#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051312.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_7051312
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C49 H45 Ag N7 O5 P'
_chemical_formula_weight  950.76
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  25.504(4)
_cell_length_b  20.498(3)
_cell_length_c  19.688(3)
_cell_angle_alpha  90.00
_cell_angle_beta  118.610(10)
_cell_angle_gamma  90.00
_cell_volume  9035.8(24)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.398
_diffrn_ambient_temperature  296(2)
_refine_ls_R_factor_obs  0.0409
_refine_ls_wR_factor_obs  0.0898
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag Ag 0.543592(12) 0.714291(15) 0.55237(2) 0.05378(11) Uani 1 d . .
P P 0.64090(4) 0.72669(5) 0.56076(6) 0.0484(3) Uani 1 d . .
O1 O 0.3828(2) 0.4933(2) 0.6348(3) 0.147(2) Uani 1 d . .
O2 O 0.3155(2) 0.5301(3) 0.5342(3) 0.151(2) Uani 1 d . .
O3 O 0.3135(2) 0.5546(2) 0.6316(3) 0.156(2) Uani 1 d . .
O4 O 0.6900(2) 0.9231(2) 0.9298(3) 0.137(2) Uani 1 d . .
O5 O 0.4020(2) 0.9933(2) 0.5810(3) 0.142(2) Uani 1 d . .
H5 H 0.3724(5) 0.9725(9) 0.5739(37) 0.171 Uiso 1 calc R .
N1 N 0.48853(12) 0.62295(14) 0.5271(2) 0.0472(7) Uani 1 d . .
N2 N 0.44029(13) 0.53859(14) 0.5413(2) 0.0528(8) Uani 1 d . .
H2 H 0.42759(13) 0.51134(14) 0.5633(2) 0.063 Uiso 1 calc R .
N3 N 0.49448(13) 0.8151(2) 0.5210(2) 0.0551(8) Uani 1 d . .
N4 N 0.45786(14) 0.9133(2) 0.5223(2) 0.0723(10) Uani 1 d . .
H4 H 0.44607(14) 0.9460(2) 0.5387(2) 0.087 Uiso 1 calc R .
N5 N 0.67032(12) 0.7933(2) 0.9510(2) 0.0583(8) Uani 1 d . .
N6 N 0.67824(14) 0.6857(2) 0.9551(2) 0.0673(10) Uani 1 d . .
H6 H 0.68162(14) 0.6468(2) 0.9414(2) 0.081 Uiso 1 calc R .
N7 N 0.3385(2) 0.5244(2) 0.6024(3) 0.0812(12) Uani 1 d . .
C1 C 0.45742(15) 0.5905(2) 0.4565(2) 0.0463(9) Uani 1 d . .
C2 C 0.4530(2) 0.6042(2) 0.3847(2) 0.0552(10) Uani 1 d . .
H2A H 0.4729(2) 0.6395(2) 0.3778(2) 0.066 Uiso 1 calc R .
C3 C 0.4179(2) 0.5635(2) 0.3241(2) 0.0617(11) Uani 1 d . .
H3 H 0.4143(2) 0.5715(2) 0.2756(2) 0.074 Uiso 1 calc R .
C4 C 0.3880(2) 0.5109(2) 0.3338(2) 0.0626(11) Uani 1 d . .
H4A H 0.3646(2) 0.4847(2) 0.2914(2) 0.075 Uiso 1 calc R .
C5 C 0.3919(2) 0.4967(2) 0.4038(2) 0.0599(10) Uani 1 d . .
H5 H 0.3718(2) 0.4613(2) 0.4102(2) 0.072 Uiso 1 calc R .
C6 C 0.42703(15) 0.5374(2) 0.4649(2) 0.0476(9) Uani 1 d . .
C7 C 0.47650(15) 0.5896(2) 0.5756(2) 0.0466(9) Uani 1 d . .
C8 C 0.5002(2) 0.6027(2) 0.6597(2) 0.0580(10) Uani 1 d . .
H8A H 0.5292(2) 0.5692(2) 0.6886(2) 0.070 Uiso 1 calc R .
H8B H 0.4675(2) 0.5986(2) 0.6716(2) 0.070 Uiso 1 calc R .
C9 C 0.5291(2) 0.6683(2) 0.6876(2) 0.0506(9) Uani 1 d . .
C10 C 0.4966(2) 0.7247(2) 0.6547(2) 0.0532(10) Uani 1 d . .
H10 H 0.4573(2) 0.7214(2) 0.6153(2) 0.064 Uiso 1 calc R .
C11 C 0.5216(2) 0.7860(2) 0.6793(2) 0.0555(10) Uani 1 d . .
C12 C 0.5802(2) 0.7900(2) 0.7398(2) 0.0621(11) Uani 1 d . .
H12 H 0.5975(2) 0.8306(2) 0.7574(2) 0.075 Uiso 1 calc R .
C13 C 0.6126(2) 0.7344(2) 0.7738(2) 0.0598(11) Uani 1 d . .
C14 C 0.5870(2) 0.6740(2) 0.7463(2) 0.0567(10) Uani 1 d . .
H14 H 0.6093(2) 0.6365(2) 0.7680(2) 0.068 Uiso 1 calc R .
C15 C 0.4865(2) 0.8455(2) 0.6396(2) 0.0678(12) Uani 1 d . .
H15A H 0.5057(2) 0.8833(2) 0.6716(2) 0.081 Uiso 1 calc R .
H15B H 0.4469(2) 0.8418(2) 0.6347(2) 0.081 Uiso 1 calc R .
C16 C 0.4805(2) 0.8563(2) 0.5606(2) 0.0563(10) Uani 1 d . .
C17 C 0.4797(2) 0.8473(2) 0.4516(2) 0.0596(10) Uani 1 d . .
C18 C 0.4849(2) 0.8268(2) 0.3881(3) 0.0754(13) Uani 1 d . .
H18 H 0.5006(2) 0.7861(2) 0.3869(3) 0.090 Uiso 1 calc R .
C19 C 0.4656(2) 0.8699(3) 0.3258(3) 0.096(2) Uani 1 d . .
H19 H 0.4681(2) 0.8572(3) 0.2821(3) 0.115 Uiso 1 calc R .
C20 C 0.4427(2) 0.9310(3) 0.3269(4) 0.108(2) Uani 1 d . .
H20 H 0.4303(2) 0.9581(3) 0.2841(4) 0.129 Uiso 1 calc R .
C21 C 0.4379(2) 0.9523(3) 0.3899(4) 0.097(2) Uani 1 d . .
H21 H 0.4226(2) 0.9932(3) 0.3912(4) 0.117 Uiso 1 calc R .
C22 C 0.4573(2) 0.9087(2) 0.4520(3) 0.0691(11) Uani 1 d . .
C23 C 0.6758(2) 0.7404(2) 0.8414(2) 0.0775(13) Uani 1 d . .
H23A H 0.6998(2) 0.7041(2) 0.8404(2) 0.093 Uiso 1 calc R .
H23B H 0.6939(2) 0.7804(2) 0.8361(2) 0.093 Uiso 1 calc R .
C24 C 0.67527(14) 0.7410(2) 0.9170(2) 0.0549(10) Uani 1 d . .
C25 C 0.6748(2) 0.7033(2) 1.0206(3) 0.0672(12) Uani 1 d . .
C26 C 0.6768(2) 0.6677(3) 1.0817(4) 0.111(2) Uani 1 d . .
H26 H 0.6808(2) 0.6226(3) 1.0841(4) 0.133 Uiso 1 calc R .
C27 C 0.6724(3) 0.7025(5) 1.1386(4) 0.139(4) Uani 1 d . .
H27 H 0.6728(3) 0.6804(5) 1.1800(4) 0.167 Uiso 1 calc R .
C28 C 0.6677(2) 0.7686(5) 1.1353(4) 0.128(3) Uani 1 d . .
H28 H 0.6657(2) 0.7904(5) 1.1754(4) 0.154 Uiso 1 calc R .
C29 C 0.6659(2) 0.8044(3) 1.0756(3) 0.088(2) Uani 1 d . .
H29 H 0.6624(2) 0.8496(3) 1.0743(3) 0.105 Uiso 1 calc R .
C30 C 0.66954(15) 0.7705(2) 1.0170(2) 0.0579(11) Uani 1 d . .
C31 C 0.6281(2) 0.7262(2) 0.4616(2) 0.0496(9) Uani 1 d . .
C32 C 0.5966(2) 0.6743(2) 0.4151(2) 0.0648(11) Uani 1 d . .
H32 H 0.5859(2) 0.6399(2) 0.4368(2) 0.078 Uiso 1 calc R .
C33 C 0.5806(2) 0.6720(3) 0.3381(3) 0.0829(14) Uani 1 d . .
H33 H 0.5597(2) 0.6362(3) 0.3084(3) 0.100 Uiso 1 calc R .
C34 C 0.5953(2) 0.7215(3) 0.3054(3) 0.090(2) Uani 1 d . .
H34 H 0.5839(2) 0.7200(3) 0.2529(3) 0.108 Uiso 1 calc R .
C35 C 0.6270(2) 0.7745(3) 0.3491(3) 0.0849(15) Uani 1 d . .
H35 H 0.6373(2) 0.8084(3) 0.3264(3) 0.102 Uiso 1 calc R .
C36 C 0.6435(2) 0.7766(2) 0.4279(2) 0.0657(11) Uani 1 d . .
H36 H 0.6650(2) 0.8121(2) 0.4577(2) 0.079 Uiso 1 calc R .
C37 C 0.69562(15) 0.6632(2) 0.6094(2) 0.0505(9) Uani 1 d . .
C38 C 0.7216(2) 0.6261(2) 0.5751(3) 0.0706(12) Uani 1 d . .
H38 H 0.7129(2) 0.6344(2) 0.5244(3) 0.085 Uiso 1 calc R .
C39 C 0.7608(2) 0.5763(2) 0.6168(4) 0.096(2) Uani 1 d . .
H39 H 0.7781(2) 0.5508(2) 0.5937(4) 0.116 Uiso 1 calc R .
C40 C 0.7741(2) 0.5646(3) 0.6921(4) 0.103(2) Uani 1 d . .
H40 H 0.8011(2) 0.5318(3) 0.7201(4) 0.124 Uiso 1 calc R .
C41 C 0.7487(3) 0.6002(3) 0.7257(3) 0.101(2) Uani 1 d . .
H41 H 0.7577(3) 0.5919(3) 0.7766(3) 0.121 Uiso 1 calc R .
C42 C 0.7095(2) 0.6486(2) 0.6846(3) 0.0794(13) Uani 1 d . .
H42 H 0.6915(2) 0.6725(2) 0.7081(3) 0.095 Uiso 1 calc R .
C43 C 0.6815(2) 0.8016(2) 0.6040(2) 0.0512(9) Uani 1 d . .
C44 C 0.7376(2) 0.8150(2) 0.6141(2) 0.0688(12) Uani 1 d . .
H44 H 0.7566(2) 0.7843(2) 0.5986(2) 0.083 Uiso 1 calc R .
C45 C 0.7663(2) 0.8728(2) 0.6467(3) 0.089(2) Uani 1 d . .
H45 H 0.8038(2) 0.8813(2) 0.6517(3) 0.107 Uiso 1 calc R .
C46 C 0.7401(2) 0.9166(3) 0.6711(4) 0.120(2) Uani 1 d . .
H46 H 0.7591(2) 0.9559(3) 0.6923(4) 0.144 Uiso 1 calc R .
C47 C 0.6855(2) 0.9037(3) 0.6650(4) 0.135(3) Uani 1 d . .
H47 H 0.6683(2) 0.9333(3) 0.6843(4) 0.161 Uiso 1 calc R .
C48 C 0.6558(2) 0.8466(2) 0.6300(3) 0.090(2) Uani 1 d . .
H48 H 0.6179(2) 0.8389(2) 0.6242(3) 0.109 Uiso 1 calc R .
C49 C 0.3869(4) 1.0530(3) 0.5589(6) 0.197(4) Uani 1 d . .
H49A H 0.3878(25) 1.0779(7) 0.6008(11) 0.236 Uiso 1 calc R .
H49B H 0.3473(11) 1.0539(4) 0.5157(21) 0.236 Uiso 1 calc R .
H49C H 0.4144(16) 1.0715(10) 0.5440(33) 0.236 Uiso 1 calc 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
Ag 0.0427(2) 0.0662(2) 0.0552(2) -0.0095(2) 0.02577(13) -0.0084(2)
P 0.0392(5) 0.0524(6) 0.0566(6) -0.0094(5) 0.0253(5) -0.0035(4)
O1 0.113(3) 0.168(4) 0.162(4) 0.102(3) 0.067(3) 0.038(3)
O2 0.126(4) 0.233(5) 0.094(3) 0.010(3) 0.051(3) 0.002(3)
O3 0.173(5) 0.173(5) 0.161(4) -0.039(3) 0.111(4) -0.014(3)
O4 0.095(3) 0.086(3) 0.229(5) 0.038(3) 0.078(3) 0.023(2)
O5 0.130(3) 0.073(3) 0.276(6) -0.001(3) 0.138(4) 0.011(2)
N1 0.037(2) 0.056(2) 0.043(2) -0.0029(15) 0.0144(14) -0.0054(14)
N2 0.058(2) 0.056(2) 0.047(2) 0.002(2) 0.027(2) -0.009(2)
N3 0.042(2) 0.060(2) 0.058(2) -0.009(2) 0.020(2) -0.001(2)
N4 0.059(2) 0.057(2) 0.097(3) -0.006(2) 0.035(2) 0.007(2)
N5 0.042(2) 0.065(2) 0.050(2) -0.005(2) 0.0077(15) 0.002(2)
N6 0.050(2) 0.059(2) 0.067(2) -0.013(2) 0.007(2) -0.004(2)
N7 0.087(3) 0.096(3) 0.067(3) 0.017(3) 0.042(3) -0.007(3)
C1 0.034(2) 0.058(2) 0.042(2) -0.001(2) 0.015(2) 0.003(2)
C2 0.053(2) 0.062(3) 0.051(2) 0.004(2) 0.025(2) -0.001(2)
C3 0.064(3) 0.073(3) 0.042(2) 0.001(2) 0.020(2) 0.003(2)
C4 0.063(3) 0.062(3) 0.047(2) -0.012(2) 0.014(2) -0.002(2)
C5 0.061(3) 0.053(2) 0.061(3) -0.009(2) 0.026(2) -0.015(2)
C6 0.045(2) 0.050(2) 0.047(2) 0.000(2) 0.021(2) 0.001(2)
C7 0.038(2) 0.053(2) 0.046(2) -0.003(2) 0.019(2) 0.000(2)
C8 0.058(2) 0.073(3) 0.044(2) -0.002(2) 0.025(2) -0.002(2)
C9 0.045(2) 0.073(3) 0.035(2) -0.007(2) 0.020(2) -0.004(2)
C10 0.037(2) 0.077(3) 0.042(2) -0.014(2) 0.016(2) -0.004(2)
C11 0.044(2) 0.075(3) 0.047(2) -0.012(2) 0.022(2) 0.004(2)
C12 0.050(2) 0.083(3) 0.057(2) -0.024(2) 0.029(2) -0.017(2)
C13 0.035(2) 0.099(4) 0.040(2) -0.016(2) 0.013(2) -0.002(2)
C14 0.043(2) 0.084(3) 0.039(2) -0.003(2) 0.016(2) 0.009(2)
C15 0.060(3) 0.075(3) 0.070(3) -0.016(2) 0.032(2) 0.003(2)
C16 0.040(2) 0.054(3) 0.067(3) -0.011(2) 0.020(2) -0.001(2)
C17 0.042(2) 0.066(3) 0.069(3) -0.008(2) 0.024(2) -0.006(2)
C18 0.057(3) 0.087(3) 0.078(3) -0.002(3) 0.029(3) 0.000(2)
C19 0.081(4) 0.130(5) 0.078(4) 0.008(4) 0.039(3) -0.006(3)
C20 0.092(4) 0.128(5) 0.098(5) 0.034(4) 0.041(4) 0.005(4)
C21 0.084(4) 0.089(4) 0.111(5) 0.027(4) 0.041(3) 0.016(3)
C22 0.051(2) 0.074(3) 0.080(3) 0.003(3) 0.030(2) -0.001(2)
C23 0.038(2) 0.129(4) 0.054(3) -0.021(3) 0.013(2) -0.008(2)
C24 0.024(2) 0.075(3) 0.048(2) -0.007(2) 0.002(2) -0.004(2)
C25 0.036(2) 0.087(4) 0.061(3) 0.002(3) 0.008(2) -0.017(2)
C26 0.075(4) 0.137(5) 0.089(4) 0.025(4) 0.014(3) -0.043(3)
C27 0.077(4) 0.255(10) 0.076(4) 0.019(6) 0.029(3) -0.064(6)
C28 0.050(3) 0.262(10) 0.068(4) -0.033(6) 0.024(3) -0.026(5)
C29 0.049(3) 0.136(5) 0.063(3) -0.024(3) 0.014(2) 0.006(3)
C30 0.029(2) 0.082(3) 0.048(2) -0.009(2) 0.007(2) -0.001(2)
C31 0.043(2) 0.051(2) 0.056(2) -0.006(2) 0.024(2) 0.002(2)
C32 0.063(3) 0.071(3) 0.063(3) -0.016(2) 0.032(2) -0.007(2)
C33 0.077(3) 0.097(4) 0.072(3) -0.027(3) 0.033(3) -0.011(3)
C34 0.087(4) 0.119(5) 0.054(3) -0.012(3) 0.024(3) 0.018(3)
C35 0.082(3) 0.106(4) 0.067(3) 0.025(3) 0.037(3) 0.020(3)
C36 0.063(3) 0.065(3) 0.065(3) 0.000(2) 0.027(2) 0.004(2)
C37 0.042(2) 0.047(2) 0.063(3) -0.007(2) 0.025(2) -0.009(2)
C38 0.065(3) 0.068(3) 0.091(3) 0.007(2) 0.047(3) 0.012(2)
C39 0.081(4) 0.078(4) 0.146(5) 0.010(4) 0.068(4) 0.024(3)
C40 0.077(4) 0.082(4) 0.117(5) 0.029(4) 0.019(4) 0.013(3)
C41 0.111(4) 0.088(4) 0.069(4) 0.007(3) 0.016(3) 0.004(3)
C42 0.082(3) 0.080(3) 0.063(3) -0.007(3) 0.025(3) 0.004(3)
C43 0.042(2) 0.050(2) 0.061(2) -0.009(2) 0.023(2) 0.001(2)
C44 0.051(2) 0.063(3) 0.095(3) -0.019(2) 0.037(2) -0.009(2)
C45 0.052(3) 0.082(4) 0.121(4) -0.017(3) 0.031(3) -0.017(3)
C46 0.072(4) 0.069(4) 0.177(6) -0.055(4) 0.025(4) -0.014(3)
C47 0.075(4) 0.089(4) 0.211(7) -0.088(4) 0.046(4) -0.011(3)
C48 0.053(3) 0.081(3) 0.126(4) -0.043(3) 0.034(3) -0.011(2)
C49 0.192(8) 0.097(5) 0.380(13) 0.026(7) 0.201(9) 0.013(5)
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 N1 2.249(3) . ?
Ag N3 2.341(3) . ?
Ag P 2.4205(10) . ?
P C37 1.811(4) . ?
P C31 1.819(4) . ?
P C43 1.820(4) . ?
O1 N7 1.183(5) . ?
O2 N7 1.186(5) . ?
O3 N7 1.212(5) . ?
O5 C49 1.293(6) . ?
N1 C7 1.325(4) . ?
N1 C1 1.396(4) . ?
N2 C7 1.344(4) . ?
N2 C6 1.375(4) . ?
N3 C16 1.309(4) . ?
N3 C17 1.396(5) . ?
N4 C16 1.360(5) . ?
N4 C22 1.379(5) . ?
N5 C24 1.300(5) . ?
N5 C30 1.391(5) . ?
N6 C24 1.342(5) . ?
N6 C25 1.382(5) . ?
C1 C6 1.390(5) . ?
C1 C2 1.393(5) . ?
C2 C3 1.377(5) . ?
C3 C4 1.385(5) . ?
C4 C5 1.366(5) . ?
C5 C6 1.384(5) . ?
C7 C8 1.488(5) . ?
C8 C9 1.507(5) . ?
C9 C14 1.377(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.386(5) . ?
C11 C12 1.398(5) . ?
C11 C15 1.492(5) . ?
C12 C13 1.378(5) . ?
C13 C14 1.381(5) . ?
C13 C23 1.527(5) . ?
C15 C16 1.505(5) . ?
C17 C22 1.382(6) . ?
C17 C18 1.387(6) . ?
C18 C19 1.395(6) . ?
C19 C20 1.386(7) . ?
C20 C21 1.375(7) . ?
C21 C22 1.400(6) . ?
C23 C24 1.495(5) . ?
C25 C30 1.381(6) . ?
C25 C26 1.387(6) . ?
C26 C27 1.375(9) . ?
C27 C28 1.358(9) . ?
C28 C29 1.368(8) . ?
C29 C30 1.386(6) . ?
C31 C36 1.383(5) . ?
C31 C32 1.383(5) . ?
C32 C33 1.370(6) . ?
C33 C34 1.348(6) . ?
C34 C35 1.381(6) . ?
C35 C36 1.400(6) . ?
C37 C38 1.379(5) . ?
C37 C42 1.380(5) . ?
C38 C39 1.388(6) . ?
C39 C40 1.376(7) . ?
C40 C41 1.341(7) . ?
C41 C42 1.366(6) . ?
C43 C48 1.366(5) . ?
C43 C44 1.373(5) . ?
C44 C45 1.380(5) . ?
C45 C46 1.339(7) . ?
C46 C47 1.364(7) . ?
C47 C48 1.385(6) . ?