#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314767.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_4314767
loop_
_publ_author_name
'Cristina M. Coates'
'Stephanie R. Fiedler'
'T. Laura McCullough'
'Thomas E. Albrecht-Schmitt'
'Matthew P. Shores'
'Christian R. Goldsmith'
_publ_contact_author_email       crgoldsmith@auburn.edu
_publ_contact_author_name        'Christian R. Goldsmith'
_publ_section_title
;
 Synthesis and Characterization of an Asymmetric, Linear, Trinuclear
 Manganese(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1481
_journal_page_last               1486
_journal_paper_doi               10.1021/ic901758s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H36 Cl6 Mn3 N8'
_chemical_formula_sum            'C28 H36 Cl6 Mn3 N8'
_chemical_formula_weight         862.17
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.031(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.560(2)
_cell_length_b                   7.5778(9)
_cell_length_c                   23.833(3)
_cell_measurement_reflns_used    10838
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      34.56
_cell_measurement_theta_min      1.45
_cell_volume                     3644.6(7)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            54847
_diffrn_reflns_theta_full        34.56
_diffrn_reflns_theta_max         34.56
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         15132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                10838
_reflns_number_total             15132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901758s_si_002.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3644.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.830689(12) 0.65133(3) 0.081372(11) 0.01408(5) Uani 1 1 d . . .
Mn2 Mn 0.972248(13) 0.86995(3) 0.215869(11) 0.01611(6) Uani 1 1 d . . .
Mn3 Mn 0.675975(13) 0.75797(3) -0.075418(11) 0.01435(5) Uani 1 1 d . . .
Cl4 Cl 0.91559(2) 0.89077(5) 0.117078(17) 0.01737(8) Uani 1 1 d . . .
Cl5 Cl 0.90316(2) 0.69529(6) 0.261616(18) 0.02194(9) Uani 1 1 d . . .
Cl6 Cl 0.67263(2) 0.43634(5) -0.061861(19) 0.02193(9) Uani 1 1 d . . .
Cl7 Cl 0.99389(2) 1.14305(6) 0.26043(2) 0.02695(10) Uani 1 1 d . . .
Cl8 Cl 0.76746(2) 0.84413(6) 0.005780(18) 0.01996(8) Uani 1 1 d . . .
Cl9 Cl 1.07215(2) 0.72437(6) 0.21318(2) 0.02534(10) Uani 1 1 d . . .
N8 N 0.59340(7) 0.7933(2) -0.02437(6) 0.0179(3) Uani 1 1 d . . .
N7 N 0.74252(8) 0.7486(2) -0.14058(6) 0.0202(3) Uani 1 1 d . . .
N6 N 0.75987(7) 0.70508(19) 0.13968(6) 0.0160(3) Uani 1 1 d . . .
N5 N 0.75954(7) 0.41334(19) 0.06898(6) 0.0176(3) Uani 1 1 d . . .
H5B H 0.7464 0.3944 0.0308 0.021 Uiso 1 1 calc R . .
N4 N 0.88941(7) 0.45199(19) 0.14166(6) 0.0174(3) Uani 1 1 d . . .
H4B H 0.9040 0.5054 0.1759 0.021 Uiso 1 1 calc R . .
N3 N 0.57922(7) 0.77636(19) -0.13941(6) 0.0186(3) Uani 1 1 d . . .
H3B H 0.5833 0.7198 -0.1722 0.022 Uiso 1 1 calc R . .
C28 C 0.94750(9) 0.3929(2) 0.11874(8) 0.0211(3) Uani 1 1 d . . .
H28A H 0.9604 0.2762 0.1335 0.025 Uiso 1 1 calc R . .
H28B H 0.9842 0.4724 0.1319 0.025 Uiso 1 1 calc R . .
C27 C 0.76357(9) 0.8455(2) 0.17462(8) 0.0195(3) Uani 1 1 d . . .
H27A H 0.8002 0.9194 0.1778 0.023 Uiso 1 1 calc R . .
N2 N 0.88907(7) 0.5016(2) 0.02672(6) 0.0184(3) Uani 1 1 d . . .
C26 C 0.93395(9) 0.3871(2) 0.05422(8) 0.0195(3) Uani 1 1 d . . .
C25 C 0.70019(9) 0.4475(2) 0.09330(8) 0.0216(3) Uani 1 1 d . . .
H25A H 0.6885 0.3401 0.1112 0.026 Uiso 1 1 calc R . .
H25B H 0.6637 0.4764 0.0624 0.026 Uiso 1 1 calc R . .
C24 C 0.74846(10) 1.0636(2) -0.12285(9) 0.0240(4) Uani 1 1 d . . .
H24A H 0.7794 1.0923 -0.0880 0.029 Uiso 1 1 calc R . .
H24B H 0.7472 1.1623 -0.1490 0.029 Uiso 1 1 calc R . .
C23 C 0.65954(9) 0.6218(3) 0.16947(8) 0.0234(4) Uani 1 1 d . . .
H23A H 0.6255 0.5404 0.1685 0.028 Uiso 1 1 calc R . .
N1 N 0.68217(7) 1.03664(19) -0.10969(6) 0.0182(3) Uani 1 1 d . . .
H1B H 0.6753 1.1161 -0.0828 0.022 Uiso 1 1 calc R . .
C22 C 0.84326(9) 0.3088(2) 0.14991(7) 0.0194(3) Uani 1 1 d . . .
H22A H 0.8164 0.3469 0.1770 0.023 Uiso 1 1 calc R . .
H22B H 0.8685 0.2062 0.1658 0.023 Uiso 1 1 calc R . .
C21 C 0.48069(10) 0.7191(3) -0.02445(9) 0.0256(4) Uani 1 1 d . . .
H21A H 0.4399 0.6809 -0.0446 0.031 Uiso 1 1 calc R . .
C20 C 0.79824(9) 0.2583(2) 0.09397(8) 0.0197(3) Uani 1 1 d . . .
H20A H 0.8247 0.2142 0.0674 0.024 Uiso 1 1 calc R . .
H20B H 0.7683 0.1651 0.1008 0.024 Uiso 1 1 calc R . .
C19 C 0.60037(9) 0.8338(3) 0.03148(8) 0.0221(4) Uani 1 1 d . . .
H19A H 0.6413 0.8742 0.0507 0.027 Uiso 1 1 calc R . .
C18 C 0.66248(9) 0.7705(3) 0.20330(8) 0.0259(4) Uani 1 1 d . . .
H18A H 0.6294 0.7935 0.2240 0.031 Uiso 1 1 calc R . .
C17 C 0.48860(10) 0.7575(3) 0.03310(9) 0.0280(4) Uani 1 1 d . . .
H17A H 0.4537 0.7428 0.0524 0.034 Uiso 1 1 calc R . .
C16 C 0.70805(8) 0.5947(2) 0.13687(7) 0.0178(3) Uani 1 1 d . . .
C15 C 0.56660(9) 0.9666(2) -0.15125(8) 0.0213(3) Uani 1 1 d . . .
H15A H 0.5520 1.0218 -0.1191 0.026 Uiso 1 1 calc R . .
H15B H 0.5319 0.9807 -0.1848 0.026 Uiso 1 1 calc R . .
C14 C 0.52722(9) 0.6911(3) -0.11437(8) 0.0228(4) Uani 1 1 d . . .
H14A H 0.5302 0.5641 -0.1183 0.027 Uiso 1 1 calc R . .
H14B H 0.4841 0.7284 -0.1349 0.027 Uiso 1 1 calc R . .
C13 C 0.96764(10) 0.2722(3) 0.02464(9) 0.0277(4) Uani 1 1 d . . .
H13A H 0.9987 0.1940 0.0444 0.033 Uiso 1 1 calc R . .
C12 C 0.76109(11) 0.6012(3) -0.16459(8) 0.0283(4) Uani 1 1 d . . .
H12A H 0.7397 0.4959 -0.1596 0.034 Uiso 1 1 calc R . .
C11 C 0.87632(9) 0.5021(3) -0.03086(8) 0.0236(4) Uani 1 1 d . . .
H11A H 0.8449 0.5805 -0.0499 0.028 Uiso 1 1 calc R . .
C10 C 0.71554(9) 0.8849(3) 0.20593(8) 0.0238(4) Uani 1 1 d . . .
H10A H 0.7187 0.9861 0.2283 0.029 Uiso 1 1 calc R . .
C9 C 0.54953(10) 0.8183(3) 0.06143(9) 0.0276(4) Uani 1 1 d . . .
H9A H 0.5561 0.8481 0.1000 0.033 Uiso 1 1 calc R . .
C8 C 0.84254(12) 0.7545(4) -0.20349(10) 0.0421(6) Uani 1 1 d . . .
H8A H 0.8772 0.7559 -0.2234 0.051 Uiso 1 1 calc R . .
C7 C 0.62916(9) 1.0541(2) -0.16118(7) 0.0208(3) Uani 1 1 d . . .
H7A H 0.6434 0.9997 -0.1936 0.025 Uiso 1 1 calc R . .
H7B H 0.6207 1.1780 -0.1698 0.025 Uiso 1 1 calc R . .
C6 C 0.77207(9) 0.9006(3) -0.14949(8) 0.0229(4) Uani 1 1 d . . .
C5 C 0.81030(12) 0.5992(3) -0.19623(9) 0.0374(5) Uani 1 1 d . . .
H5A H 0.8217 0.4948 -0.2125 0.045 Uiso 1 1 calc R . .
C4 C 0.90808(11) 0.3908(3) -0.06263(9) 0.0303(4) Uani 1 1 d . . .
H4A H 0.8982 0.3941 -0.1024 0.036 Uiso 1 1 calc R . .
C3 C 0.95475(11) 0.2745(3) -0.03447(10) 0.0323(5) Uani 1 1 d . . .
H3A H 0.9772 0.1988 -0.0549 0.039 Uiso 1 1 calc R . .
C2 C 0.53403(9) 0.7379(2) -0.05206(8) 0.0192(3) Uani 1 1 d . . .
C1 C 0.82242(11) 0.9082(3) -0.18064(10) 0.0353(5) Uani 1 1 d . . .
H1A H 0.8424 1.0153 -0.1861 0.042 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'
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
N6 Mn1 N2 159.90(6) . . ?
N6 Mn1 N4 93.36(5) . . ?
N2 Mn1 N4 75.62(5) . . ?
N6 Mn1 N5 75.48(5) . . ?
N2 Mn1 N5 85.80(5) . . ?
N4 Mn1 N5 78.92(5) . . ?
N6 Mn1 Cl8 91.78(4) . . ?
N2 Mn1 Cl8 98.06(4) . . ?
N4 Mn1 Cl8 173.00(4) . . ?
N5 Mn1 Cl8 97.81(4) . . ?
N6 Mn1 Cl4 98.56(4) . . ?
N2 Mn1 Cl4 98.37(4) . . ?
N4 Mn1 Cl4 90.86(4) . . ?
N5 Mn1 Cl4 167.71(4) . . ?
Cl8 Mn1 Cl4 93.061(17) . . ?
Cl7 Mn2 Cl9 109.80(2) . . ?
Cl7 Mn2 Cl5 111.56(2) . . ?
Cl9 Mn2 Cl5 110.94(2) . . ?
Cl7 Mn2 Cl4 113.537(19) . . ?
Cl9 Mn2 Cl4 105.363(19) . . ?
Cl5 Mn2 Cl4 105.419(18) . . ?
N7 Mn3 N3 96.22(6) . . ?
N7 Mn3 N1 72.52(5) . . ?
N3 Mn3 N1 78.69(5) . . ?
N7 Mn3 N8 168.22(5) . . ?
N3 Mn3 N8 72.87(5) . . ?
N1 Mn3 N8 100.40(5) . . ?
N7 Mn3 Cl6 95.45(4) . . ?
N3 Mn3 Cl6 96.10(4) . . ?
N1 Mn3 Cl6 166.06(4) . . ?
N8 Mn3 Cl6 90.23(4) . . ?
N7 Mn3 Cl8 94.30(4) . . ?
N3 Mn3 Cl8 158.90(4) . . ?
N1 Mn3 Cl8 87.15(4) . . ?
N8 Mn3 Cl8 94.72(4) . . ?
Cl6 Mn3 Cl8 101.055(17) . . ?
Mn2 Cl4 Mn1 116.688(18) . . ?
Mn1 Cl8 Mn3 128.04(2) . . ?
C2 N8 C19 118.25(16) . . ?
C2 N8 Mn3 113.61(11) . . ?
C19 N8 Mn3 127.11(12) . . ?
C6 N7 C12 118.27(17) . . ?
C6 N7 Mn3 115.80(12) . . ?
C12 N7 Mn3 125.30(13) . . ?
C16 N6 C27 118.22(15) . . ?
C16 N6 Mn1 117.37(11) . . ?
C27 N6 Mn1 124.29(12) . . ?
C25 N5 C20 113.83(14) . . ?
C25 N5 Mn1 111.47(11) . . ?
C20 N5 Mn1 106.90(10) . . ?
C25 N5 H5B 108.2 . . ?
C20 N5 H5B 108.2 . . ?
Mn1 N5 H5B 108.2 . . ?
C28 N4 C22 114.33(14) . . ?
C28 N4 Mn1 109.78(10) . . ?
C22 N4 Mn1 107.20(10) . . ?
C28 N4 H4B 108.5 . . ?
C22 N4 H4B 108.5 . . ?
Mn1 N4 H4B 108.5 . . ?
C14 N3 C15 112.98(15) . . ?
C14 N3 Mn3 108.21(10) . . ?
C15 N3 Mn3 106.67(10) . . ?
C14 N3 H3B 109.6 . . ?
C15 N3 H3B 109.6 . . ?
Mn3 N3 H3B 109.6 . . ?
N4 C28 C26 112.42(14) . . ?
N4 C28 H28A 109.1 . . ?
C26 C28 H28A 109.1 . . ?
N4 C28 H28B 109.1 . . ?
C26 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
N6 C27 C10 123.02(17) . . ?
N6 C27 H27A 118.5 . . ?
C10 C27 H27A 118.5 . . ?
C26 N2 C11 118.73(16) . . ?
C26 N2 Mn1 115.97(12) . . ?
C11 N2 Mn1 124.71(12) . . ?
N2 C26 C13 121.43(18) . . ?
N2 C26 C28 117.00(15) . . ?
C13 C26 C28 121.55(17) . . ?
N5 C25 C16 114.38(14) . . ?
N5 C25 H25A 108.7 . . ?
C16 C25 H25A 108.7 . . ?
N5 C25 H25B 108.7 . . ?
C16 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N1 C24 C6 111.17(15) . . ?
N1 C24 H24A 109.4 . . ?
C6 C24 H24A 109.4 . . ?
N1 C24 H24B 109.4 . . ?
C6 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C18 C23 C16 119.35(17) . . ?
C18 C23 H23A 120.3 . . ?
C16 C23 H23A 120.3 . . ?
C24 N1 C7 112.06(14) . . ?
C24 N1 Mn3 108.87(11) . . ?
C7 N1 Mn3 107.28(10) . . ?
C24 N1 H1B 109.5 . . ?
C7 N1 H1B 109.5 . . ?
Mn3 N1 H1B 109.5 . . ?
N4 C22 C20 111.51(14) . . ?
N4 C22 H22A 109.3 . . ?
C20 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C20 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C17 C21 C2 119.68(19) . . ?
C17 C21 H21A 120.2 . . ?
C2 C21 H21A 120.2 . . ?
N5 C20 C22 110.11(14) . . ?
N5 C20 H20A 109.6 . . ?
C22 C20 H20A 109.6 . . ?
N5 C20 H20B 109.6 . . ?
C22 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
N8 C19 C9 122.97(18) . . ?
N8 C19 H19A 118.5 . . ?
C9 C19 H19A 118.5 . . ?
C23 C18 C10 118.91(17) . . ?
C23 C18 H18A 120.5 . . ?
C10 C18 H18A 120.5 . . ?
C21 C17 C9 118.58(18) . . ?
C21 C17 H17A 120.7 . . ?
C9 C17 H17A 120.7 . . ?
N6 C16 C23 121.73(17) . . ?
N6 C16 C25 118.19(15) . . ?
C23 C16 C25 119.87(16) . . ?
N3 C15 C7 109.55(14) . . ?
N3 C15 H15A 109.8 . . ?
C7 C15 H15A 109.8 . . ?
N3 C15 H15B 109.8 . . ?
C7 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N3 C14 C2 111.03(14) . . ?
N3 C14 H14A 109.4 . . ?
C2 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C2 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C3 C13 C26 119.54(19) . . ?
C3 C13 H13A 120.2 . . ?
C26 C13 H13A 120.2 . . ?
N7 C12 C5 122.9(2) . . ?
N7 C12 H12A 118.6 . . ?
C5 C12 H12A 118.6 . . ?
N2 C11 C4 122.53(19) . . ?
N2 C11 H11A 118.7 . . ?
C4 C11 H11A 118.7 . . ?
C27 C10 C18 118.63(18) . . ?
C27 C10 H10A 120.7 . . ?
C18 C10 H10A 120.7 . . ?
C19 C9 C17 118.76(18) . . ?
C19 C9 H9A 120.6 . . ?
C17 C9 H9A 120.6 . . ?
C1 C8 C5 118.9(2) . . ?
C1 C8 H8A 120.6 . . ?
C5 C8 H8A 120.6 . . ?
N1 C7 C15 110.20(14) . . ?
N1 C7 H7A 109.6 . . ?
C15 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C15 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N7 C6 C1 121.95(19) . . ?
N7 C6 C24 116.44(16) . . ?
C1 C6 C24 121.61(19) . . ?
C12 C5 C8 118.8(2) . . ?
C12 C5 H5A 120.6 . . ?
C8 C5 H5A 120.6 . . ?
C11 C4 C3 118.83(19) . . ?
C11 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C3 C13 118.94(19) . . ?
C4 C3 H3A 120.5 . . ?
C13 C3 H3A 120.5 . . ?
N8 C2 C21 121.73(17) . . ?
N8 C2 C14 117.62(15) . . ?
C21 C2 C14 120.64(16) . . ?
C8 C1 C6 119.1(2) . . ?
C8 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
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 N6 2.2341(14) . ?
Mn1 N2 2.2412(15) . ?
Mn1 N4 2.2671(15) . ?
Mn1 N5 2.3053(15) . ?
Mn1 Cl8 2.4847(5) . ?
Mn1 Cl4 2.5485(5) . ?
Mn2 Cl7 2.3298(6) . ?
Mn2 Cl9 2.3431(6) . ?
Mn2 Cl5 2.3559(5) . ?
Mn2 Cl4 2.4240(5) . ?
Mn3 N7 2.2588(15) . ?
Mn3 N3 2.2674(15) . ?
Mn3 N1 2.2765(15) . ?
Mn3 N8 2.2859(15) . ?
Mn3 Cl6 2.4613(6) . ?
Mn3 Cl8 2.5132(5) . ?
N8 C2 1.339(2) . ?
N8 C19 1.347(2) . ?
N7 C6 1.338(2) . ?
N7 C12 1.344(2) . ?
N6 C16 1.346(2) . ?
N6 C27 1.344(2) . ?
N5 C25 1.471(2) . ?
N5 C20 1.479(2) . ?
N5 H5B 0.9100 . ?
N4 C28 1.475(2) . ?
N4 C22 1.479(2) . ?
N4 H4B 0.9100 . ?
N3 C14 1.470(2) . ?
N3 C15 1.483(2) . ?
N3 H3B 0.9100 . ?
C28 C26 1.510(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 C10 1.379(2) . ?
C27 H27A 0.9300 . ?
N2 C26 1.342(2) . ?
N2 C11 1.347(2) . ?
C26 C13 1.387(3) . ?
C25 C16 1.512(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 N1 1.470(2) . ?
C24 C6 1.511(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 C18 1.380(3) . ?
C23 C16 1.392(2) . ?
C23 H23A 0.9300 . ?
N1 C7 1.483(2) . ?
N1 H1B 0.9100 . ?
C22 C20 1.519(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C17 1.381(3) . ?
C21 C2 1.390(3) . ?
C21 H21A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C9 1.379(3) . ?
C19 H19A 0.9300 . ?
C18 C10 1.385(3) . ?
C18 H18A 0.9300 . ?
C17 C9 1.383(3) . ?
C17 H17A 0.9300 . ?
C15 C7 1.505(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C2 1.507(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 C3 1.383(3) . ?
C13 H13A 0.9300 . ?
C12 C5 1.373(3) . ?
C12 H12A 0.9300 . ?
C11 C4 1.379(3) . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9300 . ?
C9 H9A 0.9300 . ?
C8 C1 1.382(4) . ?
C8 C5 1.378(4) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C1 1.386(3) . ?
C5 H5A 0.9300 . ?
C4 C3 1.379(3) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C1 H1A 0.9300 . ?
