#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/63/2206325.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206325
loop_
_publ_author_name
'Zhou, Qing-Hua'
'Yang, Pin'
_publ_section_title
;Bis[bis(benzimidazol-2-ylmethyl)amine]-κ³N,N',N'';κ²N,N'-chloromanganese(II)
 chloride methanol trisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1292
_journal_page_last               m1294
_journal_paper_doi               10.1107/S1600536805017678
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C16 H15 N5)2 Cl] Cl, 3C H4 O'
_chemical_formula_moiety         'C32 H30 Cl Mn N10, Cl, 3C H4 O'
_chemical_formula_sum            'C35 H42 Cl2 Mn N10 O3'
_chemical_formula_weight         776.63
_chemical_name_systematic
;
dichloro[bis(bis(benzimidazol-2-ylmethyl)-amine)]
manganese(II) methanol trisolvate
;
_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                 98.794(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.161(3)
_cell_length_b                   11.905(3)
_cell_length_c                   25.144(7)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.3
_cell_volume                     3893.3(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15680
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0102P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                3596
_reflns_number_total             6860
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6017.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3893.2(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206325
_cod_database_fobs_code          2206325
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.6249(3) 0.8793(3) 0.55043(15) 0.0453(9) Uani d . 1 C
C2 0.6099(3) 0.9134(3) 0.49718(16) 0.0597(11) Uani d . 1 C
H2 0.6233 0.9868 0.4876 0.072 Uiso calc R 1 H
C3 0.5744(3) 0.8344(3) 0.45905(15) 0.0660(12) Uani d . 1 C
H3 0.5633 0.8543 0.4229 0.079 Uiso calc R 1 H
C4 0.5547(3) 0.7242(3) 0.47399(16) 0.0585(11) Uani d . 1 C
H4 0.5302 0.6723 0.4475 0.070 Uiso calc R 1 H
C5 0.5705(2) 0.6912(3) 0.52646(15) 0.0492(10) Uani d . 1 C
H5 0.5571 0.6178 0.5359 0.059 Uiso calc R 1 H
C6 0.6070(2) 0.7697(3) 0.56544(15) 0.0407(9) Uani d . 1 C
C7 0.6581(2) 0.8611(3) 0.63816(14) 0.0395(9) Uani d . 1 C
C8 0.6802(2) 0.8936(2) 0.69596(13) 0.0436(9) Uani d . 1 C
H8A 0.7388 0.9440 0.7015 0.052 Uiso calc R 1 H
H8B 0.6215 0.9332 0.7059 0.052 Uiso calc R 1 H
C9 0.6501(2) 0.7944(2) 0.77793(13) 0.0445(10) Uani d . 1 C
H9A 0.6493 0.8700 0.7923 0.053 Uiso calc R 1 H
H9B 0.6865 0.7461 0.8055 0.053 Uiso calc R 1 H
C10 0.5426(3) 0.7532(3) 0.76213(14) 0.0374(9) Uani d . 1 C
C11 0.3795(3) 0.7222(3) 0.76310(15) 0.0444(10) Uani d . 1 C
C12 0.2777(3) 0.7177(3) 0.77305(17) 0.0610(12) Uani d . 1 C
H12 0.2564 0.7557 0.8017 0.073 Uiso calc R 1 H
C13 0.2113(3) 0.6540(3) 0.73801(19) 0.0654(13) Uani d . 1 C
H13 0.1431 0.6487 0.7433 0.079 Uiso calc R 1 H
C14 0.2418(3) 0.5971(3) 0.69497(16) 0.0576(11) Uani d . 1 C
H14 0.1937 0.5564 0.6718 0.069 Uiso calc R 1 H
C15 0.3434(3) 0.6003(3) 0.68610(14) 0.0468(10) Uani d . 1 C
H15 0.3647 0.5614 0.6577 0.056 Uiso calc R 1 H
C16 0.4120(3) 0.6639(3) 0.72153(14) 0.0378(9) Uani d . 1 C
C17 0.6966(3) 0.4826(2) 0.79777(14) 0.0356(9) Uani d . 1 C
C18 0.6077(2) 0.4871(2) 0.82103(14) 0.0433(10) Uani d . 1 C
H18 0.5507 0.5279 0.8053 0.052 Uiso calc R 1 H
C19 0.6067(3) 0.4292(3) 0.86788(15) 0.0502(10) Uani d . 1 C
H19 0.5475 0.4310 0.8838 0.060 Uiso calc R 1 H
C20 0.6904(3) 0.3681(3) 0.89263(14) 0.0587(11) Uani d . 1 C
H20 0.6858 0.3292 0.9243 0.070 Uiso calc R 1 H
C21 0.7805(3) 0.3642(3) 0.87081(15) 0.0543(10) Uani d . 1 C
H21 0.8377 0.3246 0.8872 0.065 Uiso calc R 1 H
C22 0.7809(3) 0.4226(2) 0.82315(14) 0.0383(9) Uani d . 1 C
C23 0.8139(3) 0.4950(3) 0.74777(14) 0.0372(9) Uani d . 1 C
C24 0.8708(3) 0.5171(3) 0.70236(15) 0.0628(12) Uani d . 1 C
H24A 0.9349 0.5549 0.7158 0.075 Uiso calc R 1 H
H24B 0.8873 0.4462 0.6867 0.075 Uiso calc R 1 H
C25 0.8115(3) 0.5409(3) 0.60666(14) 0.0570(11) Uani d . 1 C
H25A 0.7752 0.5929 0.5808 0.068 Uiso calc R 1 H
H25B 0.7731 0.4710 0.6037 0.068 Uiso calc R 1 H
C26 0.9152(3) 0.5187(4) 0.59121(15) 0.0532(11) Uani d . 1 C
C27 1.0561(3) 0.4407(4) 0.57943(16) 0.0643(12) Uani d . 1 C
C28 1.1382(4) 0.3681(4) 0.57664(17) 0.0949(16) Uani d . 1 C
H28 1.1361 0.2933 0.5871 0.114 Uiso calc R 1 H
C29 1.2226(4) 0.4124(5) 0.5577(2) 0.111(2) Uani d . 1 C
H29 1.2792 0.3665 0.5561 0.133 Uiso calc R 1 H
C30 1.2260(4) 0.5224(5) 0.5410(2) 0.1027(19) Uani d . 1 C
H30 1.2842 0.5484 0.5280 0.123 Uiso calc R 1 H
C31 1.1458(4) 0.5939(4) 0.54304(16) 0.0893(16) Uani d . 1 C
H31 1.1478 0.6682 0.5319 0.107 Uiso calc R 1 H
C32 1.0615(3) 0.5507(4) 0.56254(15) 0.0614(12) Uani d . 1 C
C33 0.7105(3) 0.2148(4) 0.55188(19) 0.1216(19) Uani d . 1 C
H33A 0.7101 0.2912 0.5639 0.182 Uiso calc R 1 H
H33B 0.6438 0.1954 0.5331 0.182 Uiso calc R 1 H
H33C 0.7606 0.2064 0.5281 0.182 Uiso calc R 1 H
C34 0.9950(3) 0.1629(4) 0.6639(2) 0.137(2) Uani d . 1 C
H34A 1.0308 0.2026 0.6944 0.205 Uiso calc R 1 H
H34B 1.0406 0.1502 0.6382 0.205 Uiso calc R 1 H
H34C 0.9711 0.0922 0.6755 0.205 Uiso calc R 1 H
C35 0.9077(4) 0.9133(4) 0.5394(2) 0.159(3) Uani d . 1 C
H35A 0.8654 0.9674 0.5540 0.239 Uiso calc R 1 H
H35B 0.8755 0.8918 0.5040 0.239 Uiso calc R 1 H
H35C 0.9738 0.9458 0.5374 0.239 Uiso calc R 1 H
Cl1 0.07178(7) 0.32571(8) 0.80441(5) 0.0847(4) Uani d . 1 Cl
Cl2 0.55819(7) 0.47079(7) 0.62765(4) 0.0553(3) Uani d . 1 Cl
H1N 0.7725(19) 0.791(2) 0.7422(11) 0.036(10) Uiso d . 1 H
H3N 0.679(2) 1.0056(12) 0.6049(11) 0.047(11) Uiso d D 1 H
H5N 0.464(2) 0.8301(19) 0.8147(9) 0.063(13) Uiso d D 1 H
H6N 0.844(2) 0.655(2) 0.6617(12) 0.059(12) Uiso d . 1 H
H8N 0.9177(12) 0.403(2) 0.7951(13) 0.069(13) Uiso d D 1 H
H10N 0.952(2) 0.6689(13) 0.5607(12) 0.052(12) Uiso d D 1 H
Mn 0.64222(4) 0.62451(4) 0.68032(2) 0.03878(15) Uani d . 1 Mn
N1 0.7022(2) 0.7940(2) 0.73029(12) 0.0384(8) Uani d . 1 N
N2 0.62919(19) 0.7602(2) 0.62102(11) 0.0383(7) Uani d . 1 N
N3 0.6569(2) 0.9362(2) 0.59732(13) 0.0475(8) Uani d D 1 N
N4 0.5163(2) 0.6842(2) 0.72148(11) 0.0365(7) Uani d . 1 N
N5 0.4643(3) 0.7780(2) 0.78885(13) 0.0465(8) Uani d D 1 N
N6 0.8109(2) 0.5867(2) 0.66074(12) 0.0423(8) Uani d . 1 N
N7 0.71986(19) 0.52869(19) 0.74986(11) 0.0364(7) Uani d . 1 N
N8 0.8551(2) 0.4332(2) 0.79024(13) 0.0424(8) Uani d D 1 N
N9 0.9631(2) 0.4215(2) 0.59725(12) 0.0599(9) Uani d . 1 N
N10 0.9697(3) 0.5982(3) 0.57086(13) 0.0613(10) Uani d D 1 N
O1 0.7341(3) 0.1478(3) 0.59372(14) 0.1097(12) Uani d . 1 O
H1 0.7924 0.1621 0.6088 0.164 Uiso calc R 1 H
O2 0.9123(2) 0.2258(3) 0.64050(18) 0.1260(13) Uani d . 1 O
H2A 0.9316 0.2722 0.6201 0.189 Uiso calc R 1 H
O3 0.9195(4) 0.8228(3) 0.57115(15) 0.1529(16) Uani d . 1 O
H3A 0.9244 0.8424 0.6027 0.229 Uiso calc R 1 H
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_publ_flag
N3 C1 C2 131.8(4) ?
N3 C1 C6 105.9(3) ?
C2 C1 C6 122.3(4) ?
C3 C2 C1 117.2(3) ?
C3 C2 H2 121.4 ?
C1 C2 H2 121.4 ?
C2 C3 C4 120.8(4) ?
C2 C3 H3 119.6 ?
C4 C3 H3 119.6 ?
C5 C4 C3 121.6(4) ?
C5 C4 H4 119.2 ?
C3 C4 H4 119.2 ?
C4 C5 C6 118.4(3) ?
C4 C5 H5 120.8 ?
C6 C5 H5 120.8 ?
C5 C6 C1 119.8(4) ?
C5 C6 N2 130.8(3) ?
C1 C6 N2 109.4(3) ?
N2 C7 N3 112.6(3) ?
N2 C7 C8 124.2(3) ?
N3 C7 C8 123.0(3) ?
N1 C8 C7 110.8(3) ?
N1 C8 H8A 109.5 ?
C7 C8 H8A 109.5 ?
N1 C8 H8B 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 108.1 ?
N1 C9 C10 108.9(3) ?
N1 C9 H9A 109.9 ?
C10 C9 H9A 109.9 ?
N1 C9 H9B 109.9 ?
C10 C9 H9B 109.9 ?
H9A C9 H9B 108.3 ?
N4 C10 N5 113.2(3) ?
N4 C10 C9 122.6(3) ?
N5 C10 C9 124.2(3) ?
N5 C11 C16 106.1(3) ?
N5 C11 C12 131.7(4) ?
C16 C11 C12 122.2(4) ?
C13 C12 C11 116.1(4) ?
C13 C12 H12 122.0 ?
C11 C12 H12 122.0 ?
C12 C13 C14 122.6(4) ?
C12 C13 H13 118.7 ?
C14 C13 H13 118.7 ?
C13 C14 C15 120.9(4) ?
C13 C14 H14 119.6 ?
C15 C14 H14 119.6 ?
C14 C15 C16 117.2(3) ?
C14 C15 H15 121.4 ?
C16 C15 H15 121.4 ?
C11 C16 C15 120.9(4) ?
C11 C16 N4 109.5(3) ?
C15 C16 N4 129.5(3) ?
C18 C17 C22 119.5(3) ?
C18 C17 N7 131.1(3) ?
C22 C17 N7 109.4(3) ?
C19 C18 C17 117.6(3) ?
C19 C18 H18 121.2 ?
C17 C18 H18 121.2 ?
C18 C19 C20 122.7(3) ?
C18 C19 H19 118.6 ?
C20 C19 H19 118.6 ?
C21 C20 C19 120.7(3) ?
C21 C20 H20 119.6 ?
C19 C20 H20 119.6 ?
C20 C21 C22 116.3(3) ?
C20 C21 H21 121.8 ?
C22 C21 H21 121.8 ?
N8 C22 C21 131.4(3) ?
N8 C22 C17 105.5(3) ?
C21 C22 C17 123.1(3) ?
N7 C23 N8 113.9(3) ?
N7 C23 C24 124.7(3) ?
N8 C23 C24 121.4(3) ?
N6 C24 C23 111.7(3) ?
N6 C24 H24A 109.3 ?
C23 C24 H24A 109.3 ?
N6 C24 H24B 109.3 ?
C23 C24 H24B 109.3 ?
H24A C24 H24B 107.9 ?
N6 C25 C26 116.1(3) ?
N6 C25 H25A 108.3 ?
C26 C25 H25A 108.3 ?
N6 C25 H25B 108.3 ?
C26 C25 H25B 108.3 ?
H25A C25 H25B 107.4 ?
N9 C26 N10 113.1(3) ?
N9 C26 C25 124.4(4) ?
N10 C26 C25 122.5(4) ?
C32 C27 N9 110.2(4) ?
C32 C27 C28 119.7(4) ?
N9 C27 C28 130.1(5) ?
C29 C28 C27 116.9(5) ?
C29 C28 H28 121.6 ?
C27 C28 H28 121.6 ?
C30 C29 C28 122.3(5) ?
C30 C29 H29 118.9 ?
C28 C29 H29 118.9 ?
C31 C30 C29 121.4(5) ?
C31 C30 H30 119.3 ?
C29 C30 H30 119.3 ?
C30 C31 C32 116.8(5) ?
C30 C31 H31 121.6 ?
C32 C31 H31 121.6 ?
C31 C32 N10 132.2(5) ?
C31 C32 C27 123.0(4) ?
N10 C32 C27 104.8(4) ?
O1 C33 H33A 109.5 ?
O1 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
O1 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
O2 C34 H34A 109.5 ?
O2 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
O2 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
O3 C35 H35A 109.5 ?
O3 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
O3 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
N2 Mn N4 95.50(9) y
N2 Mn N7 154.40(10) y
N4 Mn N7 94.90(10) y
N2 Mn N6 88.70(10) y
N4 Mn N6 161.39(11) y
N7 Mn N6 74.50(10) y
N2 Mn Cl2 101.73(8) y
N4 Mn Cl2 100.79(8) y
N7 Mn Cl2 99.22(7) y
N6 Mn Cl2 96.06(8) y
N2 Mn N1 74.10(10) y
N4 Mn N1 72.50(10) y
N7 Mn N1 86.90(10) y
N6 Mn N1 91.40(10) y
Cl2 Mn N1 171.39(8) y
C9 N1 C8 113.7(3) ?
C9 N1 Mn 105.52(18) ?
C8 N1 Mn 110.2(2) ?
C9 N1 H1N 107.7(17) ?
C8 N1 H1N 108.3(16) ?
Mn N1 H1N 111.5(16) ?
C7 N2 C6 105.2(3) ?
C7 N2 Mn 117.6(2) ?
C6 N2 Mn 136.9(2) ?
C7 N3 C1 107.0(3) ?
C7 N3 H3N 119(2) ?
C1 N3 H3N 134(2) ?
C10 N4 C16 104.5(3) ?
C10 N4 Mn 116.1(2) ?
C16 N4 Mn 139.1(2) ?
C10 N5 C11 106.7(3) ?
C10 N5 H5N 127(2) ?
C11 N5 H5N 126(2) ?
C25 N6 C24 111.9(3) ?
C25 N6 Mn 113.5(2) ?
C24 N6 Mn 112.02(19) ?
C25 N6 H6N 106.5(19) ?
C24 N6 H6N 106(2) ?
Mn N6 H6N 106.1(17) ?
C23 N7 C17 104.3(3) ?
C23 N7 Mn 116.9(2) ?
C17 N7 Mn 138.6(2) ?
C23 N8 C22 106.9(3) ?
C23 N8 H8N 126(2) ?
C22 N8 H8N 127(2) ?
C26 N9 C27 104.4(3) ?
C26 N10 C32 107.5(4) ?
C26 N10 H10N 130.0(19) ?
C32 N10 H10N 122.2(19) ?
C33 O1 H1 109.5 ?
C34 O2 H2A 109.5 ?
C35 O3 H3A 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N3 1.369(4) ?
C1 C2 1.384(4) ?
C1 C6 1.387(4) ?
C2 C3 1.374(4) ?
C2 H2 0.9300 ?
C3 C4 1.399(4) ?
C3 H3 0.9300 ?
C4 C5 1.362(4) ?
C4 H4 0.9300 ?
C5 C6 1.386(4) ?
C5 H5 0.9300 ?
C6 N2 1.388(4) ?
C7 N2 1.313(3) ?
C7 N3 1.359(4) ?
C7 C8 1.489(4) ?
C8 N1 1.469(3) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 N1 1.469(4) ?
C9 C10 1.492(4) ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 N4 1.316(4) ?
C10 N5 1.346(4) ?
C11 N5 1.373(4) ?
C11 C16 1.376(4) ?
C11 C12 1.401(4) ?
C12 C13 1.371(5) ?
C12 H12 0.9300 ?
C13 C14 1.387(4) ?
C13 H13 0.9300 ?
C14 C15 1.389(4) ?
C14 H14 0.9300 ?
C15 C16 1.392(4) ?
C15 H15 0.9300 ?
C16 N4 1.394(3) ?
C17 C18 1.387(4) ?
C17 C22 1.390(4) ?
C17 N7 1.400(4) ?
C18 C19 1.366(4) ?
C18 H18 0.9300 ?
C19 C20 1.386(4) ?
C19 H19 0.9300 ?
C20 C21 1.381(4) ?
C20 H20 0.9300 ?
C21 C22 1.386(4) ?
C21 H21 0.9300 ?
C22 N8 1.379(4) ?
C23 N7 1.309(3) ?
C23 N8 1.341(4) ?
C23 C24 1.482(4) ?
C24 N6 1.467(4) ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
C25 N6 1.466(4) ?
C25 C26 1.499(4) ?
C25 H25A 0.9700 ?
C25 H25B 0.9700 ?
C26 N9 1.316(4) ?
C26 N10 1.336(4) ?
C27 C32 1.381(4) ?
C27 N9 1.385(4) ?
C27 C28 1.394(5) ?
C28 C29 1.380(5) ?
C28 H28 0.9300 ?
C29 C30 1.377(5) ?
C29 H29 0.9300 ?
C30 C31 1.364(5) ?
C30 H30 0.9300 ?
C31 C32 1.379(4) ?
C31 H31 0.9300 ?
C32 N10 1.379(4) ?
C33 O1 1.318(4) ?
C33 H33A 0.9600 ?
C33 H33B 0.9600 ?
C33 H33C 0.9600 ?
C34 O2 1.377(4) ?
C34 H34A 0.9600 ?
C34 H34B 0.9600 ?
C34 H34C 0.9600 ?
C35 O3 1.336(4) ?
C35 H35A 0.9600 ?
C35 H35B 0.9600 ?
C35 H35C 0.9600 ?
Mn Cl2 2.4250(10) y
Mn N1 2.444(3) y
Mn N2 2.187(3) y
Mn N4 2.202(2) y
Mn N6 2.389(3) y
Mn N7 2.204(3) y
N1 H1N 0.93(2) ?
N3 H3N 0.888(10) ?
N5 H5N 0.898(10) ?
N6 H6N 0.92(3) ?
N8 H8N 0.890(10) ?
N10 H10N 0.899(10) ?
O1 H1 0.8200 ?
O2 H2A 0.8200 ?
O3 H3A 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 . 0.82 1.82 2.627(4) 167 y
O2 H2A N9 . 0.82 1.93 2.698(4) 155 y
O3 H3A Cl1 2_656 0.82 2.34 3.114(4) 158 y
N1 H1N Cl1 2_656 0.93(2) 2.54(2) 3.247(3) 133(2) y
N3 H3N O1 1_565 0.890(10) 1.879(14) 2.724(4) 158(3) y
N5 H5N Cl2 2_656 0.900(10) 2.264(11) 3.155(3) 171(3) y
N6 H6N Cl1 2_656 0.92(3) 2.41(3) 3.292(3) 161(3) y
N8 H8N Cl1 1_655 0.890(10) 2.206(11) 3.096(3) 178(3) y
N10 H10N O3 . 0.900(10) 1.909(16) 2.754(4) 156(3) y
C4 H4 Cl2 3_666 0.93 2.67 3.603(4) 174 y
