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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Xiao-Ming Chen'
_publ_contact_author_address     
;
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
135 Xingang Rd. W.
Guangzhou
510275
CHINA
;

_publ_contact_author_email       CXM@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Two Microporous Metal-Organic Frameworks with
Different Topologies Constructed from Linear Trinuclear M3(COO)n
Secondary Building Units
;
loop_
_publ_author_name
'Xiao-Ming Chen'
'Yue-Biao Zhang Zhang'
'Xiao-Ning Cheng'
;
Xiao-Feng Wang
;

## Attachment 'ZN.CIF'

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 666002'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Zn3(NH2DBC)3(DMF)5
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H54 N8 O19 Zn3'
_chemical_formula_weight         1135.07

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.2422(9)
_cell_length_b                   19.3910(14)
_cell_length_c                   23.0235(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.618(3)
_cell_angle_gamma                90.00
_cell_volume                     5115.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2343
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24224
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8874
_reflns_number_gt                6006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'

_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.

The disorder solvent molecules and amino groups were used restraint command
to refined.
Three DMF and amino groups are respectively splited in two part.
DFIX O15 to C27, DFIX O17 to C33 and DFIX O19 to C39 command were used to
restraint the band lengths of three DMF, respectively.
Flat O15 to C27, Flat O17 to C33 or Flat O19 to C39 to keep each molecule on a
common plane, respectively.
Use EADP N1 N1', EADP N2 N2', EADP N3 N3', EADP N4 N4' O15 O15' C26 C26' C27
C27', EADP C31 C31' O17 O17' N6 N6' C32 C32' C33 C33', EADP C37 C37' N8 N8' O19
O19' C38 C38' C39 C39' make each molecule anisotropic displacement parameters,
respectively.
Commands ISOR 0.01 N2, N2' N3 and N3' are refined isotropically.
EXYZ O15 O15', EXYZ O17 O17', EXYZ O19 O19', EXYZ N4 N4', EXYZ N6 N6' and
EXYZ N8 N8' force each couple atoms to possess the same coordinates,
respectively.
;

_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^)+(0.1917P)^2^+22.2091P] 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_number_reflns         8874
_refine_ls_number_parameters     523
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1036
_refine_ls_wR_factor_ref         0.3201
_refine_ls_wR_factor_gt          0.2854
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.052
_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
Zn1 Zn 1.05156(8) 0.27645(5) -0.62671(4) 0.0332(3) Uani 1 1 d . . .
Zn3 Zn 0.43791(8) 0.25103(4) -0.87015(4) 0.0321(3) Uani 1 1 d . . .
Zn2 Zn 0.74758(11) 0.26291(7) -0.75266(6) 0.0681(5) Uani 1 1 d . . .
O1 O 0.8845(6) 0.3399(3) -0.7565(3) 0.067(2) Uani 1 1 d . . .
O1W O 1.2157(7) 0.2920(4) -0.5657(4) 0.077(2) Uani 1 1 d . . .
H1WA H 1.2633 0.2915 -0.5851 0.115 Uiso 1 1 d R . .
H1WB H 1.2191 0.3309 -0.5481 0.115 Uiso 1 1 d R . .
O2 O 1.0492(6) 0.3569(3) -0.6765(3) 0.0557(17) Uani 1 1 d . . .
O2W O 0.2700(6) 0.2430(3) -0.9296(3) 0.0532(16) Uani 1 1 d . . .
H2WA H 0.2590 0.2029 -0.9457 0.080 Uiso 1 1 d R . .
H2WB H 0.2584 0.2730 -0.9581 0.080 Uiso 1 1 d R . .
O3 O 0.8908(7) 0.1837(4) -0.7204(4) 0.078(2) Uani 1 1 d U . .
O4 O 1.0655(6) 0.1810(3) -0.6513(3) 0.0555(17) Uani 1 1 d . . .
O5 O 0.4232(6) 0.3457(3) -0.8460(3) 0.0573(18) Uani 1 1 d . . .
O6 O 0.6069(7) 0.3439(4) -0.7837(4) 0.080(2) Uani 1 1 d U . .
O7 O 0.6097(7) 0.1855(4) -0.7500(4) 0.073(2) Uani 1 1 d . . .
O8 O 0.4342(6) 0.1723(3) -0.8197(3) 0.0551(17) Uani 1 1 d . . .
O9 O 0.7913(6) 0.2891(4) -0.6505(3) 0.0649(19) Uani 1 1 d U . .
O10 O 0.9595(6) 0.2800(4) -0.5729(3) 0.0525(16) Uani 1 1 d . . .
O11 O 0.6942(7) 0.2356(5) -0.8539(3) 0.079(2) Uani 1 1 d U . .
O12 O 0.5213(6) 0.2386(3) -0.9271(3) 0.0532(16) Uani 1 1 d . . .
C1 C 0.9701(9) 0.3751(5) -0.7263(5) 0.049(2) Uani 1 1 d . . .
C2 C 0.9829(7) 0.4460(4) -0.7502(4) 0.043(2) Uani 1 1 d . A .
C3 C 0.8961(8) 0.4727(4) -0.8032(4) 0.050(2) Uani 1 1 d . . .
C4 C 0.9098(8) 0.5410(5) -0.8218(4) 0.051(2) Uani 1 1 d . A .
C5 C 1.0040(8) 0.5804(4) -0.7890(4) 0.045(2) Uani 1 1 d . . .
C6 C 1.0904(9) 0.5526(5) -0.7364(5) 0.067(3) Uani 1 1 d . A .
H6A H 1.1586 0.5798 -0.7145 0.081 Uiso 1 1 d R . .
C7 C 1.0767(9) 0.4865(5) -0.7188(5) 0.065(3) Uani 1 1 d . . .
H7A H 1.1371 0.4673 -0.6835 0.077 Uiso 1 1 d R A .
C8 C 0.9833(8) 0.1535(4) -0.6934(4) 0.046(2) Uani 1 1 d . . .
C9 C 0.5112(9) 0.3729(5) -0.8071(4) 0.051(2) Uani 1 1 d . . .
C10 C 0.5009(8) 0.4472(4) -0.7901(4) 0.047(2) Uani 1 1 d . A .
C11 C 0.3952(8) 0.4807(5) -0.8074(5) 0.057(3) Uani 1 1 d . . .
C12 C 0.3893(8) 0.5476(5) -0.7871(5) 0.054(3) Uani 1 1 d . A .
C13 C 0.4905(8) 0.5813(4) -0.7499(4) 0.045(2) Uani 1 1 d . . .
C14 C 0.5960(8) 0.5485(5) -0.7339(5) 0.053(2) Uani 1 1 d . A .
H14A H 0.6661 0.5721 -0.7096 0.064 Uiso 1 1 d R . .
C15 C 0.6010(8) 0.4815(5) -0.7532(5) 0.059(3) Uani 1 1 d . . .
H15A H 0.6746 0.4579 -0.7402 0.071 Uiso 1 1 d R A .
C16 C 0.4812(8) 0.6508(4) -0.7248(4) 0.046(2) Uani 1 1 d . . .
C17 C 0.8513(9) 0.2833(5) -0.5938(4) 0.044(2) Uani 1 1 d . . .
C18 C 0.7900(7) 0.2816(5) -0.5479(4) 0.0391(19) Uani 1 1 d . A .
C19 C 0.6694(9) 0.2793(6) -0.5666(4) 0.055(2) Uani 1 1 d U . .
C20 C 0.6163(8) 0.2730(6) -0.5204(4) 0.053(2) Uani 1 1 d . A .
C21 C 0.6857(8) 0.2715(5) -0.4582(4) 0.044(2) Uani 1 1 d . . .
C22 C 0.8064(9) 0.2760(6) -0.4400(4) 0.055(2) Uani 1 1 d U A .
H22A H 0.8542 0.2772 -0.3968 0.066 Uiso 1 1 d R . .
C23 C 0.8569(9) 0.2797(6) -0.4852(4) 0.054(2) Uani 1 1 d U . .
H23A H 0.9405 0.2805 -0.4727 0.065 Uiso 1 1 d R A .
C24 C 0.6295(9) 0.2644(5) -0.4098(4) 0.046(2) Uani 1 1 d . . .
O18 O -0.1352(11) -0.3505(7) -0.0606(6) 0.126(4) Uiso 1 1 d . . .
N7 N 0.0314(11) -0.3982(6) -0.0058(6) 0.094(3) Uiso 1 1 d . . .
C34 C -0.0604(14) -0.3648(9) -0.0094(8) 0.103(5) Uiso 1 1 d . . .
H34A H -0.0748 -0.3529 0.0278 0.123 Uiso 1 1 d R . .
C35 C 0.052(2) -0.4145(14) -0.0589(11) 0.180(10) Uiso 1 1 d . . .
H35A H -0.0129 -0.4036 -0.0959 0.270 Uiso 1 1 d R . .
H35B H 0.1182 -0.3875 -0.0575 0.270 Uiso 1 1 d R . .
H35C H 0.0700 -0.4626 -0.0589 0.270 Uiso 1 1 d R . .
C36 C 0.1190(19) -0.4114(12) 0.0487(10) 0.157(8) Uiso 1 1 d . . .
H36A H 0.0921 -0.3999 0.0819 0.236 Uiso 1 1 d R . .
H36B H 0.1386 -0.4595 0.0509 0.236 Uiso 1 1 d R . .
H36C H 0.1868 -0.3844 0.0523 0.236 Uiso 1 1 d R . .
O16 O 0.6589(17) -0.5461(10) 0.0381(8) 0.197(7) Uiso 1 1 d . . .
N5 N 0.4934(16) -0.5947(10) -0.0188(9) 0.146(6) Uiso 1 1 d . . .
C28 C 0.569(2) -0.5769(12) 0.0361(11) 0.150(8) Uiso 1 1 d . . .
H28A H 0.5523 -0.5846 0.0732 0.180 Uiso 1 1 d R . .
C29 C 0.4934(19) -0.5887(13) -0.0800(10) 0.159(8) Uiso 1 1 d . . .
H29A H 0.5630 -0.5640 -0.0772 0.239 Uiso 1 1 d R . .
H29B H 0.4920 -0.6321 -0.1003 0.239 Uiso 1 1 d R . .
H29C H 0.4262 -0.5621 -0.1033 0.239 Uiso 1 1 d R . .
C30 C 0.374(3) -0.622(2) -0.0140(16) 0.281(17) Uiso 1 1 d . . .
H30A H 0.3809 -0.6241 0.0288 0.421 Uiso 1 1 calc R . .
H30B H 0.3569 -0.6669 -0.0322 0.421 Uiso 1 1 calc R . .
H30C H 0.3118 -0.5908 -0.0358 0.421 Uiso 1 1 calc R . .
N1 N 0.8004(14) 0.4391(8) -0.8409(8) 0.082(5) Uani 0.594(8) 1 d P A 1
H1A H 0.7875 0.3971 -0.8332 0.099 Uiso 0.594(8) 1 d PR A 1
H1B H 0.7516 0.4602 -0.8721 0.099 Uiso 0.594(8) 1 d PR A 1
N2 N 0.2838(16) 0.4565(10) -0.8435(9) 0.093(5) Uani 0.594(8) 1 d PU A 1
H2A H 0.2769 0.4144 -0.8559 0.111 Uiso 0.594(8) 1 d PR A 1
H2B H 0.2229 0.4821 -0.8516 0.111 Uiso 0.594(8) 1 d PR A 1
N3 N 0.5898(14) 0.2842(10) -0.6280(7) 0.077(4) Uani 0.594(8) 1 d PU A 1
H3B H 0.6182 0.2900 -0.6569 0.093 Uiso 0.594(8) 1 d PR A 1
H3C H 0.5154 0.2821 -0.6371 0.093 Uiso 0.594(8) 1 d PR A 1
H4A H 0.8531 0.5567 -0.8601 0.093 Uiso 0.594(8) 1 d PR A 1
H12A H 0.3169 0.5730 -0.7998 0.093 Uiso 0.594(8) 1 d PR A 1
H20A H 0.5327 0.2687 -0.5345 0.093 Uiso 0.594(8) 1 d PR A 1
N1' N 0.814(2) 0.5639(12) -0.8715(11) 0.082(5) Uani 0.406(8) 1 d P A 2
H1'A H 0.8141 0.6049 -0.8858 0.099 Uiso 0.406(8) 1 d PR A 2
H1'B H 0.7576 0.5362 -0.8895 0.099 Uiso 0.406(8) 1 d PR A 2
N2' N 0.277(2) 0.5689(14) -0.8039(13) 0.093(5) Uani 0.406(8) 1 d PU A 2
H2'A H 0.2589 0.6080 -0.7919 0.111 Uiso 0.406(8) 1 d PR A 2
H2'B H 0.2223 0.5424 -0.8270 0.111 Uiso 0.406(8) 1 d PR A 2
N3' N 0.500(2) 0.2770(14) -0.5462(11) 0.077(4) Uani 0.406(8) 1 d PU A 2
H3'A H 0.4676 0.2799 -0.5859 0.093 Uiso 0.406(8) 1 d PR A 2
H3'B H 0.4572 0.2737 -0.5236 0.093 Uiso 0.406(8) 1 d PR A 2
H3A H 0.8271 0.4488 -0.8249 0.093 Uiso 0.406(8) 1 d PR A 2
H11A H 0.3271 0.4571 -0.8325 0.093 Uiso 0.406(8) 1 d PR A 2
H19A H 0.6226 0.2846 -0.6083 0.093 Uiso 0.406(8) 1 d PR A 2
N8 N -0.4024(11) -0.0072(9) 0.0867(5) 0.141(3) Uiso 0.587(16) 1 d PD B 3
O19 O -0.2872(10) -0.0654(7) 0.0470(6) 0.141(3) Uiso 0.587(16) 1 d PD B 3
C37 C -0.3636(19) -0.0680(15) 0.0737(8) 0.141(3) Uiso 0.587(16) 1 d PD B 3
H37A H -0.3905 -0.1098 0.0834 0.169 Uiso 0.587(16) 1 calc PR B 3
C38 C -0.372(3) 0.0586(15) 0.0756(14) 0.141(3) Uiso 0.587(16) 1 d PD B 3
H38A H -0.3147 0.0562 0.0558 0.212 Uiso 0.587(16) 1 calc PR B 3
H38B H -0.3398 0.0830 0.1142 0.212 Uiso 0.587(16) 1 calc PR B 3
H38C H -0.4398 0.0824 0.0490 0.212 Uiso 0.587(16) 1 calc PR B 3
C39 C -0.486(2) -0.0237(19) 0.1162(11) 0.141(3) Uiso 0.587(16) 1 d PD B 3
H39A H -0.4959 -0.0728 0.1167 0.212 Uiso 0.587(16) 1 calc PR B 3
H39B H -0.5601 -0.0027 0.0934 0.212 Uiso 0.587(16) 1 calc PR B 3
H39C H -0.4588 -0.0065 0.1580 0.212 Uiso 0.587(16) 1 calc PR B 3
N8' N -0.4024(11) -0.0072(9) 0.0867(5) 0.141(3) Uiso 0.413(16) 1 d PD B 4
O19' O -0.2872(10) -0.0654(7) 0.0470(6) 0.141(3) Uiso 0.413(16) 1 d PD B 4
C37' C -0.325(2) -0.0049(18) 0.0576(11) 0.141(3) Uiso 0.413(16) 1 d PD B 4
H37B H -0.2992 0.0362 0.0458 0.169 Uiso 0.413(16) 1 calc PR B 4
C38' C -0.438(4) -0.0703(17) 0.1036(19) 0.141(3) Uiso 0.413(16) 1 d PD B 4
H38D H -0.4003 -0.1074 0.0907 0.212 Uiso 0.413(16) 1 calc PR B 4
H38E H -0.5214 -0.0748 0.0840 0.212 Uiso 0.413(16) 1 calc PR B 4
H38F H -0.4181 -0.0718 0.1479 0.212 Uiso 0.413(16) 1 calc PR B 4
C39' C -0.441(3) 0.0593(16) 0.0974(16) 0.141(3) Uiso 0.413(16) 1 d PD B 4
H39D H -0.4053 0.0939 0.0801 0.212 Uiso 0.413(16) 1 calc PR B 4
H39E H -0.4194 0.0668 0.1412 0.212 Uiso 0.413(16) 1 calc PR B 4
H39F H -0.5243 0.0621 0.0781 0.212 Uiso 0.413(16) 1 calc PR B 4
O15 O -0.3480(12) -0.2536(8) -0.3456(6) 0.153(4) Uiso 0.50 1 d PD C 5
N4 N -0.2168(12) -0.2587(10) -0.2496(7) 0.153(4) Uiso 0.50 1 d PD C 5
C25 C -0.272(2) -0.2200(17) -0.3032(12) 0.153(4) Uiso 0.50 1 d PD C 5
H25A H -0.2551 -0.1739 -0.3074 0.184 Uiso 0.50 1 calc PR C 5
C26 C -0.245(3) -0.3295(14) -0.2443(13) 0.153(4) Uiso 0.50 1 d PD C 5
H26A H -0.3056 -0.3438 -0.2818 0.230 Uiso 0.50 1 calc PR C 5
H26B H -0.2710 -0.3349 -0.2099 0.230 Uiso 0.50 1 calc PR C 5
H26C H -0.1768 -0.3575 -0.2378 0.230 Uiso 0.50 1 calc PR C 5
C27 C -0.126(3) -0.225(2) -0.1972(16) 0.153(4) Uiso 0.50 1 d PD C 5
H27A H -0.1177 -0.1782 -0.2075 0.230 Uiso 0.50 1 calc PR C 5
H27B H -0.0536 -0.2492 -0.1887 0.230 Uiso 0.50 1 calc PR C 5
H27C H -0.1486 -0.2271 -0.1612 0.230 Uiso 0.50 1 calc PR C 5
O15' O -0.3480(12) -0.2536(8) -0.3456(6) 0.153(4) Uiso 0.50 1 d PD D 6
N4' N -0.2168(12) -0.2587(10) -0.2496(7) 0.153(4) Uiso 0.50 1 d PD D 6
C25' C -0.296(2) -0.2940(18) -0.2995(12) 0.153(4) Uiso 0.50 1 d PD D 6
H25B H -0.3103 -0.3411 -0.2996 0.184 Uiso 0.50 1 calc PR D 6
C26' C -0.207(3) -0.1813(13) -0.2583(14) 0.153(4) Uiso 0.50 1 d PD D 6
H26D H -0.2584 -0.1680 -0.2988 0.230 Uiso 0.50 1 calc PR D 6
H26E H -0.1278 -0.1701 -0.2541 0.230 Uiso 0.50 1 calc PR D 6
H26F H -0.2272 -0.1569 -0.2273 0.230 Uiso 0.50 1 calc PR D 6
C27' C -0.135(3) -0.277(2) -0.1862(12) 0.153(4) Uiso 0.50 1 d PD D 6
H27D H -0.1435 -0.3249 -0.1785 0.230 Uiso 0.50 1 calc PR D 6
H27E H -0.1536 -0.2497 -0.1560 0.230 Uiso 0.50 1 calc PR D 6
H27F H -0.0566 -0.2677 -0.1833 0.230 Uiso 0.50 1 calc PR D 6
O17 O 0.8536(9) -0.1336(6) -0.0790(5) 0.115(2) Uiso 0.50 1 d PD E 7
N6 N 0.8746(10) -0.0250(7) -0.0794(4) 0.115(2) Uiso 0.50 1 d PD E 7
C31 C 0.8255(17) -0.0811(11) -0.0656(8) 0.115(2) Uiso 0.50 1 d PD E 7
H31B H 0.7695 -0.0762 -0.0454 0.138 Uiso 0.50 1 d PR E 7
C32 C 0.956(2) -0.0350(14) -0.1091(13) 0.115(2) Uiso 0.50 1 d PD E 7
H32A H 0.9644 -0.0834 -0.1152 0.172 Uiso 0.50 1 calc PR E 7
H32B H 1.0302 -0.0162 -0.0838 0.172 Uiso 0.50 1 calc PR E 7
H32C H 0.9295 -0.0121 -0.1486 0.172 Uiso 0.50 1 calc PR E 7
C33 C 0.838(2) 0.0417(12) -0.0625(11) 0.115(2) Uiso 0.50 1 d PD E 7
H33A H 0.7816 0.0344 -0.0428 0.172 Uiso 0.50 1 calc PR E 7
H33B H 0.8039 0.0691 -0.0991 0.172 Uiso 0.50 1 calc PR E 7
H33C H 0.9046 0.0653 -0.0343 0.172 Uiso 0.50 1 calc PR E 7
O17' O 0.8536(9) -0.1336(6) -0.0790(5) 0.115(2) Uiso 0.50 1 d PD F 8
N6' N 0.8746(10) -0.0250(7) -0.0794(4) 0.115(2) Uiso 0.50 1 d PD F 8
C31' C 0.9294(19) -0.0853(11) -0.0860(9) 0.115(2) Uiso 0.50 1 d PD F 8
H31A H 0.9989 -0.0913 -0.0932 0.138 Uiso 0.50 1 calc PR F 8
C32' C 0.7689(19) -0.0364(13) -0.0687(13) 0.115(2) Uiso 0.50 1 d PD F 8
H32D H 0.7558 -0.0851 -0.0671 0.172 Uiso 0.50 1 calc PR F 8
H32E H 0.7053 -0.0161 -0.1017 0.172 Uiso 0.50 1 calc PR F 8
H32F H 0.7739 -0.0157 -0.0299 0.172 Uiso 0.50 1 calc PR F 8
C33' C 0.916(2) 0.0415(12) -0.0829(9) 0.115(2) Uiso 0.50 1 d PD F 8
H33D H 0.9758 0.0394 -0.1011 0.172 Uiso 0.50 1 calc PR F 8
H33E H 0.9485 0.0608 -0.0420 0.172 Uiso 0.50 1 calc PR F 8
H33F H 0.8533 0.0700 -0.1081 0.172 Uiso 0.50 1 calc PR F 8

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
Zn1 0.0416(6) 0.0278(5) 0.0355(5) 0.0012(4) 0.0203(4) -0.0010(4)
Zn3 0.0426(6) 0.0249(5) 0.0338(5) 0.0007(3) 0.0198(4) 0.0011(4)
Zn2 0.0787(10) 0.0609(8) 0.0684(10) 0.0010(6) 0.0305(8) -0.0010(6)
O1 0.078(5) 0.048(4) 0.070(5) 0.018(3) 0.019(4) -0.031(4)
O1W 0.064(5) 0.083(6) 0.076(5) -0.006(4) 0.015(4) -0.010(4)
O2 0.064(4) 0.037(3) 0.063(4) 0.019(3) 0.018(4) -0.005(3)
O2W 0.053(4) 0.044(3) 0.056(4) 0.000(3) 0.011(3) -0.001(3)
O3 0.073(5) 0.044(4) 0.099(5) -0.010(4) 0.007(4) 0.026(3)
O4 0.070(4) 0.031(3) 0.071(4) -0.009(3) 0.031(4) 0.003(3)
O5 0.075(5) 0.028(3) 0.063(4) -0.016(3) 0.016(4) 0.006(3)
O6 0.073(5) 0.041(4) 0.113(6) -0.008(4) 0.017(4) 0.022(3)
O7 0.083(5) 0.046(4) 0.083(5) 0.021(4) 0.019(4) -0.029(4)
O8 0.060(4) 0.041(3) 0.067(4) 0.022(3) 0.026(4) -0.001(3)
O9 0.069(4) 0.097(5) 0.038(4) 0.001(3) 0.030(3) 0.000(4)
O10 0.051(4) 0.068(4) 0.049(4) -0.003(3) 0.031(3) -0.005(3)
O11 0.083(5) 0.122(6) 0.040(4) -0.007(4) 0.032(4) 0.003(4)
O12 0.056(4) 0.066(4) 0.052(4) 0.001(3) 0.037(3) 0.004(3)
C1 0.062(6) 0.038(5) 0.056(6) 0.003(4) 0.033(5) -0.017(4)
C2 0.044(5) 0.039(5) 0.046(5) 0.013(4) 0.016(4) -0.006(4)
C3 0.056(6) 0.036(5) 0.057(6) 0.005(4) 0.018(5) -0.017(4)
C4 0.047(5) 0.047(5) 0.050(6) 0.006(4) 0.006(4) -0.009(4)
C5 0.045(5) 0.035(5) 0.056(6) 0.010(4) 0.019(4) -0.008(4)
C6 0.054(6) 0.048(6) 0.080(8) 0.020(5) -0.001(6) -0.021(5)
C7 0.062(6) 0.048(6) 0.065(7) 0.028(5) 0.000(5) -0.012(5)
C8 0.056(6) 0.030(4) 0.052(6) -0.001(4) 0.021(5) 0.009(4)
C9 0.069(7) 0.035(5) 0.049(6) 0.002(4) 0.023(5) 0.016(5)
C10 0.055(6) 0.029(4) 0.051(5) -0.008(4) 0.012(4) 0.013(4)
C11 0.050(6) 0.042(5) 0.066(7) -0.022(5) 0.006(5) 0.002(4)
C12 0.043(5) 0.043(5) 0.063(6) -0.005(4) 0.002(5) 0.019(4)
C13 0.048(5) 0.032(4) 0.048(5) -0.013(4) 0.010(4) 0.010(4)
C14 0.041(5) 0.046(5) 0.067(6) -0.022(5) 0.012(5) 0.002(4)
C15 0.048(6) 0.043(5) 0.079(7) -0.018(5) 0.013(5) 0.018(4)
C16 0.056(6) 0.035(5) 0.053(6) -0.005(4) 0.026(5) 0.012(4)
C17 0.059(6) 0.047(5) 0.034(5) -0.001(4) 0.026(4) -0.006(4)
C18 0.037(5) 0.055(5) 0.030(4) 0.002(4) 0.016(4) -0.003(4)
C19 0.060(5) 0.079(6) 0.033(4) 0.002(4) 0.025(4) 0.008(5)
C20 0.048(6) 0.079(7) 0.041(5) 0.003(5) 0.026(4) 0.001(5)
C21 0.045(5) 0.058(5) 0.035(5) 0.001(4) 0.024(4) -0.003(4)
C22 0.052(5) 0.082(6) 0.037(5) 0.004(4) 0.024(4) 0.004(4)
C23 0.049(5) 0.081(6) 0.042(5) -0.001(4) 0.027(4) -0.002(4)
C24 0.058(6) 0.056(5) 0.031(5) 0.007(4) 0.026(4) 0.009(4)
N1 0.082(9) 0.053(7) 0.085(10) 0.020(7) -0.006(8) -0.024(7)
N2 0.086(7) 0.076(7) 0.104(7) -0.011(6) 0.018(6) 0.009(5)
N3 0.070(6) 0.107(7) 0.062(6) 0.006(5) 0.031(5) 0.004(5)
N1' 0.082(9) 0.053(7) 0.085(10) 0.020(7) -0.006(8) -0.024(7)
N2' 0.086(7) 0.076(7) 0.104(7) -0.011(6) 0.018(6) 0.009(5)
N3' 0.070(6) 0.107(7) 0.062(6) 0.006(5) 0.031(5) 0.004(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.930(6) . ?
Zn1 O10 1.947(6) . ?
Zn1 O4 1.960(6) . ?
Zn1 O1W 2.028(7) . ?
Zn3 O8 1.928(6) . ?
Zn3 O12 1.939(6) . ?
Zn3 O5 1.945(6) . ?
Zn3 O2W 2.035(7) . ?
Zn2 O11 2.251(7) . ?
Zn2 O3 2.251(7) . ?
Zn2 O6 2.253(7) . ?
Zn2 O1 2.269(6) . ?
Zn2 O7 2.275(7) . ?
Zn2 O9 2.279(7) . ?
O1 C1 1.239(11) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O2 C1 1.262(11) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O3 C8 1.231(11) . ?
O4 C8 1.245(11) . ?
O5 C9 1.250(11) . ?
O6 C9 1.239(11) . ?
O7 C16 1.254(11) 2_643 ?
O8 C16 1.244(11) 2_643 ?
O9 C17 1.257(11) . ?
O10 C17 1.242(11) . ?
O11 C24 1.252(11) 4_565 ?
O12 C24 1.243(11) 4_565 ?
C1 C2 1.509(11) . ?
C2 C7 1.369(13) . ?
C2 C3 1.404(13) . ?
C3 N1 1.354(16) . ?
C3 C4 1.420(12) . ?
C3 H3A 0.9384 . ?
C4 C5 1.368(12) . ?
C4 N1' 1.39(2) . ?
C4 H4A 0.9582 . ?
C5 C6 1.406(13) . ?
C5 C8 1.498(11) 2_753 ?
C6 C7 1.373(13) . ?
C6 H6A 0.9652 . ?
C7 H7A 0.9600 . ?
C8 C5 1.498(11) 2_743 ?
C9 C10 1.509(12) . ?
C10 C11 1.376(13) . ?
C10 C15 1.392(13) . ?
C11 C12 1.389(13) . ?
C11 N2 1.404(19) . ?
C11 H11A 0.9481 . ?
C12 N2' 1.36(3) . ?
C12 C13 1.395(13) . ?
C12 H12A 0.9650 . ?
C13 C14 1.369(12) . ?
C13 C16 1.487(11) . ?
C14 C15 1.381(13) . ?
C14 H14A 0.9599 . ?
C15 H15A 0.9599 . ?
C16 O8 1.244(11) 2_653 ?
C16 O7 1.254(11) 2_653 ?
C17 C18 1.496(11) . ?
C18 C19 1.385(13) . ?
C18 C23 1.388(12) . ?
C19 N3 1.410(18) . ?
C19 C20 1.434(12) . ?
C19 H19A 0.9352 . ?
C20 N3' 1.34(2) . ?
C20 C21 1.384(13) . ?
C20 H20A 0.9627 . ?
C21 C22 1.388(13) . ?
C21 C24 1.508(11) . ?
C22 C23 1.388(12) . ?
C22 H22A 0.9600 . ?
C23 H23A 0.9600 . ?
C24 O12 1.243(11) 4_566 ?
C24 O11 1.252(11) 4_566 ?
O18 C34 1.243(17) . ?
N7 C34 1.275(18) . ?
N7 C36 1.36(2) . ?
N7 C35 1.37(2) . ?
C34 H34A 0.9601 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9599 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9599 . ?
O16 C28 1.24(2) . ?
N5 C28 1.32(2) . ?
N5 C29 1.41(2) . ?
N5 C30 1.60(3) . ?
C28 H28A 0.9598 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 H1A 0.8598 . ?
N1 H1B 0.8599 . ?
N1 H3A 0.4395 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 H11A 0.5003 . ?
N3 H3B 0.8600 . ?
N3 H3C 0.8600 . ?
N3 H19A 0.4881 . ?
N1' H4A 0.4751 . ?
N1' H1'A 0.8600 . ?
N1' H1'B 0.8599 . ?
N2' H12A 0.4762 . ?
N2' H2'A 0.8598 . ?
N2' H2'B 0.8601 . ?
N3' H20A 0.4295 . ?
N3' H3'A 0.8600 . ?
N3' H3'B 0.8600 . ?
N8 C37 1.34(2) . ?
N8 C38 1.38(2) . ?
N8 C39 1.45(2) . ?
O19 C37 1.29(2) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37' H37B 0.9300 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
O15 C25 1.26(3) . ?
N4 C25 1.40(3) . ?
N4 C26 1.43(2) . ?
N4 C27 1.47(2) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25' H25B 0.9300 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
O17 C31 1.15(2) . ?
N6 C31 1.33(2) . ?
N6 C32 1.409(19) . ?
N6 C33 1.47(2) . ?
C31 H31B 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31' H31A 0.9300 . ?
C32' H31B 0.9370 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?

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 Zn1 O10 117.3(3) . . ?
O2 Zn1 O4 125.2(3) . . ?
O10 Zn1 O4 110.2(3) . . ?
O2 Zn1 O1W 95.5(3) . . ?
O10 Zn1 O1W 102.0(3) . . ?
O4 Zn1 O1W 100.1(3) . . ?
O8 Zn3 O12 116.0(3) . . ?
O8 Zn3 O5 123.5(3) . . ?
O12 Zn3 O5 115.7(3) . . ?
O8 Zn3 O2W 96.4(3) . . ?
O12 Zn3 O2W 100.5(3) . . ?
O5 Zn3 O2W 95.2(3) . . ?
O11 Zn2 O3 95.2(3) . . ?
O11 Zn2 O6 85.7(3) . . ?
O3 Zn2 O6 178.7(3) . . ?
O11 Zn2 O1 93.6(3) . . ?
O3 Zn2 O1 87.8(3) . . ?
O6 Zn2 O1 91.2(3) . . ?
O11 Zn2 O7 85.7(3) . . ?
O3 Zn2 O7 92.3(3) . . ?
O6 Zn2 O7 88.7(3) . . ?
O1 Zn2 O7 179.4(3) . . ?
O11 Zn2 O9 176.8(3) . . ?
O3 Zn2 O9 86.5(3) . . ?
O6 Zn2 O9 92.7(3) . . ?
O1 Zn2 O9 89.1(3) . . ?
O7 Zn2 O9 91.5(3) . . ?
C1 O1 Zn2 146.2(6) . . ?
Zn1 O1W H1WA 109.3 . . ?
Zn1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
C1 O2 Zn1 127.8(6) . . ?
Zn3 O2W H2WA 109.3 . . ?
Zn3 O2W H2WB 108.7 . . ?
H2WA O2W H2WB 109.4 . . ?
C8 O3 Zn2 164.2(7) . . ?
C8 O4 Zn1 120.0(6) . . ?
C9 O5 Zn3 117.4(6) . . ?
C9 O6 Zn2 162.6(7) . . ?
C16 O7 Zn2 152.5(7) 2_643 . ?
C16 O8 Zn3 124.8(6) 2_643 . ?
C17 O9 Zn2 152.9(7) . . ?
C17 O10 Zn1 122.2(6) . . ?
C24 O11 Zn2 155.9(7) 4_565 . ?
C24 O12 Zn3 123.0(6) 4_565 . ?
O1 C1 O2 125.5(8) . . ?
O1 C1 C2 118.2(9) . . ?
O2 C1 C2 116.2(8) . . ?
C7 C2 C3 119.0(8) . . ?
C7 C2 C1 120.3(8) . . ?
C3 C2 C1 120.6(8) . . ?
N1 C3 C2 126.7(9) . . ?
N1 C3 C4 115.0(10) . . ?
C2 C3 C4 118.2(8) . . ?
N1 C3 H3A 7.2 . . ?
C2 C3 H3A 123.0 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 N1' 125.2(12) . . ?
C5 C4 C3 121.4(8) . . ?
N1' C4 C3 113.1(11) . . ?
C5 C4 H4A 121.8 . . ?
N1' C4 H4A 10.0 . . ?
C3 C4 H4A 116.7 . . ?
C4 C5 C6 119.6(8) . . ?
C4 C5 C8 121.9(8) . 2_753 ?
C6 C5 C8 118.5(8) . 2_753 ?
C7 C6 C5 118.6(9) . . ?
C7 C6 H6A 121.9 . . ?
C5 C6 H6A 119.4 . . ?
C2 C7 C6 123.2(9) . . ?
C2 C7 H7A 118.5 . . ?
C6 C7 H7A 118.3 . . ?
O3 C8 O4 122.5(8) . . ?
O3 C8 C5 118.7(9) . 2_743 ?
O4 C8 C5 118.9(8) . 2_743 ?
O6 C9 O5 124.4(8) . . ?
O6 C9 C10 118.2(9) . . ?
O5 C9 C10 117.3(8) . . ?
C11 C10 C15 119.1(8) . . ?
C11 C10 C9 122.2(9) . . ?
C15 C10 C9 118.6(8) . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 N2 129.1(11) . . ?
C12 C11 N2 110.9(11) . . ?
C10 C11 H11A 118.9 . . ?
C12 C11 H11A 121.1 . . ?
N2 C11 H11A 10.2 . . ?
N2' C12 C11 110.8(14) . . ?
N2' C12 C13 128.7(14) . . ?
C11 C12 C13 120.3(8) . . ?
N2' C12 H12A 13.3 . . ?
C11 C12 H12A 121.7 . . ?
C13 C12 H12A 117.9 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 C16 120.7(8) . . ?
C12 C13 C16 119.3(8) . . ?
C13 C14 C15 119.7(9) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C10 121.1(8) . . ?
C14 C15 H15A 119.5 . . ?
C10 C15 H15A 119.3 . . ?
O8 C16 O7 123.2(8) 2_653 2_653 ?
O8 C16 C13 117.9(8) 2_653 . ?
O7 C16 C13 118.9(9) 2_653 . ?
O10 C17 O9 124.1(8) . . ?
O10 C17 C18 117.3(8) . . ?
O9 C17 C18 118.7(8) . . ?
C19 C18 C23 119.7(8) . . ?
C19 C18 C17 121.8(8) . . ?
C23 C18 C17 118.4(8) . . ?
C18 C19 N3 126.4(10) . . ?
C18 C19 C20 119.0(8) . . ?
N3 C19 C20 114.5(10) . . ?
C18 C19 H19A 121.1 . . ?
N3 C19 H19A 5.7 . . ?
C20 C19 H19A 119.8 . . ?
N3' C20 C21 129.1(12) . . ?
N3' C20 C19 110.8(12) . . ?
C21 C20 C19 119.7(9) . . ?
N3' C20 H20A 10.3 . . ?
C21 C20 H20A 122.7 . . ?
C19 C20 H20A 117.6 . . ?
C20 C21 C22 120.8(8) . . ?
C20 C21 C24 119.5(8) . . ?
C22 C21 C24 119.7(8) . . ?
C23 C22 C21 119.0(9) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.7 . . ?
C22 C23 C18 121.7(9) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.2 . . ?
O12 C24 O11 123.1(8) 4_566 4_566 ?
O12 C24 C21 118.7(8) 4_566 . ?
O11 C24 C21 118.1(9) 4_566 . ?
C34 N7 C36 123.2(17) . . ?
C34 N7 C35 119.5(17) . . ?
C36 N7 C35 116.8(17) . . ?
O18 C34 N7 120.9(17) . . ?
O18 C34 H34A 119.1 . . ?
N7 C34 H34A 119.9 . . ?
N7 C35 H35A 113.1 . . ?
N7 C35 H35B 105.3 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.9 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 H36A 108.1 . . ?
N7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N7 C36 H36C 110.7 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 N5 C29 133(2) . . ?
C28 N5 C30 112(2) . . ?
C29 N5 C30 115(2) . . ?
O16 C28 N5 118(2) . . ?
O16 C28 H28A 120.8 . . ?
N5 C28 H28A 120.6 . . ?
N5 C29 H29A 106.6 . . ?
N5 C29 H29B 114.1 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 107.6 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 N1 H1A 120.3 . . ?
C3 N1 H1B 119.7 . . ?
H1A N1 H1B 120.0 . . ?
C3 N1 H3A 15.5 . . ?
H1A N1 H3A 111.7 . . ?
H1B N1 H3A 126.1 . . ?
C11 N2 H2A 118.4 . . ?
C11 N2 H2B 121.5 . . ?
H2A N2 H2B 120.0 . . ?
C11 N2 H11A 19.7 . . ?
H2A N2 H11A 98.9 . . ?
H2B N2 H11A 141.1 . . ?
C19 N3 H3B 117.3 . . ?
C19 N3 H3C 122.7 . . ?
H3B N3 H3C 120.0 . . ?
C19 N3 H19A 11.0 . . ?
H3B N3 H19A 106.9 . . ?
H3C N3 H19A 132.9 . . ?
C4 N1' H4A 20.4 . . ?
C4 N1' H1'A 119.9 . . ?
H4A N1' H1'A 110.7 . . ?
C4 N1' H1'B 120.0 . . ?
H4A N1' H1'B 124.3 . . ?
H1'A N1' H1'B 120.0 . . ?
C12 N2' H12A 27.8 . . ?
C12 N2' H2'A 121.4 . . ?
H12A N2' H2'A 98.5 . . ?
C12 N2' H2'B 118.6 . . ?
H12A N2' H2'B 138.1 . . ?
H2'A N2' H2'B 120.0 . . ?
C20 N3' H20A 23.6 . . ?
C20 N3' H3'A 119.6 . . ?
H20A N3' H3'A 132.2 . . ?
C20 N3' H3'B 120.3 . . ?
H20A N3' H3'B 102.9 . . ?
H3'A N3' H3'B 120.0 . . ?
C37 N8 C38 129(2) . . ?
C37 N8 C39 106(2) . . ?
C38 N8 C39 125(2) . . ?
O19 C37 N8 116(2) . . ?
O19 C37 H37A 121.8 . . ?
N8 C37 H37A 121.8 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C25 N4 C26 122(2) . . ?
C25 N4 C27 119(2) . . ?
C26 N4 C27 119(2) . . ?
O15 C25 N4 114(3) . . ?
O15 C25 H25A 123.2 . . ?
N4 C25 H25A 123.2 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C31 N6 C32 117.4(16) . . ?
C31 N6 C33 116.8(16) . . ?
C32 N6 C33 125.8(16) . . ?
O17 C31 N6 117(2) . . ?
O17 C31 H31B 123.3 . . ?
N6 C31 H31B 119.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H31B C32' H32D 30.4 . . ?
H31B C32' H32E 129.1 . . ?
H32D C32' H32E 109.5 . . ?
H31B C32' H32F 80.1 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.621
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.180

## Attachment 'cd.CIF'

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 666003'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Cd3(NH2DBC)4(Me2NH2)2(DMF)2(H2O)2.5
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 Cd3 N8 O20.50'
_chemical_formula_weight         1338.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   34.622(7)
_cell_length_b                   10.432(2)
_cell_length_c                   18.032(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.950(4)
_cell_angle_gamma                90.00
_cell_volume                     6394(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7694
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12248
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5639
_reflns_number_gt                4521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'

_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.

The disorder solvent molecules, amino groups and a NH2BDC group were used
restraint command to refined.
The DMF, water 1, amino groups and a NH2BDC group are respectively splited in
two part.
DFIX O9 to C21 and DFIX N4 C17 C18 command were used to restraint the band
lengths of DMF and the cation, respectively.
Flat O9 to C21 to keep these on a common plane.
Use EADP C14 C14', C15 C15', O7 O7', O8 O8', N3 N3' to keep each couple atoms
anisotropic displacement parameters, respectively.
EADP N4 C18 C17, EADP O1W O1W'or EADP N5 O9 C21 C20 C19 make cation, water or
DMF anisotropic displacement parameters, respectively.
Commands ISOR 0.005 O1 O2 O3 O4 O5 C13 C16, ISOR 0.005 C14 C15 C14' C15'
and ISOR 0.005 O7 O8 O7' O8' are refined isotropically, respectively.
EXYZ C20 C21' forces two atoms to possess the same coordinates.
;

_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^)+(0.0935P)^2^+1.3859P] 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_number_reflns         5639
_refine_ls_number_parameters     315
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.088
_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 0.148539(11) 0.32777(4) 0.46249(2) 0.04709(18) Uani 1 1 d . . .
Cd2 Cd 0.2500 0.2500 0.5000 0.04022(19) Uani 1 2 d S . .
O1 O 0.15555(16) 0.2059(6) 0.5638(3) 0.0848(15) Uani 1 1 d U A .
O2 O 0.21347(16) 0.1231(5) 0.5539(3) 0.0813(14) Uani 1 1 d U A .
O3 O 0.14966(18) -0.1920(5) 0.8692(3) 0.0876(16) Uani 1 1 d U . .
O4 O 0.2132(2) -0.2284(6) 0.8838(3) 0.0920(16) Uani 1 1 d U . .
O5 O 0.17244(14) 0.5208(4) 0.4182(3) 0.0758(13) Uani 1 1 d U . .
O6 O 0.20975(11) 0.4273(3) 0.5161(3) 0.0552(10) Uani 1 1 d . . .
C1 C 0.18393(18) 0.0541(6) 0.6552(4) 0.0588(16) Uani 1 1 d . A .
C2 C 0.1524(2) 0.0592(8) 0.6922(4) 0.075(2) Uani 1 1 d D . .
C3 C 0.1532(2) -0.0159(8) 0.7556(4) 0.081(2) Uani 1 1 d . A .
H3A H 0.1313 -0.0126 0.7810 0.097 Uiso 1 1 d R . .
C4 C 0.18326(19) -0.0966(7) 0.7826(4) 0.0619(16) Uani 1 1 d . . .
C5 C 0.2155(2) -0.0991(7) 0.7456(4) 0.0726(19) Uani 1 1 d D A .
C6 C 0.21488(19) -0.0259(7) 0.6824(4) 0.0709(19) Uani 1 1 d . . .
H6A H 0.2365 -0.0314 0.6561 0.085 Uiso 1 1 d R A .
C7 C 0.1840(2) 0.1336(6) 0.5859(4) 0.0617(17) Uani 1 1 d . . .
C8 C 0.1824(2) -0.1765(7) 0.8510(4) 0.0676(18) Uani 1 1 d . A .
C9 C 0.22701(18) 0.6396(6) 0.4830(4) 0.0611(17) Uani 1 1 d . . .
C10 C 0.22117(19) 0.7448(6) 0.4342(4) 0.0628(17) Uani 1 1 d D . .
H10A H 0.2017 0.7410 0.3886 0.075 Uiso 0.50 1 d PR . .
C11 C 0.25681(19) 0.6475(6) 0.5491(4) 0.0602(16) Uani 1 1 d . . .
H11A H 0.2611 0.5755 0.5828 0.072 Uiso 1 1 d R . .
C12 C 0.20192(18) 0.5212(6) 0.4709(4) 0.0560(15) Uani 1 1 d . . .
C13 C 0.0368(2) 0.4619(8) 0.4898(5) 0.082(2) Uani 1 1 d U . .
C16 C 0.0783(2) 0.4180(8) 0.4828(5) 0.080(2) Uani 1 1 d U . .
N1 N 0.1207(7) 0.149(2) 0.6697(19) 0.164(13) Uiso 0.379(18) 1 d PD A 1
H1A H 0.1145 0.2108 0.6236 0.197 Uiso 0.379(18) 1 d PR A 1
H1B H 0.0963 0.1672 0.6922 0.197 Uiso 0.379(18) 1 d PR A 1
H5A H 0.2369 -0.1585 0.7640 0.197 Uiso 0.379(18) 1 d PR A 1
N1' N 0.2467(4) -0.1881(12) 0.7632(9) 0.116(6) Uiso 0.621(18) 1 d PD A 2
H1'A H 0.2475 -0.2439 0.8015 0.140 Uiso 0.621(18) 1 d PR A 2
H1'B H 0.2665 -0.1860 0.7373 0.140 Uiso 0.621(18) 1 d PR A 2
H2C H 0.1307 0.1153 0.6761 0.140 Uiso 0.621(18) 1 d PR A 2
C14 C 0.0036(5) 0.3894(18) 0.4594(10) 0.073(3) Uani 0.513(14) 1 d PDU . 3
H14A H 0.0063 0.3115 0.4325 0.088 Uiso 0.513(14) 1 d PR . 3
C15 C 0.0333(5) 0.5729(18) 0.5287(11) 0.081(3) Uani 0.513(14) 1 d PU . 3
H15A H 0.0562 0.6227 0.5493 0.097 Uiso 0.513(14) 1 d PR . 3
O7 O 0.0806(4) 0.3254(13) 0.4399(8) 0.072(2) Uani 0.513(14) 1 d PU . 3
O8 O 0.1074(4) 0.4781(13) 0.5159(8) 0.072(2) Uani 0.513(14) 1 d PU . 3
N3 N 0.0006(13) 0.284(3) 0.404(2) 0.141(10) Uiso 0.25 1 d PD B 3
H3B H -0.0221 0.2537 0.3838 0.170 Uiso 0.25 1 d PR B 3
H3C H 0.0215 0.2521 0.3920 0.170 Uiso 0.25 1 d PR B 3
C14' C 0.0048(5) 0.4369(18) 0.4312(11) 0.073(3) Uani 0.487(14) 1 d PDU . 4
H14B H 0.0078 0.3932 0.3858 0.088 Uiso 0.487(14) 1 d PR . 4
C15' C 0.0313(6) 0.5276(19) 0.5538(12) 0.081(3) Uani 0.487(14) 1 d PU . 4
H15B H 0.0541 0.5479 0.5911 0.097 Uiso 0.487(14) 1 d PR . 4
O7' O 0.0822(4) 0.3671(14) 0.4194(8) 0.072(2) Uani 0.487(14) 1 d PU . 4
O8' O 0.1064(4) 0.4391(14) 0.5371(8) 0.072(2) Uani 0.487(14) 1 d PU . 4
N3' N 0.0015(13) 0.349(3) 0.3665(19) 0.141(10) Uiso 0.25 1 d PD C 4
H3'A H -0.0213 0.3249 0.3427 0.170 Uiso 0.25 1 d PR C 4
H3'B H 0.0223 0.3208 0.3525 0.170 Uiso 0.25 1 d PR C 4
N4 N 0.1401(8) 0.544(2) 0.6844(16) 0.373(10) Uiso 1 1 d D . .
H4A H 0.1286 0.5264 0.6364 0.448 Uiso 1 1 d R . .
H4B H 0.1263 0.6086 0.6999 0.448 Uiso 1 1 d R . .
C18 C 0.1811(8) 0.569(3) 0.6862(18) 0.373(10) Uiso 1 1 d D . .
H18A H 0.1788 0.6427 0.6537 0.448 Uiso 1 1 d R . .
H18B H 0.1938 0.5933 0.7363 0.448 Uiso 1 1 d R . .
H18C H 0.1963 0.5042 0.6673 0.448 Uiso 1 1 d R . .
C17 C 0.1298(8) 0.435(3) 0.7250(18) 0.373(10) Uiso 1 1 d D . .
H17A H 0.1022 0.4164 0.7191 0.448 Uiso 1 1 d R . .
H17B H 0.1430 0.3622 0.7083 0.448 Uiso 1 1 d R . .
H17C H 0.1405 0.4513 0.7772 0.448 Uiso 1 1 d R . .
N5 N 0.1046(8) 0.892(3) 0.5048(18) 0.437(12) Uiso 0.437(14) 1 d PD D 5
O9 O 0.0660(13) 0.874(5) 0.595(2) 0.437(12) Uiso 0.437(14) 1 d PD D 5
C19 C 0.0727(9) 0.925(4) 0.536(2) 0.437(12) Uiso 0.437(14) 1 d PD D 5
H19B H 0.0556 0.9880 0.5127 0.524 Uiso 0.437(14) 1 calc PR D 5
C20 C 0.1328(10) 0.794(3) 0.5386(17) 0.437(12) Uiso 0.437(14) 1 d PD D 5
H20D H 0.1241 0.7565 0.5812 0.524 Uiso 0.437(14) 1 calc PR D 5
H20E H 0.1581 0.8325 0.5548 0.524 Uiso 0.437(14) 1 calc PR D 5
H20F H 0.1345 0.7285 0.5019 0.524 Uiso 0.437(14) 1 calc PR D 5
C21 C 0.1123(9) 0.952(3) 0.4358(17) 0.437(12) Uiso 0.437(14) 1 d PD D 5
H21D H 0.0909 1.0083 0.4156 0.524 Uiso 0.437(14) 1 calc PR D 5
H21E H 0.1148 0.8872 0.3993 0.524 Uiso 0.437(14) 1 calc PR D 5
H21F H 0.1363 1.0007 0.4473 0.524 Uiso 0.437(14) 1 calc PR D 5
N5' N 0.1166(6) 0.821(3) 0.4600(18) 0.437(12) Uiso 0.563(14) 1 d PD D 6
O9' O 0.0917(12) 0.752(4) 0.342(2) 0.437(12) Uiso 0.563(14) 1 d PD D 6
C19' C 0.1054(10) 0.722(3) 0.409(2) 0.437(12) Uiso 0.563(14) 1 d PD D 6
H19A H 0.1080 0.6363 0.4241 0.524 Uiso 0.563(14) 1 calc PR D 6
C20' C 0.1123(9) 0.952(3) 0.4358(17) 0.437(12) Uiso 0.563(14) 1 d PD D 6
H20A H 0.1041 0.9553 0.3819 0.524 Uiso 0.563(14) 1 calc PR D 6
H20B H 0.1371 0.9955 0.4500 0.524 Uiso 0.563(14) 1 calc PR D 6
H20C H 0.0930 0.9934 0.4593 0.524 Uiso 0.563(14) 1 calc PR D 6
C21' C 0.1328(10) 0.794(3) 0.5386(17) 0.437(12) Uiso 0.563(14) 1 d PD D 6
H21A H 0.1415 0.7065 0.5438 0.524 Uiso 0.563(14) 1 calc PR D 6
H21B H 0.1129 0.8077 0.5684 0.524 Uiso 0.563(14) 1 calc PR D 6
H21C H 0.1546 0.8500 0.5558 0.524 Uiso 0.563(14) 1 calc PR D 6
N2 N 0.1941(4) 0.7400(12) 0.3634(7) 0.092(4) Uani 0.50 1 d PD E 7
H2A H 0.1803 0.6679 0.3498 0.111 Uiso 0.50 1 d PR E 7
H2B H 0.1908 0.8087 0.3326 0.111 Uiso 0.50 1 d PR E 7
O1W O 0.0945(16) 0.706(4) 0.732(3) 0.381(16) Uiso 0.50 1 d P F 8
H1WB H 0.1002 0.6900 0.7794 0.457 Uiso 0.50 1 d PR F 8
H1WA H 0.0708 0.7305 0.7279 0.457 Uiso 0.50 1 d PR F 8
O1W' O 0.0534(13) 0.768(4) 0.784(2) 0.381(16) Uiso 0.50 1 d P G 9
H1WC H 0.0532 0.7837 0.8303 0.457 Uiso 0.50 1 d PR G 9
H1WD H 0.0313 0.7920 0.7588 0.457 Uiso 0.50 1 d PR G 9
O2W O 0.0000 0.579(6) 0.2500 0.41(3) Uiso 0.50 2 d SP . .
H2WA H -0.0112 0.6510 0.2404 0.493 Uiso 0.25 1 d PR . .
H2WB H 0.0214 0.5779 0.2333 0.493 Uiso 0.25 1 d PR . .

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 0.0375(2) 0.0527(3) 0.0538(3) -0.0010(2) 0.01560(18) 0.00775(17)
Cd2 0.0346(3) 0.0431(3) 0.0461(3) 0.0038(2) 0.0155(2) 0.0040(2)
O1 0.076(3) 0.099(3) 0.083(3) 0.029(3) 0.025(2) 0.005(3)
O2 0.091(3) 0.074(3) 0.091(3) 0.019(2) 0.051(3) -0.003(2)
O3 0.097(3) 0.093(3) 0.077(3) 0.025(3) 0.027(3) -0.011(3)
O4 0.105(3) 0.099(3) 0.068(3) 0.013(3) 0.005(3) -0.002(3)
O5 0.070(3) 0.061(2) 0.093(3) 0.009(2) 0.008(2) -0.001(2)
O6 0.059(2) 0.039(2) 0.074(3) 0.005(2) 0.029(2) 0.0090(18)
C1 0.059(4) 0.062(4) 0.061(4) 0.004(3) 0.025(3) -0.013(3)
C2 0.058(4) 0.096(5) 0.077(5) 0.028(4) 0.025(3) 0.010(4)
C3 0.080(5) 0.095(5) 0.081(5) 0.026(5) 0.046(4) 0.010(4)
C4 0.061(4) 0.072(4) 0.053(4) 0.005(3) 0.010(3) -0.010(3)
C5 0.062(4) 0.077(5) 0.078(5) 0.019(4) 0.012(3) 0.003(4)
C6 0.050(4) 0.081(5) 0.085(5) 0.019(4) 0.021(3) 0.000(3)
C7 0.066(4) 0.060(4) 0.064(4) 0.012(3) 0.027(3) -0.011(3)
C8 0.078(5) 0.070(5) 0.055(4) 0.009(3) 0.013(4) -0.012(4)
C9 0.055(4) 0.046(3) 0.085(5) 0.012(3) 0.021(3) 0.011(3)
C10 0.057(4) 0.054(4) 0.078(5) 0.015(4) 0.014(3) 0.005(3)
C11 0.069(4) 0.048(4) 0.064(4) 0.011(3) 0.015(3) 0.007(3)
C12 0.057(4) 0.045(3) 0.070(4) -0.001(3) 0.023(3) 0.005(3)
C13 0.061(3) 0.089(4) 0.098(4) -0.007(3) 0.019(3) 0.014(3)
C16 0.066(3) 0.084(4) 0.091(4) -0.007(3) 0.017(3) 0.010(3)
C14 0.067(4) 0.076(4) 0.078(5) -0.002(3) 0.017(3) 0.009(3)
C15 0.073(4) 0.084(5) 0.086(5) 0.002(3) 0.018(3) 0.007(3)
O7 0.062(3) 0.077(4) 0.081(4) 0.004(3) 0.020(3) 0.011(3)
O8 0.061(3) 0.079(4) 0.079(4) 0.003(3) 0.019(3) 0.010(3)
C14' 0.067(4) 0.076(4) 0.078(5) -0.002(3) 0.017(3) 0.009(3)
C15' 0.073(4) 0.084(5) 0.086(5) 0.002(3) 0.018(3) 0.007(3)
O7' 0.062(3) 0.077(4) 0.081(4) 0.004(3) 0.020(3) 0.011(3)
O8' 0.061(3) 0.079(4) 0.079(4) 0.003(3) 0.019(3) 0.010(3)
N2 0.079(9) 0.070(8) 0.117(12) 0.030(8) -0.009(8) -0.013(6)

_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 O1 2.201(5) . ?
Cd1 O3 2.205(5) 6 ?
Cd1 O7 2.309(13) . ?
Cd1 O7' 2.317(14) . ?
Cd1 O5 2.372(5) . ?
Cd1 O6 2.393(4) . ?
Cd1 O8 2.436(13) . ?
Cd1 O8' 2.457(14) . ?
Cd1 C16 2.697(7) . ?
Cd1 C12 2.721(6) . ?
Cd2 O2 2.182(4) 7_556 ?
Cd2 O2 2.182(4) . ?
Cd2 O4 2.248(6) 4_556 ?
Cd2 O4 2.248(6) 6 ?
Cd2 O6 2.367(4) . ?
Cd2 O6 2.367(4) 7_556 ?
O1 C7 1.245(8) . ?
O2 C7 1.268(7) . ?
O3 C8 1.248(9) . ?
O3 Cd1 2.205(5) 6_556 ?
O4 C8 1.242(9) . ?
O4 Cd2 2.248(6) 4_546 ?
O5 C12 1.255(8) . ?
O6 C12 1.271(7) . ?
C1 C6 1.374(9) . ?
C1 C2 1.385(8) . ?
C1 C7 1.501(9) . ?
C2 C3 1.381(10) . ?
C2 N1 1.441(18) . ?
C2 H2C 0.9535 . ?
C3 C4 1.354(10) . ?
C3 H3A 0.9602 . ?
C4 C5 1.404(9) . ?
C4 C8 1.494(9) . ?
C5 C6 1.369(9) . ?
C5 N1' 1.415(12) . ?
C5 H5A 0.9748 . ?
C6 H6A 0.9601 . ?
C9 C10 1.398(9) . ?
C9 C11 1.423(10) . ?
C9 C12 1.502(9) . ?
C10 C11 1.359(9) 7_566 ?
C10 N2 1.434(12) . ?
C10 H10A 0.9597 . ?
C11 C10 1.359(9) 7_566 ?
C11 H11A 0.9600 . ?
C13 C15 1.371(19) . ?
C13 C15' 1.39(2) . ?
C13 C14 1.398(18) . ?
C13 C14' 1.404(19) . ?
C13 C16 1.535(10) . ?
C16 O8 1.240(15) . ?
C16 O7 1.250(14) . ?
C16 O8' 1.261(16) . ?
C16 O7' 1.290(16) . ?
N1 H1A 1.0410 . ?
N1 H1B 1.0225 . ?
N1 H2C 0.4905 . ?
N1' H5A 0.4609 . ?
N1' H1'A 0.9000 . ?
N1' H1'B 0.9004 . ?
C14 C15 1.39(2) 5_566 ?
C14 N3 1.478(19) . ?
C14 H14A 0.9599 . ?
C14 H14B 1.3613 . ?
C15 C14 1.39(2) 5_566 ?
C15 H15A 0.9599 . ?
C15 H15B 1.2424 . ?
N3 H14A 0.5908 . ?
N3 H3B 0.8600 . ?
N3 H3C 0.8600 . ?
N3 H14B 1.2267 . ?
N3 H3'A 1.2892 . ?
N3 H3'B 1.3584 . ?
C14' C15' 1.38(2) 5_566 ?
C14' N3' 1.474(19) . ?
C14' H14A 1.3091 . ?
C14' H14B 0.9598 . ?
C15' C14' 1.38(2) 5_566 ?
C15' H15A 1.3265 . ?
C15' H15B 0.9599 . ?
N3' H14A 1.2316 . ?
N3' H3B 1.3570 . ?
N3' H3C 1.2582 . ?
N3' H14B 0.5968 . ?
N3' H3'A 0.8600 . ?
N3' H3'B 0.8600 . ?
N4 C17 1.436(18) . ?
N4 C18 1.436(17) . ?
N4 H4A 0.9003 . ?
N4 H4B 0.9001 . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9605 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
N5 C19 1.378(17) . ?
N5 C20 1.461(18) . ?
N5 C21 1.463(17) . ?
O9 C19 1.24(2) . ?
C19 H19B 0.9300 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
N5' C19' 1.386(17) . ?
O9' C19' 1.25(2) . ?
C19' H19A 0.9300 . ?
N2 H10A 0.4807 . ?
N2 H2A 0.8997 . ?
N2 H2B 0.9001 . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8501 . ?
O1W' H1WA 1.3321 . ?
O1W' H1WC 0.8500 . ?
O1W' H1WD 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?

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
O1 Cd1 O3 104.3(2) . 6 ?
O1 Cd1 O7 95.1(4) . . ?
O3 Cd1 O7 91.3(4) 6 . ?
O1 Cd1 O7' 109.1(4) . . ?
O3 Cd1 O7' 91.0(4) 6 . ?
O7 Cd1 O7' 14.4(4) . . ?
O1 Cd1 O5 141.2(2) . . ?
O3 Cd1 O5 103.3(2) 6 . ?
O7 Cd1 O5 111.0(4) . . ?
O7' Cd1 O5 97.1(4) . . ?
O1 Cd1 O6 88.03(18) . . ?
O3 Cd1 O6 116.39(18) 6 . ?
O7 Cd1 O6 150.5(3) . . ?
O7' Cd1 O6 143.5(4) . . ?
O5 Cd1 O6 55.16(16) . . ?
O1 Cd1 O8 91.4(4) . . ?
O3 Cd1 O8 144.2(4) 6 . ?
O7 Cd1 O8 54.9(5) . . ?
O7' Cd1 O8 53.3(5) . . ?
O5 Cd1 O8 81.6(4) . . ?
O6 Cd1 O8 95.7(3) . . ?
O1 Cd1 O8' 78.6(4) . . ?
O3 Cd1 O8' 145.1(4) 6 . ?
O7 Cd1 O8' 53.9(5) . . ?
O7' Cd1 O8' 56.3(5) . . ?
O5 Cd1 O8' 93.7(4) . . ?
O6 Cd1 O8' 98.4(3) . . ?
O8 Cd1 O8' 13.2(4) . . ?
O1 Cd1 C16 92.8(2) . . ?
O3 Cd1 C16 118.3(2) 6 . ?
O7 Cd1 C16 27.6(4) . . ?
O7' Cd1 C16 28.6(4) . . ?
O5 Cd1 C16 97.5(2) . . ?
O6 Cd1 C16 123.1(2) . . ?
O8 Cd1 C16 27.4(4) . . ?
O8' Cd1 C16 27.8(4) . . ?
O1 Cd1 C12 114.6(2) . . ?
O3 Cd1 C12 114.1(2) 6 . ?
O7 Cd1 C12 132.5(4) . . ?
O7' Cd1 C12 120.4(4) . . ?
O5 Cd1 C12 27.44(18) . . ?
O6 Cd1 C12 27.83(17) . . ?
O8 Cd1 C12 86.7(4) . . ?
O8' Cd1 C12 95.0(4) . . ?
C16 Cd1 C12 110.7(2) . . ?
O2 Cd2 O2 180.0(2) 7_556 . ?
O2 Cd2 O4 94.6(2) 7_556 4_556 ?
O2 Cd2 O4 85.4(2) . 4_556 ?
O2 Cd2 O4 85.4(2) 7_556 6 ?
O2 Cd2 O4 94.6(2) . 6 ?
O4 Cd2 O4 180.0(3) 4_556 6 ?
O2 Cd2 O6 89.14(16) 7_556 . ?
O2 Cd2 O6 90.86(16) . . ?
O4 Cd2 O6 92.86(19) 4_556 . ?
O4 Cd2 O6 87.14(19) 6 . ?
O2 Cd2 O6 90.86(16) 7_556 7_556 ?
O2 Cd2 O6 89.14(16) . 7_556 ?
O4 Cd2 O6 87.14(19) 4_556 7_556 ?
O4 Cd2 O6 92.86(19) 6 7_556 ?
O6 Cd2 O6 180.0(2) . 7_556 ?
C7 O1 Cd1 124.8(4) . . ?
C7 O2 Cd2 137.2(5) . . ?
C8 O3 Cd1 115.6(5) . 6_556 ?
C8 O4 Cd2 140.5(5) . 4_546 ?
C12 O5 Cd1 92.0(4) . . ?
C12 O6 Cd2 125.6(4) . . ?
C12 O6 Cd1 90.6(4) . . ?
Cd2 O6 Cd1 96.20(14) . . ?
C6 C1 C2 119.0(6) . . ?
C6 C1 C7 120.5(6) . . ?
C2 C1 C7 120.5(6) . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 N1 119.8(14) . . ?
C1 C2 N1 121.2(14) . . ?
C3 C2 H2C 119.5 . . ?
C1 C2 H2C 121.7 . . ?
N1 C2 H2C 2.8 . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 117.7(6) . . ?
C3 C4 C8 120.6(6) . . ?
C5 C4 C8 121.7(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 N1' 116.3(8) . . ?
C4 C5 N1' 123.2(8) . . ?
C6 C5 H5A 121.8 . . ?
C4 C5 H5A 118.2 . . ?
N1' C5 H5A 6.7 . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.1 . . ?
O1 C7 O2 124.3(6) . . ?
O1 C7 C1 118.3(6) . . ?
O2 C7 C1 117.4(6) . . ?
O4 C8 O3 124.0(7) . . ?
O4 C8 C4 119.0(7) . . ?
O3 C8 C4 116.8(7) . . ?
C10 C9 C11 118.5(6) . . ?
C10 C9 C12 122.9(7) . . ?
C11 C9 C12 118.5(6) . . ?
C11 C10 C9 120.1(7) 7_566 . ?
C11 C10 N2 118.1(7) 7_566 . ?
C9 C10 N2 121.7(8) . . ?
C11 C10 H10A 119.9 7_566 . ?
C9 C10 H10A 120.0 . . ?
N2 C10 H10A 3.7 . . ?
C10 C11 C9 121.4(6) 7_566 . ?
C10 C11 H11A 119.6 7_566 . ?
C9 C11 H11A 119.0 . . ?
O5 C12 O6 121.8(6) . . ?
O5 C12 C9 118.6(6) . . ?
O6 C12 C9 119.5(6) . . ?
O5 C12 Cd1 60.6(3) . . ?
O6 C12 Cd1 61.6(3) . . ?
C9 C12 Cd1 170.3(4) . . ?
C15 C13 C15' 28.0(9) . . ?
C15 C13 C14 120.8(11) . . ?
C15' C13 C14 111.1(11) . . ?
C15 C13 C14' 114.1(12) . . ?
C15' C13 C14' 120.2(12) . . ?
C14 C13 C14' 29.6(8) . . ?
C15 C13 C16 117.9(10) . . ?
C15' C13 C16 119.7(11) . . ?
C14 C13 C16 121.2(9) . . ?
C14' C13 C16 120.1(10) . . ?
O8 C16 O7 123.1(11) . . ?
O8 C16 O8' 26.1(8) . . ?
O7 C16 O8' 119.0(11) . . ?
O8 C16 O7' 115.0(10) . . ?
O7 C16 O7' 26.3(8) . . ?
O8' C16 O7' 124.4(11) . . ?
O8 C16 C13 119.8(9) . . ?
O7 C16 C13 116.9(9) . . ?
O8' C16 C13 118.6(10) . . ?
O7' C16 C13 116.9(9) . . ?
O8 C16 Cd1 64.5(7) . . ?
O7 C16 Cd1 58.7(7) . . ?
O8' C16 Cd1 65.5(7) . . ?
O7' C16 Cd1 59.2(7) . . ?
C13 C16 Cd1 175.6(6) . . ?
C2 N1 H1A 131.0 . . ?
C2 N1 H1B 130.7 . . ?
H1A N1 H1B 98.1 . . ?
C2 N1 H2C 5.4 . . ?
H1A N1 H2C 131.2 . . ?
H1B N1 H2C 129.6 . . ?
C5 N1' H5A 14.4 . . ?
C5 N1' H1'A 120.5 . . ?
H5A N1' H1'A 109.0 . . ?
C5 N1' H1'B 119.5 . . ?
H5A N1' H1'B 129.6 . . ?
H1'A N1' H1'B 120.0 . . ?
C15 C14 C13 119.8(14) 5_566 . ?
C15 C14 N3 111(2) 5_566 . ?
C13 C14 N3 128(2) . . ?
C15 C14 H14A 119.8 5_566 . ?
C13 C14 H14A 120.3 . . ?
N3 C14 H14A 13.7 . . ?
C15 C14 H14B 114.3 5_566 . ?
C13 C14 H14B 97.8 . . ?
N3 C14 H14B 51.0 . . ?
H14A C14 H14B 59.6 . . ?
C13 C15 C14 119.3(16) . 5_566 ?
C13 C15 H15A 120.6 . . ?
C14 C15 H15A 120.1 5_566 . ?
C13 C15 H15B 101.2 . . ?
C14 C15 H15B 108.1 5_566 . ?
H15A C15 H15B 58.1 . . ?
C16 O7 Cd1 93.8(8) . . ?
C16 O8 Cd1 88.1(8) . . ?
C14 N3 H14A 22.6 . . ?
C14 N3 H3B 120.0 . . ?
H14A N3 H3B 132.7 . . ?
C14 N3 H3C 120.0 . . ?
H14A N3 H3C 104.2 . . ?
H3B N3 H3C 120.0 . . ?
C14 N3 H14B 59.6 . . ?
H14A N3 H14B 73.9 . . ?
H3B N3 H14B 116.2 . . ?
H3C N3 H14B 93.8 . . ?
C14 N3 H3'A 106.6 . . ?
H14A N3 H3'A 128.9 . . ?
H3B N3 H3'A 54.3 . . ?
H3C N3 H3'A 107.3 . . ?
H14B N3 H3'A 65.0 . . ?
C14 N3 H3'B 105.7 . . ?
H14A N3 H3'B 108.3 . . ?
H3B N3 H3'B 113.3 . . ?
H3C N3 H3'B 48.2 . . ?
H14B N3 H3'B 52.1 . . ?
H3'A N3 H3'B 68.4 . . ?
C15' C14' C13 114.7(15) 5_566 . ?
C15' C14' N3' 113(2) 5_566 . ?
C13 C14' N3' 130(2) . . ?
C15' C14' H14A 107.5 5_566 . ?
C13 C14' H14A 98.5 . . ?
N3' C14' H14A 52.1 . . ?
C15' C14' H14B 123.0 5_566 . ?
C13 C14' H14B 122.1 . . ?
N3' C14' H14B 14.6 . . ?
H14A C14' H14B 61.9 . . ?
C14' C15' C13 124.8(17) 5_566 . ?
C14' C15' H15A 115.8 5_566 . ?
C13 C15' H15A 97.1 . . ?
C14' C15' H15B 117.3 5_566 . ?
C13 C15' H15B 117.9 . . ?
H15A C15' H15B 54.5 . . ?
C16 O7' Cd1 92.3(8) . . ?
C16 O8' Cd1 86.7(8) . . ?
C14' N3' H14A 57.0 . . ?
C14' N3' H3B 103.5 . . ?
H14A N3' H3B 61.8 . . ?
C14' N3' H3C 104.9 . . ?
H14A N3' H3C 55.4 . . ?
H3B N3' H3C 69.3 . . ?
C14' N3' H14B 24.0 . . ?
H14A N3' H14B 73.3 . . ?
H3B N3' H14B 127.1 . . ?
H3C N3' H14B 107.2 . . ?
C14' N3' H3'A 120.0 . . ?
H14A N3' H3'A 109.6 . . ?
H3B N3' H3'A 50.9 . . ?
H3C N3' H3'A 110.0 . . ?
H14B N3' H3'A 135.6 . . ?
C14' N3' H3'B 120.0 . . ?
H14A N3' H3'B 102.0 . . ?
H3B N3' H3'B 113.4 . . ?
H3C N3' H3'B 53.2 . . ?
H14B N3' H3'B 101.5 . . ?
H3'A N3' H3'B 120.0 . . ?
C17 N4 C18 118(2) . . ?
C17 N4 H4A 102.8 . . ?
C18 N4 H4A 108.2 . . ?
C17 N4 H4B 103.9 . . ?
C18 N4 H4B 115.9 . . ?
H4A N4 H4B 106.7 . . ?
N4 C18 H18A 99.7 . . ?
N4 C18 H18B 110.1 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 118.1 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C17 H17A 116.0 . . ?
N4 C17 H17B 106.7 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 105.6 . . ?
H17A C17 H17C 109.4 . . ?
H17B C17 H17C 109.5 . . ?
C19 N5 C20 121.8(16) . . ?
C19 N5 C21 122.0(18) . . ?
C20 N5 C21 116.2(15) . . ?
O9 C19 N5 122(3) . . ?
O9 C19 H19B 118.8 . . ?
N5 C19 H19B 118.8 . . ?
N5 C20 H20D 109.5 . . ?
N5 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
N5 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N5 C21 H21D 109.5 . . ?
N5 C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
N5 C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
O9' C19' N5' 117(2) . . ?
O9' C19' H19A 121.3 . . ?
N5' C19' H19A 121.3 . . ?
C10 N2 H10A 7.5 . . ?
C10 N2 H2A 119.7 . . ?
H10A N2 H2A 116.3 . . ?
C10 N2 H2B 120.3 . . ?
H10A N2 H2B 123.2 . . ?
H2A N2 H2B 120.0 . . ?
H1WB O1W H1WA 100.9 . . ?
H1WA O1W' H1WC 152.9 . . ?
H1WA O1W' H1WD 99.7 . . ?
H1WC O1W' H1WD 107.3 . . ?
H2WA O2W H2WB 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.120