#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013706.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_7013706
loop_
_publ_author_name
'Wittick, Lisa M.'
'Murray, Keith S.'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Spiccia, Leone'
'Berry, Kevin J.'
_publ_section_title
;
 Synthesis, structure and magnetism of new single molecule magnets
 composed of MnII2MnIII2 alkoxo-carboxylate bridged clusters capped by
 triethanolamine ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1003
_journal_page_last               1011
_journal_paper_doi               10.1039/b312672b
_journal_year                    2004
_chemical_formula_sum            'C30 H64 Cl2 Mn4 N4 O24'
_chemical_formula_weight         1155.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.222(2)
_cell_length_b                   14.736(3)
_cell_length_c                   14.876(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2278.3(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.2511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16110
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular blocks'
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.2247
_refine_ls_R_factor_gt           0.0702
_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)+(0.0626P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                2191
_reflns_number_total             5186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312672b.txt
_cod_data_source_block           Complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2278.4(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.65164(8) 0.33942(6) 0.05881(6) 0.0241(3) Uani 1 1 d . . .
Mn2 Mn 0.37745(7) 0.44490(6) -0.06904(6) 0.0186(3) Uani 1 1 d . . .
N1 N 0.6918(4) 0.2501(3) -0.0603(3) 0.0284(12) Uani 1 1 d . . .
O1 O 0.8503(4) 0.2823(3) 0.1262(3) 0.0394(12) Uani 1 1 d . . .
H1A H 0.913(5) 0.284(3) 0.188(3) 0.014(15) Uiso 1 1 d . . .
O2 O 0.5763(4) 0.2018(3) 0.0744(3) 0.0334(10) Uani 1 1 d . . .
O3 O 0.4818(3) 0.3516(2) -0.0853(2) 0.0243(9) Uani 1 1 d . . .
C1 C 0.9046(6) 0.2319(4) 0.0710(5) 0.0427(18) Uani 1 1 d . . .
H1B H 0.8991 0.1662 0.0832 0.051 Uiso 1 1 calc R . .
H1C H 0.9965 0.2480 0.0901 0.051 Uiso 1 1 calc R . .
C2 C 0.8340(5) 0.2517(4) -0.0342(5) 0.0384(17) Uani 1 1 d . . .
H2B H 0.8574 0.2059 -0.0735 0.046 Uiso 1 1 calc R . .
H2C H 0.8599 0.3121 -0.0496 0.046 Uiso 1 1 calc R . .
C3 C 0.5378(5) 0.1543(4) -0.0169(4) 0.0355(17) Uani 1 1 d . . .
H3A H 0.4588 0.1824 -0.0639 0.043 Uiso 1 1 calc R . .
H3B H 0.5182 0.0904 -0.0075 0.043 Uiso 1 1 calc R . .
C4 C 0.6430(6) 0.1575(4) -0.0571(5) 0.0385(17) Uani 1 1 d . . .
H4B H 0.7153 0.1187 -0.0166 0.046 Uiso 1 1 calc R . .
H4A H 0.6094 0.1320 -0.1236 0.046 Uiso 1 1 calc R . .
C5 C 0.4858(5) 0.3155(4) -0.1723(4) 0.0286(15) Uani 1 1 d . . .
H5A H 0.4508 0.3599 -0.2258 0.034 Uiso 1 1 calc R . .
H5B H 0.4337 0.2594 -0.1906 0.034 Uiso 1 1 calc R . .
C6 C 0.6243(6) 0.2951(4) -0.1544(4) 0.0337(16) Uani 1 1 d . . .
H6B H 0.6280 0.2555 -0.2071 0.040 Uiso 1 1 calc R . .
H6A H 0.6692 0.3525 -0.1564 0.040 Uiso 1 1 calc R . .
O4 O 0.2797(3) 0.4556(3) -0.2059(3) 0.0259(10) Uani 1 1 d . . .
O5 O 0.2646(3) 0.6085(3) -0.2220(3) 0.0322(10) Uani 1 1 d . . .
Cl1 Cl 0.23299(16) -0.00430(12) -0.21010(13) 0.0421(5) Uani 1 1 d . . .
N2 N 0.2451(4) 0.3566(3) -0.0083(3) 0.0226(11) Uani 1 1 d . . .
O6 O 0.4948(3) 0.4349(2) 0.0663(2) 0.0177(9) Uani 1 1 d . . .
O7 O 0.2751(3) 0.5339(2) -0.0382(3) 0.0229(9) Uani 1 1 d . . .
C7 C 0.2367(6) 0.5301(5) -0.2553(5) 0.0360(17) Uani 1 1 d . . .
O8 O 0.0443(4) 0.1987(3) -0.2028(3) 0.0484(13) Uani 1 1 d . . .
H8A H 0.0972 0.1597 -0.2059 0.058 Uiso 1 1 calc R . .
C8 C 0.1427(6) 0.5119(5) -0.3565(4) 0.0427(18) Uani 1 1 d . . .
H8B H 0.1321 0.5680 -0.3953 0.051 Uiso 1 1 calc R . .
H8C H 0.0582 0.4970 -0.3537 0.051 Uiso 1 1 calc R . .
O9 O 0.3599(4) -0.0416(3) -0.1806(3) 0.0651(15) Uani 1 1 d . . .
C9 C 0.1811(8) 0.4362(5) -0.4077(5) 0.066(2) Uani 1 1 d . . .
H9B H 0.2666 0.4487 -0.4083 0.099 Uiso 1 1 calc R . .
H9A H 0.1186 0.4316 -0.4746 0.099 Uiso 1 1 calc R . .
H9C H 0.1832 0.3789 -0.3737 0.099 Uiso 1 1 calc R . .
O10 O 0.1554(5) -0.0470(4) -0.3002(4) 0.0842(18) Uani 1 1 d . . .
C10 C 0.4285(5) 0.4175(4) 0.1302(4) 0.0248(15) Uani 1 1 d . . .
H10A H 0.3794 0.4720 0.1346 0.030 Uiso 1 1 calc R . .
H10B H 0.4914 0.4032 0.1961 0.030 Uiso 1 1 calc R . .
O11 O 0.1804(6) -0.0171(4) -0.1387(4) 0.104(2) Uani 1 1 d . . .
C11 C 0.3377(5) 0.3383(4) 0.0915(4) 0.0282(15) Uani 1 1 d . . .
H11B H 0.3879 0.2830 0.0914 0.034 Uiso 1 1 calc R . .
H11A H 0.2901 0.3271 0.1345 0.034 Uiso 1 1 calc R . .
O12 O 0.2376(5) 0.0888(3) -0.2294(4) 0.0745(17) Uani 1 1 d . . .
C12 C 0.1453(5) 0.5052(4) -0.0639(4) 0.0252(14) Uani 1 1 d . . .
H12A H 0.1065 0.4915 -0.1342 0.030 Uiso 1 1 calc R . .
H12B H 0.0944 0.5540 -0.0497 0.030 Uiso 1 1 calc R . .
C13 C 0.1439(5) 0.4214(4) -0.0060(4) 0.0282(15) Uani 1 1 d . . .
H13A H 0.1602 0.4386 0.0620 0.034 Uiso 1 1 calc R . .
H13B H 0.0583 0.3921 -0.0336 0.034 Uiso 1 1 calc R . .
C14 C 0.1869(5) 0.2712(4) -0.0558(4) 0.0292(16) Uani 1 1 d . . .
H14A H 0.1292 0.2477 -0.0246 0.035 Uiso 1 1 calc R . .
H14B H 0.2558 0.2258 -0.0457 0.035 Uiso 1 1 calc R . .
C15 C 0.1109(6) 0.2815(4) -0.1636(4) 0.0400(18) Uani 1 1 d . . .
H15A H 0.0480 0.3316 -0.1749 0.048 Uiso 1 1 calc R . .
H15B H 0.1699 0.2970 -0.1968 0.048 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'
Mn Mn 0.3368 0.7283 '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'
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
O7 Mn1 O1 91.20(14) 3_665 . ?
O7 Mn1 O2 177.04(15) 3_665 . ?
O1 Mn1 O2 87.96(15) . . ?
O7 Mn1 O3 91.56(13) 3_665 . ?
O1 Mn1 O3 142.33(16) . . ?
O2 Mn1 O3 87.38(14) . . ?
O7 Mn1 O6 79.15(13) 3_665 . ?
O1 Mn1 O6 149.84(15) . . ?
O2 Mn1 O6 102.94(13) . . ?
O3 Mn1 O6 67.13(12) . . ?
O7 Mn1 O5 80.59(14) 3_665 3_665 ?
O1 Mn1 O5 73.74(15) . 3_665 ?
O2 Mn1 O5 101.89(14) . 3_665 ?
O3 Mn1 O5 143.62(13) . 3_665 ?
O6 Mn1 O5 76.50(12) . 3_665 ?
O7 Mn1 N1 100.80(15) 3_665 . ?
O1 Mn1 N1 71.92(17) . . ?
O2 Mn1 N1 76.24(15) . . ?
O3 Mn1 N1 70.66(14) . . ?
O6 Mn1 N1 137.76(14) . . ?
O5 Mn1 N1 145.64(14) 3_665 . ?
O7 Mn1 Mn2 35.00(9) 3_665 3_665 ?
O1 Mn1 Mn2 117.02(11) . 3_665 ?
O2 Mn1 Mn2 147.44(10) . 3_665 ?
O3 Mn1 Mn2 84.40(9) . 3_665 ?
O6 Mn1 Mn2 45.09(8) . 3_665 ?
O5 Mn1 Mn2 68.84(10) 3_665 3_665 ?
N1 Mn1 Mn2 129.36(12) . 3_665 ?
O3 Mn2 O7 173.46(16) . . ?
O3 Mn2 O4 93.31(16) . . ?
O7 Mn2 O4 92.50(16) . . ?
O3 Mn2 O6 82.34(15) . . ?
O7 Mn2 O6 92.14(15) . . ?
O4 Mn2 O6 173.24(15) . . ?
O3 Mn2 O6 98.84(15) . 3_665 ?
O7 Mn2 O6 83.81(14) . 3_665 ?
O4 Mn2 O6 93.39(14) . 3_665 ?
O6 Mn2 O6 82.24(14) . 3_665 ?
O3 Mn2 N2 98.97(16) . . ?
O7 Mn2 N2 76.59(15) . . ?
O4 Mn2 N2 104.92(15) . . ?
O6 Mn2 N2 80.95(14) . . ?
O6 Mn2 N2 153.56(14) 3_665 . ?
O3 Mn2 Mn2 91.59(11) . 3_665 ?
O7 Mn2 Mn2 86.91(11) . 3_665 ?
O4 Mn2 Mn2 130.57(12) . 3_665 ?
O6 Mn2 Mn2 44.87(10) . 3_665 ?
O6 Mn2 Mn2 37.37(8) 3_665 3_665 ?
N2 Mn2 Mn2 122.77(11) . 3_665 ?
O3 Mn2 Mn1 144.21(12) . 3_665 ?
O7 Mn2 Mn1 39.29(10) . 3_665 ?
O4 Mn2 Mn1 86.64(12) . 3_665 ?
O6 Mn2 Mn1 93.86(10) . 3_665 ?
O6 Mn2 Mn1 45.56(9) 3_665 3_665 ?
N2 Mn2 Mn1 115.64(11) . 3_665 ?
Mn2 Mn2 Mn1 62.79(3) 3_665 3_665 ?
C6 N1 C4 112.5(5) . . ?
C6 N1 C2 110.9(5) . . ?
C4 N1 C2 112.2(4) . . ?
C6 N1 Mn1 106.5(3) . . ?
C4 N1 Mn1 108.0(3) . . ?
C2 N1 Mn1 106.4(3) . . ?
C1 O1 Mn1 121.0(4) . . ?
C1 O1 H1A 105(3) . . ?
Mn1 O1 H1A 134(3) . . ?
C3 O2 Mn1 109.4(3) . . ?
C5 O3 Mn2 129.0(3) . . ?
C5 O3 Mn1 121.8(3) . . ?
Mn2 O3 Mn1 106.10(16) . . ?
O1 C1 C2 109.5(5) . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
O1 C1 H1C 109.8 . . ?
C2 C1 H1C 109.8 . . ?
H1B C1 H1C 108.2 . . ?
C1 C2 N1 111.3(5) . . ?
C1 C2 H2B 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2C 109.4 . . ?
N1 C2 H2C 109.4 . . ?
H2B C2 H2C 108.0 . . ?
O2 C3 C4 110.9(5) . . ?
O2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C3 113.3(5) . . ?
N1 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
N1 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
H4B C4 H4A 107.7 . . ?
O3 C5 C6 107.5(4) . . ?
O3 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O3 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N1 C6 C5 112.6(5) . . ?
N1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
N1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
H6B C6 H6A 107.8 . . ?
C7 O4 Mn2 127.3(4) . . ?
C7 O5 Mn1 130.4(4) . 3_665 ?
O12 Cl1 O11 110.1(3) . . ?
O12 Cl1 O9 109.1(3) . . ?
O11 Cl1 O9 111.6(3) . . ?
O12 Cl1 O10 107.0(3) . . ?
O11 Cl1 O10 111.4(4) . . ?
O9 Cl1 O10 107.4(3) . . ?
C14 N2 C11 110.0(4) . . ?
C14 N2 C13 110.8(4) . . ?
C11 N2 C13 110.2(4) . . ?
C14 N2 Mn2 120.7(3) . . ?
C11 N2 Mn2 100.2(3) . . ?
C13 N2 Mn2 104.2(3) . . ?
C10 O6 Mn2 112.4(3) . . ?
C10 O6 Mn2 127.6(3) . 3_665 ?
Mn2 O6 Mn2 97.76(14) . 3_665 ?
C10 O6 Mn1 121.6(3) . . ?
Mn2 O6 Mn1 103.19(15) . . ?
Mn2 O6 Mn1 89.36(12) 3_665 . ?
C12 O7 Mn2 112.2(3) . . ?
C12 O7 Mn1 129.8(3) . 3_665 ?
Mn2 O7 Mn1 105.71(16) . 3_665 ?
O5 C7 O4 124.7(6) . . ?
O5 C7 C8 122.6(6) . . ?
O4 C7 C8 112.6(6) . . ?
C15 O8 H8A 109.5 . . ?
C7 C8 C9 114.5(6) . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8C 108.6 . . ?
C9 C8 H8C 108.6 . . ?
H8B C8 H8C 107.6 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
O6 C10 C11 109.2(4) . . ?
O6 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
O6 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 111.0(4) . . ?
N2 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
N2 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
H11B C11 H11A 108.0 . . ?
O7 C12 C13 108.6(4) . . ?
O7 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
O7 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
N2 C13 C12 109.8(4) . . ?
N2 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C15 113.2(5) . . ?
N2 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
O8 C15 C14 110.2(5) . . ?
O8 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
O8 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
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 O7 2.108(3) 3_665 ?
Mn1 O1 2.236(4) . ?
Mn1 O2 2.243(4) . ?
Mn1 O3 2.276(3) . ?
Mn1 O6 2.288(3) . ?
Mn1 O5 2.376(4) 3_665 ?
Mn1 N1 2.383(5) . ?
Mn1 Mn2 3.2046(13) 3_665 ?
Mn2 O3 1.880(4) . ?
Mn2 O7 1.910(3) . ?
Mn2 O4 1.921(4) . ?
Mn2 O6 1.952(3) . ?
Mn2 O6 2.269(3) 3_665 ?
Mn2 N2 2.393(4) . ?
Mn2 Mn2 3.1874(18) 3_665 ?
Mn2 Mn1 3.2046(13) 3_665 ?
N1 C6 1.474(7) . ?
N1 C4 1.479(7) . ?
N1 C2 1.493(7) . ?
O1 C1 1.406(7) . ?
O1 H1A 0.92(5) . ?
O2 C3 1.441(6) . ?
O3 C5 1.416(6) . ?
C1 C2 1.493(8) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 C4 1.511(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 C6 1.504(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
O4 C7 1.308(7) . ?
O5 C7 1.249(7) . ?
O5 Mn1 2.376(4) 3_665 ?
Cl1 O12 1.407(5) . ?
Cl1 O11 1.408(5) . ?
Cl1 O9 1.432(5) . ?
Cl1 O10 1.439(5) . ?
N2 C14 1.470(6) . ?
N2 C11 1.481(6) . ?
N2 C13 1.495(6) . ?
O6 C10 1.434(6) . ?
O6 Mn2 2.269(3) 3_665 ?
O7 C12 1.424(6) . ?
O7 Mn1 2.108(3) 3_665 ?
C7 C8 1.501(8) . ?
O8 C15 1.436(6) . ?
O8 H8A 0.8400 . ?
C8 C9 1.503(9) . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.513(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.509(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
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
O1 H1A O8 0.92(5) 1.75(5) 2.666(6) 171(5) 4_666
