#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008023.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_7008023
loop_
_publ_author_name
'Jin, Yongri'
'Yoon, Il'
'Seo, Joobeom'
'Lee, Ji-Eun'
'Moon, Seok-Tae'
'Kim, Jineun'
'Han, Sang Woo'
'Park, Ki-Min'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Cadmium(II) and mercury(II) complexes of an NO2S2-donor macrocycle and
 its ditopic xylyl-bridged analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              788
_journal_page_last               796
_journal_paper_doi               10.1039/b415794j
_journal_year                    2005
_chemical_formula_sum            'C42 H54 Br8 Cl4 Hg4 N2 O4 S4'
_chemical_formula_weight         2362.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                93.028(2)
_cell_angle_beta                 96.831(2)
_cell_angle_gamma                101.5860(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2406(6)
_cell_length_b                   13.2425(10)
_cell_length_c                   14.3885(11)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.43
_cell_volume                     1522.5(2)
_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 0.895
_diffrn_measured_fraction_theta_max 0.895
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    15.654
_exptl_absorpt_correction_T_max  0.341659
_exptl_absorpt_correction_T_min  0.105472
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.473
_refine_diff_density_min         -3.633
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0509
_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)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                4916
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415794j.txt
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7008023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Hg1 Hg 0.70144(5) 0.23234(3) 0.25758(3) 0.02950(12) Uani 1 1 d . . .
Hg2 Hg 0.94118(5) -0.12015(3) 0.40837(4) 0.03934(14) Uani 1 1 d . . .
Br1 Br 0.88803(17) 0.24943(11) 0.13562(9) 0.0484(3) Uani 1 1 d . . .
Br2 Br 1.14414(13) -0.18993(8) 0.32069(8) 0.0344(2) Uani 1 1 d . . .
Br3 Br 0.63162(12) -0.15779(8) 0.34324(8) 0.0321(2) Uani 1 1 d . . .
Br4 Br 1.02831(12) 0.09946(7) 0.40480(8) 0.0306(2) Uani 1 1 d . . .
Cl1 Cl 0.9829(5) -0.1251(4) 0.0611(3) 0.0685(11) Uani 1 1 d . . .
Cl2 Cl 0.6570(5) -0.0777(4) 0.0780(3) 0.0716(11) Uani 1 1 d . . .
S1 S 0.3997(3) 0.2724(2) 0.20672(19) 0.0318(6) Uani 1 1 d . . .
S2 S 0.7204(3) 0.24198(18) 0.43263(18) 0.0239(5) Uani 1 1 d . . .
O1 O 0.6653(11) 0.4629(8) 0.1851(6) 0.057(3) Uani 1 1 d . . .
O2 O 0.7627(9) 0.4740(6) 0.3769(5) 0.0370(18) Uani 1 1 d . . .
N1 N 0.5101(10) 0.0708(6) 0.2698(6) 0.0261(17) Uani 1 1 d . . .
H1 H 0.5675 0.0172 0.2675 0.031 Uiso 1 1 calc R . .
C1 C 0.5320(19) 0.5068(9) 0.1484(9) 0.048(3) Uani 1 1 d . . .
C2 C 0.534(3) 0.6060(12) 0.1547(11) 0.068(5) Uani 1 1 d . . .
H2 H 0.6313 0.6541 0.1850 0.082 Uiso 1 1 calc R . .
C3 C 0.401(3) 0.6399(12) 0.1192(14) 0.075(5) Uani 1 1 d . . .
H3 H 0.4005 0.7121 0.1292 0.090 Uiso 1 1 calc R . .
C4 C 0.259(2) 0.5736(15) 0.0670(14) 0.080(6) Uani 1 1 d . . .
H4 H 0.1649 0.5996 0.0399 0.095 Uiso 1 1 calc R . .
C5 C 0.2628(18) 0.4677(11) 0.0570(11) 0.058(4) Uani 1 1 d . . .
H5 H 0.1705 0.4193 0.0221 0.069 Uiso 1 1 calc R . .
C6 C 0.4003(14) 0.4345(9) 0.0977(8) 0.034(2) Uani 1 1 d . . .
C7 C 0.4138(15) 0.3225(8) 0.0897(8) 0.037(3) Uani 1 1 d . . .
H7A H 0.5185 0.3165 0.0693 0.045 Uiso 1 1 calc R . .
H7B H 0.3250 0.2835 0.0447 0.045 Uiso 1 1 calc R . .
C8 C 0.2809(14) 0.1411(9) 0.1850(9) 0.039(3) Uani 1 1 d . . .
H8A H 0.2031 0.1301 0.2300 0.047 Uiso 1 1 calc R . .
H8B H 0.2166 0.1347 0.1240 0.047 Uiso 1 1 calc R . .
C9 C 0.3775(14) 0.0547(8) 0.1890(9) 0.040(3) Uani 1 1 d . . .
H9A H 0.3013 -0.0097 0.1926 0.047 Uiso 1 1 calc R . .
H9B H 0.4267 0.0500 0.1321 0.047 Uiso 1 1 calc R . .
C10 C 0.4527(11) 0.0786(8) 0.3622(7) 0.026(2) Uani 1 1 d . . .
H10A H 0.3890 0.0126 0.3740 0.031 Uiso 1 1 calc R . .
H10B H 0.3808 0.1274 0.3620 0.031 Uiso 1 1 calc R . .
C11 C 0.5971(12) 0.1126(7) 0.4400(7) 0.0247(19) Uani 1 1 d . . .
H11A H 0.6693 0.0641 0.4389 0.030 Uiso 1 1 calc R . .
H11B H 0.5539 0.1102 0.4991 0.030 Uiso 1 1 calc R . .
C12 C 0.5707(11) 0.3223(7) 0.4624(7) 0.0248(19) Uani 1 1 d . . .
H12A H 0.5090 0.3380 0.4060 0.030 Uiso 1 1 calc R . .
H12B H 0.4929 0.2853 0.4997 0.030 Uiso 1 1 calc R . .
C13 C 0.6673(11) 0.4206(7) 0.5164(7) 0.0237(19) Uani 1 1 d . . .
C14 C 0.6636(13) 0.4355(8) 0.6121(8) 0.035(2) Uani 1 1 d . . .
H14 H 0.6028 0.3817 0.6445 0.042 Uiso 1 1 calc R . .
C15 C 0.7473(16) 0.5277(10) 0.6614(9) 0.045(3) Uani 1 1 d . . .
H15 H 0.7430 0.5386 0.7274 0.054 Uiso 1 1 calc R . .
C16 C 0.8361(14) 0.6029(9) 0.6150(9) 0.042(3) Uani 1 1 d . . .
H16 H 0.8966 0.6657 0.6498 0.050 Uiso 1 1 calc R . .
C17 C 0.8413(12) 0.5915(8) 0.5206(9) 0.035(2) Uani 1 1 d . . .
H17 H 0.9004 0.6468 0.4893 0.041 Uiso 1 1 calc R . .
C18 C 0.7599(11) 0.4987(7) 0.4701(7) 0.025(2) Uani 1 1 d . . .
C19 C 0.8329(18) 0.5573(11) 0.3248(10) 0.061(4) Uani 1 1 d . . .
H19A H 0.9475 0.5837 0.3505 0.073 Uiso 1 1 calc R . .
H19B H 0.7735 0.6123 0.3306 0.073 Uiso 1 1 calc R . .
C20 C 0.8239(19) 0.5241(12) 0.2274(11) 0.061(4) Uani 1 1 d . . .
H20A H 0.9083 0.4846 0.2210 0.073 Uiso 1 1 calc R . .
H20B H 0.8499 0.5842 0.1930 0.073 Uiso 1 1 calc R . .
C21 C 0.8605(19) -0.0630(14) 0.1295(10) 0.066(4) Uani 1 1 d . . .
H21A H 0.8612 -0.0907 0.1898 0.080 Uiso 1 1 calc R . .
H21B H 0.9102 0.0095 0.1393 0.080 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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 Hg1 Br1 120.9(2) . . ?
N1 Hg1 S2 82.6(2) . . ?
Br1 Hg1 S2 139.10(6) . . ?
N1 Hg1 S1 75.80(19) . . ?
Br1 Hg1 S1 115.22(7) . . ?
S2 Hg1 S1 102.32(8) . . ?
Br2 Hg2 Br3 120.19(4) . . ?
Br2 Hg2 Br4 122.91(4) . 2_756 ?
Br3 Hg2 Br4 108.92(4) . 2_756 ?
Br2 Hg2 Br4 105.91(3) . . ?
Br3 Hg2 Br4 101.59(3) . . ?
Br4 Hg2 Br4 89.91(3) 2_756 . ?
Hg2 Br4 Hg2 90.09(3) 2_756 . ?
C8 S1 C7 105.7(5) . . ?
C8 S1 Hg1 98.8(4) . . ?
C7 S1 Hg1 104.0(4) . . ?
C11 S2 C12 100.7(4) . . ?
C11 S2 Hg1 96.3(3) . . ?
C12 S2 Hg1 105.5(3) . . ?
C1 O1 C20 122.7(11) . . ?
C18 O2 C19 115.8(9) . . ?
C10 N1 C9 115.2(8) . . ?
C10 N1 Hg1 106.3(6) . . ?
C9 N1 Hg1 108.2(6) . . ?
C10 N1 H1 109.0 . . ?
C9 N1 H1 109.0 . . ?
Hg1 N1 H1 109.0 . . ?
C2 C1 C6 122.5(15) . . ?
C2 C1 O1 124.2(14) . . ?
C6 C1 O1 113.1(11) . . ?
C1 C2 C3 119.8(17) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 122.5(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 116.7(14) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
C6 C5 C4 119.3(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 118.9(12) . . ?
C5 C6 C7 122.3(11) . . ?
C1 C6 C7 118.7(11) . . ?
C6 C7 S1 108.0(8) . . ?
C6 C7 H7A 110.1 . . ?
S1 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
S1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 S1 117.5(8) . . ?
C9 C8 H8A 107.9 . . ?
S1 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
S1 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
N1 C9 C8 112.7(9) . . ?
N1 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C11 111.9(8) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 S2 114.4(7) . . ?
C10 C11 H11A 108.6 . . ?
S2 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
S2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 S2 108.6(6) . . ?
C13 C12 H12A 110.0 . . ?
S2 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
S2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C18 119.5(9) . . ?
C14 C13 C12 120.2(9) . . ?
C18 C13 C12 120.3(9) . . ?
C13 C14 C15 120.3(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.4(11) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 122.0(11) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.4(10) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
O2 C18 C17 125.8(9) . . ?
O2 C18 C13 114.8(8) . . ?
C17 C18 C13 119.4(10) . . ?
O2 C19 C20 111.2(12) . . ?
O2 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
O2 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 O1 115.3(12) . . ?
C19 C20 H20A 108.5 . . ?
O1 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
O1 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
Cl2 C21 Cl1 112.9(7) . . ?
Cl2 C21 H21A 109.0 . . ?
Cl1 C21 H21A 109.0 . . ?
Cl2 C21 H21B 109.0 . . ?
Cl1 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
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
Hg1 N1 2.417(8) . ?
Hg1 Br1 2.4575(12) . ?
Hg1 S2 2.500(3) . ?
Hg1 S1 2.672(3) . ?
Hg2 Br2 2.4986(12) . ?
Hg2 Br3 2.5506(11) . ?
Hg2 Br4 2.6642(12) 2_756 ?
Hg2 Br4 2.8568(11) . ?
Br4 Hg2 2.6642(12) 2_756 ?
Cl1 C21 1.775(16) . ?
Cl2 C21 1.719(16) . ?
S1 C8 1.807(12) . ?
S1 C7 1.850(11) . ?
S2 C11 1.824(9) . ?
S2 C12 1.855(10) . ?
O1 C1 1.406(17) . ?
O1 C20 1.438(16) . ?
O2 C18 1.367(13) . ?
O2 C19 1.432(13) . ?
N1 C10 1.468(13) . ?
N1 C9 1.473(13) . ?
N1 H1 0.9300 . ?
C1 C2 1.31(2) . ?
C1 C6 1.396(17) . ?
C2 C3 1.32(3) . ?
C2 H2 0.9600 . ?
C3 C4 1.42(3) . ?
C3 H3 0.9600 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9600 . ?
C5 C6 1.374(16) . ?
C5 H5 0.9600 . ?
C6 C7 1.509(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C9 1.519(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 C11 1.511(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 C13 1.505(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C13 C14 1.385(15) . ?
C13 C18 1.404(13) . ?
C14 C15 1.387(17) . ?
C14 H14 0.9600 . ?
C15 C16 1.366(18) . ?
C15 H15 0.9600 . ?
C16 C17 1.365(18) . ?
C16 H16 0.9600 . ?
C17 C18 1.395(14) . ?
C17 H17 0.9600 . ?
C19 C20 1.44(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
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
O1 C20 C19 O2 46.3(18) . . . . ?
S1 C8 C9 N1 44.0(14) . . . . ?
S2 C11 C10 N1 63.7(10) . . . . ?
