# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2005


data_global

_journal_coden_Cambridge         440

_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_address     
;
The State Key Laboratory of Structural Chemistry,
Fujian Institute of Research on the Structure of Matter,
the Chinese Academy of Sciences,
Fuzhou, Fujian 350002,
P. R. China
;
_publ_contact_author_email       yyg@fjirsm.ac.cn
_publ_contact_author_phone       86-591-83711523
_publ_contact_author_fax         86-591-83714946

_publ_requested_journal          'New J. Chem.'
_publ_requested_category         EM
_publ_requested_coeditor_name    ?

# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
A novel pseudo-NaCl metal-organic 3-D architecture
constructed from a 12-connected SBU
;

loop_
_publ_author_name
'Yuan-Gen Yao.'
'Jian-Kai Cheng.'
'Zhao-Ji Li.'
'Xiao-Qin Wang.'
'Yi-Hang Wen.'
'Jian Zhang.'

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
;

data_a
_database_code_depnum_ccdc_archive 'CCDC 272567'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H44 CD4 N4 O16'
_chemical_formula_sum            'C58 H44 Cd4 N4 O16'
_chemical_formula_weight         1502.57

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.67730(10)
_cell_length_b                   10.2288(2)
_cell_length_c                   14.8317(3)
_cell_angle_alpha                88.9600(10)
_cell_angle_beta                 71.7120(10)
_cell_angle_gamma                75.7630(10)
_cell_volume                     1348.40(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5359
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      25.02

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.849

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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            6889
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4631
_reflns_number_gt                4154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0319P)^2^+6.1839P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4631
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.0460
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.001
_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 -0.03537(4) 1.09910(4) -0.19726(3) 0.02296(12) Uani 1 1 d . . .
Cd2 Cd 0.08943(4) 0.89488(4) -0.41395(3) 0.02384(12) Uani 1 1 d . . .
O8 O 0.3376(4) 0.9040(4) -0.4103(3) 0.0367(9) Uani 1 1 d . . .
O4 O 0.0866(5) 0.8961(4) -0.1726(3) 0.0372(10) Uani 1 1 d . . .
N1 N 0.1459(5) 0.6952(4) -0.4964(3) 0.0270(10) Uani 1 1 d . . .
C8 C 0.0746(6) 0.7905(5) -0.2081(4) 0.0253(11) Uani 1 1 d . . .
C4 C 0.2012(7) 0.6512(6) -0.1020(4) 0.0358(13) Uani 1 1 d . . .
H4A H 0.2366 0.7245 -0.0917 0.043 Uiso 1 1 calc R . .
C5 C 0.1116(6) 0.6622(5) -0.1602(4) 0.0267(11) Uani 1 1 d . . .
C11 C 0.5490(6) 1.2687(6) -0.3217(4) 0.0320(12) Uani 1 1 d . . .
H11A H 0.6047 1.3207 -0.3049 0.038 Uiso 1 1 calc R . .
C12 C 0.6139(6) 1.1332(5) -0.3510(4) 0.0246(11) Uani 1 1 d . . .
C16 C 0.2821(6) 1.0235(6) -0.3784(4) 0.0268(11) Uani 1 1 d . . .
C13 C 0.5290(6) 1.0555(5) -0.3741(4) 0.0253(11) Uani 1 1 d . . .
H13A H 0.5735 0.9660 -0.3971 0.030 Uiso 1 1 calc R . .
O3 O 0.0317(5) 0.7848(4) -0.2794(3) 0.0404(10) Uani 1 1 d . . .
C14 C 0.3782(6) 1.1107(5) -0.3632(4) 0.0263(11) Uani 1 1 d . . .
C21 C 0.0786(6) 0.6797(5) -0.5611(4) 0.0263(11) Uani 1 1 d . . .
H21A H 0.0076 0.7533 -0.5709 0.032 Uiso 1 1 calc R . .
C6 C 0.0557(6) 0.5528(5) -0.1727(4) 0.0273(11) Uani 1 1 d . . .
H6A H -0.0065 0.5599 -0.2102 0.033 Uiso 1 1 calc R . .
C10 C 0.4016(6) 1.3269(6) -0.3174(5) 0.0373(14) Uani 1 1 d . . .
H10A H 0.3604 1.4188 -0.3011 0.045 Uiso 1 1 calc R . .
C18 C 0.2854(7) 0.4630(6) -0.5353(4) 0.0375(14) Uani 1 1 d . . .
H18A H 0.3571 0.3903 -0.5251 0.045 Uiso 1 1 calc R . .
C19 C 0.2136(6) 0.4480(5) -0.6007(4) 0.0304(12) Uani 1 1 d . . .
C9 C 0.3158(6) 1.2485(6) -0.3373(4) 0.0319(12) Uani 1 1 d . . .
H9A H 0.2164 1.2874 -0.3335 0.038 Uiso 1 1 calc R . .
C20 C 0.1097(7) 0.5606(6) -0.6130(4) 0.0325(12) Uani 1 1 d . . .
H20A H 0.0604 0.5555 -0.6569 0.039 Uiso 1 1 calc R . .
C22 C 0.2445(8) 0.3159(6) -0.6557(4) 0.0398(14) Uani 1 1 d . . .
H22A H 0.1528 0.3092 -0.6667 0.048 Uiso 1 1 calc R . .
H22B H 0.2712 0.2425 -0.6170 0.048 Uiso 1 1 calc R . .
C17 C 0.2501(7) 0.5864(6) -0.4851(5) 0.0403(15) Uani 1 1 d . . .
H17A H 0.3001 0.5946 -0.4420 0.048 Uiso 1 1 calc R . .
C23 C 0.3690(7) 0.2976(6) -0.7507(4) 0.0416(15) Uani 1 1 d . . .
H23A H 0.4647 0.2875 -0.7397 0.050 Uiso 1 1 calc R . .
H23B H 0.3517 0.3777 -0.7857 0.050 Uiso 1 1 calc R . .
C3 C 0.2383(8) 0.5323(6) -0.0594(5) 0.0462(17) Uani 1 1 d . . .
H3A H 0.2987 0.5255 -0.0207 0.055 Uiso 1 1 calc R . .
O6 O 0.8594(4) 0.9957(4) -0.4262(3) 0.0290(8) Uani 1 1 d . . .
O5 O 0.8088(4) 1.1023(5) -0.2857(3) 0.0389(10) Uani 1 1 d . . .
C15 C 0.7719(6) 1.0711(5) -0.3541(4) 0.0251(11) Uani 1 1 d . . .
O2 O -0.0583(5) 0.3305(4) -0.1911(3) 0.0335(9) Uani 1 1 d . . .
C7 C 0.0363(6) 0.3146(5) -0.1464(4) 0.0264(11) Uani 1 1 d . . .
C1 C 0.0922(6) 0.4341(5) -0.1297(4) 0.0282(12) Uani 1 1 d . . .
C2 C 0.1851(7) 0.4227(6) -0.0744(5) 0.0391(14) Uani 1 1 d . . .
H2A H 0.2122 0.3418 -0.0472 0.047 Uiso 1 1 calc R . .
O1 O 0.0908(5) 0.2018(4) -0.1205(3) 0.0373(10) Uani 1 1 d . . .
O7 O 0.1397(4) 1.0776(4) -0.3565(3) 0.0283(8) Uani 1 1 d . . .
N2 N 0.7532(5) 0.1023(5) -1.0687(3) 0.0307(10) Uani 1 1 d . . .
C27 C 0.7560(7) 0.0257(6) -0.9954(4) 0.0336(13) Uani 1 1 d . . .
H27A H 0.8421 -0.0426 -1.0004 0.040 Uiso 1 1 calc R . .
C25 C 0.5068(7) 0.1462(6) -0.9009(4) 0.0321(12) Uani 1 1 d . . .
C26 C 0.6348(7) 0.0440(6) -0.9116(4) 0.0352(13) Uani 1 1 d . . .
H26A H 0.6404 -0.0130 -0.8626 0.042 Uiso 1 1 calc R . .
C29 C 0.5050(7) 0.2245(7) -0.9785(4) 0.0418(15) Uani 1 1 d . . .
H29A H 0.4205 0.2937 -0.9756 0.050 Uiso 1 1 calc R . .
C28 C 0.6285(7) 0.1993(7) -1.0598(4) 0.0412(15) Uani 1 1 d . . .
H28A H 0.6245 0.2527 -1.1108 0.049 Uiso 1 1 calc R . .
C24 C 0.3767(7) 0.1737(6) -0.8105(4) 0.0363(13) Uani 1 1 d . . .
H24A H 0.3847 0.0951 -0.7730 0.044 Uiso 1 1 calc R . .
H24B H 0.2840 0.1876 -0.8258 0.044 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 0.0274(2) 0.0197(2) 0.0253(2) 0.00139(14) -0.01115(16) -0.00867(15)
Cd2 0.0248(2) 0.0227(2) 0.0274(2) 0.00031(15) -0.01218(16) -0.00689(15)
O8 0.030(2) 0.035(2) 0.047(3) -0.0084(19) -0.0132(19) -0.0083(17)
O4 0.050(3) 0.021(2) 0.049(3) 0.0028(17) -0.028(2) -0.0079(17)
N1 0.031(2) 0.022(2) 0.029(2) -0.0002(18) -0.011(2) -0.0062(18)
C8 0.026(3) 0.023(3) 0.027(3) 0.002(2) -0.007(2) -0.009(2)
C4 0.052(4) 0.020(3) 0.047(4) 0.004(2) -0.026(3) -0.016(3)
C5 0.030(3) 0.022(3) 0.031(3) 0.002(2) -0.013(2) -0.007(2)
C11 0.025(3) 0.039(3) 0.034(3) 0.000(2) -0.006(2) -0.017(2)
C12 0.021(3) 0.033(3) 0.022(3) 0.005(2) -0.007(2) -0.012(2)
C16 0.019(3) 0.044(3) 0.023(3) 0.003(2) -0.010(2) -0.012(2)
C13 0.023(3) 0.030(3) 0.023(3) -0.001(2) -0.007(2) -0.008(2)
O3 0.060(3) 0.040(2) 0.039(2) 0.0170(19) -0.031(2) -0.027(2)
C14 0.022(3) 0.033(3) 0.027(3) 0.007(2) -0.009(2) -0.012(2)
C21 0.031(3) 0.023(3) 0.028(3) 0.004(2) -0.012(2) -0.008(2)
C6 0.038(3) 0.020(3) 0.032(3) 0.004(2) -0.019(2) -0.010(2)
C10 0.026(3) 0.026(3) 0.056(4) -0.006(3) -0.008(3) -0.005(2)
C18 0.041(3) 0.028(3) 0.040(3) 0.001(3) -0.015(3) 0.002(2)
C19 0.036(3) 0.026(3) 0.026(3) 0.001(2) -0.005(2) -0.009(2)
C9 0.023(3) 0.031(3) 0.039(3) 0.000(2) -0.007(2) -0.007(2)
C20 0.041(3) 0.032(3) 0.032(3) 0.005(2) -0.019(3) -0.014(3)
C22 0.053(4) 0.020(3) 0.040(3) -0.001(2) -0.006(3) -0.011(3)
C17 0.049(4) 0.037(3) 0.042(4) 0.001(3) -0.030(3) -0.001(3)
C23 0.045(4) 0.037(3) 0.039(3) -0.012(3) -0.001(3) -0.017(3)
C3 0.063(4) 0.034(3) 0.065(5) 0.011(3) -0.049(4) -0.019(3)
O6 0.0197(18) 0.035(2) 0.031(2) 0.0018(17) -0.0089(16) -0.0032(16)
O5 0.031(2) 0.060(3) 0.035(2) 0.004(2) -0.0191(18) -0.017(2)
C15 0.024(3) 0.030(3) 0.025(3) 0.007(2) -0.007(2) -0.014(2)
O2 0.048(2) 0.025(2) 0.039(2) 0.0068(16) -0.025(2) -0.0142(17)
C7 0.037(3) 0.020(3) 0.026(3) 0.003(2) -0.012(2) -0.011(2)
C1 0.040(3) 0.020(3) 0.029(3) -0.001(2) -0.016(2) -0.009(2)
C2 0.056(4) 0.023(3) 0.050(4) 0.005(3) -0.033(3) -0.010(3)
O1 0.056(3) 0.0151(18) 0.054(3) 0.0086(17) -0.033(2) -0.0119(17)
O7 0.0229(19) 0.036(2) 0.029(2) 0.0021(16) -0.0103(16) -0.0105(16)
N2 0.033(3) 0.036(3) 0.023(2) 0.0023(19) -0.009(2) -0.009(2)
C27 0.041(3) 0.027(3) 0.031(3) 0.008(2) -0.011(3) -0.007(2)
C25 0.042(3) 0.027(3) 0.028(3) -0.004(2) -0.009(3) -0.013(2)
C26 0.047(4) 0.031(3) 0.026(3) 0.009(2) -0.006(3) -0.015(3)
C29 0.034(3) 0.047(4) 0.036(3) 0.004(3) -0.007(3) 0.001(3)
C28 0.045(4) 0.045(4) 0.030(3) 0.014(3) -0.013(3) -0.004(3)
C24 0.040(3) 0.035(3) 0.032(3) -0.002(2) -0.002(3) -0.019(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 O4 2.208(4) . ?
Cd1 O5 2.282(4) 1_455 ?
Cd1 N2 2.311(5) 1_466 ?
Cd1 O2 2.323(4) 1_565 ?
Cd1 O1 2.332(4) 1_565 ?
Cd1 O7 2.412(4) . ?
Cd2 N1 2.256(4) . ?
Cd2 O3 2.256(4) . ?
Cd2 O6 2.273(3) 1_455 ?
Cd2 O7 2.286(4) . ?
Cd2 O8 2.443(4) . ?
Cd2 O6 2.561(4) 2_674 ?
Cd2 C16 2.709(5) . ?
O8 C16 1.244(7) . ?
O4 C8 1.256(6) . ?
N1 C21 1.349(7) . ?
N1 C17 1.353(7) . ?
C8 O3 1.258(7) . ?
C8 C5 1.500(7) . ?
C4 C3 1.382(8) . ?
C4 C5 1.389(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(7) . ?
C11 C10 1.385(8) . ?
C11 C12 1.388(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.391(7) . ?
C12 C15 1.490(7) . ?
C16 O7 1.289(6) . ?
C16 C14 1.502(7) . ?
C13 C14 1.387(7) . ?
C13 H13A 0.9300 . ?
C14 C9 1.398(8) . ?
C21 C20 1.369(8) . ?
C21 H21A 0.9300 . ?
C6 C1 1.381(7) . ?
C6 H6A 0.9300 . ?
C10 C9 1.382(8) . ?
C10 H10A 0.9300 . ?
C18 C17 1.388(8) . ?
C18 C19 1.389(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.381(8) . ?
C19 C22 1.506(8) . ?
C9 H9A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.519(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C17 H17A 0.9300 . ?
C23 C24 1.533(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 C2 1.392(8) . ?
C3 H3A 0.9300 . ?
O6 C15 1.264(6) . ?
O6 Cd2 2.273(3) 1_655 ?
O6 Cd2 2.561(4) 2_674 ?
O5 C15 1.247(6) . ?
O5 Cd1 2.282(4) 1_655 ?
O2 C7 1.269(7) . ?
O2 Cd1 2.323(4) 1_545 ?
C7 O1 1.252(6) . ?
C7 C1 1.506(7) . ?
C7 Cd1 2.655(5) 1_545 ?
C1 C2 1.379(8) . ?
C2 H2A 0.9300 . ?
O1 Cd1 2.332(4) 1_545 ?
N2 C27 1.332(7) . ?
N2 C28 1.332(8) . ?
N2 Cd1 2.311(5) 1_644 ?
C27 C26 1.393(8) . ?
C27 H27A 0.9300 . ?
C25 C26 1.378(8) . ?
C25 C29 1.393(8) . ?
C25 C24 1.497(8) . ?
C26 H26A 0.9300 . ?
C29 C28 1.380(9) . ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 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
O4 Cd1 O5 115.31(15) . 1_455 ?
O4 Cd1 N2 93.74(17) . 1_466 ?
O5 Cd1 N2 84.58(15) 1_455 1_466 ?
O4 Cd1 O2 147.42(14) . 1_565 ?
O5 Cd1 O2 96.46(15) 1_455 1_565 ?
N2 Cd1 O2 96.38(16) 1_466 1_565 ?
O4 Cd1 O1 91.32(14) . 1_565 ?
O5 Cd1 O1 153.06(15) 1_455 1_565 ?
N2 Cd1 O1 98.26(16) 1_466 1_565 ?
O2 Cd1 O1 56.62(13) 1_565 1_565 ?
O4 Cd1 O7 89.22(15) . . ?
O5 Cd1 O7 78.98(13) 1_455 . ?
N2 Cd1 O7 162.95(14) 1_466 . ?
O2 Cd1 O7 90.01(14) 1_565 . ?
O1 Cd1 O7 98.45(14) 1_565 . ?
O4 Cd1 C7 119.11(15) . 1_565 ?
O5 Cd1 C7 124.94(16) 1_455 1_565 ?
N2 Cd1 C7 99.42(17) 1_466 1_565 ?
O2 Cd1 C7 28.54(15) 1_565 1_565 ?
O1 Cd1 C7 28.12(15) 1_565 1_565 ?
O7 Cd1 C7 93.75(14) . 1_565 ?
N1 Cd2 O3 87.84(16) . . ?
N1 Cd2 O6 101.67(15) . 1_455 ?
O3 Cd2 O6 102.68(15) . 1_455 ?
N1 Cd2 O7 155.77(15) . . ?
O3 Cd2 O7 99.62(14) . . ?
O6 Cd2 O7 99.12(13) 1_455 . ?
N1 Cd2 O8 101.02(15) . . ?
O3 Cd2 O8 95.42(15) . . ?
O6 Cd2 O8 151.35(14) 1_455 . ?
O7 Cd2 O8 55.57(13) . . ?
N1 Cd2 O6 87.50(14) . 2_674 ?
O3 Cd2 O6 173.80(13) . 2_674 ?
O6 Cd2 O6 74.30(14) 1_455 2_674 ?
O7 Cd2 O6 86.28(13) . 2_674 ?
O8 Cd2 O6 89.48(13) . 2_674 ?
N1 Cd2 C16 127.83(16) . . ?
O3 Cd2 C16 99.94(15) . . ?
O6 Cd2 C16 125.85(15) 1_455 . ?
O7 Cd2 C16 28.32(15) . . ?
O8 Cd2 C16 27.32(15) . . ?
O6 Cd2 C16 86.15(14) 2_674 . ?
C16 O8 Cd2 88.3(3) . . ?
C8 O4 Cd1 121.8(3) . . ?
C21 N1 C17 116.7(5) . . ?
C21 N1 Cd2 121.1(3) . . ?
C17 N1 Cd2 122.1(4) . . ?
O4 C8 O3 125.1(5) . . ?
O4 C8 C5 117.1(5) . . ?
O3 C8 C5 117.8(5) . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C8 120.2(5) . . ?
C6 C5 C8 120.7(5) . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 C15 119.9(5) . . ?
C13 C12 C15 120.6(5) . . ?
O8 C16 O7 121.4(5) . . ?
O8 C16 C14 121.4(5) . . ?
O7 C16 C14 117.2(5) . . ?
O8 C16 Cd2 64.4(3) . . ?
O7 C16 Cd2 57.3(3) . . ?
C14 C16 Cd2 172.6(4) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C8 O3 Cd2 127.9(3) . . ?
C13 C14 C9 119.4(5) . . ?
C13 C14 C16 120.5(5) . . ?
C9 C14 C16 120.1(5) . . ?
N1 C21 C20 123.1(5) . . ?
N1 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 116.8(5) . . ?
C20 C19 C22 120.7(5) . . ?
C18 C19 C22 122.4(5) . . ?
C10 C9 C14 120.1(5) . . ?
C10 C9 H9A 120.0 . . ?
C14 C9 H9A 120.0 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C19 C22 C23 114.4(5) . . ?
C19 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C19 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N1 C17 C18 122.6(5) . . ?
N1 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C22 C23 C24 111.8(5) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C15 O6 Cd2 114.0(3) . 1_655 ?
C15 O6 Cd2 116.5(3) . 2_674 ?
Cd2 O6 Cd2 105.70(14) 1_655 2_674 ?
C15 O5 Cd1 156.4(4) . 1_655 ?
O5 C15 O6 124.9(5) . . ?
O5 C15 C12 116.5(5) . . ?
O6 C15 C12 118.6(5) . . ?
C7 O2 Cd1 90.4(3) . 1_545 ?
O1 C7 O2 122.3(5) . . ?
O1 C7 C1 119.1(5) . . ?
O2 C7 C1 118.5(5) . . ?
O1 C7 Cd1 61.4(3) . 1_545 ?
O2 C7 Cd1 61.0(3) . 1_545 ?
C1 C7 Cd1 172.7(4) . 1_545 ?
C2 C1 C6 120.0(5) . . ?
C2 C1 C7 119.7(5) . . ?
C6 C1 C7 120.2(5) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C7 O1 Cd1 90.5(3) . 1_545 ?
C16 O7 Cd2 94.4(3) . . ?
C16 O7 Cd1 124.2(3) . . ?
Cd2 O7 Cd1 98.73(13) . . ?
C27 N2 C28 117.5(5) . . ?
C27 N2 Cd1 123.0(4) . 1_644 ?
C28 N2 Cd1 118.6(4) . 1_644 ?
N2 C27 C26 122.5(5) . . ?
N2 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C26 C25 C29 116.5(5) . . ?
C26 C25 C24 122.2(5) . . ?
C29 C25 C24 121.3(6) . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C28 C29 C25 119.9(6) . . ?
C28 C29 H29A 120.0 . . ?
C25 C29 H29A 120.0 . . ?
N2 C28 C29 123.2(6) . . ?
N2 C28 H28A 118.4 . . ?
C29 C28 H28A 118.4 . . ?
C25 C24 C23 112.9(5) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.137