#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/53/2235355.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_2235355
loop_
_publ_author_name
'Ji, Jun'
'Yang, Yuan-Fa'
'Wen, Yi-Hang'
_publ_section_title
;
 catena-Poly[[[diaqua(1,10-phenanthroline)manganese]-μ-3-[3-(carboxylatomethoxy)phenyl]acrylato]
 monohydrate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m912
_journal_page_last               m913
_journal_paper_doi               10.1107/S1600536812023896
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C11 H8 O5) (C12 H8 N2) (H2 O)2] , H2 O'
_chemical_formula_moiety         'C23 H20 Mn N2 O7, H2 O'
_chemical_formula_sum            'C23 H22 Mn N2 O8'
_chemical_formula_weight         509.37
_chemical_name_systematic
;
catena-Poly[[diaqua(1,10-phenanthroline)
manganese]-μ-3-[3-(carboxylatomethoxy)phenyl]acrylato] 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'
_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                 93.712(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8455(4)
_cell_length_b                   21.5944(7)
_cell_length_c                   8.2681(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.59
_cell_volume                     2288.68(13)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32833
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3716
_reflns_number_total             4749
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2356.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235355
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_type_symbol
_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_symmetry_multiplicity
C C1 0.30225(18) 0.17206(10) 0.3731(3) 0.0475(5) Uani d . 1 1
C C2 0.29999(18) 0.23603(10) 0.3655(3) 0.0476(5) Uani d . 1 1
H H2 0.3516 0.2588 0.4226 0.057 Uiso calc R 1 1
C C3 0.22127(18) 0.26696(10) 0.2732(3) 0.0483(5) Uani d . 1 1
C C4 0.1448(2) 0.23178(13) 0.1905(3) 0.0602(6) Uani d . 1 1
H H4 0.0917 0.2513 0.1278 0.072 Uiso calc R 1 1
C C5 0.1469(2) 0.16794(13) 0.2007(4) 0.0679(7) Uani d . 1 1
H H5 0.0942 0.1450 0.1465 0.081 Uiso calc R 1 1
C C6 0.2257(2) 0.13783(11) 0.2896(3) 0.0598(6) Uani d . 1 1
H H6 0.2274 0.0948 0.2933 0.072 Uiso calc R 1 1
C C7 0.3846(2) 0.08228(10) 0.4912(3) 0.0551(6) Uani d . 1 1
H H7A 0.3142 0.0692 0.5105 0.066 Uiso calc R 1 1
H H7B 0.4282 0.0733 0.5885 0.066 Uiso calc R 1 1
C C8 0.42315(18) 0.04390(11) 0.3518(3) 0.0481(5) Uani d . 1 1
C C9 0.21649(18) 0.33439(11) 0.2639(3) 0.0510(5) Uani d . 1 1
H H9 0.1681 0.3509 0.1872 0.061 Uiso calc R 1 1
C C10 0.27286(19) 0.37450(11) 0.3519(3) 0.0532(6) Uani d . 1 1
H H10 0.3202 0.3598 0.4327 0.064 Uiso calc R 1 1
C C11 0.2635(2) 0.44275(11) 0.3265(3) 0.0532(6) Uani d . 1 1
C C12 0.8386(2) 0.06615(14) -0.0461(4) 0.0743(8) Uani d . 1 1
H H12 0.8277 0.0236 -0.0436 0.089 Uiso calc R 1 1
C C13 0.9260(3) 0.08874(17) -0.1225(4) 0.0839(9) Uani d . 1 1
H H13 0.9721 0.0617 -0.1683 0.101 Uiso calc R 1 1
C C14 0.9410(2) 0.15085(16) -0.1275(4) 0.0753(8) Uani d . 1 1
H H14 0.9983 0.1667 -0.1771 0.090 Uiso calc R 1 1
C C15 0.87155(19) 0.19118(13) -0.0591(3) 0.0584(6) Uani d . 1 1
C C16 0.78703(17) 0.16457(11) 0.0156(3) 0.0488(5) Uani d . 1 1
C C17 0.8803(2) 0.25730(14) -0.0638(3) 0.0672(7) Uani d . 1 1
H H17 0.9364 0.2750 -0.1124 0.081 Uiso calc R 1 1
C C18 0.8103(2) 0.29410(13) -0.0002(3) 0.0664(7) Uani d . 1 1
H H18 0.8184 0.3368 -0.0056 0.080 Uiso calc R 1 1
C C19 0.72305(19) 0.26889(11) 0.0762(3) 0.0531(6) Uani d . 1 1
C C20 0.71149(17) 0.20406(10) 0.0847(3) 0.0452(5) Uani d . 1 1
C C21 0.6466(2) 0.30519(11) 0.1432(3) 0.0627(7) Uani d . 1 1
H H21 0.6516 0.3481 0.1407 0.075 Uiso calc R 1 1
C C22 0.5655(2) 0.27787(12) 0.2118(3) 0.0638(7) Uani d . 1 1
H H22 0.5141 0.3018 0.2556 0.077 Uiso calc R 1 1
C C23 0.5599(2) 0.21306(11) 0.2158(3) 0.0545(6) Uani d . 1 1
H H23 0.5042 0.1947 0.2639 0.065 Uiso calc R 1 1
Mn Mn1 0.62539(3) 0.071726(15) 0.14801(4) 0.04754(13) Uani d . 1 1
N N1 0.77147(16) 0.10253(9) 0.0220(2) 0.0554(5) Uani d . 1 1
N N2 0.63039(14) 0.17695(8) 0.1542(2) 0.0465(4) Uani d . 1 1
O O1 0.38426(13) 0.14746(7) 0.46548(19) 0.0546(4) Uani d . 1 1
O O2 0.48009(14) 0.06992(8) 0.2560(2) 0.0619(5) Uani d . 1 1
O O3 0.39735(14) -0.01191(7) 0.34978(19) 0.0587(4) Uani d . 1 1
O O4 0.18729(16) 0.46409(9) 0.2449(3) 0.0775(6) Uani d . 1 1
O O5 0.33793(14) 0.47531(7) 0.3879(2) 0.0547(4) Uani d . 1 1
O O1W 0.70675(16) 0.06432(8) 0.3947(2) 0.0615(5) Uani d D 1 1
H H1WA 0.674(2) 0.0477(14) 0.467(3) 0.092 Uiso d D 1 1
H H1WB 0.7569(19) 0.0409(14) 0.374(4) 0.092 Uiso d D 1 1
O O2W 0.53707(14) 0.07366(7) -0.0852(2) 0.0524(4) Uani d D 1 1
H H2WA 0.4737(14) 0.0643(13) -0.080(4) 0.079 Uiso d D 1 1
H H2WB 0.559(2) 0.0562(13) -0.165(3) 0.079 Uiso d D 1 1
O O3W 0.0161(11) 0.5474(5) 0.0875(16) 0.494(7) Uiso d . 1 1
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'
Mn Mn 0.3368 0.7283 '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'
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
O1 C1 C6 . . 124.7(2)
O1 C1 C2 . . 115.3(2)
C6 C1 C2 . . 120.0(2)
C1 C2 C3 . . 121.0(2)
C1 C2 H2 . . 119.5
C3 C2 H2 . . 119.5
C4 C3 C2 . . 118.2(2)
C4 C3 C9 . . 119.7(2)
C2 C3 C9 . . 122.1(2)
C5 C4 C3 . . 120.4(2)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
C6 C5 C4 . . 121.0(2)
C6 C5 H5 . . 119.5
C4 C5 H5 . . 119.5
C5 C6 C1 . . 119.4(2)
C5 C6 H6 . . 120.3
C1 C6 H6 . . 120.3
O1 C7 C8 . . 114.93(19)
O1 C7 H7A . . 108.5
C8 C7 H7A . . 108.5
O1 C7 H7B . . 108.5
C8 C7 H7B . . 108.5
H7A C7 H7B . . 107.5
O2 C8 O3 . . 126.3(2)
O2 C8 C7 . . 117.9(2)
O3 C8 C7 . . 115.8(2)
C10 C9 C3 . . 127.4(2)
C10 C9 H9 . . 116.3
C3 C9 H9 . . 116.3
C9 C10 C11 . . 122.4(2)
C9 C10 H10 . . 118.8
C11 C10 H10 . . 118.8
O4 C11 O5 . . 124.1(2)
O4 C11 C10 . . 119.8(2)
O5 C11 C10 . . 116.1(2)
N1 C12 C13 . . 123.1(3)
N1 C12 H12 . . 118.4
C13 C12 H12 . . 118.4
C14 C13 C12 . . 118.4(3)
C14 C13 H13 . . 120.8
C12 C13 H13 . . 120.8
C13 C14 C15 . . 120.6(3)
C13 C14 H14 . . 119.7
C15 C14 H14 . . 119.7
C14 C15 C16 . . 117.1(3)
C14 C15 C17 . . 124.0(2)
C16 C15 C17 . . 118.9(3)
N1 C16 C15 . . 122.7(2)
N1 C16 C20 . . 117.7(2)
C15 C16 C20 . . 119.5(2)
C18 C17 C15 . . 121.8(2)
C18 C17 H17 . . 119.1
C15 C17 H17 . . 119.1
C17 C18 C19 . . 121.0(2)
C17 C18 H18 . . 119.5
C19 C18 H18 . . 119.5
C21 C19 C20 . . 117.3(2)
C21 C19 C18 . . 123.5(2)
C20 C19 C18 . . 119.2(2)
N2 C20 C19 . . 122.4(2)
N2 C20 C16 . . 118.01(19)
C19 C20 C16 . . 119.5(2)
C22 C21 C19 . . 120.1(2)
C22 C21 H21 . . 120.0
C19 C21 H21 . . 120.0
C21 C22 C23 . . 119.1(3)
C21 C22 H22 . . 120.4
C23 C22 H22 . . 120.4
N2 C23 C22 . . 122.9(2)
N2 C23 H23 . . 118.6
C22 C23 H23 . . 118.6
O2 Mn1 O5 . 2_645 104.24(7)
O2 Mn1 O2W . . 87.18(7)
O5 Mn1 O2W 2_645 . 90.14(6)
O2 Mn1 O1W . . 89.24(7)
O5 Mn1 O1W 2_645 . 87.90(6)
O2W Mn1 O1W . . 175.37(7)
O2 Mn1 N2 . . 91.90(7)
O5 Mn1 N2 2_645 . 163.86(7)
O2W Mn1 N2 . . 90.76(6)
O1W Mn1 N2 . . 92.29(6)
O2 Mn1 N1 . . 163.93(7)
O5 Mn1 N1 2_645 . 91.42(7)
O2W Mn1 N1 . . 89.25(7)
O1W Mn1 N1 . . 94.99(7)
N2 Mn1 N1 . . 72.48(7)
C12 N1 C16 . . 118.0(2)
C12 N1 Mn1 . . 126.53(18)
C16 N1 Mn1 . . 115.43(15)
C23 N2 C20 . . 118.3(2)
C23 N2 Mn1 . . 125.40(16)
C20 N2 Mn1 . . 116.33(15)
C1 O1 C7 . . 117.52(19)
C8 O2 Mn1 . . 147.61(17)
C11 O5 Mn1 . 2_655 130.24(15)
Mn1 O1W H1WA . . 117(2)
Mn1 O1W H1WB . . 100(2)
H1WA O1W H1WB . . 108(2)
Mn1 O2W H2WA . . 114(2)
Mn1 O2W H2WB . . 121(2)
H2WA O2W H2WB . . 108(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.368(3)
C1 C6 . 1.379(3)
C1 C2 . 1.383(3)
C2 C3 . 1.397(3)
C2 H2 . 0.9300
C3 C4 . 1.386(3)
C3 C9 . 1.459(3)
C4 C5 . 1.381(4)
C4 H4 . 0.9300
C5 C6 . 1.375(4)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 O1 . 1.423(3)
C7 C8 . 1.528(3)
C7 H7A . 0.9700
C7 H7B . 0.9700
C8 O2 . 1.247(3)
C8 O3 . 1.250(3)
C9 C10 . 1.317(3)
C9 H9 . 0.9300
C10 C11 . 1.493(3)
C10 H10 . 0.9300
C11 O4 . 1.241(3)
C11 O5 . 1.267(3)
C12 N1 . 1.319(3)
C12 C13 . 1.410(4)
C12 H12 . 0.9300
C13 C14 . 1.356(4)
C13 H13 . 0.9300
C14 C15 . 1.393(4)
C14 H14 . 0.9300
C15 C16 . 1.406(3)
C15 C17 . 1.433(4)
C16 N1 . 1.356(3)
C16 C20 . 1.438(3)
C17 C18 . 1.333(4)
C17 H17 . 0.9300
C18 C19 . 1.429(4)
C18 H18 . 0.9300
C19 C21 . 1.398(4)
C19 C20 . 1.410(3)
C20 N2 . 1.355(3)
C21 C22 . 1.354(4)
C21 H21 . 0.9300
C22 C23 . 1.402(3)
C22 H22 . 0.9300
C23 N2 . 1.322(3)
C23 H23 . 0.9300
Mn1 O2 . 2.1209(17)
Mn1 O5 2_645 2.1594(16)
Mn1 O2W . 2.1731(17)
Mn1 O1W . 2.2364(19)
Mn1 N2 . 2.2738(18)
Mn1 N1 . 2.303(2)
O5 Mn1 2_655 2.1594(16)
O1W H1WA . 0.835(17)
O1W H1WB . 0.845(17)
O2W H2WA . 0.842(16)
O2W H2WB . 0.828(16)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2W H2WB O3 3_655 0.828(16) 1.915(17) 2.741(2) 176(3)
O2W H2WA O5 4_565 0.842(16) 1.945(19) 2.764(2) 164(3)
O1W H1WB O4 2_645 0.845(17) 2.08(2) 2.841(3) 150(3)
O1W H1WA O3 3_656 0.835(17) 1.977(17) 2.810(2) 176(3)
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_site_symmetry_4
_geom_torsion
O1 C1 C2 C3 . . 178.98(19)
C6 C1 C2 C3 . . -0.4(3)
C1 C2 C3 C4 . . 0.6(3)
C1 C2 C3 C9 . . 179.5(2)
C2 C3 C4 C5 . . 0.3(4)
C9 C3 C4 C5 . . -178.6(2)
C3 C4 C5 C6 . . -1.4(4)
C4 C5 C6 C1 . . 1.7(4)
O1 C1 C6 C5 . . 180.0(2)
C2 C1 C6 C5 . . -0.8(4)
O1 C7 C8 O2 . . 22.3(3)
O1 C7 C8 O3 . . -160.6(2)
C4 C3 C9 C10 . . 169.4(2)
C2 C3 C9 C10 . . -9.5(4)
C3 C9 C10 C11 . . 177.6(2)
C9 C10 C11 O4 . . 15.0(4)
C9 C10 C11 O5 . . -162.8(2)
N1 C12 C13 C14 . . -0.7(5)
C12 C13 C14 C15 . . -0.2(5)
C13 C14 C15 C16 . . 0.6(4)
C13 C14 C15 C17 . . -178.0(3)
C14 C15 C16 N1 . . -0.3(3)
C17 C15 C16 N1 . . 178.4(2)
C14 C15 C16 C20 . . -178.5(2)
C17 C15 C16 C20 . . 0.2(3)
C14 C15 C17 C18 . . 178.2(3)
C16 C15 C17 C18 . . -0.4(4)
C15 C17 C18 C19 . . 0.2(4)
C17 C18 C19 C21 . . -179.2(2)
C17 C18 C19 C20 . . 0.3(4)
C21 C19 C20 N2 . . 0.1(3)
C18 C19 C20 N2 . . -179.5(2)
C21 C19 C20 C16 . . 179.1(2)
C18 C19 C20 C16 . . -0.5(3)
N1 C16 C20 N2 . . 1.0(3)
C15 C16 C20 N2 . . 179.28(19)
N1 C16 C20 C19 . . -178.06(19)
C15 C16 C20 C19 . . 0.2(3)
C20 C19 C21 C22 . . -0.4(3)
C18 C19 C21 C22 . . 179.1(2)
C19 C21 C22 C23 . . 0.6(4)
C21 C22 C23 N2 . . -0.5(4)
C13 C12 N1 C16 . . 1.0(4)
C13 C12 N1 Mn1 . . 179.4(2)
C15 C16 N1 C12 . . -0.5(4)
C20 C16 N1 C12 . . 177.7(2)
C15 C16 N1 Mn1 . . -179.03(17)
C20 C16 N1 Mn1 . . -0.8(2)
O2 Mn1 N1 C12 . . -164.1(3)
O5 Mn1 N1 C12 2_645 . 3.1(2)
O2W Mn1 N1 C12 . . -87.0(2)
O1W Mn1 N1 C12 . . 91.1(2)
N2 Mn1 N1 C12 . . -178.1(3)
O2 Mn1 N1 C16 . . 14.3(4)
O5 Mn1 N1 C16 2_645 . -178.49(16)
O2W Mn1 N1 C16 . . 91.39(16)
O1W Mn1 N1 C16 . . -90.47(16)
N2 Mn1 N1 C16 . . 0.36(15)
C22 C23 N2 C20 . . 0.2(3)
C22 C23 N2 Mn1 . . -177.99(18)
C19 C20 N2 C23 . . 0.1(3)
C16 C20 N2 C23 . . -179.0(2)
C19 C20 N2 Mn1 . . 178.38(15)
C16 C20 N2 Mn1 . . -0.7(2)
O2 Mn1 N2 C23 . . 2.19(19)
O5 Mn1 N2 C23 2_645 . -177.5(2)
O2W Mn1 N2 C23 . . 89.39(18)
O1W Mn1 N2 C23 . . -87.13(19)
N1 Mn1 N2 C23 . . 178.4(2)
O2 Mn1 N2 C20 . . -175.99(15)
O5 Mn1 N2 C20 2_645 . 4.3(3)
O2W Mn1 N2 C20 . . -88.79(15)
O1W Mn1 N2 C20 . . 94.69(15)
N1 Mn1 N2 C20 . . 0.18(14)
C6 C1 O1 C7 . . -7.0(3)
C2 C1 O1 C7 . . 173.64(19)
C8 C7 O1 C1 . . 80.7(3)
O3 C8 O2 Mn1 . . -54.9(4)
C7 C8 O2 Mn1 . . 121.9(3)
O5 Mn1 O2 C8 2_645 . 37.3(3)
O2W Mn1 O2 C8 . . 126.8(3)
O1W Mn1 O2 C8 . . -50.3(3)
N2 Mn1 O2 C8 . . -142.6(3)
N1 Mn1 O2 C8 . . -155.9(3)
O4 C11 O5 Mn1 . 2_655 -9.6(4)
C10 C11 O5 Mn1 . 2_655 168.14(15)
