#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008470.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_2008470
loop_
_publ_author_name
'Baumeister, U.'
'Hartung, H.'
'Kaplonek, R.'
_publ_section_title
;
(2,2'-Bipyridine-N,N')(7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato-\k^3^O^2,3,7^)manganese(II)--7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylic
acid--water (1/1/1)
;
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 715
_journal_page_last 717
_journal_volume 55
_journal_year 1999
_chemical_formula_iupac
'[Mn (C8 H8 O5) (C10 H8 N2)], C8 H10 O5, H2 O'
_chemical_formula_moiety 'C18 H16 Mn1 N2 O5, C8 H10 O5, H2 O'
_chemical_formula_sum 'C26 H28 Mn N2 O11'
_chemical_formula_weight 599.44
_chemical_melting_point 'decomposition > 500 K'
_chemical_name_systematic
;
7-oxa-bicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato-(2,2'-bipyridine-N,N')
manganese(II) 7-oxa-bicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylic acid
monohydrate
;
_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'
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 99.245(14)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 12.0311(16)
_cell_length_b 24.574(3)
_cell_length_c 8.9357(11)
_cell_measurement_reflns_used 76
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 17.9
_cell_measurement_theta_min 8.5
_cell_volume 2607.5(6)
_computing_cell_refinement STADI4
_computing_data_collection 'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction 'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics 'XP/PC (Siemens, 1990)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device 'Stoe STADI4 four-circle'
_diffrn_measurement_method
;
scan width (\w) = 1.02-1.23\%, scan ratio 2\q:\w = 1.00,
I(Net) and \s(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator 'planar graphite'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.055
_diffrn_reflns_av_sigmaI/netI 0.0707
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 34
_diffrn_reflns_limit_k_min -34
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 15166
_diffrn_reflns_theta_full 29.96
_diffrn_reflns_theta_max 29.96
_diffrn_reflns_theta_min 1.66
_diffrn_standards_decay_% 5.5
_diffrn_standards_interval_time 60
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.573
_exptl_absorpt_correction_type none
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.527
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 1244
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.26
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.398
_refine_diff_density_min -0.326
_refine_ls_extinction_coef 0.0021(4)
_refine_ls_extinction_method SHELXL97
_refine_ls_goodness_of_fit_ref 1.100
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 378
_refine_ls_number_reflns 7583
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.100
_refine_ls_R_factor_all 0.103
_refine_ls_R_factor_gt 0.052
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.6916P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref 0.123
_reflns_number_gt 4904
_reflns_number_total 7583
_reflns_threshold_expression I>2\s(I)
_[local]_cod_data_source_file ka1307.cif
_[local]_cod_data_source_block ka1307
_[local]_cod_cif_authors_sg_H-M 'P 21/c'
_cod_original_cell_volume 2607.6(6)
_cod_database_code 2008470
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
Mn1 0.93970(3) 0.832588(14) 0.01113(4) 0.02566(10) Uani d . 1 Mn
O1 0.78681(15) 0.79705(8) -0.08748(19) 0.0352(4) Uani d . 1 O
O2 0.66344(17) 0.75459(8) -0.2569(2) 0.0426(5) Uani d . 1 O
O3 1.02393(15) 0.77796(7) -0.11797(18) 0.0309(4) Uani d . 1 O
O4 0.97450(16) 0.71108(6) -0.28193(19) 0.0339(4) Uani d . 1 O
O5 0.90871(14) 0.88334(6) -0.23281(18) 0.0282(4) Uani d . 1 O
O1a 0.55089(18) 0.56814(9) -0.9720(3) 0.0606(7) Uani d . 1 O
O2a 0.37937(16) 0.53114(7) -0.9938(2) 0.0433(5) Uani d . 1 O
O3a 0.5064(2) 0.63967(11) -0.5347(3) 0.0559(6) Uani d . 1 O
O4a 0.4724(2) 0.56749(9) -0.6784(3) 0.0729(8) Uani d . 1 O
O5a 0.24358(16) 0.63269(8) -0.8356(2) 0.0447(5) Uani d . 1 O
O1w 0.53543(19) 0.74384(10) -0.5324(3) 0.0471(6) Uani d . 1 O
N1 0.86669(18) 0.90729(8) 0.1003(2) 0.0309(5) Uani d . 1 N
N2 1.08276(18) 0.89068(8) 0.0802(2) 0.0311(5) Uani d . 1 N
C1 0.7459(2) 0.78560(9) -0.2231(3) 0.0272(5) Uani d . 1 C
C2 0.97704(19) 0.76077(9) -0.2457(3) 0.0242(5) Uani d . 1 C
C3 0.92081(19) 0.80163(9) -0.3624(2) 0.0236(5) Uani d . 1 C
H3 0.9263 0.7886 -0.4646 0.028 Uiso calc R 1 H
C4 0.79371(19) 0.81384(9) -0.3508(3) 0.0253(5) Uani d . 1 C
H4 0.7463 0.8057 -0.4480 0.030 Uiso calc R 1 H
C5 0.7990(2) 0.87595(10) -0.3255(3) 0.0289(5) Uani d . 1 C
H5 0.7367 0.8902 -0.2788 0.035 Uiso calc R 1 H
C6 0.8125(2) 0.90457(11) -0.4737(3) 0.0387(6) Uani d . 1 C
H6a 0.7992 0.9434 -0.4681 0.046 Uiso calc R 1 H
H6b 0.7622 0.8894 -0.5592 0.046 Uiso calc R 1 H
C7 0.9373(2) 0.89220(10) -0.4843(3) 0.0348(6) Uani d . 1 C
H7a 0.9441 0.8714 -0.5745 0.042 Uiso calc R 1 H
H7b 0.9812 0.9253 -0.4835 0.042 Uiso calc R 1 H
C8 0.9732(2) 0.85864(9) -0.3397(3) 0.0272(5) Uani d . 1 C
H8 1.0546 0.8584 -0.3046 0.033 Uiso calc R 1 H
C1a 0.4425(2) 0.57039(11) -0.9716(3) 0.0359(6) Uani d . 1 C
C2a 0.4732(2) 0.61622(12) -0.6679(3) 0.0432(7) Uani d . 1 C
C3a 0.4319(2) 0.65471(10) -0.7982(3) 0.0311(5) Uani d . 1 C
H3a 0.4856 0.6845 -0.8015 0.037 Uiso calc R 1 H
C4a 0.4013(2) 0.62778(10) -0.9566(3) 0.0310(5) Uani d . 1 C
H4a 0.4318 0.6506 -1.0304 0.037 Uiso calc R 1 H
C5a 0.2723(2) 0.63340(11) -0.9858(3) 0.0407(7) Uani d . 1 C
H5a 0.2340 0.6053 -1.0528 0.049 Uiso calc R 1 H
C6a 0.2422(3) 0.69142(13) -1.0394(4) 0.0528(8) Uani d . 1 C
H6c 0.1623 0.6953 -1.0763 0.063 Uiso calc R 1 H
H6d 0.2845 0.7028 -1.1177 0.063 Uiso calc R 1 H
C7a 0.2783(3) 0.72317(11) -0.8900(4) 0.0455(7) Uani d . 1 C
H7c 0.3399 0.7479 -0.8979 0.055 Uiso calc R 1 H
H7d 0.2158 0.7435 -0.8614 0.055 Uiso calc R 1 H
C8a 0.3153(2) 0.67714(11) -0.7780(3) 0.0384(6) Uani d . 1 C
H8a 0.3101 0.6866 -0.6728 0.046 Uiso calc R 1 H
C9 0.7570(2) 0.91364(12) 0.1059(3) 0.0419(6) Uani d . 1 C
H9 0.7081 0.8853 0.0719 0.050 Uiso calc R 1 H
C10 0.7131(3) 0.96006(14) 0.1593(4) 0.0517(8) Uani d . 1 C
H10 0.6362 0.9631 0.1606 0.062 Uiso calc R 1 H
C11 0.7846(3) 1.00189(13) 0.2108(3) 0.0526(9) Uani d . 1 C
H11 0.7570 1.0336 0.2484 0.063 Uiso calc R 1 H
C12 0.8979(3) 0.99621(11) 0.2058(3) 0.0429(7) Uani d . 1 C
H12 0.9477 1.0241 0.2405 0.051 Uiso calc R 1 H
C13 0.9376(2) 0.94843(10) 0.1486(3) 0.0314(5) Uani d . 1 C
C14 1.0574(2) 0.93918(9) 0.1374(3) 0.0305(5) Uani d . 1 C
C15 1.1418(3) 0.97777(12) 0.1795(3) 0.0444(7) Uani d . 1 C
H15 1.1236 1.0114 0.2169 0.053 Uiso calc R 1 H
C16 1.2515(3) 0.96632(13) 0.1661(3) 0.0516(8) Uani d . 1 C
H16 1.3079 0.9919 0.1947 0.062 Uiso calc R 1 H
C17 1.2768(3) 0.91685(14) 0.1101(4) 0.0519(8) Uani d . 1 C
H17 1.3504 0.9080 0.1003 0.062 Uiso calc R 1 H
C18 1.1899(2) 0.88029(12) 0.0682(3) 0.0413(6) Uani d . 1 C
H18 1.2071 0.8467 0.0297 0.050 Uiso calc R 1 H
H1Oa 0.567(4) 0.5375(19) -0.995(5) 0.106(17) Uiso d . 1 H
H3Oa 0.518(4) 0.6741(17) -0.539(5) 0.086(15) Uiso d . 1 H
H1w 0.575(3) 0.7485(14) -0.599(4) 0.055(11) Uiso d . 1 H
H2w 0.576(3) 0.7449(16) -0.462(5) 0.069(14) Uiso d . 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0345(2) 0.01947(16) 0.02208(17) -0.00061(15) 0.00170(13) -0.00203(14)
O1 0.0378(10) 0.0441(10) 0.0231(8) -0.0114(8) 0.0029(7) 0.0022(7)
O2 0.0425(11) 0.0508(12) 0.0350(10) -0.0222(9) 0.0083(8) -0.0064(9)
O3 0.0392(10) 0.0264(8) 0.0248(8) 0.0072(7) -0.0015(7) -0.0041(7)
O4 0.0524(12) 0.0209(8) 0.0264(9) 0.0051(8) 0.0004(8) -0.0018(7)
O5 0.0355(9) 0.0220(8) 0.0263(8) -0.0010(7) 0.0032(7) -0.0018(6)
O1a 0.0335(11) 0.0347(12) 0.116(2) -0.0003(9) 0.0208(12) -0.0153(13)
O2a 0.0321(10) 0.0300(10) 0.0666(13) 0.0006(8) 0.0041(9) -0.0107(9)
O3a 0.0625(15) 0.0573(15) 0.0417(12) -0.0102(12) -0.0105(10) 0.0027(11)
O4a 0.108(2) 0.0357(12) 0.0647(16) -0.0028(13) -0.0184(15) 0.0115(11)
O5a 0.0317(10) 0.0390(11) 0.0654(14) -0.0011(8) 0.0137(9) 0.0030(10)
O1w 0.0364(12) 0.0639(15) 0.0412(13) -0.0052(10) 0.0067(11) -0.0168(11)
N1 0.0399(12) 0.0256(10) 0.0269(10) 0.0031(9) 0.0046(9) 0.0001(8)
N2 0.0374(12) 0.0247(10) 0.0312(11) -0.0012(9) 0.0052(9) -0.0010(8)
C1 0.0275(12) 0.0256(11) 0.0282(11) 0.0017(9) 0.0034(9) -0.0001(9)
C2 0.0256(12) 0.0241(11) 0.0233(11) 0.0035(9) 0.0057(9) -0.0009(9)
C3 0.0303(12) 0.0239(11) 0.0173(10) 0.0021(9) 0.0054(9) -0.0005(8)
C4 0.0277(12) 0.0263(11) 0.0209(10) -0.0007(9) 0.0008(9) 0.0013(9)
C5 0.0304(13) 0.0274(12) 0.0282(12) 0.0062(10) 0.0026(10) 0.0039(9)
C6 0.0490(17) 0.0301(13) 0.0346(14) 0.0047(12) -0.0003(12) 0.0090(11)
C7 0.0484(16) 0.0282(12) 0.0291(12) -0.0013(12) 0.0098(11) 0.0052(10)
C8 0.0275(12) 0.0261(12) 0.0292(12) -0.0025(10) 0.0079(10) 0.0022(9)
C1a 0.0303(13) 0.0315(13) 0.0457(15) 0.0048(11) 0.0053(11) -0.0039(11)
C2a 0.0431(16) 0.0408(16) 0.0423(16) -0.0060(13) -0.0032(13) 0.0050(13)
C3a 0.0302(13) 0.0260(12) 0.0368(13) -0.0031(10) 0.0044(10) 0.0001(10)
C4a 0.0304(13) 0.0264(12) 0.0362(13) 0.0020(10) 0.0057(10) 0.0017(10)
C5a 0.0356(14) 0.0330(14) 0.0505(17) 0.0069(12) -0.0026(12) -0.0085(12)
C6a 0.056(2) 0.0465(17) 0.0529(18) 0.0222(15) -0.0019(15) 0.0057(15)
C7a 0.0491(18) 0.0308(14) 0.0578(18) 0.0109(13) 0.0126(14) 0.0000(13)
C8a 0.0407(15) 0.0378(15) 0.0385(14) 0.0034(12) 0.0117(12) -0.0031(11)
C9 0.0415(16) 0.0445(16) 0.0398(15) 0.0060(13) 0.0066(12) 0.0001(12)
C10 0.0510(19) 0.057(2) 0.0492(18) 0.0187(16) 0.0150(15) 0.0056(15)
C11 0.080(2) 0.0401(16) 0.0414(17) 0.0274(17) 0.0200(16) 0.0014(13)
C12 0.066(2) 0.0263(13) 0.0361(14) 0.0060(13) 0.0074(13) -0.0043(11)
C13 0.0492(15) 0.0240(11) 0.0202(11) 0.0027(11) 0.0031(10) 0.0002(9)
C14 0.0444(14) 0.0225(11) 0.0227(11) -0.0040(10) -0.0007(10) 0.0024(9)
C15 0.062(2) 0.0322(14) 0.0353(14) -0.0126(13) -0.0019(13) -0.0039(12)
C16 0.056(2) 0.0523(19) 0.0430(17) -0.0207(16) -0.0041(14) 0.0047(14)
C17 0.0382(17) 0.068(2) 0.0487(18) -0.0072(15) 0.0047(14) 0.0068(16)
C18 0.0417(16) 0.0410(15) 0.0418(15) 0.0045(13) 0.0088(12) -0.0001(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 O4 . 4_576 101.10(7) yes
O1 Mn1 O3 . . 88.36(7) yes
O4 Mn1 O3 4_576 . 96.25(7) yes
O1 Mn1 N1 . . 97.09(8) yes
O4 Mn1 N1 4_576 . 97.96(7) yes
O3 Mn1 N1 . . 163.49(7) yes
O1 Mn1 N2 . . 164.12(8) yes
O4 Mn1 N2 4_576 . 92.69(7) yes
O3 Mn1 N2 . . 98.00(7) yes
N1 Mn1 N2 . . 73.01(8) yes
O1 Mn1 O5 . . 80.95(6) yes
O4 Mn1 O5 4_576 . 177.21(7) yes
O3 Mn1 O5 . . 81.88(6) yes
N1 Mn1 O5 . . 83.61(7) yes
N2 Mn1 O5 . . 85.54(7) yes
C1 O1 Mn1 . . 132.47(16) ?
C2 O3 Mn1 . . 121.23(15) ?
C2 O4 Mn1 . 4_575 134.94(15) ?
C5 O5 C8 . . 96.01(16) ?
C5 O5 Mn1 . . 115.58(13) ?
C8 O5 Mn1 . . 110.20(12) ?
C8a O5a C5a . . 96.0(2) ?
C9 N1 C13 . . 118.5(2) ?
C9 N1 Mn1 . . 123.72(18) ?
C13 N1 Mn1 . . 117.72(17) ?
C18 N2 C14 . . 118.6(2) ?
C18 N2 Mn1 . . 124.32(18) ?
C14 N2 Mn1 . . 117.06(17) ?
O2 C1 O1 . . 122.6(2) ?
O2 C1 C4 . . 118.5(2) ?
O1 C1 C4 . . 118.7(2) ?
O4 C2 O3 . . 123.0(2) ?
O4 C2 C3 . . 118.1(2) ?
O3 C2 C3 . . 118.9(2) ?
C2 C3 C8 . . 112.49(19) ?
C2 C3 C4 . . 114.10(18) ?
C8 C3 C4 . . 101.48(17) ?
C1 C4 C5 . . 110.62(19) ?
C1 C4 C3 . . 116.65(18) ?
C5 C4 C3 . . 100.36(18) ?
O5 C5 C6 . . 102.9(2) ?
O5 C5 C4 . . 102.69(17) ?
C6 C5 C4 . . 109.6(2) ?
C5 C6 C7 . . 101.61(19) ?
C8 C7 C6 . . 101.4(2) ?
O5 C8 C3 . . 102.52(17) ?
O5 C8 C7 . . 102.76(19) ?
C3 C8 C7 . . 109.0(2) ?
O2a C1a O1a . . 124.1(2) ?
O2a C1a C4a . . 123.2(2) ?
O1a C1a C4a . . 112.5(2) ?
O4a C2a O3a . . 120.1(3) ?
O4a C2a C3a . . 124.3(3) ?
O3a C2a C3a . . 115.6(3) ?
C2a C3a C8a . . 108.9(2) ?
C2a C3a C4a . . 115.7(2) ?
C8a C3a C4a . . 99.9(2) ?
C1a C4a C5a . . 114.0(2) ?
C1a C4a C3a . . 116.6(2) ?
C5a C4a C3a . . 101.6(2) ?
O5a C5a C6a . . 102.9(2) ?
O5a C5a C4a . . 103.1(2) ?
C6a C5a C4a . . 108.6(2) ?
C5a C6a C7a . . 100.4(2) ?
C8a C7a C6a . . 101.8(2) ?
O5a C8a C7a . . 103.5(2) ?
O5a C8a C3a . . 101.1(2) ?
C7a C8a C3a . . 111.2(2) ?
N1 C9 C10 . . 123.1(3) ?
C9 C10 C11 . . 118.9(3) ?
C10 C11 C12 . . 118.9(3) ?
C11 C12 C13 . . 119.7(3) ?
N1 C13 C12 . . 120.8(3) ?
N1 C13 C14 . . 115.9(2) ?
C12 C13 C14 . . 123.3(2) ?
N2 C14 C15 . . 120.2(3) ?
N2 C14 C13 . . 116.3(2) ?
C15 C14 C13 . . 123.5(2) ?
C16 C15 C14 . . 120.3(3) ?
C17 C16 C15 . . 119.2(3) ?
C16 C17 C18 . . 118.3(3) ?
N2 C18 C17 . . 123.4(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.0980(18) yes
Mn1 O4 4_576 2.1208(17) yes
Mn1 O3 . 2.1297(17) yes
Mn1 N1 . 2.236(2) yes
Mn1 N2 . 2.245(2) yes
Mn1 O5 . 2.4868(16) yes
O1 C1 . 1.264(3) yes
O2 C1 . 1.249(3) yes
O3 C2 . 1.262(3) yes
O4 C2 . 1.262(3) yes
O4 Mn1 4_575 2.1208(17) ?
O5 C5 . 1.452(3) ?
O5 C8 . 1.456(3) ?
O1a C1a . 1.306(3) yes
O2a C1a . 1.224(3) yes
O3a C2a . 1.325(4) yes
O4a C2a . 1.201(4) yes
O5a C8a . 1.435(3) ?
O5a C5a . 1.439(4) ?
N1 C9 . 1.338(3) ?
N1 C13 . 1.348(3) ?
N2 C18 . 1.336(3) ?
N2 C14 . 1.351(3) ?
C1 C4 . 1.525(3) ?
C2 C3 . 1.525(3) ?
C3 C8 . 1.536(3) ?
C3 C4 . 1.578(3) ?
C4 C5 . 1.543(3) ?
C5 C6 . 1.531(3) ?
C6 C7 . 1.549(4) ?
C7 C8 . 1.535(3) ?
C1a C4a . 1.508(3) ?
C2a C3a . 1.520(4) ?
C3a C8a . 1.544(4) ?
C3a C4a . 1.552(3) ?
C4a C5a . 1.539(4) ?
C5a C6a . 1.529(4) ?
C6a C7a . 1.547(4) ?
C7a C8a . 1.529(4) ?
C9 C10 . 1.375(4) ?
C10 C11 . 1.371(5) ?
C11 C12 . 1.379(5) ?
C12 C13 . 1.395(3) ?
C13 C14 . 1.478(4) ?
C14 C15 . 1.396(4) ?
C15 C16 . 1.374(5) ?
C16 C17 . 1.367(5) ?
C17 C18 . 1.383(4) ?
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O4 Mn1 O1 C1 4_576 -143.9(2) ?
O3 Mn1 O1 C1 . -47.9(2) ?
N1 Mn1 O1 C1 . 116.5(2) ?
N2 Mn1 O1 C1 . 66.2(4) ?
O5 Mn1 O1 C1 . 34.1(2) ?
O1 Mn1 O3 C2 . 30.20(18) ?
O4 Mn1 O3 C2 4_576 131.19(18) ?
N1 Mn1 O3 C2 . -79.6(3) ?
N2 Mn1 O3 C2 . -135.19(18) ?
O5 Mn1 O3 C2 . -50.89(18) ?
O1 Mn1 O5 C5 . 9.46(14) ?
O4 Mn1 O5 C5 4_576 147.0(12) ?
O3 Mn1 O5 C5 . 99.09(15) ?
N1 Mn1 O5 C5 . -88.79(15) ?
N2 Mn1 O5 C5 . -162.16(15) ?
O1 Mn1 O5 C8 . -97.98(14) ?
O4 Mn1 O5 C8 4_576 39.6(12) ?
O3 Mn1 O5 C8 . -8.35(13) ?
N1 Mn1 O5 C8 . 163.77(14) ?
N2 Mn1 O5 C8 . 90.40(14) ?
O1 Mn1 N1 C9 . 11.8(2) ?
O4 Mn1 N1 C9 4_576 -90.5(2) ?
O3 Mn1 N1 C9 . 120.3(3) ?
N2 Mn1 N1 C9 . 179.1(2) ?
O5 Mn1 N1 C9 . 91.8(2) ?
O1 Mn1 N1 C13 . -167.03(17) ?
O4 Mn1 N1 C13 4_576 90.65(17) ?
O3 Mn1 N1 C13 . -58.5(3) ?
N2 Mn1 N1 C13 . 0.26(16) ?
O5 Mn1 N1 C13 . -87.02(17) ?
O1 Mn1 N2 C18 . -127.3(3) ?
O4 Mn1 N2 C18 4_576 82.2(2) ?
O3 Mn1 N2 C18 . -14.5(2) ?
N1 Mn1 N2 C18 . 179.7(2) ?
O5 Mn1 N2 C18 . -95.6(2) ?
O1 Mn1 N2 C14 . 52.7(4) ?
O4 Mn1 N2 C14 4_576 -97.75(17) ?
O3 Mn1 N2 C14 . 165.55(17) ?
N1 Mn1 N2 C14 . -0.25(16) ?
O5 Mn1 N2 C14 . 84.42(17) ?
Mn1 O1 C1 O2 . 165.06(19) ?
Mn1 O1 C1 C4 . -19.4(3) ?
Mn1 O4 C2 O3 4_575 -163.86(17) ?
Mn1 O4 C2 C3 4_575 16.1(3) ?
Mn1 O3 C2 O4 . -131.2(2) ?
Mn1 O3 C2 C3 . 48.9(3) ?
O4 C2 C3 C8 . -153.4(2) ?
O3 C2 C3 C8 . 26.6(3) ?
O4 C2 C3 C4 . 91.7(3) ?
O3 C2 C3 C4 . -88.4(3) ?
O2 C1 C4 C5 . 126.0(2) ?
O1 C1 C4 C5 . -49.7(3) ?
O2 C1 C4 C3 . -120.2(2) ?
O1 C1 C4 C3 . 64.1(3) ?
C2 C3 C4 C1 . 2.4(3) yes
C8 C3 C4 C1 . -118.8(2) ?
C2 C3 C4 C5 . 121.9(2) ?
C8 C3 C4 C5 . 0.7(2) ?
C8 O5 C5 C6 . -56.1(2) ?
Mn1 O5 C5 C6 . -171.89(14) ?
C8 O5 C5 C4 . 57.76(19) ?
Mn1 O5 C5 C4 . -58.04(19) ?
C1 C4 C5 O5 . 88.1(2) ?
C3 C4 C5 O5 . -35.7(2) ?
C1 C4 C5 C6 . -163.1(2) yes
C3 C4 C5 C6 . 73.2(2) ?
O5 C5 C6 C7 . 34.6(2) ?
C4 C5 C6 C7 . -74.1(2) ?
C5 C6 C7 C8 . -0.1(2) ?
C5 O5 C8 C3 . -57.07(19) ?
Mn1 O5 C8 C3 . 63.02(17) ?
C5 O5 C8 C7 . 56.0(2) ?
Mn1 O5 C8 C7 . 176.06(14) ?
C2 C3 C8 O5 . -87.9(2) ?
C4 C3 C8 O5 . 34.4(2) ?
C2 C3 C8 C7 . 163.7(2) yes
C4 C3 C8 C7 . -74.0(2) ?
C6 C7 C8 O5 . -34.4(2) ?
C6 C7 C8 C3 . 73.8(2) ?
O4a C2a C3a C8a . 103.8(4) ?
O3a C2a C3a C8a . -72.9(3) ?
O4a C2a C3a C4a . -7.7(4) ?
O3a C2a C3a C4a . 175.6(2) ?
O2a C1a C4a C5a . -5.2(4) ?
O1a C1a C4a C5a . 169.0(3) ?
O2a C1a C4a C3a . 112.7(3) ?
O1a C1a C4a C3a . -73.0(3) ?
C2a C3a C4a C1a . -14.9(3) yes
C8a C3a C4a C1a . -131.6(2) ?
C2a C3a C4a C5a . 109.5(2) ?
C8a C3a C4a C5a . -7.1(2) ?
C8a O5a C5a C6a . -57.4(2) ?
C8a O5a C5a C4a . 55.5(2) ?
C1a C4a C5a O5a . 97.2(2) ?
C3a C4a C5a O5a . -29.0(2) ?
C1a C4a C5a C6a . -154.1(2) yes
C3a C4a C5a C6a . 79.7(3) ?
O5a C5a C6a C7a . 37.2(3) ?
C4a C5a C6a C7a . -71.6(3) ?
C5a C6a C7a C8a . -3.2(3) ?
C5a O5a C8a C7a . 54.9(2) ?
C5a O5a C8a C3a . -60.3(2) ?
C6a C7a C8a O5a . -31.7(3) ?
C6a C7a C8a C3a . 76.0(3) ?
C2a C3a C8a O5a . -80.3(2) ?
C4a C3a C8a O5a . 41.4(2) ?
C2a C3a C8a C7a . 170.4(2) yes
C4a C3a C8a C7a . -67.9(3) ?
C13 N1 C9 C10 . -0.4(4) ?
Mn1 N1 C9 C10 . -179.2(2) ?
N1 C9 C10 C11 . -0.5(5) ?
C9 C10 C11 C12 . 0.6(5) ?
C10 C11 C12 C13 . 0.2(4) ?
C9 N1 C13 C12 . 1.2(4) ?
Mn1 N1 C13 C12 . -179.92(19) ?
C9 N1 C13 C14 . -179.1(2) ?
Mn1 N1 C13 C14 . -0.2(3) ?
C11 C12 C13 N1 . -1.1(4) ?
C11 C12 C13 C14 . 179.2(2) ?
C18 N2 C14 C15 . 1.4(4) ?
Mn1 N2 C14 C15 . -178.59(19) ?
C18 N2 C14 C13 . -179.8(2) ?
Mn1 N2 C14 C13 . 0.2(3) ?
N1 C13 C14 N2 . 0.0(3) ?
C12 C13 C14 N2 . 179.7(2) ?
N1 C13 C14 C15 . 178.8(2) ?
C12 C13 C14 C15 . -1.6(4) ?
N2 C14 C15 C16 . -1.3(4) ?
C13 C14 C15 C16 . 180.0(2) ?
C14 C15 C16 C17 . 0.4(4) ?
C15 C16 C17 C18 . 0.4(5) ?
C14 N2 C18 C17 . -0.7(4) ?
Mn1 N2 C18 C17 . 179.4(2) ?
C16 C17 C18 N2 . -0.2(5) ?