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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Shantang Yue'
_publ_contact_author_email       YUESHT@SCNU.EDU.CN

_publ_section_title              
;
Novel three-dimensional Ln-Ag 4d-4f heteropentametallic
helix-based microporous metal-organic frameworks with unprecedented (3,4,5,6)
-connected topology constructed from isonicotinate ligand
;
loop_
_publ_author_name
'Shantang Yue.'
'Jing-Wei Dai.'
'Zhao-Yang Li.'
'Ying-Liang Liu.'

# Attachment 'CIF.txt'

data_1
_database_code_depnum_ccdc_archive 'CCDC 726056'
#TrackingRef 'CIF.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C74 H62 Ag6 La4 N12 O35, 4(N O3), 2(H O0.50), 2(H2 O)'
_chemical_formula_sum            'C74 H68 Ag6 La4 N16 O50'
_chemical_formula_weight         3184.31

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc '

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                   17.1160(8)
_cell_length_b                   33.9351(16)
_cell_length_c                   8.3694(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9240(10)
_cell_angle_gamma                90.00
_cell_volume                     4835.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5276
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3068.0
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26645
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9481
_reflns_number_gt                7205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.3702P] 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         9481
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Ag1 Ag 0.97047(2) 0.701298(16) -0.34117(6) 0.05681(15) Uani 1 1 d . . .
Ag2 Ag 1.01276(3) 0.540187(19) 0.11131(7) 0.07123(18) Uani 1 1 d . . .
Ag3 Ag 0.99736(3) 0.634693(19) 0.38715(7) 0.07398(19) Uani 1 1 d . . .
C1 C 1.3434(3) 0.72157(15) -0.2854(6) 0.0266(11) Uani 1 1 d . . .
C2 C 1.2571(3) 0.71191(14) -0.3141(6) 0.0256(11) Uani 1 1 d . . .
C3 C 1.2082(3) 0.73228(18) -0.4264(7) 0.0434(15) Uani 1 1 d . . .
H3 H 1.2287 0.7509 -0.4922 0.052 Uiso 1 1 calc R . .
C4 C 1.1294(3) 0.72492(19) -0.4402(7) 0.0502(16) Uani 1 1 d . . .
H4 H 1.0975 0.7390 -0.5168 0.060 Uiso 1 1 calc R . .
C5 C 1.1434(3) 0.67824(17) -0.2469(7) 0.0438(15) Uani 1 1 d . . .
H5 H 1.1215 0.6592 -0.1852 0.053 Uiso 1 1 calc R . .
C6 C 1.2231(3) 0.68355(16) -0.2260(6) 0.0372(13) Uani 1 1 d . . .
H6 H 1.2540 0.6681 -0.1527 0.045 Uiso 1 1 calc R . .
C7 C 0.7976(3) 0.72556(19) -0.4192(7) 0.0468(15) Uani 1 1 d . . .
H7 H 0.8179 0.7401 -0.4996 0.056 Uiso 1 1 calc R . .
C8 C 0.8131(3) 0.67899(17) -0.2216(7) 0.0442(15) Uani 1 1 d . . .
H8 H 0.8447 0.6606 -0.1633 0.053 Uiso 1 1 calc R . .
C9 C 0.7366(3) 0.68306(16) -0.1884(6) 0.0372(13) Uani 1 1 d . . .
H9 H 0.7175 0.6679 -0.1084 0.045 Uiso 1 1 calc R . .
C10 C 0.6885(3) 0.70975(15) -0.2744(6) 0.0295(12) Uani 1 1 d . . .
C11 C 0.7201(3) 0.73113(17) -0.3930(6) 0.0399(14) Uani 1 1 d . . .
H11 H 0.6892 0.7492 -0.4547 0.048 Uiso 1 1 calc R . .
C12 C 0.6059(3) 0.71802(15) -0.2359(6) 0.0273(11) Uani 1 1 d . . .
C13 C 0.3626(3) 0.63195(15) 0.2490(6) 0.0276(11) Uani 1 1 d . . .
C14 C 0.2800(3) 0.63356(14) 0.2943(6) 0.0270(11) Uani 1 1 d . . .
C15 C 0.2281(3) 0.6600(2) 0.2229(8) 0.068(2) Uani 1 1 d . . .
H15 H 0.2445 0.6786 0.1515 0.082 Uiso 1 1 calc R . .
C16 C 0.1508(4) 0.6593(2) 0.2566(9) 0.082(3) Uani 1 1 d . . .
H16 H 0.1161 0.6774 0.2048 0.099 Uiso 1 1 calc R . .
C17 C 0.1749(3) 0.61053(18) 0.4355(7) 0.0475(15) Uani 1 1 d . . .
H17 H 0.1581 0.5938 0.5130 0.057 Uiso 1 1 calc R . .
C18 C 0.2530(3) 0.60928(17) 0.4064(7) 0.0426(14) Uani 1 1 d . . .
H18 H 0.2873 0.5918 0.4634 0.051 Uiso 1 1 calc R . .
C19 C 0.6168(3) 0.64591(15) 0.3221(6) 0.0289(11) Uani 1 1 d . . .
C20 C 0.7050(3) 0.64269(15) 0.3402(6) 0.0291(11) Uani 1 1 d . . .
C21 C 0.7496(3) 0.66649(19) 0.2514(7) 0.0537(17) Uani 1 1 d . . .
H21 H 0.7253 0.6850 0.1807 0.064 Uiso 1 1 calc R . .
C22 C 0.7444(3) 0.61617(16) 0.4416(7) 0.0429(14) Uani 1 1 d . . .
H22 H 0.7170 0.5995 0.5042 0.052 Uiso 1 1 calc R . .
C23 C 0.8257(3) 0.61436(17) 0.4502(7) 0.0489(16) Uani 1 1 d . . .
H23 H 0.8516 0.5963 0.5206 0.059 Uiso 1 1 calc R . .
C24 C 0.8294(4) 0.6628(2) 0.2678(8) 0.066(2) Uani 1 1 d . . .
H24 H 0.8582 0.6795 0.2079 0.079 Uiso 1 1 calc R . .
C25 C 0.6433(3) 0.57918(15) -0.0053(7) 0.0322(12) Uani 1 1 d . . .
C26 C 0.7295(3) 0.56805(15) 0.0151(6) 0.0304(12) Uani 1 1 d . . .
C27 C 0.7801(3) 0.58093(17) -0.0914(7) 0.0421(14) Uani 1 1 d . . .
H27 H 0.7613 0.5955 -0.1813 0.051 Uiso 1 1 calc R . .
C28 C 0.8591(3) 0.57202(19) -0.0636(7) 0.0516(17) Uani 1 1 d . . .
H28 H 0.8925 0.5811 -0.1362 0.062 Uiso 1 1 calc R . .
C29 C 0.8403(3) 0.5377(2) 0.1620(7) 0.0570(18) Uani 1 1 d . . .
H29 H 0.8601 0.5222 0.2485 0.068 Uiso 1 1 calc R . .
C30 C 0.7600(3) 0.54586(18) 0.1435(7) 0.0448(15) Uani 1 1 d . . .
H30 H 0.7276 0.5364 0.2174 0.054 Uiso 1 1 calc R . .
C31 C 0.3580(3) 0.49421(15) 0.4342(6) 0.0278(11) Uani 1 1 d . . .
C32 C 0.2778(3) 0.50460(15) 0.3524(6) 0.0290(11) Uani 1 1 d . . .
C33 C 0.2683(3) 0.52395(16) 0.2070(6) 0.0369(13) Uani 1 1 d . . .
H33 H 0.3118 0.5309 0.1551 0.044 Uiso 1 1 calc R . .
C34 C 0.1929(3) 0.53300(19) 0.1386(7) 0.0506(16) Uani 1 1 d . . .
H34 H 0.1869 0.5454 0.0389 0.061 Uiso 1 1 calc R . .
C35 C 0.1384(3) 0.5059(2) 0.3524(7) 0.0535(17) Uani 1 1 d . . .
H35 H 0.0944 0.4999 0.4043 0.064 Uiso 1 1 calc R . .
C36 C 0.2105(3) 0.49548(18) 0.4224(7) 0.0451(15) Uani 1 1 d . . .
H36 H 0.2147 0.4819 0.5195 0.054 Uiso 1 1 calc R . .
C37 C 0.4703(3) 0.51468(15) -0.0441(6) 0.0314(12) Uani 1 1 d . . .
La1 La 0.476789(15) 0.707651(8) 0.07047(3) 0.02324(8) Uani 1 1 d . . .
La2 La 0.515700(15) 0.557618(8) 0.31237(3) 0.02355(8) Uani 1 1 d . . .
N1 N 1.0954(2) 0.69892(14) -0.3510(6) 0.0410(12) Uani 1 1 d . . .
N2 N 0.8443(2) 0.70021(14) -0.3341(5) 0.0402(12) Uani 1 1 d . . .
N3 N 0.1236(3) 0.63416(17) 0.3591(6) 0.0546(14) Uani 1 1 d . . .
N4 N 0.1287(3) 0.52464(15) 0.2106(6) 0.0491(13) Uani 1 1 d . . .
N5 N 0.8898(3) 0.55095(16) 0.0625(6) 0.0505(14) Uani 1 1 d . . .
N6 N 0.8685(3) 0.63678(16) 0.3645(6) 0.0487(13) Uani 1 1 d . . .
N7 N 0.9769(3) 0.79627(18) 0.5600(7) 0.0513(14) Uani 1 1 d . . .
N8 N 0.0168(5) 0.5637(3) 0.6440(15) 0.112(4) Uani 1 1 d . . .
O1 O 1.38251(19) 0.70428(10) -0.1731(4) 0.0338(8) Uani 1 1 d . . .
O2 O 1.36827(18) 0.74657(10) -0.3772(4) 0.0334(8) Uani 1 1 d . . .
O3 O 0.58611(19) 0.70441(11) -0.1082(4) 0.0378(9) Uani 1 1 d . . .
O4 O 0.56459(19) 0.73808(11) -0.3355(4) 0.0386(9) Uani 1 1 d . . .
O5 O 0.3851(2) 0.66132(11) 0.1766(4) 0.0441(10) Uani 1 1 d . . .
O6 O 0.40148(19) 0.60153(10) 0.2824(4) 0.0381(9) Uani 1 1 d . . .
O7 O 0.57937(19) 0.62058(10) 0.3927(4) 0.0367(9) Uani 1 1 d . . .
O8 O 0.5879(2) 0.67388(11) 0.2398(4) 0.0451(10) Uani 1 1 d . . .
O9 O 0.6057(2) 0.57213(12) 0.1120(4) 0.0442(10) Uani 1 1 d . . .
O10 O 0.6177(2) 0.59541(12) -0.1329(4) 0.0475(10) Uani 1 1 d . . .
O11 O 0.41595(18) 0.51253(11) 0.3954(4) 0.0372(9) Uani 1 1 d . . .
O12 O 0.35999(19) 0.46747(10) 0.5371(4) 0.0353(9) Uani 1 1 d . . .
O13 O 0.0411(4) 0.5380(3) 0.7370(11) 0.154(3) Uani 1 1 d . . .
O14 O -0.0051(6) 0.5550(3) 0.4994(13) 0.151(4) Uani 1 1 d . . .
O15 O 0.0073(4) 0.5975(2) 0.6830(8) 0.122(2) Uani 1 1 d . . .
O16 O 0.9908(3) 0.78824(15) 0.7046(6) 0.0701(14) Uani 1 1 d . . .
O17 O 0.9589(3) 0.76898(15) 0.4637(6) 0.0702(13) Uani 1 1 d . . .
O18 O 0.9802(3) 0.83041(15) 0.5120(6) 0.0825(16) Uani 1 1 d . . .
O19 O 0.4448(2) 0.54223(11) 0.0354(4) 0.0390(9) Uani 1 1 d . . .
O20 O 0.4535(2) 0.50916(10) -0.1925(4) 0.0373(9) Uani 1 1 d . . .
O1W O 0.3357(7) 0.5917(4) 0.8511(14) 0.118(4) Uani 0.50 1 d P . .
H1W H 0.3703 0.6019 0.7982 0.177 Uiso 0.50 1 d PR . .
H2W H 0.3165 0.5712 0.7967 0.177 Uiso 0.50 1 d PR . .
O2W O 0.4389(3) 0.65735(14) 0.5713(5) 0.0881(17) Uani 1 1 d . . .
H3W H 0.4536 0.6338 0.5498 0.132 Uiso 1 1 d R . .
H4W H 0.4310 0.6577 0.6717 0.132 Uiso 1 1 d R . .
O3W O 0.4716(2) 0.72009(11) 0.3875(4) 0.0424(9) Uani 1 1 d . . .
H6W H 0.5152 0.7200 0.4395 0.064 Uiso 1 1 d R . .
H5W H 0.4533 0.6986 0.4103 0.064 Uiso 1 1 d R . .
O4W O 0.4862(2) 0.63908(11) -0.0652(4) 0.0501(11) Uani 1 1 d . . .
H7W H 0.5248 0.6267 -0.0869 0.075 Uiso 1 1 d R . .
H8W H 0.4535 0.6221 -0.0535 0.075 Uiso 1 1 d R . .
O5W O 0.5010(2) 0.57217(10) 0.6123(4) 0.0376(9) Uani 1 1 d . . .
H10W H 0.4752 0.5565 0.6608 0.056 Uiso 1 1 d R . .
H9W H 0.5359 0.5792 0.6810 0.056 Uiso 1 1 d R . .
O6W O 1.0675(5) 0.6011(2) -0.0111(10) 0.066(3) Uani 0.50 1 d P . .
H11W H 1.0579 0.5908 -0.1008 0.099 Uiso 0.50 1 d PR . .
H12W H 1.1116 0.6102 -0.0145 0.099 Uiso 0.50 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
Ag1 0.0184(2) 0.0747(4) 0.0787(4) -0.0088(3) 0.0115(2) -0.0031(2)
Ag2 0.0264(3) 0.0959(5) 0.0882(4) 0.0091(3) -0.0095(3) 0.0179(3)
Ag3 0.0226(2) 0.1034(5) 0.0984(5) -0.0105(4) 0.0183(3) 0.0012(3)
C1 0.027(3) 0.030(3) 0.024(3) -0.005(2) 0.009(2) -0.001(2)
C2 0.021(2) 0.031(3) 0.025(3) -0.003(2) 0.003(2) -0.002(2)
C3 0.024(3) 0.061(4) 0.046(4) 0.013(3) 0.004(3) -0.002(3)
C4 0.028(3) 0.066(4) 0.056(4) 0.017(3) -0.001(3) 0.002(3)
C5 0.031(3) 0.049(4) 0.053(4) 0.008(3) 0.011(3) -0.011(3)
C6 0.025(3) 0.045(3) 0.042(3) 0.011(3) 0.006(2) 0.000(2)
C7 0.028(3) 0.065(4) 0.049(4) 0.009(3) 0.013(3) -0.003(3)
C8 0.023(3) 0.048(4) 0.062(4) 0.008(3) 0.003(3) 0.004(3)
C9 0.027(3) 0.045(4) 0.041(3) 0.011(3) 0.010(2) 0.006(2)
C10 0.023(3) 0.040(3) 0.026(3) -0.006(2) 0.006(2) -0.003(2)
C11 0.026(3) 0.051(4) 0.043(3) 0.012(3) 0.005(2) 0.001(3)
C12 0.018(2) 0.033(3) 0.031(3) -0.004(2) 0.002(2) 0.001(2)
C13 0.024(3) 0.033(3) 0.025(3) -0.004(2) 0.003(2) 0.002(2)
C14 0.024(3) 0.030(3) 0.028(3) 0.002(2) 0.007(2) -0.002(2)
C15 0.032(3) 0.099(6) 0.075(5) 0.053(4) 0.018(3) 0.020(4)
C16 0.032(4) 0.122(7) 0.094(6) 0.046(5) 0.013(4) 0.034(4)
C17 0.034(3) 0.053(4) 0.058(4) 0.011(3) 0.015(3) 0.004(3)
C18 0.030(3) 0.046(4) 0.053(4) 0.007(3) 0.007(3) 0.003(3)
C19 0.033(3) 0.026(3) 0.027(3) -0.002(2) 0.001(2) 0.005(2)
C20 0.024(3) 0.032(3) 0.031(3) -0.004(2) 0.004(2) -0.002(2)
C21 0.039(4) 0.072(5) 0.050(4) 0.026(3) 0.007(3) 0.002(3)
C22 0.028(3) 0.044(4) 0.056(4) 0.012(3) 0.003(3) 0.000(3)
C23 0.024(3) 0.049(4) 0.073(4) 0.008(3) 0.000(3) 0.006(3)
C24 0.036(4) 0.093(6) 0.071(5) 0.030(4) 0.018(3) -0.002(4)
C25 0.024(3) 0.035(3) 0.038(3) -0.003(2) 0.006(2) 0.005(2)
C26 0.030(3) 0.035(3) 0.027(3) 0.000(2) 0.006(2) 0.008(2)
C27 0.029(3) 0.055(4) 0.043(4) 0.013(3) 0.007(3) 0.010(3)
C28 0.029(3) 0.071(5) 0.058(4) 0.016(3) 0.019(3) 0.005(3)
C29 0.041(4) 0.094(5) 0.035(4) 0.023(3) 0.001(3) 0.024(3)
C30 0.032(3) 0.067(4) 0.037(3) 0.020(3) 0.009(3) 0.012(3)
C31 0.024(3) 0.032(3) 0.028(3) -0.003(2) 0.005(2) 0.002(2)
C32 0.020(2) 0.034(3) 0.033(3) 0.000(2) -0.001(2) 0.004(2)
C33 0.024(3) 0.049(4) 0.037(3) 0.010(3) 0.002(2) 0.003(2)
C34 0.041(4) 0.074(5) 0.036(4) 0.015(3) -0.005(3) 0.005(3)
C35 0.025(3) 0.078(5) 0.058(4) 0.013(4) 0.009(3) 0.001(3)
C36 0.030(3) 0.059(4) 0.045(4) 0.014(3) 0.001(3) 0.001(3)
C37 0.026(3) 0.039(3) 0.029(3) 0.000(2) 0.000(2) -0.003(2)
La1 0.01504(14) 0.03291(17) 0.02206(16) 0.00007(12) 0.00328(11) 0.00152(12)
La2 0.01794(14) 0.02927(16) 0.02362(16) -0.00034(12) 0.00295(11) 0.00178(12)
N1 0.019(2) 0.051(3) 0.055(3) -0.004(2) 0.009(2) -0.002(2)
N2 0.019(2) 0.055(3) 0.047(3) -0.006(2) 0.006(2) -0.006(2)
N3 0.028(3) 0.074(4) 0.065(4) 0.004(3) 0.020(3) 0.005(3)
N4 0.026(3) 0.067(4) 0.053(3) 0.011(3) -0.002(2) 0.008(2)
N5 0.026(3) 0.077(4) 0.048(3) 0.014(3) 0.004(2) 0.014(2)
N6 0.027(3) 0.061(4) 0.060(4) -0.008(3) 0.010(2) 0.000(2)
N7 0.026(3) 0.069(4) 0.058(4) 0.004(3) 0.001(3) 0.001(3)
N8 0.080(6) 0.070(7) 0.198(12) 0.026(8) 0.070(8) 0.001(5)
O1 0.0273(19) 0.042(2) 0.030(2) -0.0007(17) -0.0063(16) 0.0025(16)
O2 0.0220(18) 0.044(2) 0.034(2) 0.0053(17) 0.0015(15) -0.0099(16)
O3 0.0271(19) 0.058(3) 0.030(2) 0.0089(18) 0.0128(16) 0.0072(17)
O4 0.0239(19) 0.052(3) 0.041(2) 0.0055(18) 0.0063(16) 0.0113(17)
O5 0.035(2) 0.043(2) 0.057(3) 0.014(2) 0.0191(19) -0.0040(18)
O6 0.0239(19) 0.036(2) 0.054(2) -0.0043(18) 0.0039(17) 0.0033(16)
O7 0.0243(19) 0.039(2) 0.046(2) 0.0039(18) 0.0017(17) -0.0044(16)
O8 0.034(2) 0.051(3) 0.049(2) 0.015(2) -0.0041(18) 0.0073(18)
O9 0.030(2) 0.070(3) 0.036(2) 0.0092(19) 0.0144(17) 0.0035(19)
O10 0.025(2) 0.075(3) 0.043(2) 0.015(2) 0.0041(18) 0.0107(19)
O11 0.0235(19) 0.043(2) 0.044(2) 0.0069(18) 0.0020(16) -0.0061(17)
O12 0.0257(19) 0.040(2) 0.039(2) 0.0122(18) -0.0014(16) 0.0023(16)
O13 0.120(6) 0.118(7) 0.219(9) 0.056(6) -0.013(6) 0.024(5)
O14 0.163(8) 0.111(7) 0.195(9) 0.019(7) 0.087(8) 0.031(5)
O15 0.138(6) 0.081(5) 0.150(6) 0.009(4) 0.036(5) 0.000(4)
O16 0.066(3) 0.092(4) 0.051(3) 0.003(3) 0.001(3) 0.000(3)
O17 0.069(3) 0.076(4) 0.065(3) -0.010(3) 0.001(3) 0.002(3)
O18 0.071(4) 0.063(4) 0.108(4) 0.025(3) -0.017(3) -0.015(3)
O19 0.036(2) 0.050(2) 0.030(2) -0.0095(18) 0.0005(17) 0.0149(18)
O20 0.047(2) 0.038(2) 0.026(2) -0.0006(17) -0.0017(17) 0.0069(17)
O1W 0.120(10) 0.108(10) 0.120(10) 0.035(8) -0.015(8) 0.051(8)
O2W 0.165(5) 0.057(3) 0.043(3) -0.008(2) 0.010(3) 0.037(3)
O3W 0.038(2) 0.058(3) 0.031(2) 0.0021(18) 0.0033(17) 0.0006(19)
O4W 0.035(2) 0.048(3) 0.070(3) -0.009(2) 0.015(2) 0.0053(19)
O5W 0.046(2) 0.040(2) 0.027(2) -0.0033(16) 0.0026(17) -0.0049(18)
O6W 0.068(6) 0.050(6) 0.079(6) 0.023(5) 0.005(5) -0.007(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
Ag1 N1 2.151(4) . ?
Ag1 N2 2.166(4) . ?
Ag1 Ag3 3.2721(8) 1_554 ?
Ag2 N5 2.134(4) . ?
Ag2 N4 2.137(4) 1_655 ?
Ag2 O6W 2.530(8) . ?
Ag2 Ag2 3.3066(13) 3_765 ?
Ag3 N6 2.196(4) . ?
Ag3 N3 2.198(4) 1_655 ?
Ag3 Ag1 3.2721(8) 1_556 ?
C1 O1 1.244(6) . ?
C1 O2 1.249(5) . ?
C1 C2 1.508(6) . ?
C2 C6 1.378(6) . ?
C2 C3 1.379(7) . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.328(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.333(7) . ?
C5 C6 1.369(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.330(7) . ?
C7 C11 1.379(7) . ?
C7 H7 0.9300 . ?
C8 N2 1.340(7) . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(7) . ?
C10 C12 1.509(6) . ?
C11 H11 0.9300 . ?
C12 O4 1.239(6) . ?
C12 O3 1.243(6) . ?
C13 O6 1.245(6) . ?
C13 O5 1.248(6) . ?
C13 C14 1.501(6) . ?
C14 C15 1.358(7) . ?
C14 C18 1.365(7) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9300 . ?
C16 N3 1.328(8) . ?
C16 H16 0.9300 . ?
C17 N3 1.306(7) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O8 1.245(6) . ?
C19 O7 1.256(6) . ?
C19 C20 1.506(6) . ?
C20 C22 1.366(7) . ?
C20 C21 1.380(7) . ?
C21 C24 1.364(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9300 . ?
C23 N6 1.318(7) . ?
C23 H23 0.9300 . ?
C24 N6 1.331(8) . ?
C24 H24 0.9300 . ?
C25 O10 1.241(6) . ?
C25 O9 1.251(6) . ?
C25 C26 1.514(6) . ?
C26 C30 1.371(7) . ?
C26 C27 1.378(7) . ?
C27 C28 1.380(7) . ?
C27 H27 0.9300 . ?
C28 N5 1.337(7) . ?
C28 H28 0.9300 . ?
C29 N5 1.327(7) . ?
C29 C30 1.394(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O11 1.242(5) . ?
C31 O12 1.249(6) . ?
C31 C32 1.512(6) . ?
C32 C33 1.378(7) . ?
C32 C36 1.380(6) . ?
C33 C34 1.391(7) . ?
C33 H33 0.9300 . ?
C34 N4 1.337(7) . ?
C34 H34 0.9300 . ?
C35 N4 1.342(7) . ?
C35 C36 1.357(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O19 1.253(6) . ?
C37 O20 1.260(5) . ?
C37 C37 1.554(10) 3_665 ?
La1 O5 2.452(3) . ?
La1 O4 2.455(3) 4_576 ?
La1 O1 2.468(3) 1_455 ?
La1 O2 2.494(3) 4_476 ?
La1 O3 2.515(3) . ?
La1 O8 2.526(4) . ?
La1 O4W 2.601(4) . ?
La1 O3W 2.697(3) . ?
La1 O3W 2.888(4) 4_575 ?
La2 O9 2.442(3) . ?
La2 O11 2.446(3) . ?
La2 O6 2.450(3) . ?
La2 O7 2.461(3) . ?
La2 O12 2.507(3) 3_666 ?
La2 O20 2.555(3) 3_665 ?
La2 O19 2.557(3) . ?
La2 O5W 2.596(3) . ?
N3 Ag3 2.198(4) 1_455 ?
N4 Ag2 2.137(4) 1_455 ?
N7 O18 1.229(6) . ?
N7 O16 1.240(6) . ?
N7 O17 1.245(6) . ?
N8 O15 1.208(10) . ?
N8 O13 1.215(11) . ?
N8 O14 1.264(12) . ?
O1 La1 2.468(3) 1_655 ?
O2 La1 2.494(3) 4_675 ?
O4 La1 2.455(3) 4_575 ?
O12 La2 2.507(3) 3_666 ?
O20 La2 2.555(3) 3_665 ?
O1W H1W 0.8493 . ?
O1W H2W 0.8768 . ?
O2W H3W 0.8618 . ?
O2W H4W 0.8650 . ?
O3W La1 2.888(4) 4_576 ?
O3W H6W 0.8239 . ?
O3W H5W 0.8230 . ?
O4W H7W 0.8188 . ?
O4W H8W 0.8174 . ?
O5W H10W 0.8238 . ?
O5W H9W 0.8211 . ?
O6W H11W 0.8302 . ?
O6W H12W 0.8183 . ?

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
N1 Ag1 N2 176.81(18) . . ?
N1 Ag1 Ag3 74.67(12) . 1_554 ?
N2 Ag1 Ag3 102.66(12) . 1_554 ?
N5 Ag2 N4 167.12(19) . 1_655 ?
N5 Ag2 O6W 100.5(2) . . ?
N4 Ag2 O6W 89.5(2) 1_655 . ?
N5 Ag2 Ag2 87.87(15) . 3_765 ?
N4 Ag2 Ag2 94.52(14) 1_655 3_765 ?
O6W Ag2 Ag2 118.6(2) . 3_765 ?
N6 Ag3 N3 168.88(19) . 1_655 ?
N6 Ag3 Ag1 79.96(13) . 1_556 ?
N3 Ag3 Ag1 106.88(14) 1_655 1_556 ?
O1 C1 O2 126.5(5) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 116.1(4) . . ?
C6 C2 C3 117.0(4) . . ?
C6 C2 C1 121.9(4) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N1 C4 C3 124.1(5) . . ?
N1 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
N1 C5 C6 123.5(5) . . ?
N1 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C2 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C2 C6 H6 120.2 . . ?
N2 C7 C11 122.6(5) . . ?
N2 C7 H7 118.7 . . ?
C11 C7 H7 118.7 . . ?
N2 C8 C9 123.1(5) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 117.6(5) . . ?
C9 C10 C12 122.3(4) . . ?
C11 C10 C12 120.0(5) . . ?
C7 C11 C10 119.7(5) . . ?
C7 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O4 C12 O3 126.6(4) . . ?
O4 C12 C10 116.1(4) . . ?
O3 C12 C10 117.3(4) . . ?
O6 C13 O5 125.9(5) . . ?
O6 C13 C14 118.0(4) . . ?
O5 C13 C14 116.1(4) . . ?
C15 C14 C18 116.7(5) . . ?
C15 C14 C13 120.2(4) . . ?
C18 C14 C13 123.1(5) . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N3 C16 C15 123.4(6) . . ?
N3 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N3 C17 C18 123.0(5) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C14 C18 C17 120.3(5) . . ?
C14 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O8 C19 O7 126.1(5) . . ?
O8 C19 C20 116.7(4) . . ?
O7 C19 C20 117.2(4) . . ?
C22 C20 C21 117.1(5) . . ?
C22 C20 C19 122.4(5) . . ?
C21 C20 C19 120.5(5) . . ?
C24 C21 C20 119.8(6) . . ?
C24 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C22 C23 119.3(5) . . ?
C20 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N6 C23 C22 123.8(6) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N6 C24 C21 123.8(6) . . ?
N6 C24 H24 118.1 . . ?
C21 C24 H24 118.1 . . ?
O10 C25 O9 126.5(5) . . ?
O10 C25 C26 117.5(4) . . ?
O9 C25 C26 115.9(5) . . ?
C30 C26 C27 117.8(5) . . ?
C30 C26 C25 120.9(5) . . ?
C27 C26 C25 121.2(5) . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N5 C28 C27 123.3(5) . . ?
N5 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
N5 C29 C30 123.3(5) . . ?
N5 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C26 C30 C29 119.2(5) . . ?
C26 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O11 C31 O12 125.4(5) . . ?
O11 C31 C32 118.5(4) . . ?
O12 C31 C32 116.1(4) . . ?
C33 C32 C36 117.0(4) . . ?
C33 C32 C31 122.0(4) . . ?
C36 C32 C31 120.9(4) . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
N4 C34 C33 122.6(5) . . ?
N4 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N4 C35 C36 122.0(5) . . ?
N4 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C32 121.3(5) . . ?
C35 C36 H36 119.3 . . ?
C32 C36 H36 119.3 . . ?
O19 C37 O20 125.3(5) . . ?
O19 C37 C37 118.3(6) . 3_665 ?
O20 C37 C37 116.4(6) . 3_665 ?
O5 La1 O4 139.35(12) . 4_576 ?
O5 La1 O1 83.17(12) . 1_455 ?
O4 La1 O1 128.75(12) 4_576 1_455 ?
O5 La1 O2 79.62(12) . 4_476 ?
O4 La1 O2 85.35(11) 4_576 4_476 ?
O1 La1 O2 74.84(11) 1_455 4_476 ?
O5 La1 O3 136.92(12) . . ?
O4 La1 O3 75.81(11) 4_576 . ?
O1 La1 O3 88.29(11) 1_455 . ?
O2 La1 O3 138.13(11) 4_476 . ?
O5 La1 O8 88.78(12) . . ?
O4 La1 O8 76.12(12) 4_576 . ?
O1 La1 O8 146.33(12) 1_455 . ?
O2 La1 O8 135.66(11) 4_476 . ?
O3 La1 O8 75.55(11) . . ?
O5 La1 O4W 69.83(12) . . ?
O4 La1 O4W 138.38(11) 4_576 . ?
O1 La1 O4W 70.29(12) 1_455 . ?
O2 La1 O4W 135.59(11) 4_476 . ?
O3 La1 O4W 67.54(12) . . ?
O8 La1 O4W 76.24(12) . . ?
O5 La1 O3W 69.93(12) . . ?
O4 La1 O3W 69.41(11) 4_576 . ?
O1 La1 O3W 137.27(11) 1_455 . ?
O2 La1 O3W 68.24(11) 4_476 . ?
O3 La1 O3W 133.91(11) . . ?
O8 La1 O3W 67.57(12) . . ?
O4W La1 O3W 125.40(12) . . ?
O5 La1 O3W 138.68(11) . 4_575 ?
O4 La1 O3W 61.13(11) 4_576 4_575 ?
O1 La1 O3W 67.65(11) 1_455 4_575 ?
O2 La1 O3W 65.27(10) 4_476 4_575 ?
O3 La1 O3W 72.89(11) . 4_575 ?
O8 La1 O3W 131.52(11) . 4_575 ?
O4W La1 O3W 121.86(11) . 4_575 ?
O3W La1 O3W 112.74(6) . 4_575 ?
O9 La2 O11 146.05(13) . . ?
O9 La2 O6 111.12(12) . . ?
O11 La2 O6 80.59(11) . . ?
O9 La2 O7 73.71(12) . . ?
O11 La2 O7 140.18(12) . . ?
O6 La2 O7 79.98(11) . . ?
O9 La2 O12 81.41(11) . 3_666 ?
O11 La2 O12 103.06(11) . 3_666 ?
O6 La2 O12 152.22(12) . 3_666 ?
O7 La2 O12 80.14(11) . 3_666 ?
O9 La2 O20 74.86(12) . 3_665 ?
O11 La2 O20 74.63(11) . 3_665 ?
O6 La2 O20 133.94(11) . 3_665 ?
O7 La2 O20 140.72(11) . 3_665 ?
O12 La2 O20 72.38(11) 3_666 3_665 ?
O9 La2 O19 72.11(12) . . ?
O11 La2 O19 81.35(12) . . ?
O6 La2 O19 74.47(11) . . ?
O7 La2 O19 125.48(12) . . ?
O12 La2 O19 133.24(11) 3_666 . ?
O20 La2 O19 63.95(11) 3_665 . ?
O9 La2 O5W 139.19(12) . . ?
O11 La2 O5W 72.80(11) . . ?
O6 La2 O5W 80.06(11) . . ?
O7 La2 O5W 69.82(11) . . ?
O12 La2 O5W 74.97(11) 3_666 . ?
O20 La2 O5W 126.36(11) 3_665 . ?
O19 La2 O5W 146.21(11) . . ?
C4 N1 C5 116.2(5) . . ?
C4 N1 Ag1 119.5(4) . . ?
C5 N1 Ag1 122.8(4) . . ?
C7 N2 C8 117.5(4) . . ?
C7 N2 Ag1 121.4(4) . . ?
C8 N2 Ag1 120.0(4) . . ?
C17 N3 C16 116.6(5) . . ?
C17 N3 Ag3 124.8(4) . 1_455 ?
C16 N3 Ag3 118.6(4) . 1_455 ?
C34 N4 C35 117.8(5) . . ?
C34 N4 Ag2 123.1(4) . 1_455 ?
C35 N4 Ag2 119.1(4) . 1_455 ?
C29 N5 C28 116.9(5) . . ?
C29 N5 Ag2 120.2(4) . . ?
C28 N5 Ag2 122.9(4) . . ?
C23 N6 C24 116.2(5) . . ?
C23 N6 Ag3 122.9(4) . . ?
C24 N6 Ag3 120.7(4) . . ?
O18 N7 O16 121.0(6) . . ?
O18 N7 O17 120.4(6) . . ?
O16 N7 O17 118.6(6) . . ?
O15 N8 O13 123.8(14) . . ?
O15 N8 O14 116.5(12) . . ?
O13 N8 O14 119.5(12) . . ?
C1 O1 La1 149.0(3) . 1_655 ?
C1 O2 La1 147.0(3) . 4_675 ?
C12 O3 La1 141.3(3) . . ?
C12 O4 La1 156.3(3) . 4_575 ?
C13 O5 La1 158.4(3) . . ?
C13 O6 La2 158.5(3) . . ?
C19 O7 La2 134.3(3) . . ?
C19 O8 La1 152.8(3) . . ?
C25 O9 La2 171.7(4) . . ?
C31 O11 La2 170.8(3) . . ?
C31 O12 La2 123.7(3) . 3_666 ?
C37 O19 La2 118.3(3) . . ?
C37 O20 La2 118.9(3) . 3_665 ?
H1W O1W H2W 107.4 . . ?
H3W O2W H4W 107.1 . . ?
La1 O3W La1 130.73(14) . 4_576 ?
La1 O3W H6W 113.6 . . ?
La1 O3W H6W 75.2 4_576 . ?
La1 O3W H5W 98.2 . . ?
La1 O3W H5W 128.3 4_576 . ?
H6W O3W H5W 102.7 . . ?
La1 O4W H7W 130.0 . . ?
La1 O4W H8W 120.3 . . ?
H7W O4W H8W 104.2 . . ?
La2 O5W H10W 117.7 . . ?
La2 O5W H9W 126.6 . . ?
H10W O5W H9W 103.3 . . ?
Ag2 O6W H11W 88.5 . . ?
Ag2 O6W H12W 134.5 . . ?
H11W O6W H12W 103.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O4W 0.85 2.52 3.057(14) 121.8 1_556
O2W H3W O5W 0.86 2.29 3.087(6) 154.8 .
O2W H3W O6 0.86 2.57 3.086(5) 119.6 .
O2W H4W O1 0.87 2.26 2.910(5) 132.2 1_456
O2W H4W O4W 0.87 2.39 3.128(6) 143.6 1_556
O3W H6W O4 0.82 2.07 2.742(5) 137.8 1_556
O3W H5W O2W 0.82 1.98 2.719(6) 149.7 .
O3W H5W O5 0.82 2.51 2.957(5) 115.0 .
O4W H7W O10 0.82 1.98 2.801(5) 177.8 .
O4W H8W O1W 0.82 2.33 3.057(14) 148.3 1_554
O5W H10W O20 0.82 2.08 2.859(5) 157.9 1_556
O5W H9W O10 0.82 2.06 2.877(5) 175.4 1_556
O6W H11W O15 0.83 1.94 2.662(11) 145.3 1_654
O6W H11W O13 0.83 2.25 3.007(13) 152.2 1_654
O6W H11W N8 0.83 2.36 3.190(16) 173.9 1_654

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.122