#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326087.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_4326087
loop_
_publ_author_name
'Sophie Romain'
'Jordi Rich'
'Cristina Sens'
'Thibaut Stoll'
'Jordi Benet-Buchholz'
'Antoni Llobet'
'Montserrat Rodriguez'
'Isabel Romero'
'Rodolphe Clérac'
'Corine Mathonière'
'Carole Duboc'
'Alain Deronzier'
'Marie-Noëlle Collomb'
_publ_section_title
;
 Multireversible Redox Processes in Pentanuclear Bis(Triple-Helical)
 Manganese Complexes Featuring an Oxo-Centered triangular
 {MnII2MnIII(μ3-O)}5+ or {MnIIMnIII2(μ3-O)}6+ Core Wrapped by Two
 {MnII2(bpp)3}-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8427
_journal_page_last               8436
_journal_paper_doi               10.1021/ic201009z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C78 H54 Mn5 N24 O, 2(C4 H10 O), 2(C2 H3 N), 4(Cl O4)'
_chemical_formula_sum            'C90 H80 Cl4 Mn5 N26 O19'
_chemical_formula_weight         2246.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.843(5)
_cell_length_b                   28.270(5)
_cell_length_c                   14.482(3)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.30
_cell_volume                     10558(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega 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  0.1650
_diffrn_reflns_av_sigmaI/netI    0.2219
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81008
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.778959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.0848
_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)+(0.1041P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                4645
_reflns_number_total             12962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201009z_si_002_2.cif
_cod_data_source_block           sr090115
_cod_original_cell_volume        10559(3)
_cod_database_code               4326087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mn1 Mn 0.99631(3) 0.14304(3) 0.13796(5) 0.0394(3) Uani 1 1 d .
N1 N 1.02543(16) 0.07444(15) 0.1092(3) 0.0368(11) Uani 1 1 d .
O1 O 1.0000 0.17614(17) 0.2500 0.0375(12) Uani 1 2 d S
C1 C 1.0710(2) 0.0637(2) 0.0755(3) 0.0412(14) Uani 1 1 d .
H1A H 1.0924 0.0881 0.0582 0.049 Uiso 1 1 calc R
Mn2 Mn 0.85149(4) 0.17726(3) 0.24687(6) 0.0527(3) Uani 1 1 d .
N2 N 0.94012(15) 0.10306(15) 0.1727(3) 0.0349(10) Uani 1 1 d .
C2 C 1.0874(2) 0.0170(2) 0.0655(4) 0.0506(16) Uani 1 1 d .
H2A H 1.1196 0.0103 0.0433 0.061 Uiso 1 1 calc R
Mn3 Mn 1.0000 0.24554(5) 0.2500 0.0519(4) Uani 1 2 d S
N3 N 0.89483(17) 0.11241(17) 0.2118(3) 0.0413(12) Uani 1 1 d .
C3 C 1.0552(2) -0.0186(2) 0.0890(4) 0.0477(15) Uani 1 1 d .
H3A H 1.0654 -0.0500 0.0827 0.057 Uiso 1 1 calc R
N4 N 0.80403(19) 0.1146(2) 0.2905(3) 0.0575(15) Uani 1 1 d .
C4 C 1.0074(2) -0.00824(19) 0.1222(3) 0.0416(14) Uani 1 1 d .
H4A H 0.9854 -0.0323 0.1389 0.050 Uiso 1 1 calc R
C5 C 0.9931(2) 0.03857(19) 0.1298(3) 0.0339(12) Uani 1 1 d .
N5 N 0.96557(18) 0.15779(16) 0.0040(3) 0.0409(11) Uani 1 1 d .
N6 N 1.05229(18) 0.17931(16) 0.0893(3) 0.0467(12) Uani 1 1 d .
C6 C 0.9450(2) 0.0553(2) 0.1642(3) 0.0370(13) Uani 1 1 d .
N7 N 0.7982(2) 0.1853(2) 0.1137(4) 0.0584(15) Uani 1 1 d .
C7 C 0.9015(2) 0.0335(2) 0.1945(4) 0.0473(15) Uani 1 1 d .
H7A H 0.8939 0.0014 0.1952 0.057 Uiso 1 1 calc R
C8 C 0.8712(2) 0.0712(2) 0.2238(4) 0.0428(14) Uani 1 1 d .
N8 N 0.8920(2) 0.22149(18) 0.1517(3) 0.0537(13) Uani 1 1 d .
C9 C 0.8210(2) 0.0720(3) 0.2690(4) 0.0513(17) Uani 1 1 d .
N9 N 0.8071(2) 0.2292(2) 0.3300(4) 0.0746(18) Uani 1 1 d .
N10 N 0.90247(19) 0.19520(17) 0.3720(3) 0.0501(13) Uani 1 1 d .
C10 C 0.7956(2) 0.0306(3) 0.2873(5) 0.071(2) Uani 1 1 d .
H10A H 0.8088 0.0013 0.2712 0.085 Uiso 1 1 calc R
N11 N 1.0222(3) 0.2936(2) 0.1466(4) 0.0698(17) Uani 1 1 d .
C11 C 0.7487(3) 0.0344(4) 0.3317(5) 0.090(3) Uani 1 1 d .
H11A H 0.7300 0.0074 0.3453 0.108 Uiso 1 1 calc R
N12 N 1.0626(2) 0.24632(18) 0.3416(3) 0.0562(14) Uani 1 1 d .
C12 C 0.7307(3) 0.0787(4) 0.3549(5) 0.088(3) Uani 1 1 d .
H12A H 0.6999 0.0823 0.3839 0.106 Uiso 1 1 calc R
C13 C 0.7596(3) 0.1166(3) 0.3337(4) 0.074(2) Uani 1 1 d .
H13A H 0.7478 0.1463 0.3502 0.089 Uiso 1 1 calc R
C24 C 0.9197(2) 0.1429(2) -0.0339(4) 0.0482(15) Uani 1 1 d .
H24A H 0.8983 0.1248 0.0015 0.058 Uiso 1 1 calc R
C25 C 0.9032(2) 0.1538(2) -0.1244(4) 0.0570(17) Uani 1 1 d .
H25A H 0.8721 0.1416 -0.1503 0.068 Uiso 1 1 calc R
C26 C 0.9328(3) 0.1826(2) -0.1753(4) 0.0607(18) Uani 1 1 d .
H26A H 0.9220 0.1904 -0.2358 0.073 Uiso 1 1 calc R
C27 C 0.9802(3) 0.2002(2) -0.1349(4) 0.0600(18) Uani 1 1 d .
H27A H 1.0004 0.2208 -0.1674 0.072 Uiso 1 1 calc R
C28 C 0.9960(2) 0.1860(2) -0.0447(4) 0.0493(16) Uani 1 1 d .
C29 C 1.0441(2) 0.1985(2) 0.0026(4) 0.0454(15) Uani 1 1 d .
C30 C 0.7528(3) 0.1648(3) 0.0958(5) 0.079(2) Uani 1 1 d .
H30A H 0.7376 0.1492 0.1437 0.095 Uiso 1 1 calc R
C31 C 0.7261(3) 0.1655(3) 0.0080(5) 0.077(2) Uani 1 1 d .
H31A H 0.6944 0.1501 -0.0019 0.093 Uiso 1 1 calc R
C32 C 0.7474(3) 0.1890(3) -0.0623(5) 0.080(2) Uani 1 1 d .
H32A H 0.7304 0.1905 -0.1208 0.096 Uiso 1 1 calc R
C33 C 0.7952(3) 0.2108(3) -0.0447(4) 0.068(2) Uani 1 1 d .
H33A H 0.8111 0.2266 -0.0915 0.082 Uiso 1 1 calc R
C34 C 0.8192(3) 0.2084(2) 0.0454(4) 0.0576(18) Uani 1 1 d .
C35 C 0.8681(3) 0.2321(2) 0.0698(4) 0.0536(17) Uani 1 1 d .
C36 C 0.8986(3) 0.2634(2) 0.0215(4) 0.063(2) Uani 1 1 d .
H36A H 0.8910 0.2759 -0.0372 0.075 Uiso 1 1 calc R
C37 C 0.7597(3) 0.2480(3) 0.3027(5) 0.085(3) Uani 1 1 d .
H37A H 0.7418 0.2361 0.2499 0.102 Uiso 1 1 calc R
C38 C 0.7379(4) 0.2836(4) 0.3511(6) 0.116(4) Uani 1 1 d .
H38A H 0.7063 0.2967 0.3299 0.139 Uiso 1 1 calc R
C39 C 0.7622(4) 0.2994(3) 0.4286(6) 0.105(3) Uani 1 1 d .
H39A H 0.7468 0.3231 0.4617 0.126 Uiso 1 1 calc R
C40 C 0.8109(3) 0.2813(3) 0.4627(5) 0.092(3) Uani 1 1 d .
H40A H 0.8283 0.2926 0.5165 0.111 Uiso 1 1 calc R
C41 C 0.8312(3) 0.2448(2) 0.4090(5) 0.070(2) Uani 1 1 d .
C42 C 0.8813(3) 0.2233(2) 0.4348(4) 0.0629(19) Uani 1 1 d .
C43 C 0.9145(3) 0.2267(2) 0.5151(4) 0.0594(18) Uani 1 1 d .
H43A H 0.9096 0.2441 0.5682 0.071 Uiso 1 1 calc R
C44 C 1.0659(4) 0.3168(3) 0.1488(6) 0.090(3) Uani 1 1 d .
H44A H 1.0890 0.3133 0.2003 0.108 Uiso 1 1 calc R
C45 C 1.0800(4) 0.3471(4) 0.0764(9) 0.124(4) Uani 1 1 d .
H45A H 1.1110 0.3638 0.0784 0.148 Uiso 1 1 calc R
C46 C 1.0577(3) 0.2719(2) 0.4210(4) 0.0568(18) Uani 1 1 d .
C47 C 1.0103(3) 0.2988(2) 0.4258(5) 0.069(2) Uani 1 1 d .
C48 C 1.0023(4) 0.3271(3) 0.5037(6) 0.100(3) Uani 1 1 d .
H48A H 1.0262 0.3299 0.5541 0.120 Uiso 1 1 calc R
C49 C 0.9566(6) 0.3495(4) 0.4974(8) 0.143(5) Uani 1 1 d .
H49A H 0.9488 0.3684 0.5471 0.171 Uiso 1 1 calc R
Cl1Y Cl 0.61790(10) 0.19086(10) 0.25197(15) 0.0975(7) Uani 1 1 d .
O1Y O 0.5711(2) 0.2108(2) 0.2787(5) 0.134(2) Uani 1 1 d .
O2Y O 0.6442(3) 0.1707(3) 0.3284(4) 0.156(3) Uani 1 1 d .
O3Y O 0.6479(3) 0.2284(4) 0.2140(5) 0.175(4) Uani 1 1 d .
O4Y O 0.6060(5) 0.1598(4) 0.1825(6) 0.256(6) Uani 1 1 d .
Cl1X Cl 0.14127(11) 0.10097(9) 0.87618(15) 0.0981(8) Uani 1 1 d .
O1X O 0.1554(4) 0.1380(4) 0.8261(6) 0.281(7) Uani 1 1 d .
O2X O 0.1603(2) 0.1130(4) 0.9635(4) 0.169(4) Uani 1 1 d .
O3X O 0.0858(2) 0.0949(2) 0.8720(4) 0.130(2) Uani 1 1 d .
O4X O 0.1628(4) 0.0597(4) 0.8642(11) 0.340(10) Uani 1 1 d .
N1N N 0.8197(3) 0.0705(3) -0.0279(6) 0.110(3) Uani 1 1 d .
C1N C 0.7900(3) 0.0518(3) 0.0036(6) 0.084(3) Uani 1 1 d .
C2N C 0.7494(4) 0.0276(4) 0.0484(7) 0.168(6) Uani 1 1 d .
H2N1 H 0.7444 0.0423 0.1068 0.252 Uiso 1 1 calc R
H2N2 H 0.7589 -0.0049 0.0583 0.252 Uiso 1 1 calc R
H2N3 H 0.7178 0.0292 0.0098 0.252 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'
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
O1 Mn1 N2 93.67(15) . .
O1 Mn1 N6 93.05(16) . .
N2 Mn1 N6 173.28(18) . .
O1 Mn1 N5 134.46(17) . .
N2 Mn1 N5 96.39(18) . .
N6 Mn1 N5 78.78(19) . .
O1 Mn1 N1 128.77(16) . .
N2 Mn1 N1 78.42(17) . .
N6 Mn1 N1 97.40(18) . .
N5 Mn1 N1 96.77(16) . .
O1 Mn1 Mn1 30.02(13) . 2_755
N2 Mn1 Mn1 74.68(12) . 2_755
N6 Mn1 Mn1 111.50(14) . 2_755
N5 Mn1 Mn1 157.56(13) . 2_755
N1 Mn1 Mn1 101.38(11) . 2_755
C1 N1 C5 118.6(5) . .
C1 N1 Mn1 127.4(4) . .
C5 N1 Mn1 113.9(3) . .
Mn1 O1 Mn1 120.0(3) . 2_755
Mn1 O1 Mn3 120.02(13) . .
Mn1 O1 Mn3 120.02(13) 2_755 .
N1 C1 C2 122.2(5) . .
N8 Mn2 N3 93.37(18) . .
N8 Mn2 N10 95.79(19) . .
N3 Mn2 N10 95.36(16) . .
N8 Mn2 N9 104.2(2) . .
N3 Mn2 N9 159.81(18) . .
N10 Mn2 N9 73.3(2) . .
N8 Mn2 N4 156.25(19) . .
N3 Mn2 N4 73.08(18) . .
N10 Mn2 N4 104.66(17) . .
N9 Mn2 N4 93.3(2) . .
N8 Mn2 N7 72.5(2) . .
N3 Mn2 N7 99.94(16) . .
N10 Mn2 N7 161.16(19) . .
N9 Mn2 N7 94.87(19) . .
N4 Mn2 N7 90.4(2) . .
N3 N2 C6 108.5(4) . .
N3 N2 Mn1 132.6(4) . .
C6 N2 Mn1 118.7(3) . .
C3 C2 C1 118.5(5) . .
O1 Mn3 N12 90.63(15) . .
O1 Mn3 N12 90.63(15) . 2_755
N12 Mn3 N12 178.7(3) . 2_755
O1 Mn3 N11 129.65(15) . 2_755
N12 Mn3 N11 76.9(2) . 2_755
N12 Mn3 N11 102.3(2) 2_755 2_755
O1 Mn3 N11 129.65(15) . .
N12 Mn3 N11 102.3(2) . .
N12 Mn3 N11 76.9(2) 2_755 .
N11 Mn3 N11 100.7(3) 2_755 .
C8 N3 N2 107.4(4) . .
C8 N3 Mn2 116.7(4) . .
N2 N3 Mn2 135.7(4) . .
C2 C3 C4 120.2(5) . .
C9 N4 C13 117.1(6) . .
C9 N4 Mn2 116.8(4) . .
C13 N4 Mn2 126.1(5) . .
C5 C4 C3 118.7(6) . .
N1 C5 C4 121.7(5) . .
N1 C5 C6 112.7(5) . .
C4 C5 C6 125.5(5) . .
C24 N5 C28 120.0(5) . .
C24 N5 Mn1 126.2(4) . .
C28 N5 Mn1 113.8(4) . .
N10 N6 C29 109.2(5) 2_755 .
N10 N6 Mn1 132.5(4) 2_755 .
C29 N6 Mn1 117.8(4) . .
N2 C6 C7 109.3(5) . .
N2 C6 C5 116.2(5) . .
C7 C6 C5 134.5(5) . .
C30 N7 C34 118.0(6) . .
C30 N7 Mn2 126.5(5) . .
C34 N7 Mn2 114.9(5) . .
C6 C7 C8 104.0(5) . .
N3 C8 C7 110.7(5) . .
N3 C8 C9 117.6(6) . .
C7 C8 C9 131.5(6) . .
C35 N8 N12 107.1(5) . 2_755
C35 N8 Mn2 118.5(5) . .
N12 N8 Mn2 134.1(4) 2_755 .
N4 C9 C10 123.8(6) . .
N4 C9 C8 115.4(6) . .
C10 C9 C8 120.8(7) . .
C41 N9 C37 118.4(6) . .
C41 N9 Mn2 116.4(4) . .
C37 N9 Mn2 125.0(5) . .
N6 N10 C42 107.2(5) 2_755 .
N6 N10 Mn2 135.8(4) 2_755 .
C42 N10 Mn2 116.0(4) . .
C9 C10 C11 117.3(7) . .
C44 N11 C47 118.1(7) . 2_755
C44 N11 Mn3 125.2(6) . .
C47 N11 Mn3 116.6(5) 2_755 .
C12 C11 C10 119.3(8) . .
N8 N12 C46 109.6(5) 2_755 .
N8 N12 Mn3 133.5(4) 2_755 .
C46 N12 Mn3 116.3(5) . .
C13 C12 C11 117.6(7) . .
N4 C13 C12 124.9(8) . .
N5 C24 C25 121.8(6) . .
C26 C25 C24 119.6(6) . .
C25 C26 C27 119.3(6) . .
C28 C27 C26 118.3(6) . .
N5 C28 C27 120.9(6) . .
N5 C28 C29 114.5(5) . .
C27 C28 C29 124.6(6) . .
C43 C29 N6 109.0(5) 2_755 .
C43 C29 C28 136.1(6) 2_755 .
N6 C29 C28 114.9(5) . .
N7 C30 C31 123.3(7) . .
C32 C31 C30 118.9(8) . .
C31 C32 C33 118.5(7) . .
C32 C33 C34 118.9(7) . .
N7 C34 C33 122.4(7) . .
N7 C34 C35 115.7(6) . .
C33 C34 C35 121.8(7) . .
N8 C35 C36 110.0(6) . .
N8 C35 C34 117.3(6) . .
C36 C35 C34 132.6(6) . .
C46 C36 C35 105.9(6) 2_755 .
N9 C37 C38 121.8(8) . .
C39 C38 C37 119.4(8) . .
C38 C39 C40 122.3(7) . .
C41 C40 C39 115.1(8) . .
N9 C41 C40 122.8(7) . .
N9 C41 C42 115.9(6) . .
C40 C41 C42 121.2(7) . .
N10 C42 C43 110.1(6) . .
N10 C42 C41 117.7(6) . .
C43 C42 C41 132.1(6) . .
C29 C43 C42 104.4(5) 2_755 .
N11 C44 C45 123.2(9) . .
C49 C45 C44 114.0(9) 2_755 .
N12 C46 C36 107.4(6) . 2_755
N12 C46 C47 116.2(6) . .
C36 C46 C47 136.4(6) 2_755 .
N11 C47 C48 125.9(8) 2_755 .
N11 C47 C46 113.7(6) 2_755 .
C48 C47 C46 120.4(8) . .
C49 C48 C47 112.9(10) . .
C48 C49 C45 125.9(10) . 2_755
O4Y Cl1Y O2Y 113.7(6) . .
O4Y Cl1Y O1Y 107.7(7) . .
O2Y Cl1Y O1Y 109.3(4) . .
O4Y Cl1Y O3Y 107.2(6) . .
O2Y Cl1Y O3Y 111.1(5) . .
O1Y Cl1Y O3Y 107.6(5) . .
O4X Cl1X O1X 119.5(9) . .
O4X Cl1X O2X 102.3(8) . .
O1X Cl1X O2X 102.3(5) . .
O4X Cl1X O3X 108.6(5) . .
O1X Cl1X O3X 112.1(5) . .
O2X Cl1X O3X 111.4(4) . .
N1N C1N C2N 178.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.870(3) .
Mn1 N2 1.932(4) .
Mn1 N6 1.942(4) .
Mn1 N5 2.090(4) .
Mn1 N1 2.131(4) .
Mn1 Mn1 3.2384(16) 2_755
N1 C1 1.338(6) .
N1 C5 1.360(6) .
O1 Mn1 1.870(3) 2_755
O1 Mn3 1.962(5) .
C1 C2 1.399(8) .
Mn2 N8 2.179(5) .
Mn2 N3 2.224(5) .
Mn2 N10 2.229(5) .
Mn2 N9 2.259(5) .
Mn2 N4 2.268(6) .
Mn2 N7 2.307(5) .
N2 N3 1.359(5) .
N2 C6 1.364(6) .
C2 C3 1.362(7) .
Mn3 N12 2.024(5) .
Mn3 N12 2.024(5) 2_755
Mn3 N11 2.127(6) 2_755
Mn3 N11 2.127(6) .
N3 C8 1.332(7) .
C3 C4 1.387(7) .
N4 C9 1.325(8) .
N4 C13 1.344(7) .
C4 C5 1.380(7) .
C5 C6 1.446(7) .
N5 C24 1.342(7) .
N5 C28 1.350(7) .
N6 N10 1.341(6) 2_755
N6 C29 1.371(7) .
C6 C7 1.378(7) .
N7 C30 1.321(9) .
N7 C34 1.329(8) .
C7 C8 1.404(7) .
C8 C9 1.489(8) .
N8 C35 1.335(7) .
N8 N12 1.366(7) 2_755
C9 C10 1.377(9) .
N9 C41 1.342(8) .
N9 C37 1.369(8) .
N10 N6 1.341(6) 2_755
N10 C42 1.351(7) .
C10 C11 1.413(9) .
N11 C44 1.305(9) .
N11 C47 1.310(8) 2_755
C11 C12 1.385(11) .
N12 N8 1.366(7) 2_755
N12 C46 1.372(7) .
C12 C13 1.352(10) .
C24 C25 1.386(7) .
C25 C26 1.365(8) .
C26 C27 1.413(9) .
C27 C28 1.402(8) .
C28 C29 1.426(8) .
C29 C43 1.370(8) 2_755
C30 C31 1.407(9) .
C31 C32 1.364(9) .
C32 C33 1.387(10) .
C33 C34 1.409(8) .
C34 C35 1.454(9) .
C35 C36 1.403(9) .
C36 C46 1.380(9) 2_755
C37 C38 1.371(10) .
C38 C39 1.327(11) .
C39 C40 1.417(10) .
C40 C41 1.412(9) .
C41 C42 1.458(9) .
C42 C43 1.403(8) .
C43 C29 1.370(8) 2_755
C44 C45 1.419(12) .
C45 C49 1.383(14) 2_755
C46 C36 1.380(9) 2_755
C46 C47 1.448(10) .
C47 N11 1.310(8) 2_755
C47 C48 1.408(10) .
C48 C49 1.336(14) .
C49 C45 1.383(14) 2_755
Cl1Y O4Y 1.356(9) .
Cl1Y O2Y 1.384(6) .
Cl1Y O1Y 1.410(6) .
Cl1Y O3Y 1.443(8) .
Cl1X O4X 1.310(12) .
Cl1X O1X 1.339(6) .
Cl1X O2X 1.369(7) .
Cl1X O3X 1.442(6) .
N1N C1N 1.057(9) .
C1N C2N 1.443(11) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Mn1 N1 C1 -94.9(4) . .
N2 Mn1 N1 C1 179.8(4) . .
N6 Mn1 N1 C1 5.1(4) . .
N5 Mn1 N1 C1 84.6(4) . .
Mn1 Mn1 N1 C1 -108.7(4) 2_755 .
O1 Mn1 N1 C5 84.0(3) . .
N2 Mn1 N1 C5 -1.3(3) . .
N6 Mn1 N1 C5 -176.0(3) . .
N5 Mn1 N1 C5 -96.5(3) . .
Mn1 Mn1 N1 C5 70.2(3) 2_755 .
N2 Mn1 O1 Mn1 50.21(12) . 2_755
N6 Mn1 O1 Mn1 -129.89(15) . 2_755
N5 Mn1 O1 Mn1 152.9(2) . 2_755
N1 Mn1 O1 Mn1 -27.88(16) . 2_755
N2 Mn1 O1 Mn3 -129.79(12) . .
N6 Mn1 O1 Mn3 50.11(15) . .
N5 Mn1 O1 Mn3 -27.1(2) . .
N1 Mn1 O1 Mn3 152.12(16) . .
Mn1 Mn1 O1 Mn3 180.000(5) 2_755 .
C5 N1 C1 C2 -3.4(7) . .
Mn1 N1 C1 C2 175.5(4) . .
O1 Mn1 N2 N3 46.6(4) . .
N6 Mn1 N2 N3 -132.6(16) . .
N5 Mn1 N2 N3 -88.9(4) . .
N1 Mn1 N2 N3 175.4(4) . .
Mn1 Mn1 N2 N3 70.1(4) 2_755 .
O1 Mn1 N2 C6 -128.4(4) . .
N6 Mn1 N2 C6 52.5(18) . .
N5 Mn1 N2 C6 96.1(4) . .
N1 Mn1 N2 C6 0.5(3) . .
Mn1 Mn1 N2 C6 -104.9(4) 2_755 .
N1 C1 C2 C3 1.5(8) . .
Mn1 O1 Mn3 N12 -130.50(15) . .
Mn1 O1 Mn3 N12 49.50(15) 2_755 .
Mn1 O1 Mn3 N12 49.50(15) . 2_755
Mn1 O1 Mn3 N12 -130.50(15) 2_755 2_755
Mn1 O1 Mn3 N11 156.1(2) . 2_755
Mn1 O1 Mn3 N11 -23.9(2) 2_755 2_755
Mn1 O1 Mn3 N11 -23.9(2) . .
Mn1 O1 Mn3 N11 156.1(2) 2_755 .
C6 N2 N3 C8 -2.4(5) . .
Mn1 N2 N3 C8 -177.7(4) . .
C6 N2 N3 Mn2 -176.6(4) . .
Mn1 N2 N3 Mn2 8.1(7) . .
N8 Mn2 N3 C8 -154.0(4) . .
N10 Mn2 N3 C8 109.9(4) . .
N9 Mn2 N3 C8 55.4(8) . .
N4 Mn2 N3 C8 6.2(4) . .
N7 Mn2 N3 C8 -81.2(4) . .
N8 Mn2 N3 N2 19.8(4) . .
N10 Mn2 N3 N2 -76.4(4) . .
N9 Mn2 N3 N2 -130.9(6) . .
N4 Mn2 N3 N2 179.9(5) . .
N7 Mn2 N3 N2 92.6(4) . .
C1 C2 C3 C4 -0.1(8) . .
N8 Mn2 N4 C9 52.2(7) . .
N3 Mn2 N4 C9 -5.2(4) . .
N10 Mn2 N4 C9 -96.4(4) . .
N9 Mn2 N4 C9 -170.0(4) . .
N7 Mn2 N4 C9 95.1(4) . .
N8 Mn2 N4 C13 -125.8(6) . .
N3 Mn2 N4 C13 176.9(5) . .
N10 Mn2 N4 C13 85.6(5) . .
N9 Mn2 N4 C13 12.0(5) . .
N7 Mn2 N4 C13 -82.8(5) . .
C2 C3 C4 C5 0.7(8) . .
C1 N1 C5 C4 4.0(7) . .
Mn1 N1 C5 C4 -175.1(4) . .
C1 N1 C5 C6 -179.2(4) . .
Mn1 N1 C5 C6 1.8(5) . .
C3 C4 C5 N1 -2.6(7) . .
C3 C4 C5 C6 -179.1(5) . .
O1 Mn1 N5 C24 -99.2(4) . .
N2 Mn1 N5 C24 2.3(5) . .
N6 Mn1 N5 C24 177.6(5) . .
N1 Mn1 N5 C24 81.3(4) . .
Mn1 Mn1 N5 C24 -62.5(6) 2_755 .
O1 Mn1 N5 C28 79.1(4) . .
N2 Mn1 N5 C28 -179.4(4) . .
N6 Mn1 N5 C28 -4.1(4) . .
N1 Mn1 N5 C28 -100.3(4) . .
Mn1 Mn1 N5 C28 115.8(4) 2_755 .
O1 Mn1 N6 N10 40.5(5) . 2_755
N2 Mn1 N6 N10 -140.3(15) . 2_755
N5 Mn1 N6 N10 175.3(5) . 2_755
N1 Mn1 N6 N10 -89.2(5) . 2_755
Mn1 Mn1 N6 N10 16.1(5) 2_755 2_755
O1 Mn1 N6 C29 -130.0(4) . .
N2 Mn1 N6 C29 49.1(19) . .
N5 Mn1 N6 C29 4.7(4) . .
N1 Mn1 N6 C29 100.2(4) . .
Mn1 Mn1 N6 C29 -154.4(4) 2_755 .
N3 N2 C6 C7 2.6(5) . .
Mn1 N2 C6 C7 178.6(3) . .
N3 N2 C6 C5 -175.7(4) . .
Mn1 N2 C6 C5 0.4(6) . .
N1 C5 C6 N2 -1.5(6) . .
C4 C5 C6 N2 175.2(5) . .
N1 C5 C6 C7 -179.2(5) . .
C4 C5 C6 C7 -2.5(9) . .
N8 Mn2 N7 C30 176.5(6) . .
N3 Mn2 N7 C30 86.0(6) . .
N10 Mn2 N7 C30 -130.1(7) . .
N9 Mn2 N7 C30 -80.2(6) . .
N4 Mn2 N7 C30 13.2(6) . .
N8 Mn2 N7 C34 5.1(4) . .
N3 Mn2 N7 C34 -85.3(4) . .
N10 Mn2 N7 C34 58.5(8) . .
N9 Mn2 N7 C34 108.5(5) . .
N4 Mn2 N7 C34 -158.2(4) . .
N2 C6 C7 C8 -1.7(6) . .
C5 C6 C7 C8 176.2(5) . .
N2 N3 C8 C7 1.4(6) . .
Mn2 N3 C8 C7 176.8(3) . .
N2 N3 C8 C9 178.0(4) . .
Mn2 N3 C8 C9 -6.6(6) . .
C6 C7 C8 N3 0.1(6) . .
C6 C7 C8 C9 -175.8(5) . .
N3 Mn2 N8 C35 100.8(4) . .
N10 Mn2 N8 C35 -163.4(4) . .
N9 Mn2 N8 C35 -89.2(4) . .
N4 Mn2 N8 C35 47.0(7) . .
N7 Mn2 N8 C35 1.4(4) . .
N3 Mn2 N8 N12 -86.5(5) . 2_755
N10 Mn2 N8 N12 9.3(5) . 2_755
N9 Mn2 N8 N12 83.5(5) . 2_755
N4 Mn2 N8 N12 -140.3(5) . 2_755
N7 Mn2 N8 N12 174.2(5) . 2_755
C13 N4 C9 C10 0.8(9) . .
Mn2 N4 C9 C10 -177.4(5) . .
C13 N4 C9 C8 -178.2(5) . .
Mn2 N4 C9 C8 3.6(6) . .
N3 C8 C9 N4 1.9(7) . .
C7 C8 C9 N4 177.7(5) . .
N3 C8 C9 C10 -177.1(5) . .
C7 C8 C9 C10 -1.4(9) . .
N8 Mn2 N9 C41 -91.8(5) . .
N3 Mn2 N9 C41 57.9(9) . .
N10 Mn2 N9 C41 0.1(5) . .
N4 Mn2 N9 C41 104.4(5) . .
N7 Mn2 N9 C41 -165.0(5) . .
N8 Mn2 N9 C37 83.7(6) . .
N3 Mn2 N9 C37 -126.6(6) . .
N10 Mn2 N9 C37 175.6(6) . .
N4 Mn2 N9 C37 -80.1(6) . .
N7 Mn2 N9 C37 10.6(6) . .
N8 Mn2 N10 N6 -85.2(5) . 2_755
N3 Mn2 N10 N6 8.7(5) . 2_755
N9 Mn2 N10 N6 171.7(6) . 2_755
N4 Mn2 N10 N6 82.6(5) . 2_755
N7 Mn2 N10 N6 -135.6(6) . 2_755
N8 Mn2 N10 C42 108.0(4) . .
N3 Mn2 N10 C42 -158.1(4) . .
N9 Mn2 N10 C42 4.9(4) . .
N4 Mn2 N10 C42 -84.2(4) . .
N7 Mn2 N10 C42 57.7(8) . .
N4 C9 C10 C11 0.0(9) . .
C8 C9 C10 C11 179.0(5) . .
O1 Mn3 N11 C44 -102.4(6) . .
N12 Mn3 N11 C44 -1.1(6) . .
N12 Mn3 N11 C44 177.9(6) 2_755 .
N11 Mn3 N11 C44 77.6(6) 2_755 .
O1 Mn3 N11 C47 75.5(6) . 2_755
N12 Mn3 N11 C47 176.8(5) . 2_755
N12 Mn3 N11 C47 -4.1(5) 2_755 2_755
N11 Mn3 N11 C47 -104.5(6) 2_755 2_755
C9 C10 C11 C12 -0.3(10) . .
O1 Mn3 N12 N8 44.1(5) . 2_755
N12 Mn3 N12 N8 -135.9(5) 2_755 2_755
N11 Mn3 N12 N8 174.8(5) 2_755 2_755
N11 Mn3 N12 N8 -86.9(5) . 2_755
O1 Mn3 N12 C46 -125.7(4) . .
N12 Mn3 N12 C46 54.3(4) 2_755 .
N11 Mn3 N12 C46 5.0(4) 2_755 .
N11 Mn3 N12 C46 103.3(4) . .
C10 C11 C12 C13 -0.2(11) . .
C9 N4 C13 C12 -1.4(10) . .
Mn2 N4 C13 C12 176.5(6) . .
C11 C12 C13 N4 1.1(12) . .
C28 N5 C24 C25 3.2(8) . .
Mn1 N5 C24 C25 -178.6(4) . .
N5 C24 C25 C26 -3.7(9) . .
C24 C25 C26 C27 0.8(9) . .
C25 C26 C27 C28 2.4(9) . .
C24 N5 C28 C27 0.2(8) . .
Mn1 N5 C28 C27 -178.3(4) . .
C24 N5 C28 C29 -178.7(5) . .
Mn1 N5 C28 C29 2.8(6) . .
C26 C27 C28 N5 -2.9(9) . .
C26 C27 C28 C29 175.9(6) . .
N10 N6 C29 C43 0.9(7) 2_755 2_755
Mn1 N6 C29 C43 173.5(4) . 2_755
N10 N6 C29 C28 -177.3(5) 2_755 .
Mn1 N6 C29 C28 -4.7(7) . .
N5 C28 C29 C43 -176.6(6) . 2_755
C27 C28 C29 C43 4.5(11) . 2_755
N5 C28 C29 N6 1.0(7) . .
C27 C28 C29 N6 -177.9(5) . .
C34 N7 C30 C31 1.3(10) . .
Mn2 N7 C30 C31 -169.9(5) . .
N7 C30 C31 C32 -1.1(11) . .
C30 C31 C32 C33 1.1(11) . .
C31 C32 C33 C34 -1.2(10) . .
C30 N7 C34 C33 -1.4(9) . .
Mn2 N7 C34 C33 170.8(4) . .
C30 N7 C34 C35 177.4(6) . .
Mn2 N7 C34 C35 -10.4(7) . .
C32 C33 C34 N7 1.4(9) . .
C32 C33 C34 C35 -177.4(6) . .
N12 N8 C35 C36 1.2(6) 2_755 .
Mn2 N8 C35 C36 175.7(4) . .
N12 N8 C35 C34 178.0(5) 2_755 .
Mn2 N8 C35 C34 -7.4(7) . .
N7 C34 C35 N8 12.0(8) . .
C33 C34 C35 N8 -169.2(5) . .
N7 C34 C35 C36 -172.0(6) . .
C33 C34 C35 C36 6.8(10) . .
N8 C35 C36 C46 -0.8(7) . 2_755
C34 C35 C36 C46 -177.0(6) . 2_755
C41 N9 C37 C38 3.6(11) . .
Mn2 N9 C37 C38 -171.8(6) . .
N9 C37 C38 C39 -2.7(14) . .
C37 C38 C39 C40 1.4(15) . .
C38 C39 C40 C41 -1.0(13) . .
C37 N9 C41 C40 -3.3(11) . .
Mn2 N9 C41 C40 172.5(6) . .
C37 N9 C41 C42 179.5(6) . .
Mn2 N9 C41 C42 -4.6(8) . .
C39 C40 C41 N9 2.0(11) . .
C39 C40 C41 C42 179.0(7) . .
N6 N10 C42 C43 1.7(7) 2_755 .
Mn2 N10 C42 C43 172.1(4) . .
N6 N10 C42 C41 -179.5(5) 2_755 .
Mn2 N10 C42 C41 -9.1(7) . .
N9 C41 C42 N10 9.2(9) . .
C40 C41 C42 N10 -168.0(6) . .
N9 C41 C42 C43 -172.3(7) . .
C40 C41 C42 C43 10.5(12) . .
N10 C42 C43 C29 -1.1(7) . 2_755
C41 C42 C43 C29 -179.7(7) . 2_755
C47 N11 C44 C45 -0.4(11) 2_755 .
Mn3 N11 C44 C45 177.4(6) . .
N11 C44 C45 C49 -0.6(14) . 2_755
N8 N12 C46 C36 0.7(6) 2_755 2_755
Mn3 N12 C46 C36 172.8(4) . 2_755
N8 N12 C46 C47 -177.6(5) 2_755 .
Mn3 N12 C46 C47 -5.5(7) . .
N12 C46 C47 N11 1.8(8) . 2_755
C36 C46 C47 N11 -175.8(7) 2_755 2_755
N12 C46 C47 C48 -178.5(6) . .
C36 C46 C47 C48 3.8(12) 2_755 .
N11 C47 C48 C49 -0.3(13) 2_755 .
C46 C47 C48 C49 -179.9(8) . .
C47 C48 C49 C45 -0.9(17) . 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 -0.005 1328.8 124.4
2 1.000 0.500 -0.001 1328.8 124.4
3 0.500 0.396 0.250 9.0 1.6
4 0.000 0.896 0.250 9.0 1.6
5 0.000 0.104 0.750 9.0 1.5
6 0.500 0.604 0.750 9.0 1.5
