#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4510449
loop_
_publ_author_name
'Han, Lu-Lu'
'Zhang, Xi-Ying'
'Chen, Jiang-Shan'
'Li, Zhong-Hui'
'Sun, Dao-Feng'
'Wang, Xing-Po'
'Sun, Di'
_publ_section_title
;
 Silver(I)/Bipyrazole/Dicarboxylate Interpenetrated Coordination Networks:
 Spontaneous Chiral Resolution, Modulation of Topologies, Water Clusters,
 and Photoluminescences
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2230
_journal_paper_doi               10.1021/cg401805x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C39 H63 Ag2 N12 O7.5'
_chemical_formula_weight         1035.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.813(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.034(14)
_cell_length_b                   10.387(4)
_cell_length_c                   30.465(13)
_cell_measurement_temperature    298(2)
_cell_volume                     10142(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.9219
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8929
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                4828
_reflns_number_total             8929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401805x_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510442--4510449.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C39 H63 Ag2 N12 O7.50'
_cod_database_code               4510449
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'
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
Ag1 Ag 0.392506(17) -0.07006(5) 0.31401(2) 0.0610(2) Uani 1 1 d .
Ag2 Ag 0.274985(17) 0.72023(5) 0.39775(2) 0.0620(2) Uani 1 1 d .
C1 C 0.3773(2) -0.1175(8) 0.4341(3) 0.084(2) Uani 1 1 d .
H1A H 0.3848 -0.0351 0.4494 0.126 Uiso 1 1 calc R
H1B H 0.3671 -0.1719 0.4526 0.126 Uiso 1 1 calc R
H1C H 0.3559 -0.1067 0.4025 0.126 Uiso 1 1 calc R
C2 C 0.4149(2) -0.1785(6) 0.4308(3) 0.0535(17) Uani 1 1 d .
C3 C 0.4486(2) -0.2398(6) 0.4680(2) 0.0476(16) Uani 1 1 d .
C4 C 0.4746(2) -0.2787(6) 0.4461(3) 0.0554(18) Uani 1 1 d .
C5 C 0.5153(2) -0.3479(8) 0.4667(3) 0.081(2) Uani 1 1 d .
H5A H 0.5105 -0.4390 0.4627 0.121 Uiso 1 1 calc R
H5B H 0.5292 -0.3283 0.5003 0.121 Uiso 1 1 calc R
H5C H 0.5324 -0.3209 0.4506 0.121 Uiso 1 1 calc R
C6 C 0.3977(2) -0.4320(7) 0.5085(3) 0.071(2) Uani 1 1 d .
H6A H 0.3961 -0.4995 0.5292 0.106 Uiso 1 1 calc R
H6B H 0.4023 -0.4687 0.4821 0.106 Uiso 1 1 calc R
H6C H 0.3720 -0.3843 0.4965 0.106 Uiso 1 1 calc R
C7 C 0.4330(2) -0.3437(6) 0.5361(3) 0.0550(18) Uani 1 1 d .
C8 C 0.4545(2) -0.2581(6) 0.5182(2) 0.0491(17) Uani 1 1 d .
C9 C 0.4836(2) -0.1966(6) 0.5589(2) 0.0587(19) Uani 1 1 d .
C10 C 0.5146(3) -0.0943(8) 0.5632(3) 0.102(3) Uani 1 1 d .
H10A H 0.5191 -0.0424 0.5909 0.152 Uiso 1 1 calc R
H10B H 0.5043 -0.0413 0.5350 0.152 Uiso 1 1 calc R
H10C H 0.5405 -0.1333 0.5665 0.152 Uiso 1 1 calc R
C11 C 0.4236(2) 0.4428(6) 0.3691(3) 0.076(2) Uani 1 1 d .
H11A H 0.4522 0.4151 0.3814 0.113 Uiso 1 1 calc R
H11B H 0.4183 0.4852 0.3941 0.113 Uiso 1 1 calc R
H11C H 0.4184 0.5015 0.3430 0.113 Uiso 1 1 calc R
C12 C 0.3951(2) 0.3268(6) 0.3515(2) 0.0527(17) Uani 1 1 d .
C13 C 0.3581(2) 0.2972(6) 0.3552(2) 0.0494(16) Uani 1 1 d .
C14 C 0.3467(2) 0.1735(6) 0.3333(2) 0.0476(16) Uani 1 1 d .
C15 C 0.3079(2) 0.0964(6) 0.3258(3) 0.064(2) Uani 1 1 d .
H15A H 0.2861 0.1188 0.2954 0.096 Uiso 1 1 calc R
H15B H 0.2989 0.1154 0.3510 0.096 Uiso 1 1 calc R
H15C H 0.3139 0.0062 0.3261 0.096 Uiso 1 1 calc R
C16 C 0.3173(3) 0.5824(7) 0.3238(3) 0.083(3) Uani 1 1 d .
H16A H 0.2900 0.6189 0.3076 0.124 Uiso 1 1 calc R
H16B H 0.3242 0.5322 0.3016 0.124 Uiso 1 1 calc R
H16C H 0.3373 0.6503 0.3366 0.124 Uiso 1 1 calc R
C17 C 0.3178(2) 0.4986(6) 0.3636(2) 0.0539(17) Uani 1 1 d .
C18 C 0.33498(19) 0.3751(6) 0.3771(2) 0.0481(16) Uani 1 1 d .
C19 C 0.3275(2) 0.3426(6) 0.4166(3) 0.0528(17) Uani 1 1 d .
C20 C 0.3396(3) 0.2276(7) 0.4496(3) 0.076(2) Uani 1 1 d .
H20A H 0.3410 0.2521 0.4805 0.115 Uiso 1 1 calc R
H20B H 0.3664 0.1966 0.4526 0.115 Uiso 1 1 calc R
H20C H 0.3192 0.1608 0.4365 0.115 Uiso 1 1 calc R
C21 C 0.2121(2) 1.2025(7) 0.4069(3) 0.074(2) Uani 1 1 d .
H21A H 0.1858 1.1979 0.4096 0.110 Uiso 1 1 calc R
H21B H 0.2131 1.2790 0.3897 0.110 Uiso 1 1 calc R
H21C H 0.2343 1.2047 0.4384 0.110 Uiso 1 1 calc R
C22 C 0.2172(2) 1.0866(6) 0.3805(2) 0.0506(17) Uani 1 1 d .
C23 C 0.1972(2) 1.0504(6) 0.3326(2) 0.0467(16) Uani 1 1 d .
C24 C 0.2143(2) 0.9314(6) 0.3286(2) 0.0512(17) Uani 1 1 d .
C25 C 0.2048(2) 0.8454(7) 0.2861(2) 0.075(2) Uani 1 1 d .
H25A H 0.2228 0.8667 0.2704 0.113 Uiso 1 1 calc R
H25B H 0.1762 0.8571 0.2641 0.113 Uiso 1 1 calc R
H25C H 0.2092 0.7573 0.2964 0.113 Uiso 1 1 calc R
C26 C 0.2049(2) 1.3264(7) 0.2856(3) 0.069(2) Uani 1 1 d .
H26A H 0.2236 1.2872 0.2735 0.103 Uiso 1 1 calc R
H26B H 0.2189 1.3365 0.3197 0.103 Uiso 1 1 calc R
H26C H 0.1964 1.4093 0.2709 0.103 Uiso 1 1 calc R
C27 C 0.1673(2) 1.2425(6) 0.2740(2) 0.0460(16) Uani 1 1 d .
C28 C 0.16368(19) 1.1207(6) 0.2939(2) 0.0447(15) Uani 1 1 d .
C29 C 0.1231(2) 1.0849(6) 0.2701(2) 0.0484(16) Uani 1 1 d .
C30 C 0.0993(2) 0.9688(7) 0.2756(3) 0.072(2) Uani 1 1 d .
H30A H 0.1014 0.9648 0.3080 0.107 Uiso 1 1 calc R
H30B H 0.1110 0.8920 0.2685 0.107 Uiso 1 1 calc R
H30C H 0.0705 0.9759 0.2539 0.107 Uiso 1 1 calc R
C31 C 0.3039(2) 0.8413(9) 0.5109(3) 0.064(2) Uani 1 1 d .
C32 C 0.3268(4) 0.8116(10) 0.5644(3) 0.119(4) Uani 1 1 d .
H32A H 0.3172 0.7289 0.5708 0.142 Uiso 1 1 calc R
H32B H 0.3564 0.8036 0.5719 0.142 Uiso 1 1 calc R
C33 C 0.3216(4) 0.9026(12) 0.5951(4) 0.155(4) Uani 1 1 d U
H33A H 0.2919 0.9123 0.5866 0.187 Uiso 1 1 calc R
H33B H 0.3318 0.9845 0.5890 0.187 Uiso 1 1 calc R
C34 C 0.3433(3) 0.8760(13) 0.6505(4) 0.164(3) Uani 1 1 d DU
H34A H 0.3300 0.9285 0.6667 0.197 Uiso 1 1 calc R
H34B H 0.3390 0.7865 0.6564 0.197 Uiso 1 1 calc R
C35 C 0.3865(3) 0.9024(12) 0.6704(4) 0.150(3) Uani 1 1 d DU
H35A H 0.3992 0.8515 0.6531 0.179 Uiso 1 1 calc R
H35B H 0.3981 0.8724 0.7034 0.179 Uiso 1 1 calc R
C36 C 0.4000(3) 1.0424(11) 0.6703(4) 0.129(3) Uani 1 1 d U
H36A H 0.3843 1.0817 0.6393 0.155 Uiso 1 1 calc R
H36B H 0.3952 1.0913 0.6947 0.155 Uiso 1 1 calc R
C37 C 0.4465(3) 1.0413(11) 0.6807(4) 0.119(3) Uani 1 1 d U
H37A H 0.4615 1.0022 0.7119 0.143 Uiso 1 1 calc R
H37B H 0.4507 0.9876 0.6570 0.143 Uiso 1 1 calc R
C38 C 0.4641(2) 1.1675(8) 0.6803(3) 0.083(3) Uani 1 1 d .
H38A H 0.4636 1.2148 0.7076 0.100 Uiso 1 1 calc R
H38B H 0.4452 1.2116 0.6517 0.100 Uiso 1 1 calc R
C39 C 0.5081(2) 1.1798(8) 0.6818(2) 0.0553(18) Uani 1 1 d .
N1 N 0.41958(18) -0.1802(5) 0.38968(19) 0.0553(14) Uani 1 1 d .
N2 N 0.45658(19) -0.2423(5) 0.4007(2) 0.0585(15) Uani 1 1 d .
H2 H 0.4672 -0.2564 0.3801 0.070 Uiso 1 1 calc R
N3 N 0.4787(2) -0.2451(5) 0.5973(2) 0.0707(18) Uani 1 1 d .
H3 H 0.4932 -0.2221 0.6264 0.085 Uiso 1 1 calc R
N4 N 0.44767(18) -0.3353(6) 0.5840(2) 0.0610(15) Uani 1 1 d .
N5 N 0.37502(17) 0.1327(5) 0.31848(19) 0.0523(14) Uani 1 1 d .
N6 N 0.40399(17) 0.2277(5) 0.3292(2) 0.0531(14) Uani 1 1 d .
H6 H 0.4256 0.2246 0.3225 0.064 Uiso 1 1 calc R
N7 N 0.30004(17) 0.5366(5) 0.3929(2) 0.0576(15) Uani 1 1 d .
N8 N 0.30590(16) 0.4402(5) 0.4247(2) 0.0557(15) Uani 1 1 d .
H8 H 0.2970 0.4410 0.4472 0.067 Uiso 1 1 calc R
N9 N 0.24352(16) 0.8967(5) 0.37256(18) 0.0508(14) Uani 1 1 d .
N10 N 0.24406(16) 0.9920(5) 0.40315(18) 0.0537(14) Uani 1 1 d .
H10 H 0.2597 0.9920 0.4334 0.064 Uiso 1 1 calc R
N11 N 0.10386(16) 1.1776(5) 0.23803(18) 0.0522(14) Uani 1 1 d .
H11 H 0.0779 1.1754 0.2188 0.063 Uiso 1 1 calc R
N12 N 0.12995(16) 1.2746(5) 0.23959(18) 0.0487(13) Uani 1 1 d .
O1 O 0.29912(18) 0.7466(6) 0.48391(19) 0.0869(17) Uani 1 1 d .
O1W O 0.28436(17) 0.4970(5) 0.49863(19) 0.0934(18) Uani 1 1 d .
H1WA H 0.2609 0.5027 0.5006 0.112 Uiso 1 1 d R
H1WB H 0.2916 0.5720 0.4939 0.112 Uiso 1 1 d R
O2W O 0.5000 0.6786(6) 0.7500 0.072(2) Uani 1 2 d S
H2W H 0.4890 0.6202 0.7292 0.086 Uiso 1 1 d R
O2 O 0.29283(16) 0.9531(5) 0.49671(18) 0.0775(15) Uani 1 1 d .
O3 O 0.51917(13) 1.2936(4) 0.67619(16) 0.0559(12) Uani 1 1 d .
O3W O 0.52913(13) 0.8261(4) 0.69398(15) 0.0583(12) Uani 1 1 d .
H3WA H 0.5192 0.7923 0.7125 0.070 Uiso 1 1 d R
H3WB H 0.5277 0.9075 0.6957 0.070 Uiso 1 1 d R
O4 O 0.53116(15) 1.0840(5) 0.68882(18) 0.0686(14) Uani 1 1 d .
O4W O 0.46994(18) 0.5146(5) 0.67052(18) 0.0928(18) Uani 1 1 d .
H4WA H 0.4689 0.5587 0.6466 0.111 Uiso 1 1 d R
H4WB H 0.4856 0.4496 0.6740 0.111 Uiso 1 1 d R
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'
Ag Ag -0.8971 1.1015 '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'
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
N12 Ag1 N5 135.89(19) 4_535 .
N12 Ag1 N1 104.31(18) 4_535 .
N5 Ag1 N1 113.99(19) . .
N9 Ag2 N7 156.8(2) . .
N9 Ag2 O1 101.4(2) . .
N7 Ag2 O1 101.7(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 111.5(6) . .
N1 C2 C1 121.0(6) . .
C3 C2 C1 127.5(7) . .
C4 C3 C2 104.2(6) . .
C4 C3 C8 128.1(6) . .
C2 C3 C8 127.6(6) . .
N2 C4 C3 106.9(6) . .
N2 C4 C5 123.3(7) . .
C3 C4 C5 129.8(7) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 C8 110.5(6) . .
N4 C7 C6 121.2(7) . .
C8 C7 C6 128.3(7) . .
C9 C8 C7 105.0(6) . .
C9 C8 C3 127.4(6) . .
C7 C8 C3 127.6(6) . .
N3 C9 C8 107.2(6) . .
N3 C9 C10 122.4(6) . .
C8 C9 C10 130.5(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N6 C12 C13 106.8(5) . .
N6 C12 C11 122.3(6) . .
C13 C12 C11 130.8(6) . .
C12 C13 C14 104.9(6) . .
C12 C13 C18 128.1(6) . .
C14 C13 C18 127.1(6) . .
N5 C14 C13 110.1(6) . .
N5 C14 C15 122.2(6) . .
C13 C14 C15 127.6(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N7 C17 C18 109.5(6) . .
N7 C17 C16 121.0(6) . .
C18 C17 C16 129.5(6) . .
C19 C18 C17 105.6(5) . .
C19 C18 C13 126.4(6) . .
C17 C18 C13 127.9(6) . .
N8 C19 C18 107.3(6) . .
N8 C19 C20 120.2(6) . .
C18 C19 C20 132.5(6) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N10 C22 C23 107.0(5) . .
N10 C22 C21 121.5(6) . .
C23 C22 C21 131.5(6) . .
C22 C23 C24 106.1(5) . .
C22 C23 C28 127.2(6) . .
C24 C23 C28 126.7(6) . .
N9 C24 C23 109.1(5) . .
N9 C24 C25 120.5(6) . .
C23 C24 C25 130.4(6) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N12 C27 C28 109.0(5) . .
N12 C27 C26 121.7(5) . .
C28 C27 C26 129.3(6) . .
C29 C28 C27 105.5(5) . .
C29 C28 C23 127.8(5) . .
C27 C28 C23 126.7(6) . .
N11 C29 C28 107.5(5) . .
N11 C29 C30 121.1(6) . .
C28 C29 C30 131.4(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O2 C31 O1 124.5(7) . .
O2 C31 C32 120.9(8) . .
O1 C31 C32 114.6(8) . .
C33 C32 C31 115.2(9) . .
C33 C32 H32A 108.5 . .
C31 C32 H32A 108.5 . .
C33 C32 H32B 108.5 . .
C31 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C32 C33 C34 117.7(12) . .
C32 C33 H33A 107.9 . .
C34 C33 H33A 107.9 . .
C32 C33 H33B 107.9 . .
C34 C33 H33B 107.9 . .
H33A C33 H33B 107.2 . .
C35 C34 C33 113.3(11) . .
C35 C34 H34A 108.9 . .
C33 C34 H34A 108.9 . .
C35 C34 H34B 108.9 . .
C33 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C34 C35 C36 117.5(11) . .
C34 C35 H35A 107.9 . .
C36 C35 H35A 107.9 . .
C34 C35 H35B 107.9 . .
C36 C35 H35B 107.9 . .
H35A C35 H35B 107.2 . .
C37 C36 C35 107.2(9) . .
C37 C36 H36A 110.3 . .
C35 C36 H36A 110.3 . .
C37 C36 H36B 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.5 . .
C38 C37 C36 114.3(9) . .
C38 C37 H37A 108.7 . .
C36 C37 H37A 108.7 . .
C38 C37 H37B 108.7 . .
C36 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
C37 C38 C39 120.1(7) . .
C37 C38 H38A 107.3 . .
C39 C38 H38A 107.3 . .
C37 C38 H38B 107.3 . .
C39 C38 H38B 107.3 . .
H38A C38 H38B 106.9 . .
O4 C39 O3 123.6(6) . .
O4 C39 C38 120.9(7) . .
O3 C39 C38 115.4(7) . .
C2 N1 N2 104.1(5) . .
C2 N1 Ag1 138.5(5) . .
N2 N1 Ag1 115.4(4) . .
C4 N2 N1 113.3(6) . .
C4 N2 H2 123.3 . .
N1 N2 H2 123.3 . .
C9 N3 N4 111.4(6) . .
C9 N3 H3 124.3 . .
N4 N3 H3 124.3 . .
C7 N4 N3 106.0(5) . .
C14 N5 N6 106.1(5) . .
C14 N5 Ag1 126.4(4) . .
N6 N5 Ag1 120.5(4) . .
C12 N6 N5 112.1(5) . .
C12 N6 H6 123.9 . .
N5 N6 H6 123.9 . .
C17 N7 N8 106.5(5) . .
C17 N7 Ag2 128.8(5) . .
N8 N7 Ag2 124.1(4) . .
C19 N8 N7 111.1(6) . .
C19 N8 H8 124.4 . .
N7 N8 H8 124.4 . .
N10 N9 C24 106.1(5) . .
N10 N9 Ag2 121.5(4) . .
C24 N9 Ag2 131.2(4) . .
C22 N10 N9 111.6(5) . .
C22 N10 H10 124.2 . .
N9 N10 H10 124.2 . .
C29 N11 N12 112.1(5) . .
C29 N11 H11 123.9 . .
N12 N11 H11 123.9 . .
C27 N12 N11 105.9(5) . .
C27 N12 Ag1 134.6(4) . 4_565
N11 N12 Ag1 119.2(4) . 4_565
C31 O1 Ag2 134.1(5) . .
H1WA O1W H1WB 108.2 . .
H3WA O3W H3WB 108.7 . .
H4WA O4W H4WB 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N12 2.203(5) 4_535
Ag1 N5 2.213(5) .
Ag1 N1 2.399(5) .
Ag2 N9 2.117(5) .
Ag2 N7 2.130(5) .
Ag2 O1 2.426(6) .
C1 C2 1.501(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.329(8) .
C2 C3 1.415(9) .
C3 C4 1.388(9) .
C3 C8 1.473(9) .
C4 N2 1.325(8) .
C4 C5 1.490(9) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.496(9) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N4 1.342(8) .
C7 C8 1.408(9) .
C8 C9 1.400(9) .
C9 N3 1.347(8) .
C9 C10 1.488(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.519(9) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N6 1.337(7) .
C12 C13 1.381(9) .
C13 C14 1.427(8) .
C13 C18 1.480(8) .
C14 N5 1.316(8) .
C14 C15 1.514(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.486(9) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N7 1.337(8) .
C17 C18 1.406(8) .
C18 C19 1.374(9) .
C19 N8 1.345(7) .
C19 C20 1.507(9) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.499(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N10 1.342(7) .
C22 C23 1.392(8) .
C23 C24 1.398(8) .
C23 C28 1.479(8) .
C24 N9 1.365(7) .
C24 C25 1.498(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.500(9) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N12 1.346(7) .
C27 C28 1.430(8) .
C28 C29 1.362(8) .
C29 N11 1.342(7) .
C29 C30 1.513(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O2 1.245(9) .
C31 O1 1.249(9) .
C31 C32 1.531(11) .
C32 C33 1.393(15) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.570(15) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.414(8) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.530(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.526(12) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.451(11) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.532(10) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O4 1.244(8) .
C39 O3 1.277(8) .
N1 N2 1.363(7) .
N2 H2 0.8600 .
N3 N4 1.366(7) .
N3 H3 0.8600 .
N5 N6 1.357(7) .
N6 H6 0.8600 .
N7 N8 1.351(7) .
N8 H8 0.8600 .
N9 N10 1.354(7) .
N10 H10 0.8600 .
N11 N12 1.348(6) .
N11 H11 0.8600 .
N12 Ag1 2.203(5) 4_565
O1W H1WA 0.8499 .
O1W H1WB 0.8501 .
O2W H2W 0.8500 .
O3W H3WA 0.8504 .
O3W H3WB 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8501 .
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
N2 H2 O3 0.86 1.99 2.845(7) 169.4 5_666
N3 H3 O3W 0.86 1.99 2.853(7) 177.2 1_545
N6 H6 O3W 0.86 1.92 2.764(7) 166.2 5_666
N8 H8 O1W 0.86 1.88 2.713(7) 161.6 .
N10 H10 O2 0.86 1.85 2.697(7) 167.4 .
N11 H11 O3 0.86 1.97 2.816(7) 169.0 8_475
O1W H1WA O2 0.85 1.97 2.813(8) 170.4 7_566
O1W H1WB O1 0.85 1.87 2.717(8) 170.3 .
O2W H2W O4W 0.85 1.97 2.795(6) 163.9 .
O3W H3WA O2W 0.85 1.94 2.776(5) 166.8 .
O3W H3WB O4 0.85 1.86 2.687(7) 165.7 .
O4W H4WA N4 0.85 2.06 2.884(7) 162.8 1_565
O4W H4WA N3 0.85 2.63 3.443(8) 159.4 1_565
O4W H4WB O3 0.85 1.99 2.834(7) 174.8 1_545
