#------------------------------------------------------------------------------
#$Date: 2018-07-11 18:28:51 +0300 (Wed, 11 Jul 2018) $
#$Revision: 208978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/12/7101248.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_7101248
loop_
_publ_author_name
'Sun, Qiaozhen'
'Bai, Yan'
'He, Guangjie'
'Duan, Chunying'
'Lin, Zhihua'
'Meng, Qingjin'
_publ_section_title
;
 Spontaneous resolution of silver double helicates consisting of achiral
 ligands with several aromatic rings
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   26
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2777
_journal_page_last               2779
_journal_paper_doi               10.1039/b604066g
_journal_year                    2006
_chemical_formula_sum            'C52 H40 Ag2 Cl1.67 N12.33 O7.67'
_chemical_formula_weight         1235.12
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.3556(18)
_cell_length_b                   15.3556(18)
_cell_length_c                   21.479(5)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.43
_cell_volume                     4386.1(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0606
_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)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                3796
_reflns_number_total             5161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604066g.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_H-M      P3(2)21
_cod_database_code               7101248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 0.35687(5) 0.47235(5) 0.03941(3) 0.0823(3) Uani 1 1 d . . .
N1 N 0.2051(5) 0.3372(5) 0.0584(3) 0.0710(18) Uani 1 1 d . . .
N2 N 0.2843(5) 0.3915(4) -0.0606(3) 0.0606(15) Uani 1 1 d . . .
N3 N 0.3112(5) 0.3995(5) -0.1243(3) 0.0632(16) Uani 1 1 d . . .
N4 N 0.5183(5) 0.5992(5) -0.0720(3) 0.0596(16) Uani 1 1 d . . .
N5 N 0.5501(5) 0.5284(4) -0.0738(2) 0.0591(14) Uani 1 1 d . . .
N6 N 0.6355(5) 0.4062(6) -0.0593(3) 0.0650(16) Uani 1 1 d . . .
C1 C 0.1633(8) 0.3082(8) 0.1138(5) 0.091(3) Uani 1 1 d . . .
H1A H 0.2006 0.3406 0.1491 0.109 Uiso 1 1 calc R . .
C2 C 0.0663(9) 0.2313(11) 0.1205(6) 0.120(4) Uani 1 1 d . . .
H2A H 0.0387 0.2132 0.1602 0.143 Uiso 1 1 calc R . .
C3 C 0.0102(12) 0.1814(12) 0.0709(7) 0.162(7) Uani 1 1 d . . .
H3B H -0.0561 0.1300 0.0753 0.195 Uiso 1 1 calc R . .
C4 C 0.0547(9) 0.2094(10) 0.0138(6) 0.133(5) Uani 1 1 d . . .
H4B H 0.0195 0.1755 -0.0217 0.160 Uiso 1 1 calc R . .
C5 C 0.1512(6) 0.2874(7) 0.0091(4) 0.078(2) Uani 1 1 d . . .
C6 C 0.1983(7) 0.3176(6) -0.0514(4) 0.072(2) Uani 1 1 d . . .
H6B H 0.1624 0.2796 -0.0857 0.086 Uiso 1 1 calc R . .
C7 C 0.3818(5) 0.4848(5) -0.1418(3) 0.0555(17) Uani 1 1 d . . .
C8 C 0.4081(6) 0.5003(6) -0.2086(3) 0.0625(18) Uani 1 1 d . . .
C9 C 0.4990(7) 0.5781(7) -0.2276(4) 0.074(2) Uani 1 1 d . . .
H9A H 0.5446 0.6220 -0.1985 0.089 Uiso 1 1 calc R . .
C10 C 0.5228(9) 0.5912(8) -0.2908(4) 0.091(3) Uani 1 1 d . . .
H10A H 0.5842 0.6438 -0.3044 0.109 Uiso 1 1 calc R . .
C11 C 0.4542(11) 0.5253(10) -0.3319(4) 0.102(4) Uani 1 1 d . . .
H11A H 0.4700 0.5335 -0.3741 0.123 Uiso 1 1 calc R . .
C12 C 0.3647(9) 0.4488(8) -0.3140(4) 0.095(3) Uani 1 1 d . . .
H12A H 0.3196 0.4044 -0.3432 0.113 Uiso 1 1 calc R . .
C13 C 0.3416(7) 0.4375(7) -0.2525(3) 0.082(2) Uani 1 1 d . . .
H13A H 0.2789 0.3859 -0.2398 0.098 Uiso 1 1 calc R . .
C14 C 0.4380(6) 0.5763(5) -0.1003(3) 0.0545(17) Uani 1 1 d . . .
C15 C 0.4003(7) 0.6477(6) -0.0996(3) 0.065(2) Uani 1 1 d . . .
C16 C 0.2996(7) 0.6183(7) -0.1108(3) 0.072(2) Uani 1 1 d . . .
H16A H 0.2531 0.5514 -0.1194 0.086 Uiso 1 1 calc R . .
C17 C 0.2702(8) 0.6883(9) -0.1090(4) 0.081(3) Uani 1 1 d . . .
H17A H 0.2026 0.6680 -0.1148 0.097 Uiso 1 1 calc R . .
C18 C 0.3345(12) 0.7841(11) -0.0992(4) 0.104(4) Uani 1 1 d . . .
H18A H 0.3112 0.8296 -0.0997 0.125 Uiso 1 1 calc R . .
C19 C 0.4377(10) 0.8205(7) -0.0878(4) 0.090(3) Uani 1 1 d . . .
H19A H 0.4825 0.8882 -0.0803 0.108 Uiso 1 1 calc R . .
C20 C 0.4671(8) 0.7515(6) -0.0884(3) 0.078(2) Uani 1 1 d . . .
H20A H 0.5346 0.7728 -0.0813 0.093 Uiso 1 1 calc R . .
C21 C 0.6460(6) 0.5673(6) -0.0749(3) 0.063(2) Uani 1 1 d . . .
H21A H 0.6858 0.6368 -0.0778 0.076 Uiso 1 1 calc R . .
C22 C 0.6944(6) 0.5085(7) -0.0718(3) 0.065(2) Uani 1 1 d . . .
C23 C 0.7949(7) 0.5501(8) -0.0796(4) 0.088(3) Uani 1 1 d . . .
H23A H 0.8342 0.6194 -0.0843 0.106 Uiso 1 1 calc R . .
C24 C 0.8414(8) 0.4912(11) -0.0807(4) 0.094(3) Uani 1 1 d . . .
H24A H 0.9094 0.5194 -0.0899 0.113 Uiso 1 1 calc R . .
C25 C 0.7848(9) 0.3943(10) -0.0682(4) 0.092(3) Uani 1 1 d . . .
H25A H 0.8137 0.3537 -0.0659 0.111 Uiso 1 1 calc R . .
C26 C 0.6802(8) 0.3525(8) -0.0584(4) 0.078(3) Uani 1 1 d . . .
H26A H 0.6415 0.2838 -0.0510 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.7726(2) 0.0000 0.1667 0.0934(9) Uani 1 2 d S . .
O11 O 0.7461(9) 0.0522(8) 0.1255(4) 0.155(4) Uani 1 1 d . . .
O12 O 0.7927(7) -0.0673(8) 0.1336(4) 0.138(3) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.3493(3) -0.1667 0.0828(11) Uani 0.67 2 d SPDU . 1
O21 O 0.0000 0.4453(8) -0.1667 0.139(5) Uiso 0.67 2 d SPDU A 1
O22 O 0.0988(10) 0.3678(13) -0.1810(8) 0.101(3) Uiso 0.33 1 d PDU . 1
O23 O -0.0662(12) 0.3008(12) -0.2198(7) 0.105(3) Uiso 0.33 1 d PDU . 1
O24 O -0.0418(13) 0.2974(12) -0.1096(6) 0.101(3) Uiso 0.33 1 d PDU . 1
N7 N 0.0000 0.3493(3) -0.1667 0.0828(11) Uani 0.33 2 d SPDU . 2
O21' O -0.0883(14) 0.333(2) -0.1818(18) 0.086(4) Uiso 0.17 1 d PDU . 2
O22' O 0.032(2) 0.292(2) -0.1875(15) 0.090(3) Uiso 0.17 1 d PDU . 2
O23' O 0.0562(19) 0.425(2) -0.1312(16) 0.089(4) Uiso 0.17 1 d PDU . 2
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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N6 127.2(3) . 4
N1 Ag1 N5 140.8(2) . 4
N6 Ag1 N5 73.4(3) 4 4
N1 Ag1 N2 72.1(2) . .
N6 Ag1 N2 122.7(2) 4 .
N5 Ag1 N2 129.0(2) 4 .
C1 N1 C5 117.9(8) . .
C1 N1 Ag1 125.4(6) . .
C5 N1 Ag1 116.5(5) . .
C6 N2 N3 111.2(6) . .
C6 N2 Ag1 109.0(5) . .
N3 N2 Ag1 139.7(5) . .
C7 N3 N2 115.9(6) . .
C14 N4 N5 116.3(6) . .
C21 N5 N4 113.9(6) . .
C21 N5 Ag1 109.9(5) . 4
N4 N5 Ag1 132.0(5) . 4
C26 N6 C22 117.6(7) . .
C26 N6 Ag1 128.8(6) . 4
C22 N6 Ag1 113.6(5) . 4
N1 C1 C2 121.5(10) . .
N1 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
C3 C2 C1 121.2(11) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C2 C3 C4 117.1(12) . .
C2 C3 H3B 121.4 . .
C4 C3 H3B 121.4 . .
C3 C4 C5 119.7(12) . .
C3 C4 H4B 120.1 . .
C5 C4 H4B 120.1 . .
N1 C5 C4 122.5(10) . .
N1 C5 C6 117.7(7) . .
C4 C5 C6 119.8(9) . .
N2 C6 C5 124.3(7) . .
N2 C6 H6B 117.8 . .
C5 C6 H6B 117.8 . .
N3 C7 C8 118.5(6) . .
N3 C7 C14 125.4(6) . .
C8 C7 C14 116.0(6) . .
C9 C8 C13 119.0(7) . .
C9 C8 C7 120.5(7) . .
C13 C8 C7 120.5(7) . .
C8 C9 C10 119.8(9) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 118.4(10) . .
C11 C10 H10A 120.8 . .
C9 C10 H10A 120.8 . .
C12 C11 C10 122.6(9) . .
C12 C11 H11A 118.7 . .
C10 C11 H11A 118.7 . .
C11 C12 C13 118.6(9) . .
C11 C12 H12A 120.7 . .
C13 C12 H12A 120.7 . .
C12 C13 C8 121.7(9) . .
C12 C13 H13A 119.2 . .
C8 C13 H13A 119.2 . .
N4 C14 C15 118.8(7) . .
N4 C14 C7 124.7(7) . .
C15 C14 C7 116.1(7) . .
C16 C15 C20 117.0(8) . .
C16 C15 C14 122.7(8) . .
C20 C15 C14 120.3(8) . .
C17 C16 C15 119.4(9) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C18 C17 C16 121.9(11) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C19 122.5(9) . .
C17 C18 H18A 118.8 . .
C19 C18 H18A 118.8 . .
C20 C19 C18 116.0(10) . .
C20 C19 H19A 122.0 . .
C18 C19 H19A 122.0 . .
C19 C20 C15 123.2(10) . .
C19 C20 H20A 118.4 . .
C15 C20 H20A 118.4 . .
N5 C21 C22 123.0(7) . .
N5 C21 H21A 118.5 . .
C22 C21 H21A 118.5 . .
C23 C22 N6 120.0(8) . .
C23 C22 C21 121.8(8) . .
N6 C22 C21 118.1(7) . .
C22 C23 C24 121.7(10) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C25 C24 C23 117.5(9) . .
C25 C24 H24A 121.2 . .
C23 C24 H24A 121.2 . .
C24 C25 C26 119.9(10) . .
C24 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
N6 C26 C25 123.0(10) . .
N6 C26 H26A 118.5 . .
C25 C26 H26A 118.5 . .
O11 Cl1 O11 108.6(10) 5 .
O11 Cl1 O12 109.8(6) 5 5
O11 Cl1 O12 110.2(6) . 5
O11 Cl1 O12 110.2(6) 5 .
O11 Cl1 O12 109.8(6) . .
O12 Cl1 O12 108.3(8) 5 .
O24 Cl2 O24 141.1(14) 6_554 .
O24 Cl2 O22 49.3(8) 6_554 .
O24 Cl2 O22 115.6(8) . .
O24 Cl2 O22 115.6(8) 6_554 6_554
O24 Cl2 O22 49.3(8) . 6_554
O22 Cl2 O22 141.3(14) . 6_554
O24 Cl2 O23 60.6(8) 6_554 .
O24 Cl2 O23 112.5(8) . .
O22 Cl2 O23 109.4(8) . .
O22 Cl2 O23 63.9(8) 6_554 .
O24 Cl2 O23 112.5(8) 6_554 6_554
O24 Cl2 O23 60.6(8) . 6_554
O22 Cl2 O23 63.9(8) . 6_554
O22 Cl2 O23 109.4(8) 6_554 6_554
O23 Cl2 O23 161.4(13) . 6_554
O24 Cl2 O21 109.5(7) 6_554 .
O24 Cl2 O21 109.5(7) . .
O22 Cl2 O21 109.4(7) . .
O22 Cl2 O21 109.4(7) 6_554 .
O23 Cl2 O21 99.3(7) . .
O23 Cl2 O21 99.3(7) 6_554 .
O24 O22 Cl2 65.2(6) 6_554 .
O24 O22 O23 123.3(9) 6_554 6_554
Cl2 O22 O23 59.0(5) . 6_554
O24 O23 Cl2 58.6(5) 6_554 .
O24 O23 O22 108.0(10) 6_554 6_554
Cl2 O23 O22 57.1(5) . 6_554
O22 O24 Cl2 65.5(6) 6_554 .
O22 O24 O23 125.6(9) 6_554 6_554
Cl2 O24 O23 60.8(5) . 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.251(7) .
Ag1 N6 2.266(6) 4
Ag1 N5 2.401(6) 4
Ag1 N2 2.453(6) .
N1 C1 1.319(11) .
N1 C5 1.326(10) .
N2 C6 1.255(10) .
N2 N3 1.417(8) .
N3 C7 1.270(9) .
N4 C14 1.256(9) .
N4 N5 1.397(9) .
N5 C21 1.284(10) .
N5 Ag1 2.401(6) 4
N6 C26 1.312(11) .
N6 C22 1.392(11) .
N6 Ag1 2.266(6) 4
C1 C2 1.369(15) .
C1 H1A 0.9300 .
C2 C3 1.343(17) .
C2 H2A 0.9300 .
C3 C4 1.364(16) .
C3 H3B 0.9300 .
C4 C5 1.366(13) .
C4 H4B 0.9300 .
C5 C6 1.446(11) .
C6 H6B 0.9300 .
C7 C8 1.477(9) .
C7 C14 1.517(10) .
C8 C9 1.369(12) .
C8 C13 1.371(11) .
C9 C10 1.392(12) .
C9 H9A 0.9300 .
C10 C11 1.360(14) .
C10 H10A 0.9300 .
C11 C12 1.342(14) .
C11 H11A 0.9300 .
C12 C13 1.357(12) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.476(11) .
C15 C16 1.398(12) .
C15 C20 1.419(11) .
C16 C17 1.359(13) .
C16 H16A 0.9300 .
C17 C18 1.315(15) .
C17 H17A 0.9300 .
C18 C19 1.413(16) .
C18 H18A 0.9300 .
C19 C20 1.345(12) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.429(11) .
C21 H21A 0.9300 .
C22 C23 1.354(12) .
C23 C24 1.403(15) .
C23 H23A 0.9300 .
C24 C25 1.322(15) .
C24 H24A 0.9300 .
C25 C26 1.416(14) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
Cl1 O11 1.385(8) 5
Cl1 O11 1.385(8) .
Cl1 O12 1.409(9) 5
Cl1 O12 1.409(8) .
Cl2 O24 1.427(11) 6_554
Cl2 O24 1.427(11) .
Cl2 O22 1.431(11) .
Cl2 O22 1.431(11) 6_554
Cl2 O23 1.460(12) .
Cl2 O23 1.460(12) 6_554
Cl2 O21 1.475(12) .
O22 O24 1.19(2) 6_554
O22 O23 1.53(2) 6_554
O23 O24 1.46(2) 6_554
O23 O22 1.53(2) 6_554
O24 O22 1.19(2) 6_554
O24 O23 1.46(2) 6_554
O21' O23' 0.68(4) 6_554
O22' O22' 1.23(6) 6_554
O23' O21' 0.68(4) 6_554
