#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338150.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_4338150
loop_
_publ_author_name
'Bassanetti, Irene'
'Twist, Christina P.'
'Kim, Myung-Gil'
'Seyam, Afif M.'
'Bazzi, Hassan S.'
'Wang, Q. Jane'
'Chung, Yip-Wah'
'Marchió, Luciano'
'Delferro, Massimiliano'
'Marks, Tobin J.'
_publ_section_title
;
 Synthesis and characterization of silver(i) pyrazolylmethylpyridine
 complexes and their implementation as metallic silver thin film
 precursors.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4629
_journal_page_last               4638
_journal_paper_doi               10.1021/ic500321w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H38 Ag2 N8 O8, 0.5(O H2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C28.5 H40 Ag2 Cl N8 O8.5'
_chemical_formula_weight         881.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.122(4)
_cell_angle_beta                 105.492(5)
_cell_angle_gamma                94.630(4)
_cell_formula_units_Z            2
_cell_length_a                   10.585(3)
_cell_length_b                   11.735(3)
_cell_length_c                   16.013(4)
_cell_measurement_reflns_used    8571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      1.41
_cell_volume                     1792.3(8)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20955
_diffrn_reflns_theta_full        25.88
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0560
_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)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                3608
_reflns_number_total             6934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500321w_si_002.cif
_cod_data_source_block           ib226dh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4338146--4338151.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H40 Ag2 Cl N8 O8.50'
_cod_database_code               4338150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_group
Ag1 Ag 0.00677(5) 0.39648(5) 0.35429(3) 0.0715(2) Uani 1 1 d . .
Ag2 Ag -0.01343(5) 0.06082(5) 0.15662(4) 0.0745(2) Uani 1 1 d . .
N16 N 0.1003(5) 0.2368(4) 0.1709(3) 0.0568(13) Uani 1 1 d . .
N13 N 0.0703(5) 0.2289(4) 0.3764(3) 0.0548(12) Uani 1 1 d . .
N11 N -0.2330(5) 0.0209(4) 0.2471(3) 0.0584(13) Uani 1 1 d . .
O13 O 0.2149(5) -0.0498(4) 0.4558(3) 0.0820(14) Uani 1 1 d . .
N24 N -0.1302(5) 0.4569(4) 0.2550(3) 0.0577(13) Uani 1 1 d . .
C26 C 0.1304(6) 0.4356(6) 0.1620(4) 0.0606(16) Uani 1 1 d . .
O16 O 0.3522(5) 0.5372(5) 0.1927(4) 0.0902(15) Uani 1 1 d . .
N14 N -0.1635(5) 0.4088(4) 0.1604(3) 0.0566(13) Uani 1 1 d . .
C43 C 0.2540(6) 0.1419(6) 0.4378(4) 0.0582(16) Uani 1 1 d . .
N21 N -0.1795(5) -0.0322(5) 0.1795(4) 0.0665(14) Uani 1 1 d . .
C23 C 0.0290(6) 0.0305(5) 0.3865(4) 0.0564(15) Uani 1 1 d . .
O27 O 0.1138(6) 0.5947(6) 0.4996(4) 0.112(2) Uani 1 1 d . .
C15 C -0.1014(6) 0.3103(6) 0.1167(4) 0.0652(17) Uani 1 1 d . .
H15A H -0.1286 0.2956 0.0509 0.078 Uiso 1 1 calc R .
H15B H -0.1357 0.2369 0.1252 0.078 Uiso 1 1 calc R .
N17 N 0.2248(6) 0.6050(5) 0.4913(4) 0.0720(15) Uani 1 1 d . .
C33 C 0.1658(7) 0.0394(6) 0.4241(4) 0.0613(17) Uani 1 1 d . .
C16 C 0.0485(6) 0.3312(6) 0.1515(4) 0.0576(16) Uani 1 1 d . .
C31 C -0.3505(7) -0.0449(6) 0.2361(5) 0.0690(18) Uani 1 1 d . .
C13 C -0.0157(6) 0.1286(5) 0.3627(4) 0.0520(15) Uani 1 1 d . .
C14 C -0.2024(6) 0.5418(5) 0.2724(4) 0.0589(16) Uani 1 1 d . .
C11 C -0.2666(7) -0.1363(6) 0.1250(5) 0.0705(18) Uani 1 1 d . .
C12 C -0.1599(6) 0.1309(5) 0.3225(4) 0.0634(17) Uani 1 1 d . .
H12A H -0.2015 0.1446 0.3710 0.076 Uiso 1 1 calc R .
H12B H -0.1667 0.1993 0.3007 0.076 Uiso 1 1 calc R .
O28 O 0.1961(6) -0.0360(6) 0.2113(4) 0.1099(18) Uani 1 1 d . .
O18 O 0.1018(7) -0.0928(6) 0.0677(4) 0.134(3) Uani 1 1 d . .
C36 C 0.2667(7) 0.4403(6) 0.1907(4) 0.0665(18) Uani 1 1 d . .
C44 C -0.1971(7) 0.6122(6) 0.3699(4) 0.079(2) Uani 1 1 d . .
H44A H -0.2558 0.5663 0.3892 0.119 Uiso 1 1 calc R .
H44B H -0.2245 0.6889 0.3726 0.119 Uiso 1 1 calc R .
H44C H -0.1077 0.6262 0.4102 0.119 Uiso 1 1 calc R .
C24 C -0.2832(6) 0.5475(6) 0.1898(4) 0.0677(18) Uani 1 1 d . .
H24 H -0.3444 0.5993 0.1840 0.081 Uiso 1 1 calc R .
C34 C -0.2561(6) 0.4628(6) 0.1188(4) 0.0638(17) Uani 1 1 d . .
C46 C 0.3218(7) 0.3464(7) 0.2136(5) 0.0726(19) Uani 1 1 d . .
C63 C -0.0649(7) -0.0796(6) 0.3764(5) 0.080(2) Uani 1 1 d . .
H63A H -0.0874 -0.1369 0.3146 0.121 Uiso 1 1 calc R .
H63B H -0.1445 -0.0553 0.3887 0.121 Uiso 1 1 calc R .
H63C H -0.0229 -0.1170 0.4195 0.121 Uiso 1 1 calc R .
O17 O 0.2417(6) 0.5311(5) 0.4237(4) 0.117(2) Uani 1 1 d . .
C21 C -0.3724(7) -0.1464(7) 0.1578(5) 0.078(2) Uani 1 1 d . .
H21 H -0.4454 -0.2096 0.1322 0.093 Uiso 1 1 calc R .
O37 O 0.3140(6) 0.6872(5) 0.5477(4) 0.120(2) Uani 1 1 d . .
C53 C 0.2012(6) 0.2327(6) 0.4133(4) 0.0603(16) Uani 1 1 d . .
H53 H 0.2596 0.3024 0.4226 0.072 Uiso 1 1 calc R .
C56 C 0.2321(7) 0.2466(6) 0.2009(4) 0.0658(17) Uani 1 1 d . .
H56 H 0.2658 0.1813 0.2142 0.079 Uiso 1 1 calc R .
N18 N 0.1831(7) -0.1066(6) 0.1337(5) 0.0888(19) Uani 1 1 d . .
O38 O 0.2552(6) -0.1840(6) 0.1234(4) 0.128(2) Uani 1 1 d . .
C86 C 0.4725(7) 0.3495(8) 0.2472(6) 0.110(3) Uani 1 1 d . .
H86A H 0.4886 0.2733 0.2547 0.165 Uiso 1 1 calc R .
H86B H 0.5114 0.4146 0.3053 0.165 Uiso 1 1 calc R .
H86C H 0.5118 0.3624 0.2026 0.165 Uiso 1 1 calc R .
C83 C 0.4032(7) 0.1533(7) 0.4792(5) 0.087(2) Uani 1 1 d . .
H83A H 0.4486 0.2232 0.4732 0.130 Uiso 1 1 calc R .
H83B H 0.4317 0.0813 0.4472 0.130 Uiso 1 1 calc R .
H83C H 0.4238 0.1627 0.5434 0.130 Uiso 1 1 calc R .
C66 C 0.0731(7) 0.5413(7) 0.1386(5) 0.086(2) Uani 1 1 d . .
H66A H 0.0075 0.5106 0.0786 0.128 Uiso 1 1 calc R .
H66B H 0.1434 0.5982 0.1385 0.128 Uiso 1 1 calc R .
H66C H 0.0324 0.5814 0.1839 0.128 Uiso 1 1 calc R .
C51 C -0.4329(7) -0.0074(7) 0.3004(5) 0.090(2) Uani 1 1 d . .
H51A H -0.3924 -0.0208 0.3570 0.135 Uiso 1 1 calc R .
H51B H -0.5211 -0.0548 0.2718 0.135 Uiso 1 1 calc R .
H51C H -0.4376 0.0775 0.3134 0.135 Uiso 1 1 calc R .
C41 C -0.2371(9) -0.2172(8) 0.0424(5) 0.115(3) Uani 1 1 d . .
H41A H -0.1946 -0.1683 0.0160 0.172 Uiso 1 1 calc R .
H41B H -0.3188 -0.2656 -0.0026 0.172 Uiso 1 1 calc R .
H41C H -0.1791 -0.2698 0.0607 0.172 Uiso 1 1 calc R .
C54 C -0.3137(8) 0.4291(7) 0.0173(5) 0.095(3) Uani 1 1 d . .
H54A H -0.3480 0.3432 -0.0099 0.143 Uiso 1 1 calc R .
H54B H -0.2458 0.4492 -0.0079 0.143 Uiso 1 1 calc R .
H54C H -0.3847 0.4731 0.0041 0.143 Uiso 1 1 calc R .
C76 C 0.3976(10) 0.6341(7) 0.2760(6) 0.118(3) Uani 1 1 d . .
H76A H 0.3272 0.6458 0.3034 0.177 Uiso 1 1 calc R .
H76B H 0.4252 0.7067 0.2651 0.177 Uiso 1 1 calc R .
H76C H 0.4717 0.6167 0.3169 0.177 Uiso 1 1 calc R .
C73 C 0.2287(10) -0.1547(7) 0.3857(6) 0.113(3) Uani 1 1 d . .
H73A H 0.1437 -0.1905 0.3396 0.170 Uiso 1 1 calc R .
H73B H 0.2610 -0.2131 0.4129 0.170 Uiso 1 1 calc R .
H73C H 0.2907 -0.1307 0.3574 0.170 Uiso 1 1 calc R .
Cl1 Cl -0.4351(4) 0.1181(4) 0.0690(3) 0.2105(17) Uani 1 1 d . .
C1S C -0.4114(18) 0.0085(17) -0.0270(12) 0.109(6) Uani 0.50 1 d P -1
H1S1 H -0.3297 -0.0222 -0.0092 0.130 Uiso 0.50 1 calc PR -1
H1S2 H -0.4083 0.0424 -0.0747 0.130 Uiso 0.50 1 calc PR -1
O1W O 0.472(2) 0.463(2) 0.5281(19) 0.242(10) Uani 0.50 1 d P .
H2 H 0.4072 0.4969 0.4859 0.291 Uiso 0.50 1 d P .
H1 H 0.5605 0.4540 0.5175 0.291 Uiso 0.50 1 d P .
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'
Cl Cl 0.1484 0.1585 '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
N24 Ag1 N13 141.89(17) . .
N24 Ag1 O17 112.8(2) . .
N13 Ag1 O17 96.57(19) . .
N21 Ag2 N16 147.46(18) . .
N21 Ag2 O18 110.3(2) . .
N16 Ag2 O18 102.1(2) . .
C56 N16 C16 118.9(5) . .
C56 N16 Ag2 114.5(4) . .
C16 N16 Ag2 126.6(4) . .
C53 N13 C13 118.4(5) . .
C53 N13 Ag1 117.7(4) . .
C13 N13 Ag1 123.7(4) . .
C31 N11 N21 112.0(5) . .
C31 N11 C12 127.8(5) . .
N21 N11 C12 120.0(5) . .
C33 O13 C73 114.6(5) . .
C14 N24 N14 105.7(5) . .
C14 N24 Ag1 127.6(4) . .
N14 N24 Ag1 126.6(4) . .
C16 C26 C36 118.1(6) . .
C16 C26 C66 121.3(6) . .
C36 C26 C66 120.5(6) . .
C36 O16 C76 115.7(6) . .
C34 N14 N24 111.9(5) . .
C34 N14 C15 127.8(5) . .
N24 N14 C15 120.3(5) . .
C53 C43 C33 117.0(6) . .
C53 C43 C83 121.3(6) . .
C33 C43 C83 121.7(6) . .
C11 N21 N11 105.1(5) . .
C11 N21 Ag2 130.4(5) . .
N11 N21 Ag2 123.1(4) . .
C33 C23 C13 117.6(6) . .
C33 C23 C63 119.9(6) . .
C13 C23 C63 122.5(6) . .
N14 C15 C16 115.9(5) . .
N14 C15 H15A 108.3 . .
C16 C15 H15A 108.3 . .
N14 C15 H15B 108.3 . .
C16 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
O27 N17 O37 120.8(7) . .
O27 N17 O17 117.1(6) . .
O37 N17 O17 122.0(7) . .
O13 C33 C43 118.5(6) . .
O13 C33 C23 120.1(6) . .
C43 C33 C23 121.1(6) . .
N16 C16 C26 120.9(6) . .
N16 C16 C15 114.7(6) . .
C26 C16 C15 124.3(6) . .
N11 C31 C21 105.5(6) . .
N11 C31 C51 123.6(6) . .
C21 C31 C51 130.9(7) . .
N13 C13 C23 121.4(5) . .
N13 C13 C12 115.7(5) . .
C23 C13 C12 122.9(6) . .
N24 C14 C24 109.9(5) . .
N24 C14 C44 121.1(6) . .
C24 C14 C44 128.9(6) . .
N21 C11 C21 110.0(6) . .
N21 C11 C41 118.9(7) . .
C21 C11 C41 131.1(7) . .
N11 C12 C13 114.4(5) . .
N11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
N11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
N18 O18 Ag2 98.9(5) . .
O16 C36 C26 120.1(7) . .
O16 C36 C46 117.9(6) . .
C26 C36 C46 121.8(6) . .
C14 C44 H44A 109.5 . .
C14 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C14 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C34 C24 C14 107.6(6) . .
C34 C24 H24 126.2 . .
C14 C24 H24 126.2 . .
N14 C34 C24 104.9(5) . .
N14 C34 C54 124.5(6) . .
C24 C34 C54 130.6(6) . .
C56 C46 C36 115.5(6) . .
C56 C46 C86 121.2(7) . .
C36 C46 C86 123.2(7) . .
C23 C63 H63A 109.5 . .
C23 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C23 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N17 O17 Ag1 98.7(4) . .
C11 C21 C31 107.3(6) . .
C11 C21 H21 126.4 . .
C31 C21 H21 126.4 . .
N13 C53 C43 124.5(6) . .
N13 C53 H53 117.7 . .
C43 C53 H53 117.7 . .
N16 C56 C46 124.6(6) . .
N16 C56 H56 117.7 . .
C46 C56 H56 117.7 . .
O28 N18 O38 119.7(7) . .
O28 N18 O18 117.8(7) . .
O38 N18 O18 122.4(7) . .
C46 C86 H86A 109.5 . .
C46 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C46 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C43 C83 H83A 109.5 . .
C43 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C43 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C26 C66 H66A 109.5 . .
C26 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C26 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C31 C51 H51A 109.5 . .
C31 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C31 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C11 C41 H41A 109.5 . .
C11 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C11 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C34 C54 H54A 109.5 . .
C34 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C34 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O16 C76 H76A 109.5 . .
O16 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O16 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O13 C73 H73A 109.5 . .
O13 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O13 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C1S Cl1 C1S 76.4(10) . 2_455
Cl1 C1S Cl1 103.6(10) . 2_455
Cl1 C1S H1S1 111.0 . .
Cl1 C1S H1S1 111.0 2_455 .
Cl1 C1S H1S2 111.0 . .
Cl1 C1S H1S2 111.0 2_455 .
H1S1 C1S H1S2 109.0 . .
O1W O1W H2 60.4(14) 2_666 .
O1W O1W H1 59.5(11) 2_666 .
H2 O1W H1 117(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N24 2.184(5) .
Ag1 N13 2.227(5) .
Ag1 O17 2.590(6) .
Ag2 N21 2.168(5) .
Ag2 N16 2.219(5) .
Ag2 O18 2.540(5) .
N16 C56 1.332(7) .
N16 C16 1.358(7) .
N13 C53 1.345(7) .
N13 C13 1.350(7) .
N11 C31 1.348(8) .
N11 N21 1.358(6) .
N11 C12 1.447(7) .
O13 C33 1.379(7) .
O13 C73 1.433(8) .
N24 C14 1.311(7) .
N24 N14 1.375(6) .
C26 C16 1.380(8) .
C26 C36 1.383(8) .
C26 C66 1.528(9) .
O16 C36 1.381(8) .
O16 C76 1.389(8) .
N14 C34 1.348(7) .
N14 C15 1.457(7) .
C43 C53 1.357(8) .
C43 C33 1.383(9) .
C43 C83 1.518(9) .
N21 C11 1.352(8) .
C23 C33 1.393(8) .
C23 C13 1.400(8) .
C23 C63 1.503(8) .
O27 N17 1.218(7) .
C15 C16 1.506(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
N17 O37 1.222(7) .
N17 O17 1.225(7) .
C31 C21 1.384(9) .
C31 C51 1.508(9) .
C13 C12 1.496(8) .
C14 C24 1.394(8) .
C14 C44 1.506(8) .
C11 C21 1.370(9) .
C11 C41 1.495(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
O28 N18 1.225(7) .
O18 N18 1.236(8) .
C36 C46 1.390(9) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C24 C34 1.371(8) .
C24 H24 0.9300 .
C34 C54 1.484(9) .
C46 C56 1.372(9) .
C46 C86 1.534(9) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C21 H21 0.9300 .
C53 H53 0.9300 .
C56 H56 0.9300 .
N18 O38 1.232(7) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
Cl1 C1S 1.763(18) .
Cl1 C1S 1.924(19) 2_455
C1S Cl1 1.924(19) 2_455
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
O1W O1W 1.62(4) 2_666
O1W H2 1.03(2) .
O1W H1 1.001(17) .
