#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/41/2224155.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_2224155
loop_
_publ_author_name
'Cong, Fang-Di'
'Yu, Feng-Yang'
'Wei, Zhen'
'Ng, Seik Weng'
_publ_section_title
Poly[aquabis(μ₄-naphthalene-1,4-dicarboxylato)(1,10-phenanthroline-5,6-dione)dimanganese(II)]
_journal_coeditor_code           CI2963
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1543
_journal_paper_doi               10.1107/S1600536809046388
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 (C12 H6 O4)2 (C12 H6 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C36 H20 Mn2 N2 O11'
_chemical_formula_sum            'C36 H20 Mn2 N2 O11'
_chemical_formula_weight         766.42
_chemical_name_systematic
;
Poly[aquabis(μ₄-naphthalene-1,4-dicarboxylato)(1,10-phenanthroline-
5,6-dione)dimanganese(II)]
;
_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                 101.7810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4393(8)
_cell_length_b                   19.2477(18)
_cell_length_c                   19.2504(19)
_cell_measurement_reflns_used    5446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.1
_cell_volume                     3061.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16986
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_correction_T_min  0.7938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+0.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4853
_reflns_number_total             6015
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2963.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224155
_cod_database_fobs_code          2224155
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_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.67563(4) 0.723418(17) 0.635261(16) 0.02973(10) Uani d . 1 . .
Mn Mn2 0.32185(4) 0.688473(16) 0.694983(16) 0.02825(10) Uani d . 1 . .
O O1 0.49411(18) 0.71363(9) 0.54284(8) 0.0435(4) Uani d . 1 . .
O O2 0.2654(2) 0.69971(10) 0.58282(8) 0.0491(4) Uani d . 1 . .
O O3 0.09036(18) 0.76369(9) 0.19849(8) 0.0381(4) Uani d . 1 . .
O O4 -0.14651(18) 0.76639(9) 0.23115(8) 0.0448(4) Uani d . 1 . .
O O5 0.55827(18) 0.64436(7) 0.68920(9) 0.0371(4) Uani d . 1 . .
O O6 0.7185(2) 0.59280(10) 0.63001(11) 0.0591(5) Uani d . 1 . .
O O7 0.4054(2) 0.32857(10) 0.84788(10) 0.0574(5) Uani d . 1 . .
O O8 0.5400(2) 0.27848(8) 0.77449(11) 0.0557(5) Uani d . 1 . .
O O9 0.0460(3) 0.40503(13) 0.83873(16) 0.1069(9) Uani d . 1 . .
O O10 0.2619(3) 0.45832(15) 0.95212(15) 0.1063(10) Uani d . 1 . .
O O1W 0.8607(2) 0.75106(16) 0.57777(10) 0.0787(7) Uani d D 1 . .
H H1W1 0.949(3) 0.754(2) 0.6082(16) 0.118 Uiso d D 1 . .
H H1W2 0.851(4) 0.7853(14) 0.5499(17) 0.118 Uiso d D 1 . .
N N1 0.1895(2) 0.58539(10) 0.69258(11) 0.0396(5) Uani d . 1 . .
N N2 0.3748(2) 0.64538(10) 0.80699(10) 0.0356(4) Uani d . 1 . .
C C1 0.3440(3) 0.71125(12) 0.53511(11) 0.0334(5) Uani d . 1 . .
C C2 0.2493(2) 0.72461(11) 0.46106(11) 0.0306(5) Uani d . 1 . .
C C3 0.2775(3) 0.68379(11) 0.40590(11) 0.0328(5) Uani d . 1 . .
H H3 0.3502 0.6470 0.4151 0.039 Uiso calc R 1 . .
C C4 0.1973(2) 0.69744(11) 0.33599(11) 0.0303(5) Uani d . 1 . .
H H4 0.2198 0.6703 0.2993 0.036 Uiso calc R 1 . .
C C5 0.0864(2) 0.74994(12) 0.32073(10) 0.0291(5) Uani d . 1 . .
C C6 0.0551(2) 0.79415(12) 0.37652(11) 0.0312(5) Uani d . 1 . .
C C7 0.1407(2) 0.78174(11) 0.44707(11) 0.0310(5) Uani d . 1 . .
C C8 0.1222(3) 0.82974(13) 0.50106(12) 0.0406(6) Uani d . 1 . .
H H8 0.1785 0.8225 0.5473 0.049 Uiso calc R 1 . .
C C9 0.0237(3) 0.88607(14) 0.48629(14) 0.0512(7) Uani d . 1 . .
H H9 0.0149 0.9174 0.5221 0.061 Uiso calc R 1 . .
C C10 -0.0644(3) 0.89695(15) 0.41734(14) 0.0543(7) Uani d . 1 . .
H H10 -0.1336 0.9349 0.4079 0.065 Uiso calc R 1 . .
C C11 -0.0502(3) 0.85250(13) 0.36358(13) 0.0434(6) Uani d . 1 . .
H H11 -0.1099 0.8605 0.3181 0.052 Uiso calc R 1 . .
C C12 0.0036(3) 0.76148(11) 0.24480(11) 0.0303(5) Uani d . 1 . .
C C13 0.6211(3) 0.58948(11) 0.66943(12) 0.0335(5) Uani d . 1 . .
C C14 0.5764(3) 0.52226(11) 0.69999(12) 0.0352(5) Uani d . 1 . .
C C15 0.6256(3) 0.51188(12) 0.77124(13) 0.0437(6) Uani d . 1 . .
H H15 0.6830 0.5467 0.7990 0.052 Uiso calc R 1 . .
C C16 0.5917(3) 0.44982(12) 0.80367(13) 0.0410(6) Uani d . 1 . .
H H16 0.6303 0.4433 0.8520 0.049 Uiso calc R 1 . .
C C17 0.5020(3) 0.39879(11) 0.76437(12) 0.0341(5) Uani d . 1 . .
C C18 0.4411(3) 0.40882(11) 0.69041(12) 0.0342(5) Uani d . 1 . .
C C19 0.4819(3) 0.47085(11) 0.65730(12) 0.0347(5) Uani d . 1 . .
C C20 0.4218(3) 0.47993(14) 0.58366(13) 0.0462(6) Uani d . 1 . .
H H20 0.4474 0.5201 0.5614 0.055 Uiso calc R 1 . .
C C21 0.3261(3) 0.43017(15) 0.54474(14) 0.0551(7) Uani d . 1 . .
H H21 0.2903 0.4361 0.4961 0.066 Uiso calc R 1 . .
C C22 0.2825(3) 0.37081(15) 0.57776(15) 0.0556(7) Uani d . 1 . .
H H22 0.2150 0.3381 0.5510 0.067 Uiso calc R 1 . .
C C23 0.3369(3) 0.35979(13) 0.64828(14) 0.0461(6) Uani d . 1 . .
H H23 0.3058 0.3199 0.6693 0.055 Uiso calc R 1 . .
C C24 0.4799(3) 0.33048(12) 0.79864(13) 0.0393(5) Uani d . 1 . .
C C25 0.0982(3) 0.55711(14) 0.63501(15) 0.0518(7) Uani d . 1 . .
H H25 0.0897 0.5800 0.5919 0.062 Uiso calc R 1 . .
C C26 0.0150(3) 0.49487(16) 0.63629(19) 0.0671(9) Uani d . 1 . .
H H26 -0.0466 0.4762 0.5949 0.081 Uiso calc R 1 . .
C C27 0.0261(4) 0.46209(15) 0.6996(2) 0.0687(9) Uani d . 1 . .
H H27 -0.0283 0.4204 0.7019 0.082 Uiso calc R 1 . .
C C28 0.1182(3) 0.49066(13) 0.76087(17) 0.0523(7) Uani d . 1 . .
C C29 0.1999(3) 0.55246(11) 0.75504(13) 0.0383(5) Uani d . 1 . .
C C30 0.1294(4) 0.45708(16) 0.8302(2) 0.0719(10) Uani d . 1 . .
C C31 0.2429(3) 0.48801(17) 0.89331(19) 0.0677(9) Uani d . 1 . .
C C32 0.3262(3) 0.55354(14) 0.88447(15) 0.0497(7) Uani d . 1 . .
C C33 0.3028(3) 0.58499(12) 0.81738(13) 0.0377(5) Uani d . 1 . .
C C34 0.4268(4) 0.58562(17) 0.94055(15) 0.0600(8) Uani d . 1 . .
H H34 0.4424 0.5663 0.9857 0.072 Uiso calc R 1 . .
C C35 0.5043(3) 0.64632(16) 0.92973(14) 0.0558(7) Uani d . 1 . .
H H35 0.5750 0.6679 0.9668 0.067 Uiso calc R 1 . .
C C36 0.4743(3) 0.67442(13) 0.86218(13) 0.0436(6) Uani d . 1 . .
H H36 0.5261 0.7156 0.8548 0.052 Uiso calc R 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'
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_676 178.03(6) ?
O1 Mn1 O1W . . 93.82(7) ?
O4 Mn1 O1W 4_676 . 88.06(7) ?
O1 Mn1 O7 . 2_656 90.73(7) ?
O4 Mn1 O7 4_676 2_656 88.43(7) ?
O1W Mn1 O7 . 2_656 97.43(10) ?
O1 Mn1 O5 . . 90.97(6) ?
O4 Mn1 O5 4_676 . 87.72(6) ?
O1W Mn1 O5 . . 149.28(9) ?
O7 Mn1 O5 2_656 . 112.85(6) ?
O8 Mn2 O2 2_656 . 101.33(7) ?
O8 Mn2 O3 2_656 4_576 95.33(7) ?
O2 Mn2 O3 . 4_576 88.39(6) ?
O8 Mn2 O5 2_656 . 82.81(7) ?
O2 Mn2 O5 . . 90.31(6) ?
O3 Mn2 O5 4_576 . 177.48(6) ?
O8 Mn2 N2 2_656 . 92.59(7) ?
O2 Mn2 N2 . . 164.37(7) ?
O3 Mn2 N2 4_576 . 97.43(6) ?
O5 Mn2 N2 . . 84.37(6) ?
O8 Mn2 N1 2_656 . 165.15(8) ?
O2 Mn2 N1 . . 93.49(7) ?
O3 Mn2 N1 4_576 . 85.94(7) ?
O5 Mn2 N1 . . 96.29(6) ?
N2 Mn2 N1 . . 72.58(7) ?
C1 O1 Mn1 . . 130.60(14) ?
C1 O2 Mn2 . . 135.86(15) ?
C12 O3 Mn2 . 4_575 133.60(14) ?
C12 O4 Mn1 . 4_475 134.03(14) ?
C13 O5 Mn1 . . 100.28(13) ?
C13 O5 Mn2 . . 140.78(14) ?
Mn1 O5 Mn2 . . 105.04(6) ?
C24 O7 Mn1 . 2_646 111.36(16) ?
C24 O8 Mn2 . 2_646 142.85(18) ?
Mn1 O1W H1W1 . . 107(3) ?
Mn1 O1W H1W2 . . 122(3) ?
H1W1 O1W H1W2 . . 110.1(17) ?
C25 N1 C29 . . 118.2(2) ?
C25 N1 Mn2 . . 124.95(18) ?
C29 N1 Mn2 . . 116.78(15) ?
C36 N2 C33 . . 118.2(2) ?
C36 N2 Mn2 . . 124.99(16) ?
C33 N2 Mn2 . . 116.75(15) ?
O1 C1 O2 . . 126.5(2) ?
O1 C1 C2 . . 115.88(18) ?
O2 C1 C2 . . 117.64(19) ?
C3 C2 C7 . . 120.04(19) ?
C3 C2 C1 . . 119.28(19) ?
C7 C2 C1 . . 120.53(19) ?
C2 C3 C4 . . 120.4(2) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 121.3(2) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.96(19) ?
C4 C5 C12 . . 118.68(19) ?
C6 C5 C12 . . 121.32(19) ?
C7 C6 C11 . . 118.5(2) ?
C7 C6 C5 . . 118.63(19) ?
C11 C6 C5 . . 122.7(2) ?
C6 C7 C2 . . 119.54(19) ?
C6 C7 C8 . . 118.6(2) ?
C2 C7 C8 . . 121.8(2) ?
C9 C8 C7 . . 121.2(2) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 120.1(2) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C11 C10 C9 . . 120.9(2) ?
C11 C10 H10 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
C10 C11 C6 . . 120.7(2) ?
C10 C11 H11 . . 119.7 ?
C6 C11 H11 . . 119.7 ?
O4 C12 O3 . . 124.03(19) ?
O4 C12 C5 . . 117.92(18) ?
O3 C12 C5 . . 118.02(18) ?
O6 C13 O5 . . 120.8(2) ?
O6 C13 C14 . . 122.7(2) ?
O5 C13 C14 . . 116.39(19) ?
C15 C14 C19 . . 119.9(2) ?
C15 C14 C13 . . 118.1(2) ?
C19 C14 C13 . . 122.0(2) ?
C14 C15 C16 . . 121.6(2) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C17 C16 C15 . . 120.3(2) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.0(2) ?
C16 C17 C24 . . 119.4(2) ?
C18 C17 C24 . . 120.4(2) ?
C17 C18 C23 . . 122.3(2) ?
C17 C18 C19 . . 119.3(2) ?
C23 C18 C19 . . 118.5(2) ?
C20 C19 C14 . . 122.5(2) ?
C20 C19 C18 . . 118.7(2) ?
C14 C19 C18 . . 118.8(2) ?
C21 C20 C19 . . 120.7(2) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
C20 C21 C22 . . 120.3(3) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C23 C22 C21 . . 121.2(3) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C18 . . 120.6(3) ?
C22 C23 H23 . . 119.7 ?
C18 C23 H23 . . 119.7 ?
O7 C24 O8 . . 124.5(2) ?
O7 C24 C17 . . 119.4(2) ?
O8 C24 C17 . . 116.1(2) ?
N1 C25 C26 . . 123.1(3) ?
N1 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C27 C26 C25 . . 118.2(3) ?
C27 C26 H26 . . 120.9 ?
C25 C26 H26 . . 120.9 ?
C26 C27 C28 . . 120.2(3) ?
C26 C27 H27 . . 119.9 ?
C28 C27 H27 . . 119.9 ?
C27 C28 C29 . . 118.1(3) ?
C27 C28 C30 . . 121.3(3) ?
C29 C28 C30 . . 120.6(3) ?
N1 C29 C28 . . 122.1(2) ?
N1 C29 C33 . . 116.7(2) ?
C28 C29 C33 . . 121.2(2) ?
O9 C30 C28 . . 122.4(4) ?
O9 C30 C31 . . 119.5(3) ?
C28 C30 C31 . . 118.1(3) ?
O10 C31 C32 . . 121.4(3) ?
O10 C31 C30 . . 119.5(3) ?
C32 C31 C30 . . 119.1(3) ?
C34 C32 C33 . . 118.5(3) ?
C34 C32 C31 . . 121.8(3) ?
C33 C32 C31 . . 119.7(3) ?
N2 C33 C32 . . 121.8(2) ?
N2 C33 C29 . . 117.1(2) ?
C32 C33 C29 . . 121.1(2) ?
C35 C34 C32 . . 119.9(2) ?
C35 C34 H34 . . 120.0 ?
C32 C34 H34 . . 120.0 ?
C34 C35 C36 . . 118.2(3) ?
C34 C35 H35 . . 120.9 ?
C36 C35 H35 . . 120.9 ?
N2 C36 C35 . . 123.3(3) ?
N2 C36 H36 . . 118.3 ?
C35 C36 H36 . . 118.3 ?
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 . 2.106(2) yes
Mn1 O4 4_676 2.137(2) yes
Mn1 O5 . 2.190(2) yes
Mn1 O6 . 2.545(2) yes
Mn1 O7 2_656 2.182(2) yes
Mn1 O1W . 2.157(2) yes
Mn2 O2 . 2.125(2) yes
Mn2 O3 4_576 2.173(2) yes
Mn2 O5 . 2.192(2) yes
Mn2 O8 2_656 2.104(2) yes
Mn2 N1 . 2.273(2) yes
Mn2 N2 . 2.268(2) yes
O1 C1 . 1.246(3) ?
O2 C1 . 1.258(3) ?
O3 C12 . 1.265(2) ?
O3 Mn2 4_575 2.1733(15) ?
O4 C12 . 1.244(3) ?
O4 Mn1 4_475 2.1371(15) ?
O5 C13 . 1.274(3) ?
O6 C13 . 1.229(3) ?
O7 C24 . 1.240(3) ?
O7 Mn1 2_646 2.1818(18) ?
O8 C24 . 1.254(3) ?
O8 Mn2 2_646 2.1039(17) ?
O9 C30 . 1.254(4) ?
O10 C31 . 1.249(4) ?
O1W H1W1 . 0.852(10) ?
O1W H1W2 . 0.844(10) ?
N1 C25 . 1.330(3) ?
N1 C29 . 1.346(3) ?
N2 C36 . 1.335(3) ?
N2 C33 . 1.346(3) ?
C1 C2 . 1.507(3) ?
C2 C3 . 1.380(3) ?
C2 C7 . 1.421(3) ?
C3 C4 . 1.403(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.367(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.436(3) ?
C5 C12 . 1.502(3) ?
C6 C7 . 1.422(3) ?
C6 C11 . 1.422(3) ?
C7 C8 . 1.423(3) ?
C8 C9 . 1.361(4) ?
C8 H8 . 0.93 ?
C9 C10 . 1.398(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.367(3) ?
C10 H10 . 0.93 ?
C11 H11 . 0.93 ?
C13 C14 . 1.501(3) ?
C14 C15 . 1.364(3) ?
C14 C19 . 1.422(3) ?
C15 C16 . 1.404(3) ?
C15 H15 . 0.93 ?
C16 C17 . 1.370(3) ?
C16 H16 . 0.93 ?
C17 C18 . 1.425(3) ?
C17 C24 . 1.500(3) ?
C18 C23 . 1.425(3) ?
C18 C19 . 1.428(3) ?
C19 C20 . 1.416(3) ?
C20 C21 . 1.373(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.393(4) ?
C21 H21 . 0.93 ?
C22 C23 . 1.358(4) ?
C22 H22 . 0.93 ?
C23 H23 . 0.93 ?
C25 C26 . 1.392(4) ?
C25 H25 . 0.93 ?
C26 C27 . 1.359(5) ?
C26 H26 . 0.93 ?
C27 C28 . 1.387(4) ?
C27 H27 . 0.93 ?
C28 C29 . 1.391(3) ?
C28 C30 . 1.469(4) ?
C29 C33 . 1.470(3) ?
C30 C31 . 1.507(5) ?
C31 C32 . 1.471(4) ?
C32 C34 . 1.376(4) ?
C32 C33 . 1.403(3) ?
C34 C35 . 1.375(4) ?
C34 H34 . 0.93 ?
C35 C36 . 1.383(4) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
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
_geom_hbond_publ_flag
O1W H1W1 O3 4_676 0.850(10) 1.93(2) 2.720(2) 155(3) no
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1w Mn1 O1 C1 . . . . -164.4(2) ?
O7 Mn1 O1 C1 2_656 . . . -66.9(2) ?
O5 Mn1 O1 C1 . . . . 46.0(2) ?
O8 Mn2 O2 C1 2_656 . . . 51.2(3) ?
O3 Mn2 O2 C1 4_576 . . . 146.4(2) ?
O5 Mn2 O2 C1 . . . . -31.5(2) ?
N2 Mn2 O2 C1 . . . . -101.3(3) ?
N1 Mn2 O2 C1 . . . . -127.8(2) ?
O1 Mn1 O5 C13 . . . . 86.84(14) ?
O4 Mn1 O5 C13 4_676 . . . -94.63(14) ?
O1w Mn1 O5 C13 . . . . -12.3(2) ?
O7 Mn1 O5 C13 2_656 . . . 178.04(13) ?
O1 Mn1 O5 Mn2 . . . . -62.92(7) ?
O4 Mn1 O5 Mn2 4_676 . . . 115.60(7) ?
O1w Mn1 O5 Mn2 . . . . -162.08(11) ?
O7 Mn1 O5 Mn2 2_656 . . . 28.27(10) ?
O8 Mn2 O5 C13 2_656 . . . -172.7(2) ?
O2 Mn2 O5 C13 . . . . -71.3(2) ?
N2 Mn2 O5 C13 . . . . 94.0(2) ?
N1 Mn2 O5 C13 . . . . 22.2(2) ?
O8 Mn2 O5 Mn1 2_656 . . . -44.29(8) ?
O2 Mn2 O5 Mn1 . . . . 57.10(8) ?
N2 Mn2 O5 Mn1 . . . . -137.63(8) ?
N1 Mn2 O5 Mn1 . . . . 150.64(7) ?
O8 Mn2 N1 C25 2_656 . . . 176.3(3) ?
O2 Mn2 N1 C25 . . . . -7.4(2) ?
O3 Mn2 N1 C25 4_576 . . . 80.76(19) ?
O5 Mn2 N1 C25 . . . . -98.1(2) ?
N2 Mn2 N1 C25 . . . . 179.9(2) ?
O8 Mn2 N1 C29 2_656 . . . -0.9(4) ?
O2 Mn2 N1 C29 . . . . 175.46(16) ?
O3 Mn2 N1 C29 4_576 . . . -96.40(16) ?
O5 Mn2 N1 C29 . . . . 84.77(16) ?
N2 Mn2 N1 C29 . . . . 2.70(15) ?
O8 Mn2 N2 C36 2_656 . . . -4.72(19) ?
O2 Mn2 N2 C36 . . . . 148.4(2) ?
O3 Mn2 N2 C36 4_576 . . . -100.44(18) ?
O5 Mn2 N2 C36 . . . . 77.79(18) ?
N1 Mn2 N2 C36 . . . . 176.2(2) ?
O8 Mn2 N2 C33 2_656 . . . 177.08(15) ?
O2 Mn2 N2 C33 . . . . -29.8(3) ?
O3 Mn2 N2 C33 4_576 . . . 81.36(15) ?
O5 Mn2 N2 C33 . . . . -100.41(15) ?
N1 Mn2 N2 C33 . . . . -1.99(14) ?
Mn1 O1 C1 O2 . . . . -16.1(4) ?
Mn1 O1 C1 C2 . . . . 163.06(14) ?
Mn2 O2 C1 O1 . . . . 7.0(4) ?
Mn2 O2 C1 C2 . . . . -172.07(16) ?
O1 C1 C2 C3 . . . . 56.6(3) ?
O2 C1 C2 C3 . . . . -124.2(2) ?
O1 C1 C2 C7 . . . . -118.8(2) ?
O2 C1 C2 C7 . . . . 60.4(3) ?
C7 C2 C3 C4 . . . . -1.2(3) ?
C1 C2 C3 C4 . . . . -176.65(19) ?
C2 C3 C4 C5 . . . . -1.8(3) ?
C3 C4 C5 C6 . . . . 2.5(3) ?
C3 C4 C5 C12 . . . . -179.48(19) ?
C4 C5 C6 C7 . . . . -0.3(3) ?
C12 C5 C6 C7 . . . . -178.25(19) ?
C4 C5 C6 C11 . . . . 175.6(2) ?
C12 C5 C6 C11 . . . . -2.4(3) ?
C11 C6 C7 C2 . . . . -178.6(2) ?
C5 C6 C7 C2 . . . . -2.6(3) ?
C11 C6 C7 C8 . . . . -2.4(3) ?
C5 C6 C7 C8 . . . . 173.62(19) ?
C3 C2 C7 C6 . . . . 3.4(3) ?
C1 C2 C7 C6 . . . . 178.75(19) ?
C3 C2 C7 C8 . . . . -172.7(2) ?
C1 C2 C7 C8 . . . . 2.6(3) ?
C6 C7 C8 C9 . . . . 0.7(3) ?
C2 C7 C8 C9 . . . . 176.8(2) ?
C7 C8 C9 C10 . . . . 1.3(4) ?
C8 C9 C10 C11 . . . . -1.6(4) ?
C9 C10 C11 C6 . . . . -0.1(4) ?
C7 C6 C11 C10 . . . . 2.2(4) ?
C5 C6 C11 C10 . . . . -173.7(2) ?
Mn1 O4 C12 O3 4_475 . . . 2.2(4) ?
Mn1 O4 C12 C5 4_475 . . . -175.79(15) ?
Mn2 O3 C12 O4 4_575 . . . 139.82(19) ?
Mn2 O3 C12 C5 4_575 . . . -42.2(3) ?
C4 C5 C12 O4 . . . . 130.1(2) ?
C6 C5 C12 O4 . . . . -51.9(3) ?
C4 C5 C12 O3 . . . . -48.0(3) ?
C6 C5 C12 O3 . . . . 130.0(2) ?
Mn1 O5 C13 O6 . . . . -0.3(3) ?
Mn2 O5 C13 O6 . . . . 129.4(2) ?
Mn1 O5 C13 C14 . . . . 176.44(16) ?
Mn2 O5 C13 C14 . . . . -53.8(3) ?
O6 C13 C14 C15 . . . . 111.3(3) ?
O5 C13 C14 C15 . . . . -65.5(3) ?
O6 C13 C14 C19 . . . . -70.4(3) ?
O5 C13 C14 C19 . . . . 112.9(2) ?
C19 C14 C15 C16 . . . . 3.0(4) ?
C13 C14 C15 C16 . . . . -178.6(2) ?
C14 C15 C16 C17 . . . . -2.5(4) ?
C15 C16 C17 C18 . . . . -0.7(3) ?
C15 C16 C17 C24 . . . . 174.5(2) ?
C16 C17 C18 C23 . . . . -175.0(2) ?
C24 C17 C18 C23 . . . . 9.8(3) ?
C16 C17 C18 C19 . . . . 3.3(3) ?
C24 C17 C18 C19 . . . . -171.9(2) ?
C15 C14 C19 C20 . . . . 177.4(2) ?
C13 C14 C19 C20 . . . . -0.9(3) ?
C15 C14 C19 C18 . . . . -0.3(3) ?
C13 C14 C19 C18 . . . . -178.62(19) ?
C17 C18 C19 C20 . . . . 179.5(2) ?
C23 C18 C19 C20 . . . . -2.2(3) ?
C17 C18 C19 C14 . . . . -2.8(3) ?
C23 C18 C19 C14 . . . . 175.6(2) ?
C14 C19 C20 C21 . . . . -177.6(2) ?
C18 C19 C20 C21 . . . . 0.0(3) ?
C19 C20 C21 C22 . . . . 2.0(4) ?
C20 C21 C22 C23 . . . . -1.9(4) ?
C21 C22 C23 C18 . . . . -0.3(4) ?
C17 C18 C23 C22 . . . . -179.4(2) ?
C19 C18 C23 C22 . . . . 2.3(3) ?
Mn1 O7 C24 O8 2_646 . . . -18.2(3) ?
Mn1 O7 C24 C17 2_646 . . . 161.82(17) ?
Mn2 O8 C24 O7 2_646 . . . -45.2(4) ?
Mn2 O8 C24 C17 2_646 . . . 134.8(2) ?
C16 C17 C24 O7 . . . . 64.1(3) ?
C18 C17 C24 O7 . . . . -120.7(3) ?
C16 C17 C24 O8 . . . . -115.9(3) ?
C18 C17 C24 O8 . . . . 59.3(3) ?
C29 N1 C25 C26 . . . . -0.8(4) ?
Mn2 N1 C25 C26 . . . . -177.9(2) ?
N1 C25 C26 C27 . . . . 0.9(4) ?
C25 C26 C27 C28 . . . . 0.1(5) ?
C26 C27 C28 C29 . . . . -1.2(4) ?
C26 C27 C28 C30 . . . . 178.7(3) ?
C25 N1 C29 C28 . . . . -0.4(3) ?
Mn2 N1 C29 C28 . . . . 177.00(17) ?
C25 N1 C29 C33 . . . . 179.6(2) ?
Mn2 N1 C29 C33 . . . . -3.1(2) ?
C27 C28 C29 N1 . . . . 1.3(4) ?
C30 C28 C29 N1 . . . . -178.5(2) ?
C27 C28 C29 C33 . . . . -178.6(2) ?
C30 C28 C29 C33 . . . . 1.6(4) ?
C27 C28 C30 O9 . . . . -6.6(5) ?
C29 C28 C30 O9 . . . . 173.2(3) ?
C27 C28 C30 C31 . . . . 174.9(3) ?
C29 C28 C30 C31 . . . . -5.2(4) ?
O9 C30 C31 O10 . . . . 5.6(5) ?
C28 C30 C31 O10 . . . . -175.9(3) ?
O9 C30 C31 C32 . . . . -173.1(3) ?
C28 C30 C31 C32 . . . . 5.4(4) ?
O10 C31 C32 C34 . . . . -1.0(4) ?
C30 C31 C32 C34 . . . . 177.7(3) ?
O10 C31 C32 C33 . . . . 179.5(3) ?
C30 C31 C32 C33 . . . . -1.9(4) ?
C36 N2 C33 C32 . . . . 1.9(3) ?
Mn2 N2 C33 C32 . . . . -179.80(17) ?
C36 N2 C33 C29 . . . . -177.2(2) ?
Mn2 N2 C33 C29 . . . . 1.2(2) ?
C34 C32 C33 N2 . . . . -0.5(3) ?
C31 C32 C33 N2 . . . . 179.1(2) ?
C34 C32 C33 C29 . . . . 178.5(2) ?
C31 C32 C33 C29 . . . . -1.9(3) ?
N1 C29 C33 N2 . . . . 1.3(3) ?
C28 C29 C33 N2 . . . . -178.8(2) ?
N1 C29 C33 C32 . . . . -177.8(2) ?
C28 C29 C33 C32 . . . . 2.2(3) ?
C33 C32 C34 C35 . . . . -1.4(4) ?
C31 C32 C34 C35 . . . . 179.0(2) ?
C32 C34 C35 C36 . . . . 1.8(4) ?
C33 N2 C36 C35 . . . . -1.4(3) ?
Mn2 N2 C36 C35 . . . . -179.60(18) ?
C34 C35 C36 N2 . . . . -0.4(4) ?
