#------------------------------------------------------------------------------
#$Date: 2017-12-20 19:38:12 +0200 (Wed, 20 Dec 2017) $
#$Revision: 204405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548503.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_1548503
loop_
_publ_author_name
'Lin Rong Er'
_publ_section_title
;
 Gold rectangle, silver rings and helices - A study of self-assembly and
 molecular recognition of metallo-supramolecules
;
_journal_name_full
'Ph.D Thesis - NATIONAL UNIVERSITY OF SINGAPORE'
_journal_page_first              1
_journal_year                    2005
_chemical_formula_sum            'C42 H32.5 Ag F3 N1.5 O3 P2 S'
_chemical_formula_weight         865.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.907(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.092(2)
_cell_length_b                   9.7574(15)
_cell_length_c                   29.812(5)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.973
_cell_measurement_theta_min      2.201
_cell_volume                     4011.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.950046
_exptl_absorpt_correction_T_min  0.774908
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick, 1996)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.196
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                4162
_reflns_number_total             7077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            complex1.CIF
_cod_data_source_block           1281
_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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C42 H32.50 Ag F3 N1.50 O3 P2 S'
_cod_database_code               1548503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.93544(4) 0.00779(6) 0.350758(19) 0.0420(2) Uani 1 1 d . . .
P1 P 0.78666(13) 0.05579(17) 0.29112(6) 0.0306(4) Uani 1 1 d . . .
P2 P 1.10597(13) -0.07564(18) 0.37310(6) 0.0324(4) Uani 1 1 d . . .
C1 C 0.8015(4) 0.1488(6) 0.2387(2) 0.0269(14) Uani 1 1 d . . .
C2 C 0.7328(5) 0.2383(6) 0.2138(2) 0.0305(15) Uani 1 1 d . . .
C3 C 0.6368(5) 0.2548(7) 0.2224(2) 0.0378(17) Uani 1 1 d . . .
H3 H 0.6223 0.2164 0.2491 0.045 Uiso 1 1 calc R . .
C4 C 0.5660(5) 0.3245(8) 0.1930(3) 0.048(2) Uani 1 1 d . . .
H4 H 0.5036 0.3319 0.1994 0.057 Uiso 1 1 calc R . .
C5 C 0.5860(5) 0.3857(8) 0.1529(3) 0.049(2) Uani 1 1 d . . .
H5 H 0.5360 0.4284 0.1318 0.059 Uiso 1 1 calc R . .
C6 C 0.6777(5) 0.3827(7) 0.1450(2) 0.0401(17) Uani 1 1 d . . .
H6 H 0.6906 0.4278 0.1190 0.048 Uiso 1 1 calc R . .
C7 C 0.7546(4) 0.3133(6) 0.1749(2) 0.0308(15) Uani 1 1 d . . .
C8 C 0.8471(5) 0.3044(6) 0.1653(2) 0.0307(15) Uani 1 1 d . . .
C9 C 0.9109(4) 0.1998(6) 0.1862(2) 0.0273(14) Uani 1 1 d . . .
C10 C 0.9961(5) 0.1671(7) 0.1704(2) 0.0378(17) Uani 1 1 d . . .
H10 H 1.0140 0.2223 0.1477 0.045 Uiso 1 1 calc R . .
C11 C 1.0527(5) 0.0592(7) 0.1868(3) 0.0436(19) Uani 1 1 d . . .
H11 H 1.1083 0.0390 0.1752 0.052 Uiso 1 1 calc R . .
C12 C 1.0276(5) -0.0230(7) 0.2216(2) 0.0424(18) Uani 1 1 d . . .
H12 H 1.0661 -0.0991 0.2329 0.051 Uiso 1 1 calc R . .
C13 C 0.9482(5) 0.0073(6) 0.2388(2) 0.0353(16) Uani 1 1 d . . .
H13 H 0.9340 -0.0477 0.2625 0.042 Uiso 1 1 calc R . .
C14 C 0.8857(5) 0.1183(6) 0.2225(2) 0.0291(15) Uani 1 1 d . . .
C1A C 0.7102(5) -0.0912(7) 0.2699(2) 0.0329(16) Uani 1 1 d . . .
C2A C 0.6332(5) -0.0842(8) 0.2338(3) 0.050(2) Uani 1 1 d . . .
H2A H 0.6168 0.0004 0.2192 0.060 Uiso 1 1 calc R . .
C3A C 0.5784(6) -0.1993(9) 0.2182(3) 0.062(2) Uani 1 1 d . . .
H3A H 0.5260 -0.1928 0.1931 0.074 Uiso 1 1 calc R . .
C4A C 0.6013(7) -0.3219(8) 0.2397(3) 0.062(2) Uani 1 1 d . . .
H4A H 0.5644 -0.4005 0.2296 0.074 Uiso 1 1 calc R . .
C5A C 0.6783(7) -0.3293(9) 0.2759(4) 0.078(3) Uani 1 1 d . . .
H5A H 0.6948 -0.4140 0.2905 0.094 Uiso 1 1 calc R . .
C6A C 0.7325(6) -0.2138(7) 0.2914(3) 0.051(2) Uani 1 1 d . . .
H6A H 0.7846 -0.2201 0.3167 0.062 Uiso 1 1 calc R . .
C1B C 0.7178(5) 0.1624(7) 0.3233(2) 0.0316(15) Uani 1 1 d . . .
C2B C 0.7435(6) 0.2995(7) 0.3313(3) 0.0467(19) Uani 1 1 d . . .
H2B H 0.7898 0.3398 0.3168 0.056 Uiso 1 1 calc R . .
C3B C 0.7004(6) 0.3756(8) 0.3606(3) 0.053(2) Uani 1 1 d . . .
H3B H 0.7168 0.4686 0.3654 0.063 Uiso 1 1 calc R . .
C4B C 0.6349(6) 0.3188(9) 0.3827(3) 0.058(2) Uani 1 1 d . . .
H4B H 0.6064 0.3717 0.4027 0.069 Uiso 1 1 calc R . .
C5B C 0.6106(6) 0.1819(9) 0.3754(3) 0.056(2) Uani 1 1 d . . .
H5B H 0.5657 0.1420 0.3908 0.067 Uiso 1 1 calc R . .
C6B C 0.6517(5) 0.1025(7) 0.3455(2) 0.0424(18) Uani 1 1 d . . .
H6B H 0.6346 0.0098 0.3405 0.051 Uiso 1 1 calc R . .
C1C C 1.1398(5) -0.1516(7) 0.4289(2) 0.0370(17) Uani 1 1 d . . .
C2C C 1.1072(6) -0.0915(8) 0.4651(3) 0.053(2) Uani 1 1 d . . .
H2C H 1.0693 -0.0116 0.4598 0.064 Uiso 1 1 calc R . .
C3C C 1.1288(7) -0.1453(10) 0.5083(3) 0.068(3) Uani 1 1 d . . .
H3C H 1.1078 -0.1010 0.5325 0.082 Uiso 1 1 calc R . .
C4C C 1.1807(7) -0.2630(12) 0.5160(3) 0.076(3) Uani 1 1 d . . .
H4C H 1.1961 -0.3000 0.5457 0.091 Uiso 1 1 calc R . .
C5C C 1.2105(7) -0.3275(10) 0.4811(4) 0.077(3) Uani 1 1 d . . .
H5C H 1.2449 -0.4105 0.4866 0.092 Uiso 1 1 calc R . .
C6C C 1.1906(6) -0.2718(9) 0.4369(3) 0.057(2) Uani 1 1 d . . .
H6C H 1.2119 -0.3165 0.4129 0.068 Uiso 1 1 calc R . .
C1D C 1.1751(5) 0.0841(7) 0.3756(2) 0.0379(17) Uani 1 1 d . . .
C2D C 1.1681(6) 0.1576(8) 0.3354(3) 0.051(2) Uani 1 1 d . . .
H2S H 1.1335 0.1205 0.3077 0.061 Uiso 1 1 calc R . .
C3D C 1.2110(6) 0.2850(9) 0.3353(4) 0.069(3) Uani 1 1 d . . .
H3D H 1.2052 0.3343 0.3077 0.082 Uiso 1 1 calc R . .
C4D C 1.2609(7) 0.3378(9) 0.3746(4) 0.077(3) Uani 1 1 d . . .
H4D H 1.2918 0.4232 0.3745 0.092 Uiso 1 1 calc R . .
C5D C 1.2673(7) 0.2676(10) 0.4154(4) 0.082(3) Uani 1 1 d . . .
H5D H 1.2996 0.3077 0.4430 0.098 Uiso 1 1 calc R . .
C6D C 1.2265(6) 0.1382(8) 0.4160(3) 0.057(2) Uani 1 1 d . . .
H6D H 1.2338 0.0884 0.4435 0.068 Uiso 1 1 calc R . .
S1 S 0.83776(15) -0.2286(2) 0.42774(7) 0.0520(5) Uani 1 1 d . . .
O1 O 0.8416(4) -0.1002(6) 0.40494(19) 0.0641(16) Uani 1 1 d . . .
O2 O 0.8468(5) -0.3448(6) 0.3999(2) 0.080(2) Uani 1 1 d . . .
O3 O 0.8886(5) -0.2345(8) 0.4748(2) 0.095(2) Uani 1 1 d . . .
C15 C 0.7131(7) -0.2372(10) 0.4320(4) 0.069(3) Uani 1 1 d . . .
F1 F 0.6544(4) -0.2374(7) 0.3922(2) 0.104(2) Uani 1 1 d . . .
F2 F 0.6892(5) -0.1359(7) 0.4564(3) 0.125(3) Uani 1 1 d . . .
F3 F 0.6970(4) -0.3539(6) 0.4536(2) 0.108(2) Uani 1 1 d . . .
N1 N 0.9620(5) 0.2210(7) 0.3908(3) 0.064(2) Uani 1 1 d . . .
C16 C 1.0309(7) 0.4315(9) 0.4390(3) 0.082(3) Uani 1 1 d . . .
H16A H 0.9778 0.4878 0.4445 0.123 Uiso 1 1 calc R . .
H16B H 1.0709 0.4846 0.4225 0.123 Uiso 1 1 calc R . .
H16C H 1.0699 0.4014 0.4680 0.123 Uiso 1 1 calc R . .
C17 C 0.9921(6) 0.3122(8) 0.4117(3) 0.051(2) Uani 1 1 d . . .
C2S C 0.5000 1.0000 0.5000 0.216(8) Uiso 1 2 d SD . .
H2SA H 0.4554 1.0433 0.5159 0.324 Uiso 0.50 1 d PR . .
H2SB H 0.5651 1.0133 0.5169 0.324 Uiso 0.50 1 d PR . .
H2SC H 0.4934 1.0397 0.4701 0.324 Uiso 0.50 1 d PR . .
C1S C 0.476(3) 0.8446(11) 0.4950(16) 0.216(8) Uiso 0.50 1 d PD . .
N1S N 0.475(3) 0.7339(16) 0.4870(13) 0.216(8) Uiso 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N1 Ag1 P2 96.18(18) . .
N1 Ag1 P1 102.38(18) . .
P2 Ag1 P1 150.73(6) . .
N1 Ag1 O1 95.3(2) . .
P2 Ag1 O1 107.24(14) . .
P1 Ag1 O1 93.47(15) . .
C1B P1 C1A 106.8(3) . .
C1B P1 C1 109.2(3) . .
C1A P1 C1 104.7(3) . .
C1B P1 Ag1 101.1(2) . .
C1A P1 Ag1 116.6(2) . .
C1 P1 Ag1 117.8(2) . .
C1C P2 C1D 106.1(3) . .
C1C P2 C8 104.6(3) . 2_745
C1D P2 C8 107.9(3) . 2_745
C1C P2 Ag1 116.1(2) . .
C1D P2 Ag1 102.0(2) . .
C8 P2 Ag1 119.2(2) 2_745 .
C2 C1 C14 119.5(6) . .
C2 C1 P1 124.5(5) . .
C14 C1 P1 115.9(5) . .
C1 C2 C3 123.4(6) . .
C1 C2 C7 119.9(6) . .
C3 C2 C7 116.6(6) . .
C4 C3 C2 122.1(6) . .
C3 C4 C5 120.3(7) . .
C6 C5 C4 120.0(7) . .
C5 C6 C7 121.9(6) . .
C8 C7 C6 121.6(6) . .
C8 C7 C2 119.5(6) . .
C6 C7 C2 118.6(6) . .
C7 C8 C9 119.4(6) . .
C7 C8 P2 123.8(5) . 2_755
C9 C8 P2 116.8(5) . 2_755
C10 C9 C8 121.5(6) . .
C10 C9 C14 118.8(6) . .
C8 C9 C14 119.6(6) . .
C11 C10 C9 122.3(6) . .
C10 C11 C12 119.3(7) . .
C13 C12 C11 120.3(6) . .
C12 C13 C14 122.7(6) . .
C1 C14 C13 123.7(6) . .
C1 C14 C9 119.8(5) . .
C13 C14 C9 116.4(6) . .
C6A C1A C2A 118.9(7) . .
C6A C1A P1 117.7(5) . .
C2A C1A P1 123.4(5) . .
C1A C2A C3A 121.4(7) . .
C4A C3A C2A 119.5(8) . .
C3A C4A C5A 119.3(8) . .
C4A C5A C6A 120.9(8) . .
C1A C6A C5A 120.0(7) . .
C6B C1B C2B 120.1(6) . .
C6B C1B P1 119.7(5) . .
C2B C1B P1 119.3(5) . .
C3B C2B C1B 119.5(7) . .
C4B C3B C2B 121.2(7) . .
C3B C4B C5B 119.3(7) . .
C4B C5B C6B 121.0(7) . .
C1B C6B C5B 118.8(7) . .
C6C C1C C2C 118.1(7) . .
C6C C1C P2 123.0(6) . .
C2C C1C P2 118.7(6) . .
C3C C2C C1C 121.7(8) . .
C4C C3C C2C 119.6(9) . .
C5C C4C C3C 120.4(9) . .
C4C C5C C6C 120.5(9) . .
C1C C6C C5C 119.6(8) . .
C6D C1D C2D 119.4(7) . .
C6D C1D P2 122.7(6) . .
C2D C1D P2 117.6(6) . .
C3D C2D C1D 121.0(8) . .
C4D C3D C2D 119.7(9) . .
C3D C4D C5D 120.4(8) . .
C4D C5D C6D 120.7(9) . .
C1D C6D C5D 118.8(8) . .
O2 S1 O1 113.7(4) . .
O2 S1 O3 116.7(5) . .
O1 S1 O3 116.0(4) . .
O2 S1 C15 102.2(4) . .
O1 S1 C15 102.1(4) . .
O3 S1 C15 103.1(5) . .
S1 O1 Ag1 138.3(4) . .
F1 C15 F2 108.6(9) . .
F1 C15 F3 107.2(9) . .
F2 C15 F3 106.5(8) . .
F1 C15 S1 112.6(7) . .
F2 C15 S1 111.8(7) . .
F3 C15 S1 109.7(7) . .
C17 N1 Ag1 166.8(7) . .
N1 C17 C16 179.7(10) . .
C1S C2S C1S 180.000(11) 3_676 .
N1S C1S C2S 165(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.389(7) .
Ag1 P2 2.4941(19) .
Ag1 P1 2.4976(19) .
Ag1 O1 2.519(5) .
P1 C1B 1.825(7) .
P1 C1A 1.826(7) .
P1 C1 1.856(6) .
P2 C1C 1.794(7) .
P2 C1D 1.832(7) .
P2 C8 1.853(6) 2_745
C1 C2 1.399(9) .
C1 C14 1.401(8) .
C2 C3 1.437(9) .
C2 C7 1.456(9) .
C3 C4 1.366(9) .
C4 C5 1.415(10) .
C5 C6 1.360(9) .
C6 C7 1.426(9) .
C7 C8 1.394(9) .
C8 C9 1.416(8) .
C8 P2 1.853(6) 2_755
C9 C10 1.413(9) .
C9 C14 1.447(9) .
C10 C11 1.350(9) .
C11 C12 1.412(10) .
C12 C13 1.356(9) .
C13 C14 1.417(8) .
C1A C6A 1.363(9) .
C1A C2A 1.364(10) .
C2A C3A 1.387(10) .
C3A C4A 1.363(12) .
C4A C5A 1.365(12) .
C5A C6A 1.387(11) .
C1B C6B 1.379(9) .
C1B C2B 1.394(9) .
C2B C3B 1.380(10) .
C3B C4B 1.357(11) .
C4B C5B 1.384(11) .
C5B C6B 1.394(10) .
C1C C6C 1.369(10) .
C1C C2C 1.388(10) .
C2C C3C 1.364(11) .
C3C C4C 1.355(13) .
C4C C5C 1.355(13) .
C5C C6C 1.399(11) .
C1D C6D 1.375(10) .
C1D C2D 1.383(10) .
C2D C3D 1.383(11) .
C3D C4D 1.341(13) .
C4D C5D 1.381(13) .
C5D C6D 1.389(11) .
S1 O2 1.426(6) .
S1 O1 1.432(6) .
S1 O3 1.438(7) .
S1 C15 1.790(10) .
C15 F1 1.298(11) .
C15 F2 1.311(11) .
C15 F3 1.349(10) .
N1 C17 1.118(10) .
C16 C17 1.461(12) .
C2S C1S 1.555(5) 3_676
C2S C1S 1.555(5) .
C1S N1S 1.106(5) .
