#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200378.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_7200378
loop_
_publ_author_name
'Park, Sunhong'
'Lee, So Young'
'Jo, Minhye'
'Lee, Jai Young'
'Lee, Shim Sung'
_publ_section_title
;
 Molecular botanical garden: assembly of supramolecular silver(I) and
 mercury(II) complexes of NS2-donor macrocycles with flower-, leaf- and
 tree-shaped structures
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              43
_journal_paper_doi               10.1039/b814051k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C72 H102 Ag6 F36 N6 P6 S12'
_chemical_formula_weight         2953.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.322(3)
_cell_length_b                   36.322(3)
_cell_length_c                   36.322(3)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.51
_cell_volume                     47919(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1461
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            145662
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             23424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0433
_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)+(0.0630P)²+109.9608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3939
_reflns_number_total             5010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814051k.txt
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        47921(8)
_cod_original_sg_symbol_H-M      Ia-3d
_cod_database_code               7200378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
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 0.525679(7) 0.064676(7) 0.094309(7) 0.03735(11) Uani 1 1 d . . .
P1 P 0.5000 0.2500 0.03397(5) 0.0618(5) Uani 1 2 d S . .
P2 P 0.5000 0.0000 0.0000 0.0327(4) Uani 1 6 d S . .
P3 P 0.58305(3) -0.08305(3) 0.08305(3) 0.0486(4) Uani 1 3 d S . .
F1 F 0.5000 0.2500 0.07744(14) 0.1035(17) Uani 1 2 d S . .
F2 F 0.52596(12) 0.28542(10) 0.03489(12) 0.1047(13) Uani 1 1 d . . .
F3 F 0.46556(13) 0.27488(12) 0.03443(17) 0.1388(19) Uani 1 1 d . . .
F4 F 0.5000 0.2500 -0.00813(16) 0.166(3) Uani 1 2 d S . .
F5 F 0.52894(8) 0.01458(8) 0.02919(8) 0.0652(7) Uani 1 1 d . . .
F6 F 0.59160(10) -0.07483(11) 0.12494(8) 0.0861(10) Uani 1 1 d . . .
F7 F 0.59025(8) -0.04056(7) 0.07364(8) 0.0641(7) Uani 1 1 d . . .
S1 S 0.46030(2) 0.03631(2) 0.10288(2) 0.03169(18) Uani 1 1 d . . .
S2 S 0.55121(3) 0.08957(3) 0.15680(3) 0.0465(2) Uani 1 1 d . . .
N1 N 0.54107(9) 0.00914(9) 0.12300(9) 0.0436(7) Uani 1 1 d . . .
H1 H 0.5490 -0.0076 0.1045 0.052 Uiso 1 1 calc R . .
C1 C 0.45254(10) 0.10090(10) 0.13859(10) 0.0381(8) Uani 1 1 d . . .
C2 C 0.44475(10) 0.06067(10) 0.14428(10) 0.0403(8) Uani 1 1 d . . .
H2A H 0.4181 0.0567 0.1481 0.048 Uiso 1 1 calc R . .
H2B H 0.4581 0.0515 0.1662 0.048 Uiso 1 1 calc R . .
C3 C 0.47543(12) -0.00851(10) 0.11876(11) 0.0442(8) Uani 1 1 d . . .
H3A H 0.4553 -0.0199 0.1332 0.053 Uiso 1 1 calc R . .
H3B H 0.4801 -0.0244 0.0971 0.053 Uiso 1 1 calc R . .
C4 C 0.50956(12) -0.00738(11) 0.14199(11) 0.0483(9) Uani 1 1 d . . .
H4A H 0.5044 0.0069 0.1646 0.058 Uiso 1 1 calc R . .
H4B H 0.5160 -0.0328 0.1495 0.058 Uiso 1 1 calc R . .
C5 C 0.57251(13) 0.01606(14) 0.14789(15) 0.0643(13) Uani 1 1 d . . .
H5A H 0.5940 0.0235 0.1329 0.077 Uiso 1 1 calc R . .
H5B H 0.5789 -0.0072 0.1605 0.077 Uiso 1 1 calc R . .
C6 C 0.56544(14) 0.04532(14) 0.17658(14) 0.0635(13) Uani 1 1 d . . .
H6A H 0.5882 0.0491 0.1912 0.076 Uiso 1 1 calc R . .
H6B H 0.5460 0.0366 0.1936 0.076 Uiso 1 1 calc R . .
C7 C 0.50837(12) 0.10130(13) 0.18144(11) 0.0521(10) Uani 1 1 d . . .
H7A H 0.4972 0.0787 0.1918 0.062 Uiso 1 1 calc R . .
H7B H 0.5140 0.1182 0.2021 0.062 Uiso 1 1 calc R . .
C8 C 0.48199(10) 0.11921(11) 0.15563(10) 0.0411(8) Uani 1 1 d . . .
C9 C 0.48734(12) 0.15595(11) 0.14727(13) 0.0528(10) Uani 1 1 d . . .
H9A H 0.5068 0.1688 0.1591 0.063 Uiso 1 1 calc R . .
C10 C 0.46556(12) 0.17469(11) 0.12245(15) 0.0573(11) Uani 1 1 d . . .
H10A H 0.4704 0.1998 0.1168 0.069 Uiso 1 1 calc R . .
C11 C 0.43696(12) 0.15650(12) 0.10613(13) 0.0538(10) Uani 1 1 d . . .
H11A H 0.4217 0.1690 0.0890 0.065 Uiso 1 1 calc R . .
C12 C 0.43010(10) 0.12014(11) 0.11442(11) 0.0431(8) Uani 1 1 d . . .
H12A H 0.4097 0.1080 0.1034 0.052 Uiso 1 1 calc 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'
N N 0.0061 0.0033 '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'
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
N1 Ag1 S1 144.23(9) . 60_656 ?
N1 Ag1 S1 79.84(8) . . ?
S1 Ag1 S1 117.63(2) 60_656 . ?
N1 Ag1 S2 80.01(8) . . ?
S1 Ag1 S2 116.81(3) 60_656 . ?
S1 Ag1 S2 110.87(3) . . ?
F4 P1 F3 90.6(2) . 26_554 ?
F4 P1 F3 90.6(2) . . ?
F3 P1 F3 178.8(5) 26_554 . ?
F4 P1 F1 180.0 . . ?
F3 P1 F1 89.4(2) 26_554 . ?
F3 P1 F1 89.4(2) . . ?
F4 P1 F2 91.20(17) . 26_554 ?
F3 P1 F2 90.4(2) 26_554 26_554 ?
F3 P1 F2 89.6(2) . 26_554 ?
F1 P1 F2 88.80(17) . 26_554 ?
F4 P1 F2 91.20(17) . . ?
F3 P1 F2 89.6(2) 26_554 . ?
F3 P1 F2 90.4(2) . . ?
F1 P1 F2 88.80(17) . . ?
F2 P1 F2 177.6(3) 26_554 . ?
F5 P2 F5 89.92(15) 49_655 12_554 ?
F5 P2 F5 180.0(2) 49_655 . ?
F5 P2 F5 90.08(15) 12_554 . ?
F5 P2 F5 89.92(15) 49_655 6 ?
F5 P2 F5 90.08(15) 12_554 6 ?
F5 P2 F5 90.08(15) . 6 ?
F5 P2 F5 90.08(15) 49_655 54_655 ?
F5 P2 F5 89.92(15) 12_554 54_655 ?
F5 P2 F5 89.92(15) . 54_655 ?
F5 P2 F5 180.0(2) 6 54_655 ?
F5 P2 F5 90.08(15) 49_655 60_656 ?
F5 P2 F5 180.0(2) 12_554 60_656 ?
F5 P2 F5 89.92(15) . 60_656 ?
F5 P2 F5 89.92(15) 6 60_656 ?
F5 P2 F5 90.08(15) 54_655 60_656 ?
F6 P3 F6 91.7(2) 12_554 . ?
F6 P3 F6 91.7(2) 12_554 6 ?
F6 P3 F6 91.7(2) . 6 ?
F6 P3 F7 89.53(17) 12_554 6 ?
F6 P3 F7 178.2(2) . 6 ?
F6 P3 F7 89.50(17) 6 6 ?
F6 P3 F7 89.50(17) 12_554 12_554 ?
F6 P3 F7 89.53(17) . 12_554 ?
F6 P3 F7 178.2(2) 6 12_554 ?
F7 P3 F7 89.22(17) 6 12_554 ?
F6 P3 F7 178.2(2) 12_554 . ?
F6 P3 F7 89.50(17) . . ?
F6 P3 F7 89.53(17) 6 . ?
F7 P3 F7 89.22(17) 6 . ?
F7 P3 F7 89.22(17) 12_554 . ?
C3 S1 C2 105.41(18) . . ?
C3 S1 Ag1 106.49(13) . 54_655 ?
C2 S1 Ag1 106.92(13) . 54_655 ?
C3 S1 Ag1 96.71(13) . . ?
C2 S1 Ag1 100.82(11) . . ?
Ag1 S1 Ag1 137.03(3) 54_655 . ?
C6 S2 C7 104.5(2) . . ?
C6 S2 Ag1 97.87(15) . . ?
C7 S2 Ag1 101.65(13) . . ?
C4 N1 C5 112.7(4) . . ?
C4 N1 Ag1 112.1(2) . . ?
C5 N1 Ag1 108.1(3) . . ?
C12 C1 C8 119.2(3) . . ?
C12 C1 C2 117.8(3) . . ?
C8 C1 C2 122.9(4) . . ?
C1 C2 S1 107.4(2) . . ?
C4 C3 S1 113.9(3) . . ?
N1 C4 C3 113.1(3) . . ?
N1 C5 C6 114.2(4) . . ?
C5 C6 S2 113.2(3) . . ?
C8 C7 S2 109.8(3) . . ?
C9 C8 C1 117.9(4) . . ?
C9 C8 C7 118.0(4) . . ?
C1 C8 C7 124.1(4) . . ?
C10 C9 C8 122.6(4) . . ?
C11 C10 C9 118.8(4) . . ?
C10 C11 C12 120.4(4) . . ?
C11 C12 C1 121.0(4) . . ?
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
Ag1 N1 2.338(3) . ?
Ag1 S1 2.4515(9) 60_656 ?
Ag1 S1 2.6071(9) . ?
Ag1 S2 2.6135(11) . ?
P1 F4 1.529(6) . ?
P1 F3 1.544(4) 26_554 ?
P1 F3 1.544(4) . ?
P1 F1 1.579(5) . ?
P1 F2 1.596(4) 26_554 ?
P1 F2 1.596(4) . ?
P2 F5 1.584(2) 49_655 ?
P2 F5 1.584(2) 12_554 ?
P2 F5 1.584(2) . ?
P2 F5 1.584(2) 6 ?
P2 F5 1.584(2) 54_655 ?
P2 F5 1.584(2) 60_656 ?
P3 F6 1.581(3) 12_554 ?
P3 F6 1.581(3) . ?
P3 F6 1.581(3) 6 ?
P3 F7 1.602(3) 6 ?
P3 F7 1.602(3) 12_554 ?
P3 F7 1.602(3) . ?
S1 C3 1.813(4) . ?
S1 C2 1.834(3) . ?
S1 Ag1 2.4515(9) 54_655 ?
S2 C6 1.835(5) . ?
S2 C7 1.845(5) . ?
N1 C4 1.465(5) . ?
N1 C5 1.478(5) . ?
C1 C12 1.387(6) . ?
C1 C8 1.403(5) . ?
C1 C2 1.503(5) . ?
C3 C4 1.500(6) . ?
C5 C6 1.511(7) . ?
C7 C8 1.490(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.379(7) . ?
C10 C11 1.366(7) . ?
C11 C12 1.378(6) . ?
