#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309740.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_4309740
loop_
_publ_author_name
'Yuji Mikata'
'Motoko Wakamatsu'
'Haruka So'
'Yuriko Abe'
'Masahiro Mikuriya'
'Kôichi Fukui'
'Shigenobu Yano'
_publ_section_title
;
N,N,N',N'-Tetrakis(2-quinolylmethyl)-2-hydroxy-1,3-propanediamine
(Htqhpn) as a Supporting Ligand for a Low-Valent (μ-O)2 Tetranuclear
Manganese Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7268
_journal_page_last               7270
_journal_paper_doi               10.1021/ic050582r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C110 H134 Cl4 N20 Mn4 O30 '
_chemical_formula_sum            'C110 H134 Cl4 Mn4 N20 O30'
_chemical_formula_weight         2577.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.376(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9507(11)
_cell_length_b                   26.6917(13)
_cell_length_c                   16.8354(11)
_cell_measurement_reflns_used    14165
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5911.1(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46330
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type
;
psi scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2684.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     824
_refine_ls_number_reflns         10929
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0003Fo² + 3.0000sigma²(Fo) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                8091
_reflns_number_total             13750
_reflns_threshold_expression     F²>2.0sigma(F²)
_cod_data_source_file            ic050582rsi20050824_094632_1.cif
_cod_data_source_block           '__Q4C3OHMn4-DMF'
_cod_original_formula_sum        'C110 H134 Cl4 N20 Mn4 O30 '
_cod_database_code               4309740
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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 -0.59314(4) -0.01216(2) -0.56931(3) 0.0223(1) Uani 1.00 1 d . . .
Mn2 Mn -0.66548(4) 0.05255(2) -0.79186(3) 0.0241(2) Uani 1.00 1 d . . .
Cl1 Cl -1.00717(9) 0.14999(5) -1.39061(7) 0.0445(3) Uani 1.00 1 d . . .
Cl2 Cl -1.24561(10) 0.30775(5) -1.37135(9) 0.0581(4) Uani 1.00 1 d . . .
O1 O -0.6792(2) 0.00364(9) -0.6966(2) 0.0248(7) Uani 1.00 1 d . . .
O2 O -0.4848(2) 0.02894(9) -0.5510(2) 0.0232(6) Uani 1.00 1 d . . .
O3 O -0.5250(2) 0.08130(10) -0.6906(2) 0.0294(7) Uani 1.00 1 d . . .
O4 O -0.7580(2) 0.10845(12) -0.7693(2) 0.0456(9) Uani 1.00 1 d . . .
O5 O -1.2193(5) 0.2763(2) -1.2992(3) 0.164(2) Uani 1.00 1 d . . .
O6 O -1.1683(3) 0.3209(2) -1.3932(3) 0.110(2) Uani 1.00 1 d . . .
O7 O -1.3316(3) 0.2896(2) -1.4496(3) 0.093(2) Uani 1.00 1 d . . .
O8 O -1.2779(4) 0.3544(2) -1.3465(3) 0.101(2) Uani 1.00 1 d . . .
O9 O -1.0423(3) 0.1094(2) -1.4505(3) 0.112(2) Uani 1.00 1 d . . .
O10 O -1.0470(5) 0.1459(3) -1.3341(4) 0.178(3) Uani 1.00 1 d . . .
O11 O -1.0281(6) 0.1913(2) -1.4365(5) 0.258(3) Uani 1.00 1 d . . .
O12 O -0.8992(3) 0.1486(2) -1.3376(3) 0.087(1) Uani 1.00 1 d . . .
O13 O -0.4917(3) -0.68157(12) -0.1513(2) 0.0557(11) Uani 1.00 1 d . . .
O14 O -0.9260(3) -0.0267(2) -0.1534(2) 0.0719(13) Uani 1.00 1 d . . .
O15 O -1.1381(3) 0.1315(1) -1.1584(3) 0.087(2) Uani 1.00 1 d . . .
N1 N -0.7151(2) -0.05785(12) -0.5820(2) 0.0293(9) Uani 1.00 1 d . . .
N2 N -0.8102(2) 0.01038(12) -0.8839(2) 0.0305(9) Uani 1.00 1 d . . .
N3 N -0.7019(2) 0.04069(12) -0.5347(2) 0.0277(9) Uani 1.00 1 d . . .
N4 N -0.5685(2) -0.09084(12) -0.6239(2) 0.0307(9) Uani 1.00 1 d . . .
N5 N -0.7348(2) 0.09625(12) -0.9302(2) 0.0316(9) Uani 1.00 1 d . . .
N6 N -0.6163(2) -0.00210(12) -0.8714(2) 0.0310(9) Uani 1.00 1 d . . .
N7 N -0.8314(3) 0.1830(2) -0.7733(3) 0.0554(13) Uani 1.00 1 d . . .
N8 N -0.3355(3) -0.7084(2) -0.1285(3) 0.0473(12) Uani 1.00 1 d . . .
N9 N -1.0394(3) 0.1994(2) -1.1053(3) 0.0551(12) Uani 1.00 1 d . . .
N10 N -0.9114(3) -0.0409(2) -0.2799(3) 0.061(1) Uani 1.00 1 d . . .
C1 C -0.8004(3) -0.0472(2) -0.6751(3) 0.0341(11) Uani 1.00 1 d . . .
C2 C -0.7614(3) -0.0311(2) -0.7388(3) 0.0349(11) Uani 1.00 1 d . . .
C3 C -0.8481(3) -0.0062(2) -0.8214(2) 0.0329(11) Uani 1.00 1 d . . .
C4 C -0.7461(3) -0.0430(2) -0.5141(3) 0.0361(12) Uani 1.00 1 d . . .
C5 C -0.7592(3) 0.0126(2) -0.5124(2) 0.0323(11) Uani 1.00 1 d . . .
C6 C -0.8288(3) 0.0323(2) -0.4869(3) 0.0433(13) Uani 1.00 1 d . . .
C7 C -0.8369(3) 0.0826(2) -0.4825(3) 0.047(1) Uani 1.00 1 d . . .
C8 C -0.7798(4) 0.1674(2) -0.5007(3) 0.047(1) Uani 1.00 1 d . . .
C9 C -0.7199(4) 0.1958(2) -0.5220(3) 0.046(1) Uani 1.00 1 d . . .
C10 C -0.6533(3) 0.1739(2) -0.5491(3) 0.0371(12) Uani 1.00 1 d . . .
C11 C -0.6485(3) 0.1225(2) -0.5543(2) 0.0287(10) Uani 1.00 1 d . . .
C12 C -0.7101(3) 0.0921(2) -0.5323(2) 0.0296(11) Uani 1.00 1 d . . .
C13 C -0.7774(3) 0.1146(2) -0.5056(3) 0.0385(12) Uani 1.00 1 d . . .
C14 C -0.6853(3) -0.1115(2) -0.5693(3) 0.0396(12) Uani 1.00 1 d . . .
C15 C -0.6232(3) -0.1260(2) -0.6136(3) 0.0349(11) Uani 1.00 1 d . . .
C16 C -0.6225(4) -0.1765(2) -0.6399(3) 0.049(1) Uani 1.00 1 d . . .
C17 C -0.5617(4) -0.1891(2) -0.6752(3) 0.060(2) Uani 1.00 1 d . . .
C18 C -0.4343(4) -0.1639(2) -0.7228(3) 0.063(2) Uani 1.00 1 d . . .
C19 C -0.3774(4) -0.1274(2) -0.7319(3) 0.059(2) Uani 1.00 1 d . . .
C20 C -0.3857(4) -0.0777(2) -0.7085(3) 0.048(1) Uani 1.00 1 d . . .
C21 C -0.4500(3) -0.0658(2) -0.6749(2) 0.0328(11) Uani 1.00 1 d . . .
C22 C -0.5081(3) -0.1031(2) -0.6624(2) 0.0346(11) Uani 1.00 1 d . . .
C23 C -0.5016(4) -0.1532(2) -0.6877(3) 0.0465(13) Uani 1.00 1 d . . .
C24 C -0.8803(3) 0.0465(2) -0.9515(3) 0.0421(12) Uani 1.00 1 d . . .
C25 C -0.8264(3) 0.0796(2) -0.9876(3) 0.0349(11) Uani 1.00 1 d . . .
C26 C -0.8760(3) 0.0937(2) -1.0801(3) 0.0420(12) Uani 1.00 1 d . . .
C27 C -0.8289(4) 0.1255(2) -1.1107(3) 0.0448(13) Uani 1.00 1 d . . .
C28 C -0.6752(4) 0.1757(2) -1.0785(3) 0.049(2) Uani 1.00 1 d . . .
C29 C -0.5799(4) 0.1913(2) -1.0182(4) 0.051(2) Uani 1.00 1 d . . .
C30 C -0.5374(4) 0.1772(2) -0.9277(3) 0.047(1) Uani 1.00 1 d . . .
C31 C -0.5897(3) 0.1471(2) -0.8988(3) 0.0382(12) Uani 1.00 1 d . . .
C32 C -0.6864(3) 0.1285(2) -0.9600(3) 0.0314(11) Uani 1.00 1 d . . .
C33 C -0.7316(3) 0.1444(2) -1.0519(3) 0.0357(12) Uani 1.00 1 d . . .
C34 C -0.7912(3) -0.0329(2) -0.9284(3) 0.0411(12) Uani 1.00 1 d . . .
C35 C -0.6855(3) -0.0367(2) -0.9168(3) 0.0346(11) Uani 1.00 1 d . . .
C36 C -0.6665(4) -0.0778(2) -0.9589(3) 0.0435(13) Uani 1.00 1 d . . .
C37 C -0.5763(4) -0.0818(2) -0.9584(3) 0.047(1) Uani 1.00 1 d . . .
C38 C -0.4091(4) -0.0446(2) -0.9174(3) 0.045(1) Uani 1.00 1 d . . .
C39 C -0.3398(4) -0.0073(2) -0.8771(3) 0.047(1) Uani 1.00 1 d . . .
C40 C -0.3612(3) 0.0323(2) -0.8330(3) 0.0447(13) Uani 1.00 1 d . . .
C41 C -0.4517(3) 0.0332(2) -0.8296(3) 0.0359(12) Uani 1.00 1 d . . .
C42 C -0.5241(3) -0.0049(2) -0.8724(2) 0.0306(11) Uani 1.00 1 d . . .
C43 C -0.5023(3) -0.0440(2) -0.9165(3) 0.0354(11) Uani 1.00 1 d . . .
C44 C -0.7621(4) 0.1525(2) -0.7722(3) 0.061(2) Uani 1.00 1 d . . .
C45 C -0.9160(5) 0.1604(3) -0.7647(5) 0.119(3) Uani 1.00 1 d . . .
C46 C -0.8271(8) 0.2349(2) -0.7748(5) 0.171(3) Uani 1.00 1 d . . .
C47 C -0.4239(4) -0.7136(2) -0.1292(3) 0.049(2) Uani 1.00 1 d . . .
C48 C -0.2622(4) -0.7488(2) -0.1011(4) 0.078(2) Uani 1.00 1 d . . .
C49 C -0.3064(4) -0.6609(2) -0.1525(4) 0.068(2) Uani 1.00 1 d . . .
C50 C -1.1014(4) 0.1697(2) -1.1696(3) 0.051(2) Uani 1.00 1 d . . .
C51 C -1.0058(6) 0.1881(3) -1.0122(4) 0.119(3) Uani 1.00 1 d . . .
C52 C -1.0001(5) 0.2430(3) -1.1247(6) 0.117(3) Uani 1.00 1 d . . .
C53 C -0.9126(4) -0.0557(2) -0.2034(4) 0.064(2) Uani 1.00 1 d . . .
C54 C -0.8929(5) -0.0763(3) -0.3352(4) 0.107(3) Uani 1.00 1 d . . .
C55 C -0.9250(5) 0.0110(3) -0.3065(4) 0.085(2) Uani 1.00 1 d . . .
H1 H -0.8413(3) -0.0206(2) -0.6711(3) 0.038(2) Uiso 1.00 1 c . . .
H2 H -0.8408(3) -0.0762(2) -0.6977(3) 0.038(2) Uiso 1.00 1 c . . .
H3 H -0.7391(3) -0.0595(2) -0.7574(3) 0.037(2) Uiso 1.00 1 c . . .
H4 H -0.9026(3) -0.0291(2) -0.8512(2) 0.036(2) Uiso 1.00 1 c . . .
H5 H -0.8720(3) 0.0222(2) -0.8020(2) 0.036(2) Uiso 1.00 1 c . . .
H6 H -0.6957(3) -0.0536(2) -0.4560(3) 0.043(2) Uiso 1.00 1 c . . .
H7 H -0.8090(3) -0.0587(2) -0.5280(3) 0.043(2) Uiso 1.00 1 c . . .
H8 H -0.8690(3) 0.0103(2) -0.4730(3) 0.054(2) Uiso 1.00 1 c . . .
H9 H -0.8830(3) 0.0964(2) -0.4647(3) 0.060(2) Uiso 1.00 1 c . . .
H10 H -0.8243(4) 0.1830(2) -0.4827(3) 0.058(2) Uiso 1.00 1 c . . .
H11 H -0.7228(4) 0.2314(2) -0.5186(3) 0.055(2) Uiso 1.00 1 c . . .
H12 H -0.6112(3) 0.1944(2) -0.5634(3) 0.044(2) Uiso 1.00 1 c . . .
H13 H -0.6039(3) 0.1078(2) -0.5729(2) 0.033(2) Uiso 1.00 1 c . . .
H14 H -0.7450(3) -0.1312(2) -0.5935(3) 0.043(2) Uiso 1.00 1 c . . .
H15 H -0.6464(3) -0.1177(2) -0.5061(3) 0.043(2) Uiso 1.00 1 c . . .
H16 H -0.6646(4) -0.2008(2) -0.6335(3) 0.051(2) Uiso 1.00 1 c . . .
H17 H -0.5578(4) -0.2228(2) -0.6913(3) 0.064(2) Uiso 1.00 1 c . . .
H18 H -0.4299(4) -0.1974(2) -0.7405(3) 0.074(2) Uiso 1.00 1 c . . .
H19 H -0.3320(4) -0.1354(2) -0.7542(3) 0.074(2) Uiso 1.00 1 c . . .
H20 H -0.3463(4) -0.0522(2) -0.7159(3) 0.056(2) Uiso 1.00 1 c . . .
H21 H -0.4557(3) -0.0323(2) -0.6597(2) 0.038(2) Uiso 1.00 1 c . . .
H22 H -0.9096(3) 0.0669(2) -0.9236(3) 0.043(2) Uiso 1.00 1 c . . .
H23 H -0.9330(3) 0.0284(2) -1.0000(3) 0.043(2) Uiso 1.00 1 c . . .
H24 H -0.9420(3) 0.0812(2) -1.1195(3) 0.045(2) Uiso 1.00 1 c . . .
H25 H -0.8608(4) 0.1349(2) -1.1723(3) 0.052(2) Uiso 1.00 1 c . . .
H26 H -0.7039(4) 0.1863(2) -1.1391(3) 0.066(2) Uiso 1.00 1 c . . .
H27 H -0.5420(4) 0.2116(2) -1.0375(4) 0.069(2) Uiso 1.00 1 c . . .
H28 H -0.4714(4) 0.1888(2) -0.8852(3) 0.060(2) Uiso 1.00 1 c . . .
H29 H -0.5611(3) 0.1385(2) -0.8370(3) 0.047(2) Uiso 1.00 1 c . . .
H30 H -0.8370(3) -0.0311(2) -0.9911(3) 0.047(2) Uiso 1.00 1 c . . .
H31 H -0.8045(3) -0.0627(2) -0.9044(3) 0.047(2) Uiso 1.00 1 c . . .
H32 H -0.7169(4) -0.1029(2) -0.9869(3) 0.050(2) Uiso 1.00 1 c . . .
H33 H -0.5614(4) -0.1095(2) -0.9855(3) 0.055(2) Uiso 1.00 1 c . . .
H34 H -0.3946(4) -0.0710(2) -0.9473(3) 0.056(2) Uiso 1.00 1 c . . .
H35 H -0.2769(4) -0.0082(2) -0.8782(3) 0.058(2) Uiso 1.00 1 c . . .
H36 H -0.3128(3) 0.0582(2) -0.8052(3) 0.053(2) Uiso 1.00 1 c . . .
H37 H -0.4657(3) 0.0596(2) -0.7990(3) 0.042(2) Uiso 1.00 1 c . . .
H38 H -0.7063(4) 0.1689(2) -0.7744(3) 0.065(2) Uiso 1.00 1 c . . .
H39 H -0.9623(5) 0.1865(3) -0.7678(5) 0.139(4) Uiso 1.00 1 c . . .
H40 H -0.8903(5) 0.1438(3) -0.7103(5) 0.139(4) Uiso 1.00 1 c . . .
H41 H -0.9517(5) 0.1384(3) -0.8144(5) 0.139(4) Uiso 1.00 1 c . . .
H42 H -0.8211(8) 0.2444(2) -0.8279(5) 0.158(4) Uiso 1.00 1 c . . .
H43 H -0.7637(8) 0.2462(2) -0.7232(5) 0.158(4) Uiso 1.00 1 c . . .
H44 H -0.8815(8) 0.2487(2) -0.7746(5) 0.158(4) Uiso 1.00 1 c . . .
H45 H -0.5003(2) 0.06264(10) -0.6307(2) 0.0343(13) Uiso 1.00 1 c . . .
H46 H -0.5143(2) 0.11564(10) -0.6767(2) 0.0342(13) Uiso 1.00 1 c . . .
H47 H -0.4380(4) -0.7455(2) -0.1118(3) 0.062(2) Uiso 1.00 1 c . . .
H48 H -0.2035(4) -0.7385(2) -0.1043(4) 0.094(3) Uiso 1.00 1 c . . .
H49 H -0.2436(4) -0.7587(2) -0.0406(4) 0.094(3) Uiso 1.00 1 c . . .
H50 H -0.2916(4) -0.7772(2) -0.1398(4) 0.094(3) Uiso 1.00 1 c . . .
H51 H -0.3549(4) -0.6526(2) -0.2139(4) 0.089(3) Uiso 1.00 1 c . . .
H52 H -0.3061(4) -0.6356(2) -0.1139(4) 0.089(3) Uiso 1.00 1 c . . .
H53 H -0.2416(4) -0.6645(2) -0.1487(4) 0.089(3) Uiso 1.00 1 c . . .
H54 H -1.1198(4) 0.1793(2) -1.2295(3) 0.059(2) Uiso 1.00 1 c . . .
H55 H -0.9620(6) 0.2131(3) -0.9753(4) 0.125(3) Uiso 1.00 1 c . . .
H56 H -0.9729(6) 0.1565(3) -0.9987(4) 0.126(3) Uiso 1.00 1 c . . .
H57 H -1.0644(6) 0.1861(3) -1.0030(4) 0.126(3) Uiso 1.00 1 c . . .
H58 H -1.0550(5) 0.2642(3) -1.1650(6) 0.130(4) Uiso 1.00 1 c . . .
H59 H -0.9569(5) 0.2602(3) -1.0729(6) 0.130(4) Uiso 1.00 1 c . . .
H60 H -0.9632(5) 0.2334(3) -1.1571(6) 0.130(4) Uiso 1.00 1 c . . .
H61 H -0.9020(4) -0.0906(2) -0.1879(4) 0.074(2) Uiso 1.00 1 c . . .
H62 H -0.8951(5) -0.0605(3) -0.3855(4) 0.117(3) Uiso 1.00 1 c . . .
H63 H -0.9455(5) -0.1017(3) -0.3551(4) 0.117(3) Uiso 1.00 1 c . . .
H64 H -0.8293(5) -0.0926(3) -0.3006(4) 0.117(3) Uiso 1.00 1 c . . .
H65 H -0.9885(5) 0.0227(3) -0.3143(4) 0.099(3) Uiso 1.00 1 c . . .
H66 H -0.9219(5) 0.0149(3) -0.3612(4) 0.099(3) Uiso 1.00 1 c . . .
H67 H -0.8718(5) 0.0304(3) -0.2603(4) 0.099(3) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.174 0.200
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Mn1 . O2 . 97.1(1) yes
O1 . Mn1 . N1 . 85.79(11) yes
O2 . Mn1 . N1 . 176.42(11) yes
O1 . Mn1 . N4 . 84.8(1) yes
O2 . Mn1 . N4 . 107.54(11) yes
N1 . Mn1 . N4 . 74.81(12) yes
O1 . Mn2 . O3 . 91.69(9) yes
O1 . Mn2 . O4 . 89.55(11) yes
O3 . Mn2 . O4 . 94.61(11) yes
O1 . Mn2 . N2 . 79.1(1) yes
O3 . Mn2 . N2 . 170.13(11) yes
O4 . Mn2 . N2 . 88.87(12) yes
O1 . Mn2 . N5 . 152.0(1) yes
O3 . Mn2 . N5 . 114.6(1) yes
O4 . Mn2 . N5 . 79.41(11) yes
N2 . Mn2 . N5 . 75.06(11) yes
O1 . Mn2 . N6 . 102.5(1) yes
O3 . Mn2 . N6 . 103.07(11) yes
O4 . Mn2 . N6 . 158.12(11) yes
N2 . Mn2 . N6 . 75.86(12) yes
N5 . Mn2 . N6 . 81.53(11) yes
O9 . Cl1 . O10 . 107.8(3) yes
O9 . Cl1 . O11 . 109.1(5) yes
O10 . Cl1 . O11 . 115.3(6) yes
O9 . Cl1 . O12 . 110.8(3) yes
O10 . Cl1 . O12 . 107.8(3) yes
O11 . Cl1 . O12 . 106.0(4) yes
O5 . Cl2 . O6 . 117.2(4) yes
O5 . Cl2 . O7 . 111.4(3) yes
O6 . Cl2 . O7 . 109.5(3) yes
O5 . Cl2 . O8 . 105.2(4) yes
O6 . Cl2 . O8 . 106.6(3) yes
O7 . Cl2 . O8 . 106.2(3) yes
Mn1 . O1 . Mn2 . 134.66(12) yes
Mn1 . O1 . C2 . 111.6(2) yes
Mn2 . O1 . C2 . 112.7(2) yes
Mn2 . O3 . H45 . 111.8(3) no
Mn2 . O3 . H46 . 122.6(3) no
H45 . O3 . H46 . 106.8(3) no
Mn2 . O4 . C44 . 134.3(4) yes
Mn1 . N1 . C1 . 105.0(2) yes
Mn1 . N1 . C4 . 109.8(2) yes
C1 . N1 . C4 . 109.5(3) yes
Mn1 . N1 . C14 . 110.8(2) yes
C1 . N1 . C14 . 112.4(3) yes
C4 . N1 . C14 . 109.3(3) yes
Mn2 . N2 . C3 . 103.0(2) yes
Mn2 . N2 . C24 . 107.4(2) yes
C3 . N2 . C24 . 111.8(3) yes
Mn2 . N2 . C34 . 112.5(2) yes
C3 . N2 . C34 . 110.9(3) yes
C24 . N2 . C34 . 110.9(3) yes
C5 . N3 . C12 . 118.6(3) yes
Mn1 . N4 . C15 . 111.1(3) yes
Mn1 . N4 . C22 . 130.1(3) yes
C15 . N4 . C22 . 118.8(4) yes
Mn2 . N5 . C25 . 111.8(3) yes
Mn2 . N5 . C32 . 127.9(2) yes
C25 . N5 . C32 . 119.3(3) yes
Mn2 . N6 . C35 . 113.3(3) yes
Mn2 . N6 . C42 . 128.9(3) yes
C35 . N6 . C42 . 117.6(3) yes
C44 . N7 . C45 . 117.0(5) yes
C44 . N7 . C46 . 125.3(7) yes
C45 . N7 . C46 . 117.5(6) yes
C47 . N8 . C48 . 121.7(4) yes
C47 . N8 . C49 . 121.1(4) yes
C48 . N8 . C49 . 117.2(4) yes
C50 . N9 . C51 . 121.4(5) yes
C50 . N9 . C52 . 121.2(5) yes
C51 . N9 . C52 . 117.4(5) yes
C53 . N10 . C54 . 121.0(5) yes
C53 . N10 . C55 . 120.9(5) yes
C54 . N10 . C55 . 118.1(5) yes
N1 . C1 . C2 . 111.9(3) yes
N1 . C1 . H1 . 108.6(5) no
C2 . C1 . H1 . 108.3(5) no
N1 . C1 . H2 . 109.1(5) no
C2 . C1 . H2 . 109.7(5) no
H1 . C1 . H2 . 109.1(5) no
O1 . C2 . C1 . 111.3(3) yes
O1 . C2 . C3 . 109.1(3) yes
C1 . C2 . C3 . 108.9(3) yes
O1 . C2 . H3 . 109.4(5) no
C1 . C2 . H3 . 109.0(5) no
C3 . C2 . H3 . 109.2(5) no
N2 . C3 . C2 . 109.3(3) yes
N2 . C3 . H4 . 109.9(5) no
C2 . C3 . H4 . 110.2(5) no
N2 . C3 . H5 . 109.7(5) no
C2 . C3 . H5 . 108.9(5) no
H4 . C3 . H5 . 108.8(5) no
N1 . C4 . C5 . 111.9(3) yes
N1 . C4 . H6 . 109.2(5) no
C5 . C4 . H6 . 108.8(5) no
N1 . C4 . H7 . 109.1(5) no
C5 . C4 . H7 . 108.6(5) no
H6 . C4 . H7 . 109.2(6) no
N3 . C5 . C4 . 116.7(4) yes
N3 . C5 . C6 . 123.3(4) yes
C4 . C5 . C6 . 120.0(4) yes
C5 . C6 . C7 . 119.2(4) yes
C5 . C6 . H8 . 119.6(6) no
C7 . C6 . H8 . 121.2(6) no
C6 . C7 . C13 . 120.0(4) yes
C6 . C7 . H9 . 120.1(6) no
C13 . C7 . H9 . 119.9(6) no
C9 . C8 . C13 . 120.5(4) yes
C9 . C8 . H10 . 119.6(6) no
C13 . C8 . H10 . 119.9(6) no
C8 . C9 . C10 . 121.2(4) yes
C8 . C9 . H11 . 119.4(6) no
C10 . C9 . H11 . 119.5(6) no
C9 . C10 . C11 . 120.0(4) yes
C9 . C10 . H12 . 120.1(6) no
C11 . C10 . H12 . 119.9(5) no
C10 . C11 . C12 . 119.9(4) yes
C10 . C11 . H13 . 120.0(5) no
C12 . C11 . H13 . 120.0(5) no
N3 . C12 . C11 . 119.3(3) yes
N3 . C12 . C13 . 121.2(4) yes
C11 . C12 . C13 . 119.5(4) yes
C7 . C13 . C8 . 123.4(4) yes
C7 . C13 . C12 . 117.7(4) yes
C8 . C13 . C12 . 118.9(4) yes
N1 . C14 . C15 . 113.3(3) yes
N1 . C14 . H14 . 108.5(5) no
C15 . C14 . H14 . 108.8(5) no
N1 . C14 . H15 . 108.1(5) no
C15 . C14 . H15 . 108.5(5) no
H14 . C14 . H15 . 109.6(6) no
N4 . C15 . C14 . 117.0(4) yes
N4 . C15 . C16 . 122.8(4) yes
C14 . C15 . C16 . 120.1(4) yes
C15 . C16 . C17 . 118.8(5) yes
C15 . C16 . H16 . 120.8(6) no
C17 . C16 . H16 . 120.4(6) no
C16 . C17 . C23 . 121.1(4) yes
C16 . C17 . H17 . 120.5(7) no
C23 . C17 . H17 . 118.4(7) no
C19 . C18 . C23 . 120.9(5) yes
C19 . C18 . H18 . 120.1(7) no
C23 . C18 . H18 . 119.1(7) no
C18 . C19 . C20 . 120.3(5) yes
C18 . C19 . H19 . 119.7(7) no
C20 . C19 . H19 . 120.1(7) no
C19 . C20 . C21 . 120.7(5) yes
C19 . C20 . H20 . 119.9(6) no
C21 . C20 . H20 . 119.4(6) no
C20 . C21 . C22 . 120.3(4) yes
C20 . C21 . H21 . 120.4(5) no
C22 . C21 . H21 . 119.3(5) no
N4 . C22 . C21 . 119.5(4) yes
N4 . C22 . C23 . 121.2(4) yes
C21 . C22 . C23 . 119.3(4) yes
C17 . C23 . C18 . 124.1(5) yes
C17 . C23 . C22 . 117.4(5) yes
C18 . C23 . C22 . 118.5(5) yes
N2 . C24 . C25 . 111.9(3) yes
N2 . C24 . H22 . 108.6(5) no
C25 . C24 . H22 . 108.8(5) no
N2 . C24 . H23 . 108.9(5) no
C25 . C24 . H23 . 109.5(5) no
H22 . C24 . H23 . 109.1(6) no
N5 . C25 . C24 . 118.0(3) yes
N5 . C25 . C26 . 122.1(4) yes
C24 . C25 . C26 . 119.9(4) yes
C25 . C26 . C27 . 119.3(4) yes
C25 . C26 . H24 . 120.0(6) no
C27 . C26 . H24 . 120.7(6) no
C26 . C27 . C33 . 120.5(4) yes
C26 . C27 . H25 . 120.2(6) no
C33 . C27 . H25 . 119.3(6) no
C29 . C28 . C33 . 121.2(4) yes
C29 . C28 . H26 . 119.4(7) no
C33 . C28 . H26 . 119.4(6) no
C28 . C29 . C30 . 120.2(4) yes
C28 . C29 . H27 . 120.3(7) no
C30 . C29 . H27 . 119.5(7) no
C29 . C30 . C31 . 120.5(5) yes
C29 . C30 . H28 . 120.3(6) no
C31 . C30 . H28 . 119.2(6) no
C30 . C31 . C32 . 120.8(4) yes
C30 . C31 . H29 . 120.0(6) no
C32 . C31 . H29 . 119.2(5) no
N5 . C32 . C31 . 119.6(3) yes
N5 . C32 . C33 . 121.7(4) yes
C31 . C32 . C33 . 118.8(4) yes
C27 . C33 . C28 . 124.4(4) yes
C27 . C33 . C32 . 117.1(4) yes
C28 . C33 . C32 . 118.4(4) yes
N2 . C34 . C35 . 115.6(3) yes
N2 . C34 . H30 . 108.3(5) no
C35 . C34 . H30 . 107.8(5) no
N2 . C34 . H31 . 108.0(5) no
C35 . C34 . H31 . 107.8(5) no
H30 . C34 . H31 . 109.2(6) no
N6 . C35 . C34 . 120.9(4) yes
N6 . C35 . C36 . 123.0(4) yes
C34 . C35 . C36 . 116.1(4) yes
C35 . C36 . C37 . 120.0(4) yes
C35 . C36 . H32 . 119.7(6) no
C37 . C36 . H32 . 120.3(6) no
C36 . C37 . C43 . 119.4(4) yes
C36 . C37 . H33 . 121.3(6) no
C43 . C37 . H33 . 119.3(6) no
C39 . C38 . C43 . 120.7(4) yes
C39 . C38 . H34 . 119.7(6) no
C43 . C38 . H34 . 119.6(6) no
C38 . C39 . C40 . 120.0(4) yes
C38 . C39 . H35 . 119.9(6) no
C40 . C39 . H35 . 120.1(6) no
C39 . C40 . C41 . 120.4(4) yes
C39 . C40 . H36 . 119.7(6) no
C41 . C40 . H36 . 119.9(6) no
C40 . C41 . C42 . 119.7(4) yes
C40 . C41 . H37 . 120.5(5) no
C42 . C41 . H37 . 119.8(5) no
N6 . C42 . C41 . 118.8(4) yes
N6 . C42 . C43 . 121.8(4) yes
C41 . C42 . C43 . 119.4(4) yes
C37 . C43 . C38 . 122.2(4) yes
C37 . C43 . C42 . 118.0(4) yes
C38 . C43 . C42 . 119.8(4) yes
O4 . C44 . N7 . 130.3(6) yes
O4 . C44 . H38 . 115.5(7) no
N7 . C44 . H38 . 114.2(7) no
N7 . C45 . H39 . 109.0(9) no
N7 . C45 . H40 . 108.8(9) no
H39 . C45 . H40 . 110.6(11) no
N7 . C45 . H41 . 108.4(9) no
H39 . C45 . H41 . 108.1(10) no
H40 . C45 . H41 . 111.9(11) no
N7 . C46 . H42 . 107.6(9) no
N7 . C46 . H43 . 108.9(9) no
H42 . C46 . H43 . 105.0(11) no
N7 . C46 . H44 . 111.2(9) no
H42 . C46 . H44 . 112.2(11) no
H43 . C46 . H44 . 111.6(11) no
O13 . C47 . N8 . 126.9(5) yes
O13 . C47 . H47 . 116.0(6) no
N8 . C47 . H47 . 117.1(6) no
N8 . C48 . H48 . 110.3(7) no
N8 . C48 . H49 . 109.7(7) no
H48 . C48 . H49 . 109.4(8) no
N8 . C48 . H50 . 109.9(7) no
H48 . C48 . H50 . 109.2(8) no
H49 . C48 . H50 . 108.4(8) no
N8 . C49 . H51 . 109.0(7) no
N8 . C49 . H52 . 109.8(7) no
H51 . C49 . H52 . 109.4(8) no
N8 . C49 . H53 . 108.9(7) no
H51 . C49 . H53 . 108.6(8) no
H52 . C49 . H53 . 111.0(8) no
O15 . C50 . N9 . 125.2(5) yes
O15 . C50 . H54 . 118.0(6) no
N9 . C50 . H54 . 116.8(6) no
N9 . C51 . H55 . 110.2(8) no
N9 . C51 . H56 . 108.8(8) no
H55 . C51 . H56 . 110.9(10) no
N9 . C51 . H57 . 108.4(8) no
H55 . C51 . H57 . 109.7(10) no
H56 . C51 . H57 . 108.7(10) no
N9 . C52 . H58 . 109.9(8) no
N9 . C52 . H59 . 111.9(9) no
H58 . C52 . H59 . 110.7(10) no
N9 . C52 . H60 . 108.6(8) no
H58 . C52 . H60 . 106.3(10) no
H59 . C52 . H60 . 109.3(10) no
O14 . C53 . N10 . 123.1(6) yes
O14 . C53 . H61 . 119.1(7) no
N10 . C53 . H61 . 117.8(7) no
N10 . C54 . H62 . 110.9(8) no
N10 . C54 . H63 . 108.0(8) no
H62 . C54 . H63 . 109.2(9) no
N10 . C54 . H64 . 110.3(8) no
H62 . C54 . H64 . 110.8(9) no
H63 . C54 . H64 . 107.5(9) no
N10 . C55 . H65 . 110.1(7) no
N10 . C55 . H66 . 110.1(7) no
H65 . C55 . H66 . 109.7(9) no
N10 . C55 . H67 . 109.2(7) no
H65 . C55 . H67 . 108.9(9) no
H66 . C55 . H67 . 108.8(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O1 . 1.950(2) yes
Mn1 . O2 . 1.857(2) yes
Mn1 . N1 . 2.119(3) yes
Mn1 . N4 . 2.390(3) yes
Mn2 . O1 . 2.153(2) yes
Mn2 . O3 . 2.122(2) yes
Mn2 . O4 . 2.187(3) yes
Mn2 . N2 . 2.273(3) yes
Mn2 . N5 . 2.359(3) yes
Mn2 . N6 . 2.323(3) yes
Cl1 . O9 . 1.401(4) yes
Cl1 . O10 . 1.346(5) yes
Cl1 . O11 . 1.297(5) yes
Cl1 . O12 . 1.427(4) yes
Cl2 . O5 . 1.372(5) yes
Cl2 . O6 . 1.413(4) yes
Cl2 . O7 . 1.419(4) yes
Cl2 . O8 . 1.465(4) yes
O1 . C2 . 1.429(4) yes
O3 . H45 . 1.024(4) no
O3 . H46 . 0.941(4) no
O4 . C44 . 1.176(6) yes
O13 . C47 . 1.239(5) yes
O14 . C53 . 1.228(6) yes
O15 . C50 . 1.214(6) yes
N1 . C1 . 1.504(4) yes
N1 . C4 . 1.477(5) yes
N1 . C14 . 1.484(5) yes
N2 . C3 . 1.480(5) yes
N2 . C24 . 1.478(5) yes
N2 . C34 . 1.475(5) yes
N3 . C5 . 1.319(5) yes
N3 . C12 . 1.380(5) yes
N4 . C15 . 1.310(5) yes
N4 . C22 . 1.379(5) yes
N5 . C25 . 1.322(5) yes
N5 . C32 . 1.365(5) yes
N6 . C35 . 1.326(5) yes
N6 . C42 . 1.388(5) yes
N7 . C44 . 1.312(6) yes
N7 . C45 . 1.470(8) yes
N7 . C46 . 1.387(7) yes
N8 . C47 . 1.324(6) yes
N8 . C48 . 1.448(6) yes
N8 . C49 . 1.457(6) yes
N9 . C50 . 1.306(6) yes
N9 . C51 . 1.432(7) yes
N9 . C52 . 1.411(7) yes
N10 . C53 . 1.356(7) yes
N10 . C54 . 1.443(7) yes
N10 . C55 . 1.439(7) yes
C1 . C2 . 1.506(5) yes
C1 . H1 . 0.960(6) no
C1 . H2 . 0.944(5) no
C2 . C3 . 1.531(5) yes
C2 . H3 . 0.940(6) no
C3 . H4 . 0.949(5) no
C3 . H5 . 0.959(6) no
C4 . C5 . 1.498(6) yes
C4 . H6 . 0.951(5) no
C4 . H7 . 0.953(6) no
C5 . C6 . 1.403(6) yes
C6 . C7 . 1.352(6) yes
C6 . H8 . 0.947(7) no
C7 . C13 . 1.415(6) yes
C7 . H9 . 0.947(8) no
C8 . C9 . 1.346(6) yes
C8 . C13 . 1.411(6) yes
C8 . H10 . 0.948(8) no
C9 . C10 . 1.405(6) yes
C9 . H11 . 0.953(6) no
C10 . C11 . 1.378(5) yes
C10 . H12 . 0.948(7) no
C11 . C12 . 1.403(5) yes
C11 . H13 . 0.948(6) no
C12 . C13 . 1.417(5) yes
C14 . C15 . 1.493(6) yes
C14 . H14 . 0.945(6) no
C14 . H15 . 0.953(6) no
C15 . C16 . 1.420(6) yes
C16 . C17 . 1.343(7) yes
C16 . H16 . 0.944(7) no
C17 . C23 . 1.396(7) yes
C17 . H17 . 0.950(7) no
C18 . C19 . 1.349(7) yes
C18 . C23 . 1.417(7) yes
C18 . H18 . 0.954(8) no
C19 . C20 . 1.407(7) yes
C19 . H19 . 0.942(10) no
C20 . C21 . 1.365(6) yes
C20 . H20 . 0.947(7) no
C21 . C22 . 1.401(6) yes
C21 . H21 . 0.944(6) no
C22 . C23 . 1.421(6) yes
C24 . C25 . 1.506(6) yes
C24 . H22 . 0.951(7) no
C24 . H23 . 0.953(5) no
C25 . C26 . 1.421(5) yes
C26 . C27 . 1.351(6) yes
C26 . H24 . 0.951(6) no
C27 . C33 . 1.408(6) yes
C27 . H25 . 0.945(6) no
C28 . C29 . 1.363(7) yes
C28 . C33 . 1.404(6) yes
C28 . H26 . 0.944(7) no
C29 . C30 . 1.396(6) yes
C29 . H27 . 0.946(9) no
C30 . C31 . 1.361(6) yes
C30 . H28 . 0.954(6) no
C31 . C32 . 1.408(6) yes
C31 . H29 . 0.947(6) no
C32 . C33 . 1.427(5) yes
C34 . C35 . 1.501(6) yes
C34 . H30 . 0.949(5) no
C34 . H31 . 0.954(7) no
C35 . C36 . 1.407(6) yes
C36 . C37 . 1.348(6) yes
C36 . H32 . 0.948(6) no
C37 . C43 . 1.414(6) yes
C37 . H33 . 0.951(7) no
C38 . C39 . 1.362(6) yes
C38 . C43 . 1.401(6) yes
C38 . H34 . 0.950(7) no
C39 . C40 . 1.413(6) yes
C39 . H35 . 0.950(8) no
C40 . C41 . 1.382(6) yes
C40 . H36 . 0.948(6) no
C41 . C42 . 1.408(6) yes
C41 . H37 . 0.953(6) no
C42 . C43 . 1.406(5) yes
C44 . H38 . 0.958(9) no
C45 . H39 . 0.966(12) no
C45 . H40 . 0.922(10) no
C45 . H41 . 0.951(10) no
C46 . H42 . 0.97(1) no
C46 . H43 . 0.981(10) no
C46 . H44 . 0.89(1) no
C47 . H47 . 0.955(7) no
C48 . H48 . 0.945(10) no
C48 . H49 . 0.956(9) no
C48 . H50 . 0.957(8) no
C49 . H51 . 0.965(7) no
C49 . H52 . 0.936(8) no
C49 . H53 . 0.946(9) no
C50 . H54 . 0.946(8) no
C51 . H55 . 0.936(9) no
C51 . H56 . 0.948(10) no
C51 . H57 . 0.961(13) no
C52 . H58 . 0.961(9) no
C52 . H59 . 0.924(9) no
C52 . H60 . 0.98(1) no
C53 . H61 . 0.960(9) no
C54 . H62 . 0.932(10) no
C54 . H63 . 0.971(10) no
C54 . H64 . 0.952(9) no
C55 . H65 . 0.948(10) no
C55 . H66 . 0.949(10) no
C55 . H67 . 0.958(8) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 . Mn1 . O1 . Mn2 . -1.3(5) yes
O2 . Mn1 . O1 . C2 . 166.2(4) yes
N1 . Mn1 . O1 . Mn2 . 176.5(4) yes
N1 . Mn1 . O1 . C2 . -15.9(5) yes
N3 . Mn1 . O1 . Mn2 . 103.0(4) yes
N3 . Mn1 . O1 . C2 . -89.5(4) yes
N4 . Mn1 . O1 . Mn2 . -108.4(4) yes
N4 . Mn1 . O1 . C2 . 59.2(5) yes
O1 . Mn1 . N1 . C1 . -6.8(5) yes
O1 . Mn1 . N1 . C4 . -124.4(5) yes
O1 . Mn1 . N1 . C14 . 114.7(5) yes
O2 . Mn1 . N1 . C1 . 136.0(57) yes
O2 . Mn1 . N1 . C4 . 18.4(60) yes
O2 . Mn1 . N1 . C14 . -102.4(58) yes
N3 . Mn1 . N1 . C1 . 82.6(5) yes
N3 . Mn1 . N1 . C4 . -35.0(5) yes
N3 . Mn1 . N1 . C14 . -155.8(5) yes
N4 . Mn1 . N1 . C1 . -92.6(5) yes
N4 . Mn1 . N1 . C4 . 149.8(5) yes
N4 . Mn1 . N1 . C14 . 28.9(5) yes
O1 . Mn1 . N3 . C5 . 106.4(5) yes
O1 . Mn1 . N3 . C12 . -75.7(7) yes
O2 . Mn1 . N3 . C5 . -156.7(5) yes
O2 . Mn1 . N3 . C12 . 21.2(8) yes
N1 . Mn1 . N3 . C5 . 20.3(5) yes
N1 . Mn1 . N3 . C12 . -161.8(7) yes
N4 . Mn1 . N3 . C5 . 29.0(11) yes
N4 . Mn1 . N3 . C12 . -153.1(7) yes
O1 . Mn1 . N4 . C15 . -102.8(6) yes
O1 . Mn1 . N4 . C22 . 77.1(7) yes
O2 . Mn1 . N4 . C15 . 161.4(5) yes
O2 . Mn1 . N4 . C22 . -18.6(8) yes
N1 . Mn1 . N4 . C15 . -15.7(6) yes
N1 . Mn1 . N4 . C22 . 164.2(7) yes
N3 . Mn1 . N4 . C15 . -24.4(11) yes
N3 . Mn1 . N4 . C22 . 155.6(7) yes
O3 . Mn2 . O1 . Mn1 . -3.8(5) yes
O3 . Mn2 . O1 . C2 . -171.3(4) yes
O4 . Mn2 . O1 . Mn1 . -98.4(5) yes
O4 . Mn2 . O1 . C2 . 94.1(5) yes
N2 . Mn2 . O1 . Mn1 . 172.6(4) yes
N2 . Mn2 . O1 . C2 . 5.2(5) yes
N5 . Mn2 . O1 . Mn1 . -164.5(6) yes
N5 . Mn2 . O1 . C2 . 28.1(10) yes
N6 . Mn2 . O1 . Mn1 . 100.0(5) yes
N6 . Mn2 . O1 . C2 . -67.5(5) yes
O1 . Mn2 . O4 . C44 . 150.2(8) yes
O3 . Mn2 . O4 . C44 . 58.5(8) yes
N2 . Mn2 . O4 . C44 . -130.7(8) yes
N5 . Mn2 . O4 . C44 . -55.7(8) yes
N6 . Mn2 . O4 . C44 . -85.6(14) yes
O1 . Mn2 . N2 . C3 . 24.1(4) yes
O1 . Mn2 . N2 . C24 . 142.3(5) yes
O1 . Mn2 . N2 . C34 . -95.4(5) yes
O3 . Mn2 . N2 . C3 . 45.2(24) yes
O3 . Mn2 . N2 . C24 . 163.3(20) yes
O3 . Mn2 . N2 . C34 . -74.3(23) yes
O4 . Mn2 . N2 . C3 . -65.6(5) yes
O4 . Mn2 . N2 . C24 . 52.5(5) yes
O4 . Mn2 . N2 . C34 . 174.8(5) yes
N5 . Mn2 . N2 . C3 . -145.0(5) yes
N5 . Mn2 . N2 . C24 . -26.8(5) yes
N5 . Mn2 . N2 . C34 . 95.5(6) yes
N6 . Mn2 . N2 . C3 . 130.2(5) yes
N6 . Mn2 . N2 . C24 . -111.7(5) yes
N6 . Mn2 . N2 . C34 . 10.7(5) yes
O1 . Mn2 . N5 . C25 . -15.6(11) yes
O1 . Mn2 . N5 . C32 . 176.1(6) yes
O3 . Mn2 . N5 . C25 . -174.2(5) yes
O3 . Mn2 . N5 . C32 . 17.5(8) yes
O4 . Mn2 . N5 . C25 . -84.0(6) yes
O4 . Mn2 . N5 . C32 . 107.7(7) yes
N2 . Mn2 . N5 . C25 . 7.7(6) yes
N2 . Mn2 . N5 . C32 . -160.6(7) yes
N6 . Mn2 . N5 . C25 . 85.2(6) yes
N6 . Mn2 . N5 . C32 . -83.1(7) yes
O1 . Mn2 . N6 . C35 . 63.2(6) yes
O1 . Mn2 . N6 . C42 . -112.3(6) yes
O3 . Mn2 . N6 . C35 . 158.0(5) yes
O3 . Mn2 . N6 . C42 . -17.5(8) yes
O4 . Mn2 . N6 . C35 . -58.9(14) yes
O4 . Mn2 . N6 . C42 . 125.6(11) yes
N2 . Mn2 . N6 . C35 . -11.9(6) yes
N2 . Mn2 . N6 . C42 . 172.6(7) yes
N5 . Mn2 . N6 . C35 . -88.6(6) yes
N5 . Mn2 . N6 . C42 . 95.9(7) yes
Mn1 . O1 . C2 . C1 . 36.0(5) yes
Mn1 . O1 . C2 . C3 . 156.2(3) yes
Mn2 . O1 . C2 . C1 . -153.6(4) yes
Mn2 . O1 . C2 . C3 . -33.4(5) yes
Mn2 . O4 . C44 . N7 . 166.5(5) yes
Mn1 . N1 . C1 . C2 . 27.5(5) yes
C4 . N1 . C1 . C2 . 145.3(5) yes
C14 . N1 . C1 . C2 . -93.0(7) yes
Mn1 . N1 . C4 . C5 . 48.0(5) yes
C1 . N1 . C4 . C5 . -66.7(7) yes
C14 . N1 . C4 . C5 . 169.8(5) yes
Mn1 . N1 . C14 . C15 . -40.8(5) yes
C1 . N1 . C14 . C15 . 76.3(7) yes
C4 . N1 . C14 . C15 . -161.9(5) yes
Mn2 . N2 . C3 . C2 . -49.2(4) yes
C24 . N2 . C3 . C2 . -164.2(5) yes
C34 . N2 . C3 . C2 . 71.4(7) yes
Mn2 . N2 . C24 . C25 . 43.2(5) yes
C3 . N2 . C24 . C25 . 155.4(5) yes
C34 . N2 . C24 . C25 . -80.2(7) yes
Mn2 . N2 . C34 . C35 . -8.9(6) yes
C3 . N2 . C34 . C35 . -123.7(6) yes
C24 . N2 . C34 . C35 . 111.4(6) yes
Mn1 . N3 . C5 . C4 . -0.5(5) yes
Mn1 . N3 . C5 . C6 . 178.7(4) yes
C12 . N3 . C5 . C4 . -178.7(5) yes
C12 . N3 . C5 . C6 . 0.4(9) yes
Mn1 . N3 . C12 . C11 . 1.2(6) yes
Mn1 . N3 . C12 . C13 . -177.0(3) yes
C5 . N3 . C12 . C11 . 179.0(5) yes
C5 . N3 . C12 . C13 . 0.8(8) yes
Mn1 . N4 . C15 . C14 . -1.7(5) yes
Mn1 . N4 . C15 . C16 . -179.6(4) yes
C22 . N4 . C15 . C14 . 178.4(5) yes
C22 . N4 . C15 . C16 . 0.4(9) yes
Mn1 . N4 . C22 . C21 . -0.6(7) yes
Mn1 . N4 . C22 . C23 . 177.8(4) yes
C15 . N4 . C22 . C21 . 179.3(5) yes
C15 . N4 . C22 . C23 . -2.3(9) yes
Mn2 . N5 . C25 . C24 . 14.1(5) yes
Mn2 . N5 . C25 . C26 . -168.7(4) yes
C32 . N5 . C25 . C24 . -176.5(5) yes
C32 . N5 . C25 . C26 . 0.7(9) yes
Mn2 . N5 . C32 . C31 . -13.7(7) yes
Mn2 . N5 . C32 . C33 . 166.9(4) yes
C25 . N5 . C32 . C31 . 178.8(5) yes
C25 . N5 . C32 . C33 . -0.6(9) yes
Mn2 . N6 . C35 . C34 . 11.4(6) yes
Mn2 . N6 . C35 . C36 . -170.7(4) yes
C42 . N6 . C35 . C34 . -172.6(5) yes
C42 . N6 . C35 . C36 . 5.4(9) yes
Mn2 . N6 . C42 . C41 . -8.7(6) yes
Mn2 . N6 . C42 . C43 . 172.7(4) yes
C35 . N6 . C42 . C41 . 176.0(5) yes
C35 . N6 . C42 . C43 . -2.7(9) yes
C45 . N7 . C44 . O4 . 3.8(15) yes
C46 . N7 . C44 . O4 . 178.5(9) yes
C48 . N8 . C47 . O13 . -180.0(7) yes
C49 . N8 . C47 . O13 . 2.1(12) yes
C51 . N9 . C50 . O15 . 1.9(14) yes
C52 . N9 . C50 . O15 . 179.7(8) yes
C54 . N10 . C53 . O14 . 178.5(8) yes
C55 . N10 . C53 . O14 . 0.8(14) yes
N1 . C1 . C2 . O1 . -42.9(6) yes
N1 . C1 . C2 . C3 . -163.2(5) yes
O1 . C2 . C3 . N2 . 57.6(5) yes
C1 . C2 . C3 . N2 . 179.3(5) yes
N1 . C4 . C5 . N3 . -29.9(7) yes
N1 . C4 . C5 . C6 . 150.9(5) yes
N3 . C5 . C6 . C7 . -1.6(9) yes
C4 . C5 . C6 . C7 . 177.6(6) yes
C5 . C6 . C7 . C13 . 1.5(9) yes
C6 . C7 . C13 . C8 . -178.5(6) yes
C6 . C7 . C13 . C12 . -0.4(9) yes
C13 . C8 . C9 . C10 . -0.3(10) yes
C9 . C8 . C13 . C7 . 178.8(6) yes
C9 . C8 . C13 . C12 . 0.7(10) yes
C8 . C9 . C10 . C11 . -0.0(10) yes
C9 . C10 . C11 . C12 . -0.1(9) yes
C10 . C11 . C12 . N3 . -177.7(5) yes
C10 . C11 . C12 . C13 . 0.5(9) yes
N3 . C12 . C13 . C7 . -0.8(8) yes
N3 . C12 . C13 . C8 . 177.4(5) yes
C11 . C12 . C13 . C7 . -179.0(5) yes
C11 . C12 . C13 . C8 . -0.8(9) yes
N1 . C14 . C15 . N4 . 27.4(7) yes
N1 . C14 . C15 . C16 . -154.6(5) yes
N4 . C15 . C16 . C17 . 1.4(9) yes
C14 . C15 . C16 . C17 . -176.5(6) yes
C15 . C16 . C17 . C23 . -1.3(10) yes
C16 . C17 . C23 . C18 . 178.6(7) yes
C16 . C17 . C23 . C22 . -0.5(10) yes
C23 . C18 . C19 . C20 . -1.4(11) yes
C19 . C18 . C23 . C17 . -179.1(7) yes
C19 . C18 . C23 . C22 . 0.1(11) yes
C18 . C19 . C20 . C21 . 1.1(11) yes
C19 . C20 . C21 . C22 . 0.6(10) yes
C20 . C21 . C22 . N4 . 176.5(6) yes
C20 . C21 . C22 . C23 . -1.9(10) yes
N4 . C22 . C23 . C17 . 2.4(9) yes
N4 . C22 . C23 . C18 . -176.8(6) yes
C21 . C22 . C23 . C17 . -179.2(6) yes
C21 . C22 . C23 . C18 . 1.6(9) yes
N2 . C24 . C25 . N5 . -40.1(7) yes
N2 . C24 . C25 . C26 . 142.7(5) yes
N5 . C25 . C26 . C27 . -0.5(9) yes
C24 . C25 . C26 . C27 . 176.6(6) yes
C25 . C26 . C27 . C33 . 0.2(9) yes
C26 . C27 . C33 . C28 . 177.1(6) yes
C26 . C27 . C33 . C32 . -0.1(9) yes
C33 . C28 . C29 . C30 . -1.6(10) yes
C29 . C28 . C33 . C27 . -177.9(6) yes
C29 . C28 . C33 . C32 . -0.7(10) yes
C28 . C29 . C30 . C31 . 1.0(11) yes
C29 . C30 . C31 . C32 . 1.8(10) yes
C30 . C31 . C32 . N5 . 176.4(6) yes
C30 . C31 . C32 . C33 . -4.1(10) yes
N5 . C32 . C33 . C27 . 0.3(8) yes
N5 . C32 . C33 . C28 . -177.0(5) yes
C31 . C32 . C33 . C27 . -179.1(6) yes
C31 . C32 . C33 . C28 . 3.5(9) yes
N2 . C34 . C35 . N6 . -1.8(8) yes
N2 . C34 . C35 . C36 . -179.9(5) yes
N6 . C35 . C36 . C37 . -3.6(9) yes
C34 . C35 . C36 . C37 . 174.4(6) yes
C35 . C36 . C37 . C43 . -1.1(9) yes
C36 . C37 . C43 . C38 . -176.8(6) yes
C36 . C37 . C43 . C42 . 3.6(9) yes
C43 . C38 . C39 . C40 . 0.7(10) yes
C39 . C38 . C43 . C37 . 179.4(6) yes
C39 . C38 . C43 . C42 . -1.0(10) yes
C38 . C39 . C40 . C41 . 0.6(10) yes
C39 . C40 . C41 . C42 . -1.6(10) yes
C40 . C41 . C42 . N6 . -177.4(6) yes
C40 . C41 . C42 . C43 . 1.3(9) yes
N6 . C42 . C43 . C37 . -1.8(8) yes
N6 . C42 . C43 . C38 . 178.6(5) yes
C41 . C42 . C43 . C37 . 179.6(6) yes
C41 . C42 . C43 . C38 . -0.0(9) yes
