#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104356.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_7104356
loop_
_publ_author_name
'Jang, Ji-Jun'
'Li, Lei'
'Yang, Tao'
'Kuang, Dai-Bin'
'Wang, Wei'
'Su, Cheng-Yong'
_publ_section_title
;
 Self-assembly of 2D Borromean networks through hydrogen-bonding
 recognition.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2387
_journal_page_last               2389
_journal_paper_doi               10.1039/b820831j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C102 H84 Cl4 Mn2 N26 O8'
_chemical_formula_weight         2053.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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                   16.541(8)
_cell_length_b                   16.541(8)
_cell_length_c                   33.390(9)
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1455
_cell_measurement_theta_min      2.7336
_cell_volume                     7912(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Oxford Germini S Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            5974
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0116(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.2663
_refine_ls_R_factor_gt           0.1335
_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)+(0.0810P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3076
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                1071
_reflns_number_total             3133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820831j.txt
_cod_data_source_block           2
_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 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7104356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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
Mn1 Mn 0.3333 -0.3333 0.31960(3) 0.1109(6) Uani 1 3 d SU . .
N1 N 0.3333 -0.3333 0.3986(3) 0.136(3) Uani 1 3 d SU . .
N2 N 0.3994(4) -0.1812(5) 0.34336(19) 0.162(3) Uani 1 1 d U . .
N3 N 0.4337(4) -0.0836(4) 0.3883(2) 0.151(2) Uani 1 1 d U . .
H3A H 0.4368 -0.0601 0.4116 0.182 Uiso 1 1 calc R . .
N4 N 0.2028(4) -0.0851(5) 0.2569(2) 0.155(2) Uani 1 1 d U . .
N5 N 0.3574(4) 0.0976(5) 0.1327(2) 0.163(3) Uani 1 1 d U . .
C1 C 0.3404(5) -0.2433(5) 0.41014(19) 0.128(2) Uani 1 1 d U . .
H1A H 0.2783 -0.2514 0.4124 0.154 Uiso 1 1 calc R . .
H1B H 0.3706 -0.2237 0.4360 0.154 Uiso 1 1 calc R . .
C2 C 0.3923(5) -0.1738(5) 0.3811(2) 0.131(3) Uani 1 1 d U . .
C3 C 0.4716(6) -0.0309(6) 0.3541(3) 0.161(3) Uani 1 1 d U . .
C4 C 0.5260(6) 0.0624(6) 0.3473(3) 0.183(3) Uani 1 1 d U . .
H4 H 0.5440 0.1048 0.3684 0.220 Uiso 1 1 calc R . .
C5 C 0.5538(6) 0.0926(7) 0.3091(3) 0.198(4) Uani 1 1 d U . .
H5A H 0.5878 0.1561 0.3034 0.237 Uiso 1 1 calc R . .
C6 C 0.5305(6) 0.0274(7) 0.2792(3) 0.189(4) Uani 1 1 d U . .
H6A H 0.5518 0.0479 0.2533 0.226 Uiso 1 1 calc R . .
C7 C 0.4763(6) -0.0679(8) 0.2862(3) 0.203(4) Uani 1 1 d U . .
H7A H 0.4573 -0.1115 0.2656 0.244 Uiso 1 1 calc R . .
C8 C 0.4518(6) -0.0944(6) 0.3263(3) 0.164(3) Uani 1 1 d U . .
C9 C 0.4169(6) 0.1087(7) 0.1607(3) 0.188(4) Uani 1 1 d U . .
H9A H 0.4795 0.1473 0.1542 0.225 Uiso 1 1 calc R . .
C10 C 0.2737(6) 0.0442(6) 0.1437(3) 0.167(3) Uani 1 1 d U . .
H10A H 0.2267 0.0351 0.1258 0.200 Uiso 1 1 calc R . .
C11 C 0.2475(6) 0.0000(6) 0.1789(3) 0.171(3) Uani 1 1 d U . .
H11A H 0.1842 -0.0399 0.1836 0.205 Uiso 1 1 calc R . .
C12 C 0.4004(7) 0.0723(7) 0.1973(3) 0.201(4) Uani 1 1 d U . .
H12A H 0.4491 0.0879 0.2152 0.242 Uiso 1 1 calc R . .
C13 C 0.3089(6) 0.0105(6) 0.2083(3) 0.167(3) Uani 1 1 d U . .
C14 C 0.2852(6) -0.0332(6) 0.2471(3) 0.157(3) Uani 1 1 d U . .
H14A H 0.3326 -0.0222 0.2650 0.189 Uiso 1 1 calc R . .
C15 C 0.1885(5) -0.1252(6) 0.2960(3) 0.154(3) Uani 1 1 d U . .
C16 C 0.2412(5) -0.0761(6) 0.3287(3) 0.153(3) Uani 1 1 d U . .
H16A H 0.2914 -0.0159 0.3255 0.184 Uiso 1 1 calc R . .
C17 C 0.1148(6) -0.2155(6) 0.2997(3) 0.163(3) Uani 1 1 d U . .
H17A H 0.0807 -0.2483 0.2773 0.195 Uiso 1 1 calc R . .
Cl1 Cl 0.0000 0.0000 0.12253(9) 0.1296(12) Uani 1 3 d SU . .
O1 O 0.0000 0.0000 0.1649(3) 0.221(5) Uani 1 3 d SU . .
O2 O 0.0464(7) 0.0872(5) 0.1082(3) 0.276(4) Uani 1 1 d U . .
Cl2 Cl 0.3333 -0.3333 0.24771(17) 0.394(5) Uani 1 3 d SU . .
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'
Mn Mn 0.3368 0.7283 '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
N2 Mn1 N2 108.99(16) . 2_545 ?
N2 Mn1 N2 108.99(16) . 3_655 ?
N2 Mn1 N2 108.99(16) 2_545 3_655 ?
N2 Mn1 Cl2 109.95(15) . . ?
N2 Mn1 Cl2 109.95(15) 2_545 . ?
N2 Mn1 Cl2 109.95(15) 3_655 . ?
C1 N1 C1 113.6(3) . 2_545 ?
C1 N1 C1 113.6(3) . 3_655 ?
C1 N1 C1 113.6(3) 2_545 3_655 ?
C2 N2 C8 110.4(7) . . ?
C2 N2 Mn1 115.1(5) . . ?
C8 N2 Mn1 134.3(6) . . ?
C2 N3 C3 112.3(7) . . ?
C2 N3 H3A 123.8 . . ?
C3 N3 H3A 123.8 . . ?
C14 N4 C15 115.7(8) . . ?
C10 N5 C9 112.1(8) . . ?
C2 C1 N1 110.3(6) . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 N3 105.5(7) . . ?
N2 C2 C1 130.1(7) . . ?
N3 C2 C1 123.7(7) . . ?
C8 C3 C4 123.1(9) . . ?
C8 C3 N3 103.0(8) . . ?
C4 C3 N3 133.5(9) . . ?
C3 C4 C5 118.9(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 118.8(10) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C5 C6 C7 122.3(10) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C6 C7 C8 116.0(10) . . ?
C6 C7 H7A 122.0 . . ?
C8 C7 H7A 122.0 . . ?
C3 C8 N2 108.5(8) . . ?
C3 C8 C7 120.4(9) . . ?
N2 C8 C7 130.9(9) . . ?
N5 C9 C12 128.8(9) . . ?
N5 C9 H9A 115.6 . . ?
C12 C9 H9A 115.6 . . ?
N5 C10 C11 125.2(10) . . ?
N5 C10 H10A 117.4 . . ?
C11 C10 H10A 117.4 . . ?
C10 C11 C13 123.2(9) . . ?
C10 C11 H11A 118.4 . . ?
C13 C11 H11A 118.4 . . ?
C9 C12 C13 118.6(10) . . ?
C9 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
C11 C13 C12 112.0(9) . . ?
C11 C13 C14 125.9(8) . . ?
C12 C13 C14 122.0(9) . . ?
N4 C14 C13 121.1(9) . . ?
N4 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C17 121.4(9) . . ?
C16 C15 N4 122.7(7) . . ?
C17 C15 N4 115.8(8) . . ?
C15 C16 C17 119.6(7) . 16_545 ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 16_545 . ?
C15 C17 C16 119.0(8) . 16_545 ?
C15 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 16_545 . ?
O2 Cl1 O2 107.9(4) 2 . ?
O2 Cl1 O2 107.9(4) 2 3 ?
O2 Cl1 O2 107.9(4) . 3 ?
O2 Cl1 O1 111.0(4) 2 . ?
O2 Cl1 O1 111.0(4) . . ?
O2 Cl1 O1 111.0(4) 3 . ?
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
Mn1 N2 2.325(7) . ?
Mn1 N2 2.325(7) 2_545 ?
Mn1 N2 2.325(7) 3_655 ?
Mn1 Cl2 2.400(6) . ?
Mn1 N1 2.639(9) . ?
N1 C1 1.485(7) . ?
N1 C1 1.485(7) 2_545 ?
N1 C1 1.485(7) 3_655 ?
N2 C2 1.277(9) . ?
N2 C8 1.376(10) . ?
N3 C2 1.317(9) . ?
N3 C3 1.380(10) . ?
N3 H3A 0.8600 . ?
N4 C14 1.239(9) . ?
N4 C15 1.428(11) . ?
N5 C10 1.268(10) . ?
N5 C9 1.304(11) . ?
C1 C2 1.419(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C8 1.316(12) . ?
C3 C4 1.362(11) . ?
C4 C5 1.363(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(13) . ?
C6 H6A 0.9300 . ?
C7 C8 1.403(12) . ?
C7 H7A 0.9300 . ?
C9 C12 1.329(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.340(11) . ?
C10 H10A 0.9300 . ?
C11 C13 1.359(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.439(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.381(11) . ?
C15 C17 1.383(10) . ?
C16 C17 1.411(12) 16_545 ?
C16 H16A 0.9300 . ?
C17 C16 1.411(12) 16_545 ?
C17 H17A 0.9300 . ?
Cl1 O2 1.339(7) 2 ?
Cl1 O2 1.339(7) . ?
Cl1 O2 1.339(7) 3 ?
Cl1 O1 1.414(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A N5 0.86 2.05 2.888(10) 165.0 6
