#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321088.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_4321088
loop_
_publ_author_name
'Daniel Fortin'
'Marc Drouin'
'Pierre D. Harvey'
_publ_section_title
;
 Preparation and Characterization of {[M(dmb)2]TCNQ.xTCNQ° }n Polymers (M
 = Cu,Ag; dmb = 1,8-Diisocyano-p-menthane; x = 0, 0.5, 1.0, 1.5; TCNQ =
 7,7,8,8-Tetracyano-p-quinodimethane) and Design of New Semi- and
 Photoconducting Organometallic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2758
_journal_page_last               2769
_journal_paper_doi               10.1021/ic990975o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C54 H46 Ag N14'
_chemical_formula_weight         998.92
_chemical_name_systematic
;
Ag(dmb)2(TCNQ) 1.5(TCNQ)
;
_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                 104.87(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.830(11)
_cell_length_b                   9.680(2)
_cell_length_c                   42.183(19)
_cell_measurement_temperature    293(2)
_cell_volume                     10194(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.571
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3963
_reflns_number_total             7540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990975o_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4321088
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.20908(2) 0.26348(6) 0.249662(14) 0.0381(2) Uani 1 1 d . . .
C2 C 0.3732(15) 0.113(2) 0.3231(7) 0.0477(9) Uani 0.372(6) 1 d PD A 1
C3 C 0.3835(9) 0.2101(18) 0.3527(5) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H3A H 0.4155 0.1804 0.3688 0.057 Uiso 0.37 1 calc P A 1
H3B H 0.3537 0.2044 0.3627 0.057 Uiso 0.37 1 calc P A 1
C4 C 0.3906(14) 0.362(2) 0.3430(8) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H4A H 0.4000 0.4190 0.3625 0.057 Uiso 0.37 1 calc P A 1
H4B H 0.3572 0.3961 0.3290 0.057 Uiso 0.37 1 calc P A 1
C5 C 0.4353(8) 0.3714(15) 0.3246(4) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H5 H 0.4688 0.3382 0.3392 0.057 Uiso 0.37 1 calc P A 1
C6 C 0.4213(14) 0.279(2) 0.2942(5) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H6A H 0.4491 0.2864 0.2826 0.057 Uiso 0.37 1 calc P A 1
H6B H 0.3879 0.3096 0.2796 0.057 Uiso 0.37 1 calc P A 1
C7 C 0.4157(9) 0.1258(17) 0.3035(5) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H7A H 0.4053 0.0701 0.2838 0.057 Uiso 0.37 1 calc P A 1
H7B H 0.4499 0.0920 0.3166 0.057 Uiso 0.37 1 calc P A 1
C8 C 0.4432(13) 0.523(2) 0.3155(6) 0.0477(9) Uani 0.372(6) 1 d PD A 1
C10 C 0.3678(9) -0.0380(18) 0.3335(5) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H10A H 0.3607 -0.0963 0.3144 0.071 Uiso 0.37 1 calc P A 1
H10B H 0.3388 -0.0450 0.3438 0.071 Uiso 0.37 1 calc P A 1
H10C H 0.4005 -0.0666 0.3486 0.071 Uiso 0.37 1 calc P A 1
C11 C 0.4584(9) 0.614(2) 0.3462(5) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H11A H 0.4304 0.6105 0.3574 0.071 Uiso 0.37 1 calc P A 1
H11B H 0.4629 0.7080 0.3399 0.071 Uiso 0.37 1 calc P A 1
H11C H 0.4912 0.5817 0.3605 0.071 Uiso 0.37 1 calc P A 1
C12 C 0.4897(8) 0.533(2) 0.2987(5) 0.0477(9) Uani 0.372(6) 1 d PD A 1
H12A H 0.4820 0.4751 0.2795 0.071 Uiso 0.37 1 calc P A 1
H12B H 0.5223 0.5024 0.3137 0.071 Uiso 0.37 1 calc P A 1
H12C H 0.4937 0.6267 0.2925 0.071 Uiso 0.37 1 calc P A 1
C14 C 0.3895(8) 0.0014(18) 0.1846(5) 0.0484(9) Uani 0.529(6) 1 d PD B 1
C15 C 0.4201(6) 0.1296(14) 0.2015(4) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H15A H 0.4410 0.1040 0.2232 0.058 Uiso 0.53 1 calc P B 1
H15B H 0.4447 0.1606 0.1891 0.058 Uiso 0.53 1 calc P B 1
C16 C 0.3824(11) 0.249(2) 0.2044(5) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H16A H 0.4035 0.3297 0.2131 0.058 Uiso 0.53 1 calc P B 1
H16B H 0.3616 0.2233 0.2197 0.058 Uiso 0.53 1 calc P B 1
C17 C 0.3444(5) 0.2841(12) 0.1710(3) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H17 H 0.3666 0.3094 0.1562 0.058 Uiso 0.53 1 calc P B 1
C18 C 0.3115(7) 0.1559(15) 0.1565(6) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H18A H 0.2878 0.1788 0.1353 0.058 Uiso 0.53 1 calc P B 1
H18B H 0.2898 0.1265 0.1708 0.058 Uiso 0.53 1 calc P B 1
C19 C 0.3494(6) 0.0378(14) 0.1524(4) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H19A H 0.3283 -0.0434 0.1440 0.058 Uiso 0.53 1 calc P B 1
H19B H 0.3687 0.0650 0.1365 0.058 Uiso 0.53 1 calc P B 1
C20 C 0.3080(8) 0.4077(16) 0.1727(5) 0.0484(9) Uani 0.529(6) 1 d PD B 1
C22 C 0.4288(6) -0.1122(15) 0.1801(4) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H22A H 0.4530 -0.1329 0.2010 0.073 Uiso 0.53 1 calc P B 1
H22B H 0.4487 -0.0805 0.1652 0.073 Uiso 0.53 1 calc P B 1
H22C H 0.4091 -0.1938 0.1715 0.073 Uiso 0.53 1 calc P B 1
C23 C 0.3411(7) 0.5357(15) 0.1867(4) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H23A H 0.3174 0.6113 0.1876 0.073 Uiso 0.53 1 calc P B 1
H23B H 0.3639 0.5602 0.1728 0.073 Uiso 0.53 1 calc P B 1
H23C H 0.3626 0.5158 0.2084 0.073 Uiso 0.53 1 calc P B 1
C24 C 0.2701(6) 0.4420(18) 0.1391(4) 0.0484(9) Uani 0.529(6) 1 d PD B 1
H24A H 0.2474 0.5180 0.1415 0.073 Uiso 0.53 1 calc P B 1
H24B H 0.2484 0.3628 0.1310 0.073 Uiso 0.53 1 calc P B 1
H24C H 0.2907 0.4667 0.1240 0.073 Uiso 0.53 1 calc P B 1
C2' C 0.4445(8) 0.5298(14) 0.3184(4) 0.0477(9) Uani 0.628(6) 1 d PD A 2
C3' C 0.4647(5) 0.4038(12) 0.3030(3) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H3'1 H 0.4712 0.4309 0.2822 0.057 Uiso 0.63 1 calc P A 2
H3'2 H 0.4985 0.3738 0.3173 0.057 Uiso 0.63 1 calc P A 2
C4' C 0.4252(9) 0.2821(16) 0.2972(4) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H4'1 H 0.3929 0.3077 0.2807 0.057 Uiso 0.63 1 calc P A 2
H4'2 H 0.4411 0.2036 0.2889 0.057 Uiso 0.63 1 calc P A 2
C5' C 0.4106(5) 0.2409(11) 0.3289(3) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H5' H 0.4440 0.2164 0.3450 0.057 Uiso 0.63 1 calc P A 2
C6' C 0.3868(8) 0.3683(14) 0.3424(5) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H6'1 H 0.3774 0.3436 0.3625 0.057 Uiso 0.63 1 calc P A 2
H6'2 H 0.3545 0.3982 0.3266 0.057 Uiso 0.63 1 calc P A 2
C7' C 0.4283(5) 0.4876(12) 0.3493(3) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H7'1 H 0.4130 0.5666 0.3578 0.057 Uiso 0.63 1 calc P A 2
H7'2 H 0.4598 0.4585 0.3659 0.057 Uiso 0.63 1 calc P A 2
C8' C 0.3738(9) 0.1156(14) 0.3248(5) 0.0477(9) Uani 0.628(6) 1 d PD A 2
C10' C 0.4871(5) 0.6461(13) 0.3248(3) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H10D H 0.4961 0.6685 0.3048 0.071 Uiso 0.63 1 calc P A 2
H10E H 0.5186 0.6153 0.3408 0.071 Uiso 0.63 1 calc P A 2
H10F H 0.4729 0.7265 0.3330 0.071 Uiso 0.63 1 calc P A 2
C11' C 0.3972(6) -0.0096(13) 0.3109(3) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H11D H 0.3727 -0.0857 0.3083 0.071 Uiso 0.63 1 calc P A 2
H11E H 0.4307 -0.0354 0.3257 0.071 Uiso 0.63 1 calc P A 2
H11F H 0.4030 0.0140 0.2899 0.071 Uiso 0.63 1 calc P A 2
C12' C 0.3614(5) 0.0777(15) 0.3579(3) 0.0477(9) Uani 0.628(6) 1 d PD A 2
H12D H 0.3373 0.0005 0.3547 0.071 Uiso 0.63 1 calc P A 2
H12E H 0.3451 0.1554 0.3658 0.071 Uiso 0.63 1 calc P A 2
H12F H 0.3941 0.0538 0.3737 0.071 Uiso 0.63 1 calc P A 2
C14' C 0.3103(9) 0.4201(17) 0.1756(5) 0.0484(9) Uani 0.471(6) 1 d PD B 2
C15' C 0.2972(7) 0.3222(15) 0.1469(4) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H15C H 0.3149 0.3540 0.1305 0.058 Uiso 0.47 1 calc P B 2
H15D H 0.2589 0.3244 0.1370 0.058 Uiso 0.47 1 calc P B 2
C16' C 0.3142(8) 0.1720(17) 0.1560(7) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H16C H 0.2911 0.1330 0.1686 0.058 Uiso 0.47 1 calc P B 2
H16D H 0.3097 0.1180 0.1361 0.058 Uiso 0.47 1 calc P B 2
C17' C 0.3726(6) 0.1621(13) 0.1761(4) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H17' H 0.3953 0.1954 0.1623 0.058 Uiso 0.47 1 calc P B 2
C18' C 0.3828(13) 0.255(2) 0.2064(6) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H18C H 0.4204 0.2509 0.2181 0.058 Uiso 0.47 1 calc P B 2
H18D H 0.3620 0.2223 0.2210 0.058 Uiso 0.47 1 calc P B 2
C19' C 0.3673(6) 0.4053(15) 0.1966(4) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H19C H 0.3715 0.4604 0.2163 0.058 Uiso 0.47 1 calc P B 2
H19D H 0.3917 0.4415 0.1846 0.058 Uiso 0.47 1 calc P B 2
C20' C 0.3885(9) 0.0108(18) 0.1855(6) 0.0484(9) Uani 0.471(6) 1 d PD B 2
C22' C 0.2961(7) 0.5709(15) 0.1656(4) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H22D H 0.3049 0.6287 0.1847 0.073 Uiso 0.47 1 calc P B 2
H22E H 0.2585 0.5779 0.1553 0.073 Uiso 0.47 1 calc P B 2
H22F H 0.3161 0.6004 0.1505 0.073 Uiso 0.47 1 calc P B 2
C23' C 0.3793(8) -0.0795(17) 0.1548(4) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H23D H 0.3423 -0.0741 0.1428 0.073 Uiso 0.47 1 calc P B 2
H23E H 0.3882 -0.1735 0.1612 0.073 Uiso 0.47 1 calc P B 2
H23F H 0.4015 -0.0476 0.1412 0.073 Uiso 0.47 1 calc P B 2
C24' C 0.4474(6) -0.0007(19) 0.2049(4) 0.0484(9) Uani 0.471(6) 1 d PD B 2
H24D H 0.4538 0.0585 0.2238 0.073 Uiso 0.47 1 calc P B 2
H24E H 0.4701 0.0268 0.1912 0.073 Uiso 0.47 1 calc P B 2
H24F H 0.4553 -0.0945 0.2119 0.073 Uiso 0.47 1 calc P B 2
N1 N 0.3214(3) 0.1487(8) 0.30118(18) 0.0465(18) Uani 1 1 d . . .
N2 N 0.3960(3) 0.5826(7) 0.29392(16) 0.0420(17) Uani 1 1 d . . .
N3 N 0.3574(3) -0.0542(8) 0.20606(16) 0.0430(18) Uani 1 1 d . . .
N4 N 0.2757(3) 0.3790(8) 0.19648(17) 0.0439(18) Uani 1 1 d . . .
N5 N 0.5640(3) 0.3068(9) 0.07079(18) 0.053(2) Uani 1 1 d . . .
N6 N 0.7329(3) 0.3673(11) 0.1205(2) 0.068(3) Uani 1 1 d . . .
N7 N 0.6291(4) 0.3763(11) -0.1097(2) 0.079(3) Uani 1 1 d . . .
N8 N 0.8008(4) 0.4493(10) -0.0604(2) 0.065(2) Uani 1 1 d . . .
N9 N -0.0120(3) 0.1359(9) 1.06272(19) 0.061(2) Uani 1 1 d . . .
N10 N 0.1556(3) 0.2157(10) 1.11277(19) 0.064(2) Uani 1 1 d . . .
N11 N 0.0571(3) 0.2022(11) 0.87965(19) 0.068(3) Uani 1 1 d . . .
N12 N 0.2243(3) 0.2885(9) 0.93066(17) 0.055(2) Uani 1 1 d . . .
N13 N 0.8551(3) 0.4162(10) 0.0468(2) 0.065(2) Uani 1 1 d . . .
N14 N 1.0078(4) 0.4665(12) 0.1138(2) 0.088(3) Uani 1 1 d . . .
C1 C 0.2813(4) 0.1785(10) 0.2840(3) 0.053(2) Uani 1 1 d . A .
C25 C 0.6589(3) 0.3715(9) 0.0665(2) 0.041(2) Uani 1 1 d . . .
C9 C 0.3581(4) 0.6298(10) 0.2774(2) 0.048(2) Uani 1 1 d . . .
C13 C 0.3333(4) -0.1011(9) 0.2220(2) 0.044(2) Uani 1 1 d . . .
C21 C 0.2494(4) 0.3503(9) 0.2137(2) 0.043(2) Uani 1 1 d . B .
C26 C 0.7001(4) 0.3729(10) 0.0964(2) 0.046(2) Uani 1 1 d . . .
C27 C 0.6062(4) 0.3375(10) 0.06908(19) 0.043(2) Uani 1 1 d . . .
C28 C 0.6699(3) 0.3903(9) 0.0362(2) 0.041(2) Uani 1 1 d . . .
C29 C 0.7239(3) 0.4159(9) 0.0334(2) 0.045(2) Uani 1 1 d . . .
H29 H 0.7519 0.4255 0.0522 0.053 Uiso 1 1 calc . . .
C30 C 0.7332(3) 0.4254(9) 0.0039(2) 0.042(2) Uani 1 1 d . . .
H30 H 0.7681 0.4421 0.0027 0.050 Uiso 1 1 calc . . .
C31 C 0.6920(3) 0.4111(9) -0.0263(2) 0.041(2) Uani 1 1 d . . .
C32 C 0.6380(3) 0.3929(9) -0.02299(19) 0.040(2) Uani 1 1 d . . .
H32 H 0.6097 0.3896 -0.0418 0.048 Uiso 1 1 calc . . .
C33 C 0.6279(3) 0.3808(9) 0.0065(2) 0.041(2) Uani 1 1 d . . .
H33 H 0.5929 0.3659 0.0077 0.050 Uiso 1 1 calc . . .
C34 C 0.7037(3) 0.4145(10) -0.0558(2) 0.044(2) Uani 1 1 d . . .
C35 C 0.6623(4) 0.3933(11) -0.0855(2) 0.056(3) Uani 1 1 d . . .
C36 C 0.7570(4) 0.4350(10) -0.0592(2) 0.051(2) Uani 1 1 d . . .
C37 C 0.0835(3) 0.1821(10) 1.0582(2) 0.042(2) Uani 1 1 d . . .
C38 C 0.0317(4) 0.1538(10) 1.0611(2) 0.044(2) Uani 1 1 d . . .
C39 C 0.1234(4) 0.2000(10) 1.0884(2) 0.046(2) Uani 1 1 d . . .
C40 C 0.0949(3) 0.1933(9) 1.02742(19) 0.038(2) Uani 1 1 d . . .
C41 C 0.1475(3) 0.2260(10) 1.02436(19) 0.044(2) Uani 1 1 d . . .
H41 H 0.1751 0.2392 1.0432 0.052 Uiso 1 1 calc . . .
C42 C 0.1577(3) 0.2377(9) 0.99522(18) 0.0376(18) Uani 1 1 d . . .
H42 H 0.1923 0.2604 0.9942 0.045 Uiso 1 1 calc . . .
C43 C 0.1174(3) 0.2166(9) 0.9653(2) 0.041(2) Uani 1 1 d . . .
C44 C 0.0650(3) 0.1845(10) 0.9679(2) 0.039(2) Uani 1 1 d . . .
H44 H 0.0376 0.1709 0.9490 0.047 Uiso 1 1 calc . . .
C45 C 0.0545(3) 0.1736(10) 0.9976(2) 0.041(2) Uani 1 1 d . . .
H45 H 0.0198 0.1526 0.9986 0.049 Uiso 1 1 calc . . .
C46 C 0.1291(3) 0.2299(10) 0.93451(19) 0.041(2) Uani 1 1 d . . .
C47 C 0.0892(4) 0.2133(10) 0.9043(2) 0.048(2) Uani 1 1 d . . .
C48 C 0.1812(3) 0.2631(10) 0.93211(18) 0.043(2) Uani 1 1 d . . .
C49 C 0.9552(4) 0.4654(10) 0.0531(2) 0.052(2) Uani 1 1 d . . .
C50 C 0.8992(4) 0.4362(10) 0.0492(2) 0.049(2) Uani 1 1 d . . .
C51 C 0.9860(4) 0.4666(12) 0.0869(3) 0.062(3) Uani 1 1 d . . .
C52 C 0.9770(4) 0.4821(9) 0.0269(2) 0.050(2) Uani 1 1 d . . .
C53 C 1.0335(4) 0.5072(9) 0.0322(2) 0.050(2) Uani 1 1 d . . .
H53 H 1.0553 0.5120 0.0535 0.060 Uiso 1 1 calc . . .
C54 C 0.9453(3) 0.4763(10) -0.0066(2) 0.049(2) Uani 1 1 d . . .
H54 H 0.9086 0.4604 -0.0106 0.059 Uiso 1 1 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
_geom_angle_publ_flag
C1 Ag C21 97.1(4) . . ?
C1 Ag C9 122.4(4) . 4_545 ?
C21 Ag C9 108.1(3) . 4_545 ?
C1 Ag C13 108.3(4) . 4 ?
C21 Ag C13 121.6(3) . 4 ?
C9 Ag C13 100.9(3) 4_545 4 ?
N1 C2 C3 108.2(19) . . ?
N1 C2 C7 107.7(19) . . ?
C3 C2 C7 113.0(19) . . ?
N1 C2 C10 105.6(18) . . ?
C3 C2 C10 111.2(17) . . ?
C7 C2 C10 110.9(17) . . ?
C2 C3 C4 112.0(15) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 110.0(14) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 110.3 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 C8 111.5(13) . . ?
C6 C5 C4 109.8(14) . . ?
C8 C5 C4 110.1(13) . . ?
C6 C5 H5 107.7 . . ?
C8 C5 H5 108.4 . . ?
C4 C5 H5 109.3 . . ?
C5 C6 C7 111.4(14) . . ?
C5 C6 H6A 110.1 . . ?
C7 C6 H6A 109.9 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.3 . . ?
C2 C7 C6 109.8(15) . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.7 . . ?
C2 C7 H7B 110.2 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C11 107.0(18) . . ?
N2 C8 C5 113.2(17) . . ?
C11 C8 C5 111.0(16) . . ?
N2 C8 C12 108.6(17) . . ?
C11 C8 C12 107(2) . . ?
C5 C8 C12 109.9(16) . . ?
C2 C10 H10A 109.4 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.9 . . ?
C2 C10 H10C 109.3 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 110.3 . . ?
H11A C11 H11B 110.1 . . ?
C8 C11 H11C 109.3 . . ?
H11A C11 H11C 108.5 . . ?
H11B C11 H11C 109.4 . . ?
C8 C12 H12A 110.0 . . ?
C8 C12 H12B 110.2 . . ?
H12A C12 H12B 108.9 . . ?
C8 C12 H12C 109.9 . . ?
H12A C12 H12C 108.9 . . ?
H12B C12 H12C 108.8 . . ?
N3 C14 C19 105.8(15) . . ?
N3 C14 C22 107.8(14) . . ?
C19 C14 C22 112.0(14) . . ?
N3 C14 C15 108.1(15) . . ?
C19 C14 C15 112.1(14) . . ?
C22 C14 C15 110.8(14) . . ?
C16 C15 C14 112.5(13) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.2(13) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 107.8 . . ?
C20 C17 C16 112.7(11) . . ?
C20 C17 C18 111.4(11) . . ?
C16 C17 C18 110.1(12) . . ?
C20 C17 H17 107.3 . . ?
C16 C17 H17 107.7 . . ?
C18 C17 H17 107.4 . . ?
C17 C18 C19 110.0(12) . . ?
C17 C18 H18A 110.3 . . ?
C19 C18 H18A 110.1 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.7 . . ?
C14 C19 C18 112.2(12) . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19A 109.6 . . ?
C14 C19 H19B 108.9 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.9 . . ?
N4 C20 C17 110.0(14) . . ?
N4 C20 C24 109.0(14) . . ?
C17 C20 C24 112.3(13) . . ?
N4 C20 C23 104.2(13) . . ?
C17 C20 C23 111.1(13) . . ?
C24 C20 C23 109.9(15) . . ?
C14 C22 H22A 109.7 . . ?
C14 C22 H22B 109.7 . . ?
H22A C22 H22B 109.6 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.1 . . ?
H22B C22 H22C 109.3 . . ?
C20 C23 H23A 109.7 . . ?
C20 C23 H23B 109.4 . . ?
H23A C23 H23B 108.2 . . ?
C20 C23 H23C 110.6 . . ?
H23A C23 H23C 109.3 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 110.1 . . ?
C20 C24 H24B 109.4 . . ?
H24A C24 H24B 109.0 . . ?
C20 C24 H24C 109.6 . . ?
H24A C24 H24C 109.8 . . ?
H24B C24 H24C 109.0 . . ?
N2 C2' C7' 108.5(12) . . ?
N2 C2' C3' 107.1(11) . . ?
C7' C2' C3' 110.3(12) . . ?
N2 C2' C10' 107.7(11) . . ?
C7' C2' C10' 112.7(11) . . ?
C3' C2' C10' 110.3(12) . . ?
C4' C3' C2' 113.1(11) . . ?
C4' C3' H3'1 108.6 . . ?
C2' C3' H3'1 109.0 . . ?
C4' C3' H3'2 109.0 . . ?
C2' C3' H3'2 109.1 . . ?
H3'1 C3' H3'2 107.9 . . ?
C5' C4' C3' 111.2(10) . . ?
C5' C4' H4'1 109.4 . . ?
C3' C4' H4'1 109.8 . . ?
C5' C4' H4'2 109.2 . . ?
C3' C4' H4'2 109.4 . . ?
H4'1 C4' H4'2 107.8 . . ?
C8' C5' C4' 113.1(10) . . ?
C8' C5' C6' 112.3(10) . . ?
C4' C5' C6' 108.9(10) . . ?
C8' C5' H5' 107.3 . . ?
C4' C5' H5' 107.6 . . ?
C6' C5' H5' 107.4 . . ?
C5' C6' C7' 109.9(11) . . ?
C5' C6' H6'1 110.0 . . ?
C7' C6' H6'1 109.9 . . ?
C5' C6' H6'2 109.5 . . ?
C7' C6' H6'2 109.8 . . ?
H6'1 C6' H6'2 107.7 . . ?
C2' C7' C6' 111.7(11) . . ?
C2' C7' H7'1 108.9 . . ?
C6' C7' H7'1 109.3 . . ?
C2' C7' H7'2 109.3 . . ?
C6' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 108.0 . . ?
N1 C8' C5' 109.7(12) . . ?
N1 C8' C11' 107.0(12) . . ?
C5' C8' C11' 112.0(13) . . ?
N1 C8' C12' 106.9(13) . . ?
C5' C8' C12' 110.6(12) . . ?
C11' C8' C12' 110.4(13) . . ?
C2' C10' H10D 109.5 . . ?
C2' C10' H10E 109.0 . . ?
H10D C10' H10E 109.4 . . ?
C2' C10' H10F 109.5 . . ?
H10D C10' H10F 109.9 . . ?
H10E C10' H10F 109.5 . . ?
C8' C11' H11D 109.6 . . ?
C8' C11' H11E 109.2 . . ?
H11D C11' H11E 109.6 . . ?
C8' C11' H11F 109.4 . . ?
H11D C11' H11F 109.4 . . ?
H11E C11' H11F 109.5 . . ?
C8' C12' H12D 109.5 . . ?
C8' C12' H12E 109.9 . . ?
H12D C12' H12E 109.6 . . ?
C8' C12' H12F 109.1 . . ?
H12D C12' H12F 109.1 . . ?
H12E C12' H12F 109.6 . . ?
N4 C14' C15' 105.5(15) . . ?
N4 C14' C19' 106.0(15) . . ?
C15' C14' C19' 113.1(15) . . ?
N4 C14' C22' 106.5(15) . . ?
C15' C14' C22' 112.8(14) . . ?
C19' C14' C22' 112.2(14) . . ?
C14' C15' C16' 113.7(13) . . ?
C14' C15' H15C 108.5 . . ?
C16' C15' H15C 108.7 . . ?
C14' C15' H15D 108.9 . . ?
C16' C15' H15D 109.2 . . ?
H15C C15' H15D 107.7 . . ?
C17' C16' C15' 112.0(12) . . ?
C17' C16' H16C 109.4 . . ?
C15' C16' H16C 109.1 . . ?
C17' C16' H16D 109.0 . . ?
C15' C16' H16D 109.1 . . ?
H16C C16' H16D 108.1 . . ?
C18' C17' C16' 111.1(13) . . ?
C18' C17' C20' 111.6(12) . . ?
C16' C17' C20' 111.0(12) . . ?
C18' C17' H17' 107.5 . . ?
C16' C17' H17' 107.8 . . ?
C20' C17' H17' 107.6 . . ?
C17' C18' C19' 110.7(14) . . ?
C17' C18' H18C 109.5 . . ?
C19' C18' H18C 109.4 . . ?
C17' C18' H18D 109.8 . . ?
C19' C18' H18D 109.5 . . ?
H18C C18' H18D 107.9 . . ?
C14' C19' C18' 113.1(14) . . ?
C14' C19' H19C 109.1 . . ?
C18' C19' H19C 109.0 . . ?
C14' C19' H19D 109.2 . . ?
C18' C19' H19D 109.0 . . ?
H19C C19' H19D 107.3 . . ?
N3 C20' C23' 105.4(15) . . ?
N3 C20' C24' 105.7(15) . . ?
C23' C20' C24' 109.2(17) . . ?
N3 C20' C17' 114.1(16) . . ?
C23' C20' C17' 110.7(15) . . ?
C24' C20' C17' 111.4(15) . . ?
C14' C22' H22D 109.9 . . ?
C14' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C14' C22' H22F 109.6 . . ?
H22D C22' H22F 109.3 . . ?
H22E C22' H22F 109.0 . . ?
C20' C23' H23D 109.1 . . ?
C20' C23' H23E 109.7 . . ?
H23D C23' H23E 108.5 . . ?
C20' C23' H23F 110.2 . . ?
H23D C23' H23F 109.3 . . ?
H23E C23' H23F 110.0 . . ?
C20' C24' H24D 109.7 . . ?
C20' C24' H24E 109.8 . . ?
H24D C24' H24E 109.3 . . ?
C20' C24' H24F 109.8 . . ?
H24D C24' H24F 109.1 . . ?
H24E C24' H24F 109.2 . . ?
C1 N1 C2 179.0(12) . . ?
C1 N1 C8' 177.1(10) . . ?
C2 N1 C8' 2.5(12) . . ?
C9 N2 C8 178.6(11) . . ?
C9 N2 C2' 174.0(10) . . ?
C8 N2 C2' 5.0(11) . . ?
C13 N3 C20' 178.4(11) . . ?
C13 N3 C14 177.5(10) . . ?
C20' N3 C14 4.0(10) . . ?
C21 N4 C14' 177.4(11) . . ?
C21 N4 C20 176.0(10) . . ?
C14' N4 C20 6.6(10) . . ?
N1 C1 Ag 171.9(9) . . ?
C28 C25 C26 121.8(8) . . ?
C28 C25 C27 121.5(7) . . ?
C26 C25 C27 116.5(8) . . ?
N2 C9 Ag 167.9(8) . 4 ?
N3 C13 Ag 168.0(8) . 4_545 ?
N4 C21 Ag 169.6(8) . . ?
N6 C26 C25 176.7(11) . . ?
N5 C27 C25 178.2(10) . . ?
C25 C28 C33 120.5(8) . . ?
C25 C28 C29 121.7(7) . . ?
C33 C28 C29 117.8(8) . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 123.4(8) . . ?
C29 C30 H30 118.2 . . ?
C31 C30 H30 118.4 . . ?
C34 C31 C30 121.5(8) . . ?
C34 C31 C32 122.5(8) . . ?
C30 C31 C32 116.0(7) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 121.4(8) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.2 . . ?
C31 C34 C36 122.7(8) . . ?
C31 C34 C35 120.4(8) . . ?
C36 C34 C35 116.9(7) . . ?
N7 C35 C34 179.3(10) . . ?
N8 C36 C34 176.7(10) . . ?
C38 C37 C40 121.7(8) . . ?
C38 C37 C39 115.7(8) . . ?
C40 C37 C39 122.6(8) . . ?
N9 C38 C37 176.9(11) . . ?
N10 C39 C37 179.4(12) . . ?
C37 C40 C41 121.9(7) . . ?
C37 C40 C45 121.7(8) . . ?
C41 C40 C45 116.5(7) . . ?
C42 C41 C40 121.4(7) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C46 C43 C44 121.6(7) . . ?
C46 C43 C42 121.4(7) . . ?
C44 C43 C42 116.9(7) . . ?
C45 C44 C43 120.8(7) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C40 122.1(8) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
C48 C46 C43 121.2(7) . . ?
C48 C46 C47 116.4(7) . . ?
C43 C46 C47 122.4(7) . . ?
N11 C47 C46 178.7(11) . . ?
N12 C48 C46 178.7(10) . . ?
C52 C49 C50 122.6(8) . . ?
C52 C49 C51 123.9(9) . . ?
C50 C49 C51 113.4(9) . . ?
N13 C50 C49 177.9(11) . . ?
N14 C51 C49 176.4(12) . . ?
C49 C52 C53 120.2(8) . . ?
C49 C52 C54 122.4(9) . . ?
C53 C52 C54 117.3(9) . . ?
C54 C53 C52 120.2(8) 5_765 . ?
C54 C53 H53 120.3 5_765 . ?
C52 C53 H53 119.5 . . ?
C53 C54 C52 122.5(8) 5_765 . ?
C53 C54 H54 118.8 5_765 . ?
C52 C54 H54 118.7 . . ?
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
Ag C1 2.207(10) . ?
Ag C21 2.213(8) . ?
Ag C9 2.230(9) 4_545 ?
Ag C13 2.239(9) 4 ?
C2 N1 1.46(4) . ?
C2 C3 1.527(18) . ?
C2 C7 1.541(19) . ?
C2 C10 1.543(18) . ?
C3 C4 1.550(17) . ?
C3 H3A 0.9774 . ?
C3 H3B 0.9673 . ?
C4 C5 1.550(17) . ?
C4 H4A 0.9775 . ?
C4 H4B 0.9556 . ?
C5 C6 1.531(16) . ?
C5 C8 1.543(17) . ?
C5 H5 0.9897 . ?
C6 C7 1.547(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9793 . ?
C7 H7A 0.9721 . ?
C7 H7B 0.9688 . ?
C8 N2 1.44(4) . ?
C8 C11 1.535(18) . ?
C8 C12 1.546(18) . ?
C10 H10A 0.9571 . ?
C10 H10B 0.9577 . ?
C10 H10C 0.9637 . ?
C11 H11A 0.9616 . ?
C11 H11B 0.9508 . ?
C11 H11C 0.9703 . ?
C12 H12A 0.9623 . ?
C12 H12B 0.9641 . ?
C12 H12C 0.9644 . ?
C14 N3 1.48(3) . ?
C14 C19 1.522(16) . ?
C14 C22 1.539(16) . ?
C14 C15 1.544(17) . ?
C15 C16 1.535(16) . ?
C15 H15A 0.9708 . ?
C15 H15B 0.9667 . ?
C16 C17 1.536(15) . ?
C16 H16A 0.9720 . ?
C16 H16B 0.9702 . ?
C17 C20 1.534(15) . ?
C17 C18 1.539(15) . ?
C17 H17 0.9768 . ?
C18 C19 1.543(16) . ?
C18 H18A 0.9663 . ?
C18 H18B 0.9802 . ?
C19 H19A 0.9677 . ?
C19 H19B 0.9718 . ?
C20 N4 1.49(3) . ?
C20 C24 1.536(16) . ?
C20 C23 1.535(16) . ?
C22 H22A 0.9606 . ?
C22 H22B 0.9579 . ?
C22 H22C 0.9643 . ?
C23 H23A 0.9690 . ?
C23 H23B 0.9664 . ?
C23 H23C 0.9527 . ?
C24 H24A 0.9582 . ?
C24 H24B 0.9675 . ?
C24 H24C 0.9583 . ?
C2' N2 1.50(2) . ?
C2' C7' 1.521(14) . ?
C2' C3' 1.536(15) . ?
C2' C10' 1.548(14) . ?
C3' C4' 1.537(14) . ?
C3' H3'1 0.9717 . ?
C3' H3'2 0.9665 . ?
C4' C5' 1.534(13) . ?
C4' H4'1 0.9693 . ?
C4' H4'2 0.9739 . ?
C5' C8' 1.524(14) . ?
C5' C6' 1.550(14) . ?
C5' H5' 0.9805 . ?
C6' C7' 1.551(15) . ?
C6' H6'1 0.9702 . ?
C6' H6'2 0.9764 . ?
C7' H7'1 0.9739 . ?
C7' H7'2 0.9654 . ?
C8' N1 1.49(3) . ?
C8' C11' 1.539(15) . ?
C8' C12' 1.555(15) . ?
C10' H10D 0.9584 . ?
C10' H10E 0.9623 . ?
C10' H10F 0.9569 . ?
C11' H11D 0.9599 . ?
C11' H11E 0.9589 . ?
C11' H11F 0.9606 . ?
C12' H12D 0.9626 . ?
C12' H12E 0.9563 . ?
C12' H12F 0.9618 . ?
C14' N4 1.46(3) . ?
C14' C15' 1.508(17) . ?
C14' C19' 1.518(17) . ?
C14' C22' 1.538(16) . ?
C15' C16' 1.539(16) . ?
C15' H15C 0.9761 . ?
C15' H15D 0.9637 . ?
C16' C17' 1.533(16) . ?
C16' H16C 0.9661 . ?
C16' H16D 0.9715 . ?
C17' C18' 1.529(16) . ?
C17' C20' 1.545(16) . ?
C17' H17' 0.9791 . ?
C18' C19' 1.537(17) . ?
C18' H18C 0.9746 . ?
C18' H18D 0.9679 . ?
C19' H19C 0.9729 . ?
C19' H19D 0.9724 . ?
C20' N3 1.47(3) . ?
C20' C23' 1.526(17) . ?
C20' C24' 1.537(17) . ?
C22' H22D 0.9580 . ?
C22' H22E 0.9616 . ?
C22' H22F 0.9642 . ?
C23' H23D 0.9695 . ?
C23' H23E 0.9618 . ?
C23' H23F 0.9521 . ?
C24' H24D 0.9621 . ?
C24' H24E 0.9606 . ?
C24' H24F 0.9621 . ?
N1 C1 1.139(11) . ?
N2 C9 1.140(10) . ?
N3 C13 1.125(11) . ?
N4 C21 1.149(10) . ?
N5 C27 1.150(11) . ?
N6 C26 1.146(11) . ?
N7 C35 1.164(12) . ?
N8 C36 1.155(12) . ?
N9 C38 1.162(11) . ?
N10 C39 1.155(11) . ?
N11 C47 1.156(11) . ?
N12 C48 1.157(11) . ?
N13 C50 1.135(12) . ?
N14 C51 1.130(12) . ?
C25 C28 1.391(12) . ?
C25 C26 1.424(11) . ?
C25 C27 1.430(13) . ?
C9 Ag 2.230(9) 4 ?
C13 Ag 2.239(9) 4_545 ?
C28 C33 1.435(11) . ?
C28 C29 1.452(12) . ?
C29 C30 1.331(12) . ?
C29 H29 0.9325 . ?
C30 C31 1.441(11) . ?
C30 H30 0.9303 . ?
C31 C34 1.355(11) . ?
C31 C32 1.447(12) . ?
C32 C33 1.341(11) . ?
C32 H32 0.9279 . ?
C33 H33 0.9288 . ?
C34 C36 1.434(13) . ?
C34 C35 1.437(13) . ?
C37 C38 1.403(12) . ?
C37 C40 1.406(11) . ?
C37 C39 1.428(12) . ?
C40 C41 1.433(12) . ?
C40 C45 1.427(11) . ?
C41 C42 1.326(11) . ?
C41 H41 0.9271 . ?
C42 C43 1.430(11) . ?
C42 H42 0.9328 . ?
C43 C46 1.411(11) . ?
C43 C44 1.423(12) . ?
C44 C45 1.348(12) . ?
C44 H44 0.9340 . ?
C45 H45 0.9274 . ?
C46 C48 1.413(12) . ?
C46 C47 1.428(11) . ?
C49 C52 1.373(14) . ?
C49 C50 1.441(13) . ?
C49 C51 1.444(13) . ?
C52 C53 1.437(12) . ?
C52 C54 1.443(12) . ?
C53 C54 1.342(13) 5_765 ?
C53 H53 0.9309 . ?
C54 C53 1.342(13) 5_765 ?
C54 H54 0.9326 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -66(2) . . . . ?
C7 C2 C3 C4 53(3) . . . . ?
C10 C2 C3 C4 178(2) . . . . ?
C2 C3 C4 C5 -55(3) . . . . ?
C3 C4 C5 C6 58(3) . . . . ?
C3 C4 C5 C8 -179(2) . . . . ?
C8 C5 C6 C7 178(2) . . . . ?
C4 C5 C6 C7 -60(3) . . . . ?
N1 C2 C7 C6 66(2) . . . . ?
C3 C2 C7 C6 -53(3) . . . . ?
C10 C2 C7 C6 -179(2) . . . . ?
C5 C6 C7 C2 57(3) . . . . ?
C6 C5 C8 N2 61(2) . . . . ?
C4 C5 C8 N2 -61(2) . . . . ?
C6 C5 C8 C11 -179(2) . . . . ?
C4 C5 C8 C11 59(3) . . . . ?
C6 C5 C8 C12 -61(3) . . . . ?
C4 C5 C8 C12 177(2) . . . . ?
N3 C14 C15 C16 -65.8(18) . . . . ?
C19 C14 C15 C16 50(3) . . . . ?
C22 C14 C15 C16 176.4(18) . . . . ?
C14 C15 C16 C17 -53(3) . . . . ?
C15 C16 C17 C20 -177.2(19) . . . . ?
C15 C16 C17 C18 58(3) . . . . ?
C20 C17 C18 C19 175.2(16) . . . . ?
C16 C17 C18 C19 -59(2) . . . . ?
N3 C14 C19 C18 65.4(17) . . . . ?
C22 C14 C19 C18 -177.5(17) . . . . ?
C15 C14 C19 C18 -52(2) . . . . ?
C17 C18 C19 C14 57(2) . . . . ?
C16 C17 C20 N4 -58(2) . . . . ?
C18 C17 C20 N4 66.1(17) . . . . ?
C16 C17 C20 C24 -180(2) . . . . ?
C18 C17 C20 C24 -56(2) . . . . ?
C16 C17 C20 C23 57(2) . . . . ?
C18 C17 C20 C23 -179.1(17) . . . . ?
N2 C2' C3' C4' -65.2(14) . . . . ?
C7' C2' C3' C4' 52.7(18) . . . . ?
C10' C2' C3' C4' 177.8(13) . . . . ?
C2' C3' C4' C5' -55(2) . . . . ?
C3' C4' C5' C8' -177.0(14) . . . . ?
C3' C4' C5' C6' 57.4(17) . . . . ?
C8' C5' C6' C7' 174.6(14) . . . . ?
C4' C5' C6' C7' -59.4(17) . . . . ?
N2 C2' C7' C6' 62.4(15) . . . . ?
C3' C2' C7' C6' -54.6(18) . . . . ?
C10' C2' C7' C6' -178.4(14) . . . . ?
C5' C6' C7' C2' 59.1(19) . . . . ?
C4' C5' C8' N1 -63.3(15) . . . . ?
C6' C5' C8' N1 60.4(15) . . . . ?
C4' C5' C8' C11' 55(2) . . . . ?
C6' C5' C8' C11' 179.0(14) . . . . ?
C4' C5' C8' C12' 179.0(15) . . . . ?
C6' C5' C8' C12' -57(2) . . . . ?
N4 C14' C15' C16' -67.6(19) . . . . ?
C19' C14' C15' C16' 48(3) . . . . ?
C22' C14' C15' C16' 176.5(19) . . . . ?
C14' C15' C16' C17' -50(3) . . . . ?
C15' C16' C17' C18' 54(3) . . . . ?
C15' C16' C17' C20' 179.2(19) . . . . ?
C16' C17' C18' C19' -56(3) . . . . ?
C20' C17' C18' C19' 179(2) . . . . ?
N4 C14' C19' C18' 65(2) . . . . ?
C15' C14' C19' C18' -50(3) . . . . ?
C22' C14' C19' C18' -179(2) . . . . ?
C17' C18' C19' C14' 54(3) . . . . ?
C18' C17' C20' N3 63(2) . . . . ?
C16' C17' C20' N3 -62(2) . . . . ?
C18' C17' C20' C23' -179(2) . . . . ?
C16' C17' C20' C23' 57(3) . . . . ?
C18' C17' C20' C24' -57(3) . . . . ?
C16' C17' C20' C24' 179(2) . . . . ?
C3 C2 N1 C1 57(68) . . . . ?
C7 C2 N1 C1 -65(68) . . . . ?
C10 C2 N1 C1 177(100) . . . . ?
C3 C2 N1 C8' -17(23) . . . . ?
C7 C2 N1 C8' -140(24) . . . . ?
C10 C2 N1 C8' 102(24) . . . . ?
C5' C8' N1 C1 -58(21) . . . . ?
C11' C8' N1 C1 -180(100) . . . . ?
C12' C8' N1 C1 62(21) . . . . ?
C5' C8' N1 C2 102(24) . . . . ?
C11' C8' N1 C2 -20(23) . . . . ?
C12' C8' N1 C2 -138(24) . . . . ?
C11 C8 N2 C9 -52(49) . . . . ?
C5 C8 N2 C9 70(49) . . . . ?
C12 C8 N2 C9 -167(100) . . . . ?
C11 C8 N2 C2' -6(11) . . . . ?
C5 C8 N2 C2' 117(12) . . . . ?
C12 C8 N2 C2' -121(12) . . . . ?
C7' C2' N2 C9 49(9) . . . . ?
C3' C2' N2 C9 168(9) . . . . ?
C10' C2' N2 C9 -74(9) . . . . ?
C7' C2' N2 C8 -122(12) . . . . ?
C3' C2' N2 C8 -3(11) . . . . ?
C10' C2' N2 C8 116(12) . . . . ?
C23' C20' N3 C13 -139(41) . . . . ?
C24' C20' N3 C13 106(41) . . . . ?
C17' C20' N3 C13 -17(42) . . . . ?
C23' C20' N3 C14 35(15) . . . . ?
C24' C20' N3 C14 -81(16) . . . . ?
C17' C20' N3 C14 157(17) . . . . ?
C19 C14 N3 C13 92(25) . . . . ?
C22 C14 N3 C13 -28(25) . . . . ?
C15 C14 N3 C13 -148(24) . . . . ?
C19 C14 N3 C20' -84(16) . . . . ?
C22 C14 N3 C20' 156(17) . . . . ?
C15 C14 N3 C20' 36(15) . . . . ?
C15' C14' N4 C21 175(100) . . . . ?
C19' C14' N4 C21 55(23) . . . . ?
C22' C14' N4 C21 -65(23) . . . . ?
C15' C14' N4 C20 0(8) . . . . ?
C19' C14' N4 C20 -120(9) . . . . ?
C22' C14' N4 C20 120(9) . . . . ?
C17 C20 N4 C21 -61(14) . . . . ?
C24 C20 N4 C21 63(14) . . . . ?
C23 C20 N4 C21 -180(100) . . . . ?
C17 C20 N4 C14' 116(9) . . . . ?
C24 C20 N4 C14' -120(9) . . . . ?
C23 C20 N4 C14' -3(8) . . . . ?
C2 N1 C1 Ag 10(72) . . . . ?
C8' N1 C1 Ag 65(24) . . . . ?
C21 Ag C1 N1 42(7) . . . . ?
C9 Ag C1 N1 159(6) 4_545 . . . ?
C13 Ag C1 N1 -85(7) 4 . . . ?
C8 N2 C9 Ag 80(49) . . . 4 ?
C2' N2 C9 Ag 43(12) . . . 4 ?
C20' N3 C13 Ag 178(100) . . . 4_545 ?
C14 N3 C13 Ag 8(27) . . . 4_545 ?
C14' N4 C21 Ag -99(23) . . . . ?
C20 N4 C21 Ag 73(16) . . . . ?
C1 Ag C21 N4 31(4) . . . . ?
C9 Ag C21 N4 -96(4) 4_545 . . . ?
C13 Ag C21 N4 148(4) 4 . . . ?
C28 C25 C26 N6 -109(18) . . . . ?
C27 C25 C26 N6 65(19) . . . . ?
C28 C25 C27 N5 69(33) . . . . ?
C26 C25 C27 N5 -106(33) . . . . ?
C26 C25 C28 C33 176.5(8) . . . . ?
C27 C25 C28 C33 2.2(14) . . . . ?
C26 C25 C28 C29 -1.5(14) . . . . ?
C27 C25 C28 C29 -175.9(8) . . . . ?
C25 C28 C29 C30 176.1(9) . . . . ?
C33 C28 C29 C30 -2.0(13) . . . . ?
C28 C29 C30 C31 -0.2(14) . . . . ?
C29 C30 C31 C34 -176.6(9) . . . . ?
C29 C30 C31 C32 3.3(13) . . . . ?
C34 C31 C32 C33 175.6(9) . . . . ?
C30 C31 C32 C33 -4.4(13) . . . . ?
C31 C32 C33 C28 2.3(14) . . . . ?
C25 C28 C33 C32 -177.2(9) . . . . ?
C29 C28 C33 C32 1.0(13) . . . . ?
C30 C31 C34 C36 -1.3(14) . . . . ?
C32 C31 C34 C36 178.8(9) . . . . ?
C30 C31 C34 C35 176.9(9) . . . . ?
C32 C31 C34 C35 -3.0(14) . . . . ?
C31 C34 C35 N7 178(100) . . . . ?
C36 C34 C35 N7 -4(100) . . . . ?
C31 C34 C36 N8 23(19) . . . . ?
C35 C34 C36 N8 -155(19) . . . . ?
C40 C37 C38 N9 -63(19) . . . . ?
C39 C37 C38 N9 117(19) . . . . ?
C38 C37 C39 N10 -84(97) . . . . ?
C40 C37 C39 N10 95(97) . . . . ?
C38 C37 C40 C41 178.2(9) . . . . ?
C39 C37 C40 C41 -1.1(14) . . . . ?
C38 C37 C40 C45 -1.3(14) . . . . ?
C39 C37 C40 C45 179.4(9) . . . . ?
C37 C40 C41 C42 -179.3(9) . . . . ?
C45 C40 C41 C42 0.3(13) . . . . ?
C40 C41 C42 C43 -1.0(14) . . . . ?
C41 C42 C43 C46 179.9(9) . . . . ?
C41 C42 C43 C44 1.1(13) . . . . ?
C46 C43 C44 C45 -179.3(9) . . . . ?
C42 C43 C44 C45 -0.6(13) . . . . ?
C43 C44 C45 C40 -0.1(15) . . . . ?
C37 C40 C45 C44 179.8(9) . . . . ?
C41 C40 C45 C44 0.3(14) . . . . ?
C44 C43 C46 C48 179.4(9) . . . . ?
C42 C43 C46 C48 0.7(14) . . . . ?
C44 C43 C46 C47 0.5(14) . . . . ?
C42 C43 C46 C47 -178.1(9) . . . . ?
C48 C46 C47 N11 -54(51) . . . . ?
C43 C46 C47 N11 125(50) . . . . ?
C43 C46 C48 N12 41(51) . . . . ?
C47 C46 C48 N12 -140(50) . . . . ?
C52 C49 C50 N13 -134(36) . . . . ?
C51 C49 C50 N13 50(36) . . . . ?
C52 C49 C51 N14 -179(100) . . . . ?
C50 C49 C51 N14 -3(22) . . . . ?
C50 C49 C52 C53 -178.3(9) . . . . ?
C51 C49 C52 C53 -2.2(15) . . . . ?
C50 C49 C52 C54 2.1(15) . . . . ?
C51 C49 C52 C54 178.1(10) . . . . ?
C49 C52 C53 C54 -179.9(9) . . . 5_765 ?
C54 C52 C53 C54 -0.2(15) . . . 5_765 ?
C49 C52 C54 C53 179.9(10) . . . 5_765 ?
C53 C52 C54 C53 0.2(16) . . . 5_765 ?
