
C4 0.055(3) 0.080(4) 0.159(7) 0.000 0.000 -0.008(3)
C5 0.068(3) 0.080(4) 0.114(5) 0.000 0.000 -0.016(3)
C6 0.111(4) 0.142(4) 0.090(3) -0.005(3) 0.000(3) -0.062(3)

_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 O2 2.225(3) . ?
Cd1 O2 2.225(3) 2 ?
Cd1 O2 2.225(3) 12 ?
Cd1 O2 2.225(3) 11 ?
Cd1 O1 2.350(5) 2 ?
Cd1 O1 2.350(5) 12 ?
Cd1 O1 2.350(5) 11 ?
Cd1 O1 2.350(5) . ?
Cd1 C1 2.699(8) . ?
Cd1 Cd1 3.3078(13) 9_556 ?
O1 C1 1.213(6) . ?
O1 O1 1.377(13) 11 ?
O1 O1 1.597(14) 12 ?
O2 C4 1.261(4) . ?
N1 C6 1.320(19) . ?
N2 C3 1.19(5) . ?
C1 O1 1.213(6) 12 ?
C1 O1 1.213(6) 2 ?
C1 O1 1.213(6) 11 ?
C1 C2 1.533(10) . ?
C2 C3 1.343(10) 12 ?
C2 C3 1.343(10) 2 ?
C2 C3 1.343(10) 11 ?
C2 C3 1.343(10) . ?
C3 C3 1.367(18) 10 ?
C3 C3 1.56(2) 11 ?
C3 C3 1.68(2) 12 ?
C4 O2 1.261(4) 10_556 ?
C4 C5 1.534(8) . ?
C5 C6 1.382(5) . ?
C5 C6 1.382(5) 10_556 ?
C6 C6 1.365(8) 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
O2 Cd1 O2 152.8(2) . 2 ?
O2 Cd1 O2 86.72(18) . 12 ?
O2 Cd1 O2 86.96(18) 2 12 ?
O2 Cd1 O2 86.96(18) . 11 ?
O2 Cd1 O2 86.72(18) 2 11 ?
O2 Cd1 O2 152.8(2) 12 11 ?
O2 Cd1 O1 130.2(2) . 2 ?
O2 Cd1 O1 76.99(17) 2 2 ?
O2 Cd1 O1 100.26(19) 12 2 ?
O2 Cd1 O1 103.97(19) 11 2 ?
O2 Cd1 O1 103.97(19) . 12 ?
O2 Cd1 O1 100.3(2) 2 12 ?
O2 Cd1 O1 76.99(17) 12 12 ?
O2 Cd1 O1 130.2(2) 11 12 ?
O1 Cd1 O1 34.1(3) 2 12 ?
O2 Cd1 O1 100.3(2) . 11 ?
O2 Cd1 O1 103.97(19) 2 11 ?
O2 Cd1 O1 130.2(2) 12 11 ?
O2 Cd1 O1 76.99(17) 11 11 ?
O1 Cd1 O1 39.7(3) 2 11 ?
O1 Cd1 O1 53.3(3) 12 11 ?
O2 Cd1 O1 76.99(17) . . ?
O2 Cd1 O1 130.2(2) 2 . ?
O2 Cd1 O1 103.97(19) 12 . ?
O2 Cd1 O1 100.26(19) 11 . ?
O1 Cd1 O1 53.3(3) 2 . ?
O1 Cd1 O1 39.7(3) 12 . ?
O1 Cd1 O1 34.1(3) 11 . ?
O2 Cd1 C1 103.58(10) . . ?
O2 Cd1 C1 103.58(10) 2 . ?
O2 Cd1 C1 103.58(10) 12 . ?
O2 Cd1 C1 103.58(10) 11 . ?
O1 Cd1 C1 26.66(16) 2 . ?
O1 Cd1 C1 26.66(16) 12 . ?
O1 Cd1 C1 26.66(16) 11 . ?
O1 Cd1 C1 26.66(16) . . ?
O2 Cd1 Cd1 76.42(10) . 9_556 ?
O2 Cd1 Cd1 76.42(10) 2 9_556 ?
O2 Cd1 Cd1 76.42(10) 12 9_556 ?
O2 Cd1 Cd1 76.42(10) 11 9_556 ?
O1 Cd1 Cd1 153.34(16) 2 9_556 ?
O1 Cd1 Cd1 153.34(16) 12 9_556 ?
O1 Cd1 Cd1 153.34(16) 11 9_556 ?
O1 Cd1 Cd1 153.34(16) . 9_556 ?
C1 Cd1 Cd1 180.0 . 9_556 ?
C1 O1 O1 55.4(3) . 11 ?
C1 O1 O1 48.8(4) . 12 ?
O1 O1 O1 90.0 11 12 ?
C1 O1 Cd1 92.9(5) . . ?
O1 O1 Cd1 72.95(15) 11 . ?
O1 O1 Cd1 70.14(17) 12 . ?
C4 O2 Cd1 129.7(4) . . ?
O1 C1 O1 82.3(7) . 12 ?
O1 C1 O1 120.8(9) . 2 ?
O1 C1 O1 69.2(7) 12 2 ?
O1 C1 O1 69.2(7) . 11 ?
O1 C1 O1 120.8(9) 12 11 ?
O1 C1 O1 82.3(7) 2 11 ?
O1 C1 C2 119.6(4) . . ?
O1 C1 C2 119.6(4) 12 . ?
O1 C1 C2 119.6(4) 2 . ?
O1 C1 C2 119.6(4) 11 . ?
O1 C1 Cd1 60.4(4) . . ?
O1 C1 Cd1 60.4(4) 12 . ?
O1 C1 Cd1 60.4(4) 2 . ?
O1 C1 Cd1 60.4(4) 11 . ?
C2 C1 Cd1 180.0 . . ?
C3 C2 C3 71.1(9) 12 2 ?
C3 C2 C3 117.5(9) 12 11 ?
C3 C2 C3 77.6(9) 2 11 ?
C3 C2 C3 77.6(9) 12 . ?
C3 C2 C3 117.5(9) 2 . ?
C3 C2 C3 71.1(9) 11 . ?
C3 C2 C1 121.3(5) 12 . ?
C3 C2 C1 121.3(5) 2 . ?
C3 C2 C1 121.3(5) 11 . ?
C3 C2 C1 121.3(5) . . ?
N2 C3 C2 129(2) . . ?
N2 C3 C3 108.8(19) . 10 ?
C2 C3 C3 121.3(5) . 10 ?
N2 C3 C3 139(2) . 11 ?
C2 C3 C3 54.5(5) . 11 ?
C3 C3 C3 90.000(1) 10 11 ?
N2 C3 C3 124(2) . 12 ?
C2 C3 C3 51.2(5) . 12 ?
C3 C3 C3 90.000(1) 10 12 ?
C3 C3 C3 90.0 11 12 ?
O2 C4 O2 127.6(6) . 10_556 ?
O2 C4 C5 116.2(3) . . ?
O2 C4 C5 116.2(3) 10_556 . ?
C6 C5 C6 120.6(6) . 10_556 ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C4 119.7(3) 10_556 . ?
N1 C6 C6 122.3(8) . 6 ?
N1 C6 C5 117.6(8) . . ?
C6 C6 C5 119.7(3) 6 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd1 O1 C1 175.7(4) . . . . ?
O2 Cd1 O1 C1 -5.4(5) 2 . . . ?
O2 Cd1 O1 C1 92.5(3) 12 . . . ?
O2 Cd1 O1 C1 -99.8(3) 11 . . . ?
O1 Cd1 O1 C1 0.0 2 . . . ?
O1 Cd1 O1 C1 44.0(4) 12 . . . ?
O1 Cd1 O1 C1 -52.4(4) 11 . . . ?
Cd1 Cd1 O1 C1 180.0 9_556 . . . ?
O2 Cd1 O1 O1 -131.90(10) . . . 11 ?
O2 Cd1 O1 O1 46.93(15) 2 . . 11 ?
O2 Cd1 O1 O1 144.87(13) 12 . . 11 ?
O2 Cd1 O1 O1 -47.48(10) 11 . . 11 ?
O1 Cd1 O1 O1 52.4(4) 2 . . 11 ?
O1 Cd1 O1 O1 96.36(8) 12 . . 11 ?
C1 Cd1 O1 O1 52.4(4) . . . 11 ?
Cd1 Cd1 O1 O1 -127.6(4) 9_556 . . 11 ?
O2 Cd1 O1 O1 131.74(10) . . . 12 ?
O2 Cd1 O1 O1 -49.43(15) 2 . . 12 ?
O2 Cd1 O1 O1 48.52(10) 12 . . 12 ?
O2 Cd1 O1 O1 -143.84(12) 11 . . 12 ?
O1 Cd1 O1 O1 -44.0(4) 2 . . 12 ?
O1 Cd1 O1 O1 -96.36(8) 11 . . 12 ?
C1 Cd1 O1 O1 -44.0(4) . . . 12 ?
Cd1 Cd1 O1 O1 136.0(4) 9_556 . . 12 ?
O2 Cd1 O2 C4 2.6(5) 2 . . . ?
O2 Cd1 O2 C4 -74.2(5) 12 . . . ?
O2 Cd1 O2 C4 79.3(5) 11 . . . ?
O1 Cd1 O2 C4 -174.9(5) 2 . . . ?
O1 Cd1 O2 C4 -149.9(5) 12 . . . ?
O1 Cd1 O2 C4 155.5(5) 11 . . . ?
O1 Cd1 O2 C4 -179.4(5) . . . . ?
C1 Cd1 O2 C4 -177.4(5) . . . . ?
Cd1 Cd1 O2 C4 2.6(5) 9_556 . . . ?
O1 O1 C1 O1 -127.1(6) 11 . . 12 ?
Cd1 O1 C1 O1 -60.2(5) . . . 12 ?
O1 O1 C1 O1 -66.9(4) 11 . . 2 ?
O1 O1 C1 O1 60.2(5) 12 . . 2 ?
Cd1 O1 C1 O1 0.0 . . . 2 ?
O1 O1 C1 O1 127.1(6) 12 . . 11 ?
Cd1 O1 C1 O1 66.9(4) . . . 11 ?
O1 O1 C1 C2 113.1(4) 11 . . . ?
O1 O1 C1 C2 -119.8(5) 12 . . . ?
Cd1 O1 C1 C2 180.0 . . . . ?
O1 O1 C1 Cd1 -66.9(4) 11 . . . ?
O1 O1 C1 Cd1 60.2(5) 12 . . . ?
O2 Cd1 C1 O1 -4.3(4) . . . . ?
O2 Cd1 C1 O1 175.7(4) 2 . . . ?
O2 Cd1 C1 O1 -94.2(4) 12 . . . ?
O2 Cd1 C1 O1 85.8(4) 11 . . . ?
O1 Cd1 C1 O1 180.0 2 . . . ?
O1 Cd1 C1 O1 -98.4(7) 12 . . . ?
O1 Cd1 C1 O1 81.6(7) 11 . . . ?
Cd1 Cd1 C1 O1 0(22) 9_556 . . . ?
O2 Cd1 C1 O1 94.2(4) . . . 12 ?
O2 Cd1 C1 O1 -85.8(4) 2 . . 12 ?
O2 Cd1 C1 O1 4.3(4) 12 . . 12 ?
O2 Cd1 C1 O1 -175.7(4) 11 . . 12 ?
O1 Cd1 C1 O1 -81.6(7) 2 . . 12 ?
O1 Cd1 C1 O1 180.0 11 . . 12 ?
O1 Cd1 C1 O1 98.4(7) . . . 12 ?
Cd1 Cd1 C1 O1 0(100) 9_556 . . 12 ?
O2 Cd1 C1 O1 175.7(4) . . . 2 ?
O2 Cd1 C1 O1 -4.3(4) 2 . . 2 ?
O2 Cd1 C1 O1 85.8(4) 12 . . 2 ?
O2 Cd1 C1 O1 -94.2(4) 11 . . 2 ?
O1 Cd1 C1 O1 81.6(7) 12 . . 2 ?
O1 Cd1 C1 O1 -98.4(7) 11 . . 2 ?
O1 Cd1 C1 O1 180.0 . . . 2 ?
Cd1 Cd1 C1 O1 0(100) 9_556 . . 2 ?
O2 Cd1 C1 O1 -85.8(4) . . . 11 ?
O2 Cd1 C1 O1 94.2(4) 2 . . 11 ?
O2 Cd1 C1 O1 -175.7(4) 12 . . 11 ?
O2 Cd1 C1 O1 4.3(4) 11 . . 11 ?
O1 Cd1 C1 O1 98.4(7) 2 . . 11 ?
O1 Cd1 C1 O1 180.0 12 . . 11 ?
O1 Cd1 C1 O1 -81.6(7) . . . 11 ?
Cd1 Cd1 C1 O1 0(100) 9_556 . . 11 ?
O2 Cd1 C1 C2 0(100) . . . . ?
O2 Cd1 C1 C2 0(100) 2 . . . ?
O2 Cd1 C1 C2 0(100) 12 . . . ?
O2 Cd1 C1 C2 0(100) 11 . . . ?
O1 Cd1 C1 C2 0(100) 2 . . . ?
O1 Cd1 C1 C2 0(100) 12 . . . ?
O1 Cd1 C1 C2 0(100) 11 . . . ?
O1 Cd1 C1 C2 0(100) . . . . ?
Cd1 Cd1 C1 C2 0(100) 9_556 . . . ?
O1 C1 C2 C3 96.4(7) . . . 12 ?
O1 C1 C2 C3 -2.1(6) 12 . . 12 ?
O1 C1 C2 C3 -83.6(7) 2 . . 12 ?
O1 C1 C2 C3 177.9(6) 11 . . 12 ?
Cd1 C1 C2 C3 0(100) . . . 12 ?
O1 C1 C2 C3 -177.9(6) . . . 2 ?
O1 C1 C2 C3 83.6(7) 12 . . 2 ?
O1 C1 C2 C3 2.1(6) 2 . . 2 ?
O1 C1 C2 C3 -96.4(7) 11 . . 2 ?
Cd1 C1 C2 C3 0(100) . . . 2 ?
O1 C1 C2 C3 -83.6(7) . . . 11 ?
O1 C1 C2 C3 177.9(6) 12 . . 11 ?
O1 C1 C2 C3 96.4(7) 2 . . 11 ?
O1 C1 C2 C3 -2.1(6) 11 . . 11 ?
Cd1 C1 C2 C3 0(100) . . . 11 ?
O1 C1 C2 C3 2.1(6) . . . . ?
O1 C1 C2 C3 -96.4(7) 12 . . . ?
O1 C1 C2 C3 -177.9(6) 2 . . . ?
O1 C1 C2 C3 83.6(7) 11 . . . ?
Cd1 C1 C2 C3 0(100) . . . . ?
C3 C2 C3 N2 -106(3) 12 . . . ?
C3 C2 C3 N2 -167(4) 2 . . . ?
C3 C2 C3 N2 128(3) 11 . . . ?
C1 C2 C3 N2 13(4) . . . . ?
C3 C2 C3 C3 60.8(6) 12 . . 10 ?
C3 C2 C3 C3 0.000(2) 2 . . 10 ?
C3 C2 C3 C3 -64.3(5) 11 . . 10 ?
C1 C2 C3 C3 180.000(2) . . . 10 ?
C3 C2 C3 C3 125.1(6) 12 . . 11 ?
C3 C2 C3 C3 64.3(5) 2 . . 11 ?
C1 C2 C3 C3 -115.7(5) . . . 11 ?
C3 C2 C3 C3 -60.8(6) 2 . . 12 ?
C3 C2 C3 C3 -125.1(6) 11 . . 12 ?
C1 C2 C3 C3 119.2(6) . . . 12 ?
Cd1 O2 C4 O2 -5.7(11) . . . 10_556 ?
Cd1 O2 C4 C5 172.8(3) . . . . ?
O2 C4 C5 C6 0.7(9) . . . . ?
O2 C4 C5 C6 179.4(6) 10_556 . . . ?
O2 C4 C5 C6 -179.4(6) . . . 10_556 ?
O2 C4 C5 C6 -0.7(9) 10_556 . . 10_556 ?
C6 C5 C6 N1 173.5(14) 10_556 . . . ?
C4 C5 C6 N1 -6.7(16) . . . . ?
C6 C5 C6 C6 0.7(13) 10_556 . . 6 ?
C4 C5 C6 C6 -179.5(6) . . . 6 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.33
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.075