# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- p1.cif'
_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_audit_update_record             
;
2010-01-10 # Formatted by publCIF
;

#====================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Huang, Rong-Bin'
_publ_contact_author_address     
;
Department of Chemistry
Xiamen University
Xiamen, 361005
P. R. China
;
_publ_contact_author_phone       86-592-2185191
_publ_contact_author_fax         86-592-2183047
_publ_contact_author_email       rbhuang@xmu.edu.cn
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;

;
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Capture and activation of aerial CO2 by carbamoylation
of L Cthreonine in a Ag(I) supramolecular framework
;

loop_
_publ_author_name
_publ_author_address

'Di Sun'
;
Department of chemistry,
Xiamen University,
Xiamen 361005, People's Republic of China
;
'Dan-Feng Wang'
;
Department of chemistry,
Xiamen University,
Xiamen 361005, People's Republic of China
;
'Na Zhang'
;
Department of chemistry,
Xiamen University,
Xiamen 361005, People's Republic of China
;
'Rong-Bin Huang'
;
Department of chemistry,
Xiamen University,
Xiamen 361005, People's Republic of China
;
'Lan-Sun Zheng'
;
State key Laboratory for Physical Chemistry of Solid Surfaces,
Xiamen University, Xiamen 361005, People's Republic of China
;

_publ_section_exptl_refinement   
;
All H atoms were placed geometrically with C---H = 0.93 (aromatic)
or 0.96 \%A (CH~3~), N---H distances of 0.86\%A and refined using
a riding atom model with their isotropic displacement factors,
U~iso~ fixed at 1.2 time the <i>U</i>~eq~ of
the parent C and N atom.
;

# Attachment '- p1.cif'

#====================================================================
data_p1
_database_code_depnum_ccdc_archive 'CCDC 796862'
#TrackingRef '- p1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 Ag3 N7 O18'
_chemical_formula_weight         1194.46

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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   p2(1)

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

_cell_length_a                   10.798(2)
_cell_length_b                   17.973(4)
_cell_length_c                   11.474(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.40(3)
_cell_angle_gamma                90.00
_cell_volume                     2190.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11376
_cell_measurement_theta_min      6.16
_cell_measurement_theta_max      54.94

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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            16427
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7645
_reflns_number_gt                6267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7645
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Ag1 Ag 1.33276(4) 0.40174(3) 2.00565(4) 0.03868(13) Uani 1 1 d . . .
Ag2 Ag 0.98472(4) 0.35684(3) 1.01079(3) 0.03158(11) Uani 1 1 d . . .
Ag3 Ag 0.66704(4) 0.35523(3) 0.00521(3) 0.02929(10) Uani 1 1 d . . .
C1 C 1.2122(5) 0.4426(3) 1.7547(5) 0.0282(12) Uani 1 1 d . . .
H1A H 1.2018 0.4871 1.7934 0.034 Uiso 1 1 calc R . .
C2 C 1.1691(5) 0.4390(3) 1.6355(5) 0.0260(12) Uani 1 1 d . . .
H2A H 1.1321 0.4803 1.5946 0.031 Uiso 1 1 calc R . .
C3 C 1.1811(5) 0.3724(3) 1.5756(5) 0.0196(16) Uani 1 1 d . . .
C4 C 1.2368(4) 0.3129(3) 1.6421(4) 0.0209(11) Uani 1 1 d . . .
H4A H 1.2453 0.2672 1.6064 0.025 Uiso 1 1 calc R . .
C5 C 1.2795(5) 0.3222(4) 1.7616(5) 0.0261(13) Uani 1 1 d . . .
H5A H 1.3180 0.2819 1.8044 0.031 Uiso 1 1 calc R . .
C6 C 1.0903(5) 0.4224(3) 1.2532(5) 0.0264(13) Uani 1 1 d . . .
H6A H 1.0911 0.4641 1.2053 0.032 Uiso 1 1 calc R . .
C7 C 1.1347(5) 0.4297(3) 1.3727(4) 0.0219(12) Uani 1 1 d . . .
H7A H 1.1640 0.4754 1.4042 0.026 Uiso 1 1 calc R . .
C8 C 1.1353(5) 0.3674(4) 1.4469(5) 0.0176(12) Uani 1 1 d . . .
C9 C 1.0897(5) 0.3008(3) 1.3916(5) 0.0216(12) Uani 1 1 d . . .
H9A H 1.0892 0.2578 1.4366 0.026 Uiso 1 1 calc R . .
C10 C 1.0459(5) 0.2984(3) 1.2723(5) 0.0240(12) Uani 1 1 d . . .
H10A H 1.0149 0.2537 1.2383 0.029 Uiso 1 1 calc R . .
C11 C 0.8820(5) 0.4207(3) 0.7634(4) 0.0253(12) Uani 1 1 d . . .
H11A H 0.8718 0.4625 0.8084 0.030 Uiso 1 1 calc R . .
C12 C 0.8388(5) 0.4237(3) 0.6437(4) 0.0220(11) Uani 1 1 d . . .
H12A H 0.8027 0.4672 0.6091 0.026 Uiso 1 1 calc R . .
C13 C 0.8489(4) 0.3616(4) 0.5744(4) 0.0187(10) Uani 1 1 d . . .
C14 C 0.9085(4) 0.2988(3) 0.6322(4) 0.0223(11) Uani 1 1 d . . .
H14A H 0.9187 0.2560 0.5892 0.027 Uiso 1 1 calc R . .
C15 C 0.9516(5) 0.3007(3) 0.7520(4) 0.0227(11) Uani 1 1 d . . .
H15A H 0.9918 0.2588 0.7885 0.027 Uiso 1 1 calc R . .
C16 C 0.7110(5) 0.2984(3) 0.2659(5) 0.0244(12) Uani 1 1 d . . .
H16A H 0.6798 0.2546 0.2285 0.029 Uiso 1 1 calc R . .
C17 C 0.7538(5) 0.2965(3) 0.3862(5) 0.0240(12) Uani 1 1 d . . .
H17A H 0.7512 0.2522 0.4277 0.029 Uiso 1 1 calc R . .
C18 C 0.8010(4) 0.3603(4) 0.4456(4) 0.0198(10) Uani 1 1 d . . .
C19 C 0.8002(5) 0.4249(3) 0.3770(5) 0.0238(13) Uani 1 1 d . . .
H19A H 0.8298 0.4694 0.4126 0.029 Uiso 1 1 calc R . .
C20 C 0.7559(5) 0.4224(3) 0.2574(5) 0.0266(14) Uani 1 1 d . . .
H20A H 0.7563 0.4660 0.2139 0.032 Uiso 1 1 calc R . .
C21 C 0.5998(5) 0.3017(3) -0.2591(4) 0.0220(12) Uani 1 1 d . . .
H21A H 0.6311 0.2567 -0.2261 0.026 Uiso 1 1 calc R . .
C22 C 0.5580(5) 0.3049(3) -0.3800(5) 0.0223(12) Uani 1 1 d . . .
H22A H 0.5600 0.2626 -0.4263 0.027 Uiso 1 1 calc R . .
C23 C 0.5128(5) 0.3716(3) -0.4320(5) 0.0198(15) Uani 1 1 d . . .
C24 C 0.5118(5) 0.4330(3) -0.3575(4) 0.0237(12) Uani 1 1 d . . .
H24A H 0.4826 0.4789 -0.3884 0.028 Uiso 1 1 calc R . .
C25 C 0.5546(5) 0.4246(3) -0.2375(4) 0.0260(13) Uani 1 1 d . . .
H25A H 0.5535 0.4661 -0.1891 0.031 Uiso 1 1 calc R . .
C26 C 0.4321(5) 0.4517(3) -0.7402(5) 0.0266(13) Uani 1 1 d . . .
H26A H 0.4370 0.4972 -0.7776 0.032 Uiso 1 1 calc R . .
C27 C 0.4734(5) 0.4469(3) -0.6189(5) 0.0265(13) Uani 1 1 d . . .
H27A H 0.5048 0.4889 -0.5761 0.032 Uiso 1 1 calc R . .
C28 C 0.4679(5) 0.3792(2) -0.5614(5) 0.0214(17) Uani 1 1 d . . .
C29 C 0.4160(4) 0.3181(3) -0.6299(5) 0.0231(12) Uani 1 1 d . . .
H29A H 0.4087 0.2720 -0.5949 0.028 Uiso 1 1 calc R . .
C30 C 0.3766(5) 0.3279(4) -0.7489(5) 0.0295(14) Uani 1 1 d . . .
H30A H 0.3418 0.2872 -0.7932 0.035 Uiso 1 1 calc R . .
C31 C 0.8316(5) 0.5270(4) 0.0244(4) 0.0200(12) Uani 1 1 d . . .
C32 C 0.8212(4) 0.6085(3) 0.0671(4) 0.0193(11) Uani 1 1 d . . .
H32A H 0.7348 0.6167 0.0796 0.023 Uiso 1 1 calc R . .
C33 C 0.8475(5) 0.6626(3) -0.0291(5) 0.0247(13) Uani 1 1 d . . .
H33A H 0.9383 0.6621 -0.0289 0.030 Uiso 1 1 calc R . .
C34 C 0.7804(5) 0.6405(3) -0.1526(4) 0.0296(14) Uani 1 1 d . . .
H34A H 0.7973 0.6769 -0.2090 0.044 Uiso 1 1 calc R . .
H34B H 0.6914 0.6380 -0.1539 0.044 Uiso 1 1 calc R . .
H34C H 0.8103 0.5927 -0.1728 0.044 Uiso 1 1 calc R . .
C35 C 0.8695(4) 0.6209(3) 0.2883(4) 0.0236(11) Uani 1 1 d . . .
C36 C 0.2563(5) 0.6257(3) 0.3087(4) 0.0248(11) Uani 1 1 d . . .
N1 N 1.2692(5) 0.3855(3) 1.8199(5) 0.0268(14) Uani 1 1 d . . .
N2 N 1.0459(4) 0.3585(4) 1.2019(4) 0.0258(9) Uani 1 1 d . . .
N3 N 0.9383(4) 0.3608(4) 0.8194(4) 0.0224(9) Uani 1 1 d . . .
N4 N 0.7114(4) 0.3596(4) 0.1992(4) 0.0243(9) Uani 1 1 d . . .
N5 N 0.5979(4) 0.3604(4) -0.1864(4) 0.0236(9) Uani 1 1 d . . .
N6 N 0.3848(4) 0.3924(3) -0.8058(4) 0.0243(11) Uani 1 1 d . . .
N9 N 0.9062(4) 0.6215(3) 0.1785(4) 0.0231(10) Uani 1 1 d . . .
H9B H 0.9841 0.6301 0.1763 0.028 Uiso 1 1 calc R . .
O1W O 0.1768(3) 0.5378(3) 0.0082(4) 0.0324(12) Uani 1 1 d . . .
H1WA H 0.1018 0.5222 0.0036 0.039 Uiso 1 1 d R . .
H1WB H 0.1925 0.5676 0.0665 0.039 Uiso 1 1 d R . .
O1 O 0.7295(3) 0.4929(2) -0.0100(3) 0.0271(8) Uani 1 1 d . . .
O2W O 0.4865(4) 0.5306(3) -0.0138(4) 0.0337(10) Uani 1 1 d . . .
H2WA H 0.5611 0.5164 -0.0166 0.040 Uiso 1 1 d R . .
H2WB H 0.4902 0.5626 0.0411 0.040 Uiso 1 1 d R . .
O2 O 0.9392(3) 0.5018(2) 0.0230(3) 0.0296(9) Uani 1 1 d . . .
O3W O 0.8155(4) 0.2364(3) -2.0166(4) 0.0418(12) Uani 1 1 d . . .
H3WA H 0.8226 0.2095 -1.9548 0.050 Uiso 1 1 d R . .
H3WB H 0.8136 0.2080 -2.0761 0.050 Uiso 1 1 d R . .
O3 O 0.7544(3) 0.6166(2) 0.2940(3) 0.0320(9) Uani 1 1 d . . .
O4 O 0.9583(3) 0.6273(2) 0.3778(3) 0.0330(9) Uani 1 1 d . . .
O4W O 0.4136(3) 0.6316(2) 0.7999(3) 0.0350(9) Uani 1 1 d . . .
H4WB H 0.4481 0.6262 0.7394 0.042 Uiso 1 1 d R . .
H4WA H 0.4269 0.5935 0.8442 0.042 Uiso 1 1 d R . .
O5 O 0.8136(4) 0.7361(2) 0.0000(3) 0.0296(10) Uani 1 1 d . . .
H5B H 0.7373 0.7382 -0.0024 0.044 Uiso 1 1 calc R . .
O5W O 0.1586(4) 0.6352(3) 0.8179(4) 0.0375(10) Uani 1 1 d . . .
H5WA H 0.1563 0.6027 0.8714 0.045 Uiso 1 1 d R . .
H5WB H 0.2340 0.6368 0.8061 0.045 Uiso 1 1 d R . .
O6W O 0.5174(3) 0.6350(2) 0.1687(3) 0.0300(9) Uani 1 1 d . . .
H6WA H 0.5928 0.6295 0.2049 0.036 Uiso 1 1 d R . .
H6WB H 0.4690 0.6328 0.2193 0.036 Uiso 1 1 d R . .
O6 O 0.1981(3) 0.6183(2) 0.4039(3) 0.0303(9) Uani 1 1 d . . .
H6B H 0.1217 0.6224 0.3823 0.045 Uiso 1 1 calc R . .
O7W O 0.5405(4) 0.7330(3) -0.0144(4) 0.0343(10) Uani 1 1 d . . .
H7WA H 0.5028 0.7169 -0.0811 0.041 Uiso 1 1 d R . .
H7WB H 0.5289 0.7035 0.0404 0.041 Uiso 1 1 d R . .
O7 O 0.1901(3) 0.6299(3) 0.2062(3) 0.0311(9) Uani 1 1 d . . .
O8W O 0.4747(3) 0.6229(2) 0.5810(3) 0.0403(10) Uani 1 1 d . . .
H8WA H 0.4319 0.6241 0.5111 0.048 Uiso 1 1 d R . .
H8WB H 0.5522 0.6244 0.5759 0.048 Uiso 1 1 d R . .
O8 O 0.3745(3) 0.6269(2) 0.3348(3) 0.0306(8) Uani 1 1 d . . .
O9W O 0.7070(4) 0.6271(4) 0.5216(4) 0.091(2) Uani 1 1 d . . .
H9WA H 0.7100 0.6244 0.4482 0.109 Uiso 1 1 d R . .
H9WB H 0.7808 0.6197 0.5604 0.109 Uiso 1 1 d R . .
O10W O 0.9598(4) 0.6013(3) 0.6169(4) 0.0508(12) Uani 1 1 d . . .
H10C H 1.0249 0.6135 0.6666 0.061 Uiso 1 1 d R . .
H10B H 0.9719 0.6119 0.5476 0.061 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0561(3) 0.0459(3) 0.0106(2) -0.0006(3) -0.00332(19) -0.0023(3)
Ag2 0.0442(2) 0.0362(2) 0.01108(19) 0.0005(3) -0.00366(16) -0.0012(3)
Ag3 0.0452(2) 0.0274(2) 0.0114(2) -0.0005(3) -0.00504(16) 0.0012(3)
C1 0.038(3) 0.025(3) 0.021(3) -0.004(2) 0.003(2) -0.002(3)
C2 0.031(3) 0.024(3) 0.021(3) 0.006(2) -0.002(2) 0.008(3)
C3 0.016(2) 0.027(4) 0.014(3) 0.001(2) -0.001(2) -0.0032(19)
C4 0.022(3) 0.024(3) 0.016(3) -0.001(2) 0.003(2) -0.001(2)
C5 0.026(3) 0.032(3) 0.019(3) 0.002(3) 0.001(2) -0.002(3)
C6 0.043(3) 0.023(3) 0.013(3) 0.004(2) 0.003(2) 0.002(3)
C7 0.029(3) 0.019(3) 0.015(3) 0.004(2) -0.003(2) -0.001(2)
C8 0.020(2) 0.022(3) 0.009(3) 0.000(2) -0.0034(19) 0.003(2)
C9 0.025(3) 0.020(3) 0.018(3) 0.001(2) -0.001(2) 0.003(2)
C10 0.027(3) 0.026(3) 0.019(3) -0.003(2) 0.002(2) -0.002(2)
C11 0.039(3) 0.022(3) 0.013(3) -0.006(2) -0.001(2) 0.004(2)
C12 0.030(3) 0.017(3) 0.019(3) 0.002(2) 0.003(2) 0.004(2)
C13 0.019(2) 0.025(3) 0.011(2) 0.002(3) -0.0009(18) 0.000(3)
C14 0.026(3) 0.026(3) 0.014(3) -0.004(2) 0.001(2) 0.000(2)
C15 0.027(3) 0.022(3) 0.018(3) 0.005(2) 0.000(2) 0.004(2)
C16 0.031(3) 0.023(3) 0.018(3) -0.006(2) 0.001(2) -0.002(2)
C17 0.036(3) 0.018(3) 0.017(3) 0.000(2) 0.001(2) 0.004(2)
C18 0.020(2) 0.023(3) 0.017(3) -0.001(3) 0.0059(19) 0.001(3)
C19 0.038(3) 0.013(3) 0.017(3) -0.002(2) -0.005(2) -0.001(2)
C20 0.043(3) 0.021(3) 0.016(3) 0.001(2) 0.007(3) -0.004(3)
C21 0.027(3) 0.022(3) 0.015(3) 0.002(2) -0.002(2) 0.002(2)
C22 0.031(3) 0.016(3) 0.019(3) -0.005(2) 0.002(2) -0.003(2)
C23 0.018(2) 0.025(4) 0.017(3) -0.002(2) 0.002(2) -0.004(2)
C24 0.027(3) 0.021(3) 0.021(3) 0.002(2) 0.000(2) 0.003(2)
C25 0.039(3) 0.026(3) 0.010(3) -0.002(2) -0.003(2) 0.000(3)
C26 0.049(3) 0.020(3) 0.011(3) -0.001(2) 0.005(3) -0.010(3)
C27 0.039(3) 0.022(3) 0.016(3) -0.004(2) 0.000(2) -0.013(3)
C28 0.016(2) 0.025(5) 0.022(3) 0.004(2) 0.002(2) 0.0010(18)
C29 0.024(3) 0.024(3) 0.018(3) 0.000(2) -0.004(2) -0.003(2)
C30 0.040(3) 0.026(3) 0.022(3) -0.002(3) 0.004(3) -0.006(3)
C31 0.026(3) 0.027(3) 0.005(2) 0.004(2) -0.002(2) 0.001(2)
C32 0.018(2) 0.022(3) 0.017(3) -0.002(2) 0.002(2) -0.0034(19)
C33 0.030(3) 0.020(3) 0.024(3) 0.003(2) 0.006(2) -0.003(2)
C34 0.048(3) 0.026(3) 0.014(3) 0.006(2) 0.005(2) 0.001(3)
C35 0.028(3) 0.025(3) 0.017(3) -0.002(2) 0.001(2) -0.001(2)
C36 0.033(3) 0.017(3) 0.023(3) 0.002(2) 0.004(2) -0.002(2)
N1 0.030(2) 0.025(3) 0.025(3) -0.003(2) 0.006(2) -0.0019(18)
N2 0.030(2) 0.030(2) 0.015(2) 0.001(3) -0.0022(17) 0.006(3)
N3 0.029(2) 0.025(2) 0.012(2) 0.000(3) -0.0010(17) -0.001(3)
N4 0.033(2) 0.027(2) 0.011(2) -0.002(3) -0.0030(17) -0.002(3)
N5 0.030(2) 0.025(2) 0.014(2) -0.001(3) 0.0010(17) -0.003(3)
N6 0.027(2) 0.029(3) 0.015(3) -0.004(3) -0.001(2) -0.001(2)
N9 0.021(2) 0.033(3) 0.014(2) -0.006(2) -0.0002(17) -0.007(2)
O1W 0.038(2) 0.032(3) 0.028(2) -0.0034(19) 0.009(2) -0.0006(19)
O1 0.0271(19) 0.026(2) 0.025(2) -0.0026(16) -0.0026(16) -0.0072(17)
O2W 0.031(2) 0.036(3) 0.033(2) -0.002(2) 0.0034(19) -0.0013(19)
O2 0.031(2) 0.025(2) 0.030(2) -0.0052(17) -0.0011(16) 0.0116(16)
O3W 0.058(3) 0.033(3) 0.036(3) 0.005(2) 0.011(2) 0.005(2)
O3 0.0241(18) 0.051(2) 0.0208(19) 0.0005(18) 0.0048(14) -0.0030(17)
O4 0.0230(18) 0.058(3) 0.0168(18) -0.0018(19) 0.0004(15) -0.008(2)
O4W 0.043(2) 0.034(2) 0.028(2) 0.005(2) 0.0073(18) 0.003(2)
O5 0.046(2) 0.014(2) 0.030(2) -0.0037(17) 0.0098(19) 0.0003(18)
O5W 0.040(2) 0.038(3) 0.035(2) 0.009(2) 0.0087(18) 0.000(2)
O6W 0.0272(18) 0.043(3) 0.0191(19) -0.0001(19) 0.0011(15) 0.0057(19)
O6 0.0245(18) 0.043(2) 0.022(2) 0.0029(18) 0.0019(15) 0.0014(18)
O7W 0.043(2) 0.033(3) 0.024(2) 0.0076(19) -0.0005(19) 0.000(2)
O7 0.0307(19) 0.041(2) 0.020(2) -0.001(2) 0.0000(16) 0.000(2)
O8W 0.033(2) 0.062(3) 0.025(2) 0.005(2) 0.0001(16) 0.005(2)
O8 0.0198(17) 0.043(2) 0.027(2) 0.0010(19) 0.0002(15) -0.0002(17)
O9W 0.038(2) 0.210(8) 0.024(3) 0.000(4) 0.007(2) 0.001(4)
O10W 0.041(2) 0.078(4) 0.034(3) 0.018(2) 0.007(2) -0.002(2)

_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 2.138(6) . y
Ag1 N6 2.141(5) 1_658 y
Ag2 N3 2.163(4) . y
Ag2 N2 2.173(4) . y
Ag2 O2 2.659(4) 1_556 y
Ag3 N5 2.193(4) . y
Ag3 N4 2.192(4) . y
Ag3 O1 2.579(4) . y
Ag3 O3W 2.708(5) 1_557 y
C1 N1 1.352(7) . ?
C1 C2 1.365(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.398(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.387(7) . ?
C3 C8 1.472(8) . ?
C4 C5 1.375(7) . ?
C4 H4A 0.9300 . ?
C5 N1 1.334(7) . ?
C5 H5A 0.9300 . ?
C6 N2 1.338(9) . ?
C6 C7 1.375(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.406(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.403(8) . ?
C9 C10 1.366(7) . ?
C9 H9A 0.9300 . ?
C10 N2 1.349(8) . ?
C10 H10A 0.9300 . ?
C11 N3 1.342(8) . ?
C11 C12 1.369(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.406(8) . ?
C13 C18 1.475(7) . ?
C14 C15 1.370(7) . ?
C14 H14A 0.9300 . ?
C15 N3 1.351(8) . ?
C15 H15A 0.9300 . ?
C16 N4 1.341(8) . ?
C16 C17 1.374(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.384(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.401(8) . ?
C19 C20 1.370(8) . ?
C19 H19A 0.9300 . ?
C20 N4 1.353(8) . ?
C20 H20A 0.9300 . ?
C21 N5 1.348(8) . ?
C21 C22 1.380(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.388(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.398(7) . ?
C23 C28 1.482(8) . ?
C24 C25 1.379(7) . ?
C24 H24A 0.9300 . ?
C25 N5 1.340(8) . ?
C25 H25A 0.9300 . ?
C26 N6 1.350(7) . ?
C26 C27 1.385(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.392(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.406(7) . ?
C29 C30 1.366(8) . ?
C29 H29A 0.9300 . ?
C30 N6 1.342(8) . ?
C30 H30A 0.9300 . ?
C31 O2 1.250(6) . ?
C31 O1 1.261(6) . ?
C31 C32 1.554(8) . ?
C32 N9 1.452(6) . ?
C32 C33 1.536(7) . ?
C32 H32A 0.9800 . ?
C33 O5 1.427(7) . ?
C33 C34 1.524(7) . ?
C33 H33A 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O3 1.259(5) . ?
C35 O4 1.277(6) . ?
C35 N9 1.387(6) . ?
C36 O8 1.258(6) . y
C36 O7 1.263(6) . y
C36 O6 1.361(5) . y
N6 Ag1 2.141(5) 1_452 ?
N9 H9B 0.8600 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WB 0.8499 . ?
O4W H4WA 0.8501 . ?
O5 H5B 0.8200 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
O6 H6B 0.8200 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8500 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8501 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8499 . ?
O10W H10C 0.8500 . ?
O10W H10B 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
N1 Ag1 N6 167.1(2) . 1_658 y
N3 Ag2 N2 174.99(19) . . y
N3 Ag2 O2 90.59(19) . 1_556 y
N2 Ag2 O2 87.6(2) . 1_556 y
N5 Ag3 N4 171.54(18) . . y
N5 Ag3 O1 86.42(19) . . y
N4 Ag3 O1 91.3(2) . . y
N5 Ag3 O3W 92.34(18) . 1_557 y
N4 Ag3 O3W 95.61(19) . 1_557 y
O1 Ag3 O3W 125.73(13) . 1_557 y
N1 C1 C2 123.8(5) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C8 122.6(5) . . ?
C2 C3 C8 120.1(5) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 124.1(6) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
N2 C6 C7 123.6(5) . . ?
N2 C6 H6A 118.2 . . ?
C7 C6 H6A 118.2 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 116.3(5) . . ?
C9 C8 C3 122.2(5) . . ?
C7 C8 C3 121.5(5) . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
N2 C10 C9 122.6(6) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N3 C11 C12 123.7(5) . . ?
N3 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 116.9(5) . . ?
C12 C13 C18 122.6(6) . . ?
C14 C13 C18 120.5(5) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
N3 C15 C14 122.9(5) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
N4 C16 C17 124.0(5) . . ?
N4 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 116.4(5) . . ?
C17 C18 C13 122.5(6) . . ?
C19 C18 C13 121.0(6) . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N4 C20 C19 123.4(6) . . ?
N4 C20 H20A 118.3 . . ?
C19 C20 H20A 118.3 . . ?
N5 C21 C22 123.4(5) . . ?
N5 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 117.4(5) . . ?
C22 C23 C28 122.5(5) . . ?
C24 C23 C28 120.2(5) . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
N5 C25 C24 124.0(5) . . ?
N5 C25 H25A 118.0 . . ?
C24 C25 H25A 118.0 . . ?
N6 C26 C27 122.2(5) . . ?
N6 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C29 117.7(5) . . ?
C27 C28 C23 121.4(5) . . ?
C29 C28 C23 120.9(4) . . ?
C30 C29 C28 118.6(6) . . ?
C30 C29 H29A 120.7 . . ?
C28 C29 H29A 120.7 . . ?
N6 C30 C29 124.2(6) . . ?
N6 C30 H30A 117.9 . . ?
C29 C30 H30A 117.9 . . ?
O2 C31 O1 125.5(6) . . ?
O2 C31 C32 117.8(5) . . ?
O1 C31 C32 116.6(5) . . ?
N9 C32 C33 111.2(4) . . ?
N9 C32 C31 111.0(4) . . ?
C33 C32 C31 109.7(4) . . ?
N9 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
O5 C33 C34 111.1(5) . . ?
O5 C33 C32 109.3(4) . . ?
C34 C33 C32 112.6(4) . . ?
O5 C33 H33A 107.9 . . ?
C34 C33 H33A 107.9 . . ?
C32 C33 H33A 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 O4 124.6(4) . . ?
O3 C35 N9 119.6(4) . . ?
O4 C35 N9 115.7(4) . . ?
O8 C36 O7 126.9(4) . . ?
O8 C36 O6 114.0(4) . . ?
O7 C36 O6 119.2(4) . . ?
C5 N1 C1 116.2(5) . . ?
C5 N1 Ag1 125.2(4) . . ?
C1 N1 Ag1 118.6(4) . . ?
C6 N2 C10 117.5(4) . . ?
C6 N2 Ag2 118.4(5) . . ?
C10 N2 Ag2 124.1(5) . . ?
C11 N3 C15 116.9(4) . . ?
C11 N3 Ag2 121.0(4) . . ?
C15 N3 Ag2 121.7(4) . . ?
C16 N4 C20 116.1(4) . . ?
C16 N4 Ag3 121.8(5) . . ?
C20 N4 Ag3 121.6(5) . . ?
C25 N5 C21 116.5(4) . . ?
C25 N5 Ag3 120.3(4) . . ?
C21 N5 Ag3 123.2(4) . . ?
C30 N6 C26 117.5(5) . . ?
C30 N6 Ag1 122.1(4) . 1_452 ?
C26 N6 Ag1 120.4(4) . 1_452 ?
C35 N9 C32 124.0(4) . . ?
C35 N9 H9B 118.0 . . ?
C32 N9 H9B 118.0 . . ?
H1WA O1W H1WB 108.1 . . ?
C31 O1 Ag3 132.1(4) . . ?
H2WA O2W H2WB 108.2 . . ?
H3WA O3W H3WB 108.2 . . ?
H4WB O4W H4WA 110.1 . . ?
C33 O5 H5B 109.5 . . ?
H5WA O5W H5WB 107.0 . . ?
H6WA O6W H6WB 108.3 . . ?
C36 O6 H6B 109.5 . . ?
H7WA O7W H7WB 110.1 . . ?
H8WA O8W H8WB 108.0 . . ?
H9WA O9W H9WB 108.1 . . ?
H10C O10W H10B 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9B O7 0.86 2.19 3.028(5) 165.2 1_655
O10W H10C O5W 0.85 2.08 2.917(6) 166.3 1_655
O1W H1WA O2 0.85 1.85 2.681(5) 167.1 1_455
O6 H6B O4 0.82 1.76 2.557(5) 164.2 1_455
O1W H1WB O7 0.85 1.96 2.793(6) 166.8 .
O2W H2WA O1 0.85 1.86 2.702(5) 173.9 .
O2W H2WB O6W 0.85 1.94 2.787(6) 174.0 .
O3W H3WA O5W 0.85 2.04 2.891(6) 173.8 2_644
O3W H3WB O7 0.85 2.04 2.891(6) 173.6 2_643
O5 H5B O7W 0.82 2.11 2.924(6) 174.5 .
O6W H6WA O3 0.85 1.87 2.720(5) 176.1 .
O6W H6WB O8 0.85 1.82 2.664(5) 176.3 .
O7W H7WA O4W 0.85 2.16 2.947(6) 153.7 1_554
O7W H7WB O6W 0.85 1.94 2.788(6) 175.3 .
O8W H8WA O8 0.85 2.01 2.838(5) 165.4 .
O8W H8WB O9W 0.85 1.89 2.717(5) 164.9 .
O9W H9WA O3 0.85 1.92 2.756(5) 167.9 .
O9W H9WB O10W 0.85 1.95 2.790(6) 168.0 .
O10W H10B O4 0.85 1.95 2.780(5) 166.1 .
O4W H4WB O8W 0.85 1.89 2.714(5) 162.3 .
O4W H4WA O2W 0.85 1.99 2.807(6) 160.3 1_556
O5W H5WA O1W 0.85 1.94 2.777(6) 169.9 1_556
O5W H5WB O4W 0.85 1.96 2.800(5) 171.6 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.108