#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105118.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_7105118
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: from 1-D interwoven racemic chains to
 quadruple-stranded helices.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              115
_journal_page_last               117
_journal_paper_doi               10.1039/b916249f
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety
'6(C33 H30 Cl2 Hg N2 O4), 2(C H Cl3), 2(H2 O)'
_chemical_formula_sum            'C200 H186 Cl18 Hg6 N12 O24'
_chemical_formula_weight         4983.25
_chemical_name_systematic
;

?

;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                   39.9988(10)
_cell_length_b                   39.9988(10)
_cell_length_c                   10.8667(3)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.44
_cell_volume                     15056.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            120760
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.878
_exptl_absorpt_correction_T_max  0.7925
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.182
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0285
_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)+(0.0396P)²+8.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                3073
_reflns_number_total             3864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916249f.txt
_cod_data_source_block           e1570a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7105118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.167302(5) 0.3333 1.0833 0.03548(9) Uani 1 2 d S . .
Cl1 Cl 0.21283(3) 0.39857(3) 1.05556(10) 0.0495(2) Uani 1 1 d . . .
N1 N 0.12129(9) 0.32834(8) 0.9246(3) 0.0364(6) Uani 1 1 d . . .
C1 C 0.08981(11) 0.29384(10) 0.9058(3) 0.0399(8) Uani 1 1 d . . .
H1 H 0.0882 0.2720 0.9464 0.048 Uiso 1 1 calc R . .
C2 C 0.05974(11) 0.28827(11) 0.8311(4) 0.0447(9) Uani 1 1 d . . .
H2 H 0.0379 0.2633 0.8208 0.054 Uiso 1 1 calc R . .
C3 C 0.06189(11) 0.31980(11) 0.7712(4) 0.0438(9) Uani 1 1 d . . .
H3 H 0.0415 0.3169 0.7192 0.053 Uiso 1 1 calc R . .
C4 C 0.09450(10) 0.35586(10) 0.7886(3) 0.0342(7) Uani 1 1 d . . .
C5 C 0.12347(10) 0.35888(10) 0.8657(3) 0.0328(7) Uani 1 1 d . . .
H5 H 0.1457 0.3835 0.8773 0.039 Uiso 1 1 calc R . .
C6 C 0.09660(10) 0.38942(10) 0.7225(3) 0.0362(7) Uani 1 1 d . . .
O1 O 0.07450(9) 0.38709(8) 0.6436(3) 0.0620(9) Uani 1 1 d . . .
O2 O 0.12629(7) 0.42308(6) 0.7607(2) 0.0325(5) Uani 1 1 d . . .
C7 C 0.13375(9) 0.45724(9) 0.6993(3) 0.0271(6) Uani 1 1 d . . .
C8 C 0.15007(9) 0.46506(9) 0.5831(3) 0.0246(6) Uani 1 1 d . . .
H8 H 0.1529 0.4462 0.5385 0.029 Uiso 1 1 calc R . .
C9 C 0.16212(8) 0.50141(8) 0.5341(2) 0.0213(5) Uani 1 1 d . . .
C10 C 0.15776(9) 0.52871(9) 0.6005(3) 0.0247(6) Uani 1 1 d . . .
C11 C 0.13960(10) 0.51935(10) 0.7148(3) 0.0312(7) Uani 1 1 d . . .
H11 H 0.1356 0.5376 0.7582 0.037 Uiso 1 1 calc R . .
C12 C 0.12748(10) 0.48327(10) 0.7646(3) 0.0313(7) Uani 1 1 d . . .
H12 H 0.1150 0.4765 0.8425 0.038 Uiso 1 1 calc R . .
C13 C 0.18498(10) 0.51832(10) 0.4167 0.0223(8) Uani 1 2 d S . .
C14 C 0.18654(10) 0.55808(9) 0.4098(3) 0.0281(6) Uani 1 1 d . . .
H14A H 0.2124 0.5784 0.3821 0.034 Uiso 1 1 calc R . .
H14B H 0.1672 0.5567 0.3501 0.034 Uiso 1 1 calc R . .
C15 C 0.17792(10) 0.56802(9) 0.5392(3) 0.0299(7) Uani 1 1 d . . .
C16 C 0.21575(12) 0.59418(11) 0.6093(3) 0.0446(9) Uani 1 1 d . . .
H16A H 0.2098 0.5967 0.6951 0.067 Uiso 1 1 calc R . .
H16B H 0.2291 0.6197 0.5706 0.067 Uiso 1 1 calc R . .
H16C H 0.2324 0.5827 0.6066 0.067 Uiso 1 1 calc R . .
C17 C 0.15294(14) 0.58689(13) 0.5335(4) 0.0463(10) Uani 1 1 d . . .
H17A H 0.1291 0.5700 0.4885 0.069 Uiso 1 1 calc R . .
H17B H 0.1671 0.6118 0.4911 0.069 Uiso 1 1 calc R . .
H17C H 0.1466 0.5910 0.6172 0.069 Uiso 1 1 calc R . .
C18 C 0.6667 0.3333 0.0833 0.186(16) Uani 1 6 d S . .
Cl2 Cl 0.69458(19) 0.37695(18) 0.0405(13) 0.232(5) Uani 0.50 1 d P . .
O3 O 0.6667 0.3333 0.273(2) 0.135(8) Uani 0.50 3 d SP . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
Cl1 Hg1 Cl1 154.47(5) . 17_556 ?
Cl1 Hg1 N1 100.32(7) . 17_556 ?
Cl1 Hg1 N1 97.70(7) 17_556 17_556 ?
Cl1 Hg1 N1 97.70(7) . . ?
Cl1 Hg1 N1 100.32(7) 17_556 . ?
N1 Hg1 N1 89.79(14) 17_556 . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Hg1 118.1(2) . . ?
C5 N1 Hg1 123.7(2) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C6 123.1(3) . . ?
C3 C4 C6 118.1(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 O2 123.2(3) . . ?
O1 C6 C4 124.6(3) . . ?
O2 C6 C4 112.3(3) . . ?
C6 O2 C7 118.6(2) . . ?
C12 C7 C8 122.7(3) . . ?
C12 C7 O2 117.1(3) . . ?
C8 C7 O2 119.9(3) . . ?
C7 C8 C9 117.7(3) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 C13 127.3(2) . . ?
C10 C9 C13 111.8(2) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 C15 112.1(2) . . ?
C11 C10 C15 127.3(3) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C9 C13 C9 116.8(3) 10_455 . ?
C9 C13 C14 101.69(15) 10_455 10_455 ?
C9 C13 C14 110.62(15) . 10_455 ?
C9 C13 C14 110.61(15) 10_455 . ?
C9 C13 C14 101.68(15) . . ?
C14 C13 C14 116.1(4) 10_455 . ?
C15 C14 C13 108.5(2) . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C10 C15 C17 113.0(3) . . ?
C10 C15 C16 108.6(3) . . ?
C17 C15 C16 110.3(3) . . ?
C10 C15 C14 101.8(2) . . ?
C17 C15 C14 112.1(3) . . ?
C16 C15 C14 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl2 C18 Cl2 84.3(5) 18_654 . ?
Cl2 C18 Cl2 162.4(4) 18_654 3_665 ?
Cl2 C18 Cl2 111.9(4) . 3_665 ?
Cl2 C18 Cl2 111.9(4) 18_654 16_544 ?
Cl2 C18 Cl2 53.2(7) . 16_544 ?
Cl2 C18 Cl2 84.2(5) 3_665 16_544 ?
Cl2 C18 Cl2 53.2(7) 18_654 2_655 ?
Cl2 C18 Cl2 111.9(4) . 2_655 ?
Cl2 C18 Cl2 111.9(4) 3_665 2_655 ?
Cl2 C18 Cl2 162.5(4) 16_544 2_655 ?
Cl2 C18 Cl2 111.9(4) 18_654 17_554 ?
Cl2 C18 Cl2 162.4(4) . 17_554 ?
Cl2 C18 Cl2 53.2(7) 3_665 17_554 ?
Cl2 C18 Cl2 111.9(4) 16_544 17_554 ?
Cl2 C18 Cl2 84.3(5) 2_655 17_554 ?
Cl2 Cl2 C18 63.4(3) 16_544 . ?
Cl2 Cl2 Cl2 93.5(10) 16_544 18_654 ?
C18 Cl2 Cl2 47.9(3) . 18_654 ?
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 Cl1 2.3376(9) . ?
Hg1 Cl1 2.3377(9) 17_556 ?
Hg1 N1 2.457(3) 17_556 ?
Hg1 N1 2.457(3) . ?
N1 C1 1.339(5) . ?
N1 C5 1.343(4) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 C6 1.487(5) . ?
C5 H5 0.9500 . ?
C6 O1 1.201(4) . ?
C6 O2 1.340(4) . ?
O2 C7 1.412(4) . ?
C7 C12 1.382(5) . ?
C7 C8 1.383(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 C13 1.517(3) . ?
C10 C11 1.392(4) . ?
C10 C15 1.516(4) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C9 1.517(3) 10_455 ?
C13 C14 1.562(4) 10_455 ?
C13 C14 1.562(4) . ?
C14 C15 1.546(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.525(5) . ?
C15 C16 1.543(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Cl2 1.600(7) 18_654 ?
C18 Cl2 1.600(7) . ?
C18 Cl2 1.600(7) 3_665 ?
C18 Cl2 1.600(7) 16_544 ?
C18 Cl2 1.600(7) 2_655 ?
C18 Cl2 1.600(7) 17_554 ?
Cl2 Cl2 2.146(17) 18_654 ?
