#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/04/2230496.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_2230496
loop_
_publ_author_name
'Ozaki, Noriaki'
'Yamada, Ryo'
'Nakabayashi, Koji'
'Ohkoshi, Shin-ichi'
_publ_section_title
;
 catena-Poly[[[tetrakis(cyanido-κC)tungstate(IV)]-di-μ-cyanido-κ⁴C:N-bis[diaqua(2,2'-bipyridyl-κ²N,N')manganese(II)]-di-μ-cyanido-κ⁴N:C]
 hexahydrate]
;
_journal_coeditor_code           TK2734
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m702
_journal_page_last               m703
_journal_paper_doi               10.1107/S1600536811012451
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn2 W (C N)8 (C10 H8 N2)2 (H2 O)4], 6H2 O'
_chemical_formula_moiety         'C28 H34 Mn2 N12 O10 W'
_chemical_formula_sum            'C28 H34 Mn2 N12 O10 W'
_chemical_formula_weight         992.40
_chemical_name_systematic
;
catena-Poly[[[tetrakis(cyanido-κC)tungstate(IV)]-di-μ-cyanido-
κ⁴C:N-bis[diaqua(2,2'-bipyridyl-
κ²N,N')manganese(II)]-di-μ-cyanido-κ⁴N:C]
hexahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.2130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6673(3)
_cell_length_b                   15.5511(4)
_cell_length_c                   21.4339(7)
_cell_measurement_reflns_used    28294
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3838.79(19)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2007)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2007)'
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and VESTA (Momma & Izumi, 2006)
;
_computing_publication_material
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33108
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.1353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.465
_refine_diff_density_min         -1.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8606
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+5.0172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                7342
_reflns_number_total             8606
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2734.cif
_cod_data_source_block           I
_cod_original_cell_volume        3838.78(18)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2230496
_cod_database_fobs_code          2230496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
W W1 0.810420(12) 0.888675(9) 0.224158(6) 0.01102(6) Uani d . 1 1 . .
Mn Mn1 0.45358(5) 1.11286(4) 0.17557(3) 0.01337(12) Uani d . 1 1 . .
Mn Mn2 0.47767(5) 0.64730(4) 0.15037(2) 0.01383(12) Uani d . 1 1 . .
O O1 0.4226(3) 1.0759(2) 0.27269(13) 0.0256(7) Uani d D 1 1 . .
H H1 0.487(2) 1.069(3) 0.2960(19) 0.031 Uiso d D 1 1 . .
H H2 0.390(4) 1.116(2) 0.289(2) 0.031 Uiso d D 1 1 . .
O O2 0.3345(2) 1.2232(2) 0.18036(15) 0.0263(7) Uani d D 1 1 . .
H H3 0.2623(17) 1.227(3) 0.175(2) 0.032 Uiso d D 1 1 . .
H H4 0.359(4) 1.2694(18) 0.196(2) 0.032 Uiso d D 1 1 . .
O O3 0.4296(3) 0.6143(2) 0.24405(14) 0.0256(7) Uani d D 1 1 . .
H H5 0.482(3) 0.586(3) 0.265(2) 0.031 Uiso d D 1 1 . .
H H6 0.417(4) 0.654(2) 0.2679(18) 0.031 Uiso d D 1 1 . .
O O4 0.3504(2) 0.7532(2) 0.15113(13) 0.0233(6) Uani d D 1 1 . .
H H7 0.281(2) 0.742(3) 0.154(2) 0.028 Uiso d D 1 1 . .
H H8 0.370(4) 0.790(2) 0.1789(17) 0.028 Uiso d D 1 1 . .
O O5 1.1463(3) 1.3841(2) 0.25177(16) 0.0298(7) Uani d D 1 1 . .
H H29 1.110(4) 1.4308(19) 0.249(2) 0.036 Uiso d D 1 1 . .
H H30 1.217(2) 1.396(3) 0.253(2) 0.036 Uiso d D 1 1 . .
O O6 1.1027(3) 1.24366(19) 0.17341(14) 0.0254(7) Uani d D 1 1 . .
H H31 1.096(4) 1.288(2) 0.1945(19) 0.030 Uiso d D 1 1 . .
H H32 1.055(3) 1.240(3) 0.1406(14) 0.030 Uiso d D 1 1 . .
O O7 0.9086(3) 1.22249(19) 0.08148(14) 0.0233(6) Uani d D 1 1 . .
H H33 0.898(4) 1.1743(17) 0.096(2) 0.028 Uiso d D 1 1 . .
H H34 0.866(3) 1.254(3) 0.0984(19) 0.028 Uiso d D 1 1 . .
O O8 0.9834(3) 1.2948(2) -0.02763(16) 0.0358(8) Uani d D 1 1 . .
H H36 0.956(4) 1.274(3) 0.0026(17) 0.043 Uiso d D 1 1 . .
H H35 1.035(3) 1.265(3) -0.039(2) 0.043 Uiso d D 1 1 . .
O O9 0.8777(3) 1.2844(2) -0.14985(14) 0.0283(7) Uani d D 1 1 . .
H H37 0.901(4) 1.298(3) -0.1123(11) 0.034 Uiso d D 1 1 . .
H H38 0.913(4) 1.241(2) -0.160(2) 0.034 Uiso d D 1 1 . .
O O10 0.8624(3) 0.5937(3) 0.14671(17) 0.0539(11) Uani d . 1 1 . .
N N1 0.5679(3) 1.0016(2) 0.18906(15) 0.0190(7) Uani d . 1 1 . .
N N2 0.9176(3) 0.7068(2) 0.28805(16) 0.0213(7) Uani d . 1 1 . .
N N3 0.6026(3) 0.7475(2) 0.17782(14) 0.0175(7) Uani d . 1 1 . .
N N4 0.8920(3) 1.0454(2) 0.32493(14) 0.0178(7) Uani d . 1 1 . .
N N5 0.8726(3) 1.0573(2) 0.13964(15) 0.0204(7) Uani d . 1 1 . .
N N6 1.1000(3) 0.8869(2) 0.24367(16) 0.0223(8) Uani d . 1 1 . .
N N7 0.8601(3) 0.7988(2) 0.09063(16) 0.0277(8) Uani d . 1 1 . .
N N8 0.6807(3) 0.8526(2) 0.34906(16) 0.0286(8) Uani d . 1 1 . .
N N9 0.3003(3) 1.0525(2) 0.11361(13) 0.0148(7) Uani d . 1 1 . .
N N10 0.4871(3) 1.1251(2) 0.07622(15) 0.0166(7) Uani d . 1 1 . .
N N11 0.3369(3) 0.5667(2) 0.09489(15) 0.0195(7) Uani d . 1 1 . .
N N12 0.5095(3) 0.6474(2) 0.04966(14) 0.0155(7) Uani d . 1 1 . .
C C1 0.6537(3) 0.9626(2) 0.20079(16) 0.0144(8) Uani d . 1 1 . .
C C2 0.8776(3) 0.7701(3) 0.26592(17) 0.0186(8) Uani d . 1 1 . .
C C3 0.6743(3) 0.7977(3) 0.19365(16) 0.0149(8) Uani d . 1 1 . .
C C4 0.8609(3) 0.9891(2) 0.29147(16) 0.0142(8) Uani d . 1 1 . .
C C5 0.8501(3) 0.9979(3) 0.16697(16) 0.0145(8) Uani d . 1 1 . .
C C6 1.0001(3) 0.8900(2) 0.23681(17) 0.0163(8) Uani d . 1 1 . .
C C7 0.8414(3) 0.8311(3) 0.13671(17) 0.0180(8) Uani d . 1 1 . .
C C8 0.7253(3) 0.8661(3) 0.30556(18) 0.0189(8) Uani d . 1 1 . .
C C9 0.2107(3) 1.0146(3) 0.13495(18) 0.0203(8) Uani d . 1 1 . .
H H9 0.2054 1.0196 0.1786 0.024 Uiso calc R 1 1 . .
C C10 0.1254(3) 0.9682(3) 0.09624(19) 0.0234(9) Uani d . 1 1 . .
H H10 0.0647 0.9403 0.1131 0.028 Uiso calc R 1 1 . .
C C11 0.1318(3) 0.9641(3) 0.03249(19) 0.0258(10) Uani d . 1 1 . .
H H11 0.0754 0.9326 0.0047 0.031 Uiso calc R 1 1 . .
C C12 0.2215(3) 1.0065(3) 0.00926(18) 0.0225(9) Uani d . 1 1 . .
H H12 0.2247 1.0065 -0.0347 0.027 Uiso calc R 1 1 . .
C C13 0.3053(3) 1.0485(3) 0.05091(17) 0.0172(8) Uani d . 1 1 . .
C C14 0.4080(3) 1.0904(2) 0.03018(17) 0.0156(8) Uani d . 1 1 . .
C C15 0.4242(4) 1.0915(3) -0.03304(18) 0.0210(9) Uani d . 1 1 . .
H H15 0.3675 1.0673 -0.0650 0.025 Uiso calc R 1 1 . .
C C16 0.5243(4) 1.1284(3) -0.04842(19) 0.0257(10) Uani d . 1 1 . .
H H16 0.5369 1.1297 -0.0911 0.031 Uiso calc R 1 1 . .
C C17 0.6054(4) 1.1632(3) -0.00101(19) 0.0244(9) Uani d . 1 1 . .
H H17 0.6749 1.1882 -0.0105 0.029 Uiso calc R 1 1 . .
C C18 0.5835(3) 1.1609(3) 0.06040(18) 0.0190(8) Uani d . 1 1 . .
H H18 0.6387 1.1857 0.0928 0.023 Uiso calc R 1 1 . .
C C19 0.2547(4) 0.5260(3) 0.1201(2) 0.0264(9) Uani d . 1 1 . .
H H19 0.2584 0.5274 0.1647 0.032 Uiso calc R 1 1 . .
C C20 0.1643(4) 0.4819(3) 0.0842(2) 0.0325(11) Uani d . 1 1 . .
H H20 0.1072 0.4534 0.1036 0.039 Uiso calc R 1 1 . .
C C21 0.1592(4) 0.4803(3) 0.0193(2) 0.0335(11) Uani d . 1 1 . .
H H21 0.0981 0.4507 -0.0067 0.040 Uiso calc R 1 1 . .
C C22 0.2434(4) 0.5220(3) -0.0073(2) 0.0301(10) Uani d . 1 1 . .
H H22 0.2405 0.5219 -0.0518 0.036 Uiso calc R 1 1 . .
C C23 0.3331(3) 0.5645(3) 0.03160(18) 0.0193(8) Uani d . 1 1 . .
C C24 0.4317(4) 0.6061(2) 0.00663(18) 0.0183(8) Uani d . 1 1 . .
C C25 0.4452(4) 0.6007(3) -0.05668(19) 0.0270(10) Uani d . 1 1 . .
H H25 0.3892 0.5717 -0.0864 0.032 Uiso calc R 1 1 . .
C C26 0.5413(4) 0.6380(3) -0.0755(2) 0.0296(10) Uani d . 1 1 . .
H H26 0.5519 0.6350 -0.1185 0.036 Uiso calc R 1 1 . .
C C27 0.6226(4) 0.6800(3) -0.03138(18) 0.0238(9) Uani d . 1 1 . .
H H27 0.6898 0.7055 -0.0433 0.029 Uiso calc R 1 1 . .
C C28 0.6025(3) 0.6833(3) 0.03048(18) 0.0195(8) Uani d . 1 1 . .
H H28 0.6571 0.7125 0.0608 0.023 Uiso calc R 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
C2 W1 C4 . . 107.63(14) ?
C2 W1 C3 . . 76.34(14) ?
C4 W1 C3 . . 142.60(13) ?
C2 W1 C1 . . 142.96(14) ?
C4 W1 C1 . . 84.20(13) ?
C3 W1 C1 . . 73.85(14) ?
C2 W1 C7 . . 84.55(15) ?
C4 W1 C7 . . 145.08(14) ?
C3 W1 C7 . . 71.42(14) ?
C1 W1 C7 . . 105.89(14) ?
C2 W1 C8 . . 73.08(15) ?
C4 W1 C8 . . 71.85(14) ?
C3 W1 C8 . . 74.17(14) ?
C1 W1 C8 . . 78.01(14) ?
C7 W1 C8 . . 142.45(15) ?
C2 W1 C6 . . 70.17(14) ?
C4 W1 C6 . . 75.29(14) ?
C3 W1 C6 . . 136.71(14) ?
C1 W1 C6 . . 146.11(14) ?
C7 W1 C6 . . 78.73(14) ?
C8 W1 C6 . . 119.10(14) ?
C2 W1 C5 . . 143.73(14) ?
C4 W1 C5 . . 75.60(13) ?
C3 W1 C5 . . 123.59(13) ?
C1 W1 C5 . . 72.70(14) ?
C7 W1 C5 . . 75.84(14) ?
C8 W1 C5 . . 137.85(14) ?
C6 W1 C5 . . 76.19(13) ?
N2 Mn1 N1 2_655 . 96.57(13) ?
N2 Mn1 O2 2_655 . 82.20(12) ?
N1 Mn1 O2 . . 169.50(12) ?
N2 Mn1 N10 2_655 . 93.95(12) ?
N1 Mn1 N10 . . 89.84(12) ?
O2 Mn1 N10 . . 100.64(12) ?
N2 Mn1 O1 2_655 . 92.57(12) ?
N1 Mn1 O1 . . 81.90(12) ?
O2 Mn1 O1 . . 87.73(12) ?
N10 Mn1 O1 . . 170.02(12) ?
N2 Mn1 N9 2_655 . 159.83(12) ?
N1 Mn1 N9 . . 99.14(12) ?
O2 Mn1 N9 . . 84.59(11) ?
N10 Mn1 N9 . . 73.59(11) ?
O1 Mn1 N9 . . 102.08(11) ?
N3 Mn2 N4 . 2_645 92.55(12) ?
N3 Mn2 O4 . . 83.38(12) ?
N4 Mn2 O4 2_645 . 165.86(11) ?
N3 Mn2 O3 . . 100.21(12) ?
N4 Mn2 O3 2_645 . 83.18(11) ?
O4 Mn2 O3 . . 84.22(11) ?
N3 Mn2 N12 . . 93.06(12) ?
N4 Mn2 N12 2_645 . 91.00(11) ?
O4 Mn2 N12 . . 102.71(11) ?
O3 Mn2 N12 . . 165.71(12) ?
N3 Mn2 N11 . . 162.59(12) ?
N4 Mn2 N11 2_645 . 98.25(12) ?
O4 Mn2 N11 . . 89.14(11) ?
O3 Mn2 N11 . . 94.61(12) ?
N12 Mn2 N11 . . 73.24(12) ?
Mn1 O1 H1 . . 109(3) ?
Mn1 O1 H2 . . 110(3) ?
H1 O1 H2 . . 106(5) ?
Mn1 O2 H3 . . 133(3) ?
Mn1 O2 H4 . . 121(3) ?
H3 O2 H4 . . 106(5) ?
Mn2 O3 H5 . . 110(3) ?
Mn2 O3 H6 . . 118(3) ?
H5 O3 H6 . . 105(5) ?
Mn2 O4 H7 . . 120(3) ?
Mn2 O4 H8 . . 114(3) ?
H7 O4 H8 . . 104(4) ?
H29 O5 H30 . . 107(5) ?
H31 O6 H32 . . 114(4) ?
H33 O7 H34 . . 104(5) ?
H36 O8 H35 . . 114(5) ?
H37 O9 H38 . . 111(5) ?
C1 N1 Mn1 . . 158.7(3) ?
C2 N2 Mn1 . 2_645 159.8(3) ?
C3 N3 Mn2 . . 176.1(3) ?
C4 N4 Mn2 . 2_655 146.4(3) ?
C9 N9 C13 . . 118.4(3) ?
C9 N9 Mn1 . . 124.7(2) ?
C13 N9 Mn1 . . 116.6(2) ?
C18 N10 C14 . . 118.8(3) ?
C18 N10 Mn1 . . 123.8(3) ?
C14 N10 Mn1 . . 117.3(2) ?
C19 N11 C23 . . 119.1(3) ?
C19 N11 Mn2 . . 124.2(3) ?
C23 N11 Mn2 . . 116.7(3) ?
C28 N12 C24 . . 118.5(3) ?
C28 N12 Mn2 . . 124.1(2) ?
C24 N12 Mn2 . . 117.4(3) ?
N1 C1 W1 . . 178.5(3) ?
N2 C2 W1 . . 177.7(3) ?
N3 C3 W1 . . 178.6(3) ?
N4 C4 W1 . . 175.6(3) ?
N5 C5 W1 . . 176.7(3) ?
N6 C6 W1 . . 177.0(3) ?
N7 C7 W1 . . 178.2(4) ?
N8 C8 W1 . . 178.8(4) ?
N9 C9 C10 . . 123.1(4) ?
N9 C9 H9 . . 118.4 ?
C10 C9 H9 . . 118.4 ?
C11 C10 C9 . . 117.9(4) ?
C11 C10 H10 . . 121.1 ?
C9 C10 H10 . . 121.1 ?
C10 C11 C12 . . 119.6(4) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C13 C12 C11 . . 119.2(4) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
N9 C13 C12 . . 121.7(4) ?
N9 C13 C14 . . 116.0(3) ?
C12 C13 C14 . . 122.3(3) ?
N10 C14 C15 . . 121.4(4) ?
N10 C14 C13 . . 116.4(3) ?
C15 C14 C13 . . 122.2(4) ?
C16 C15 C14 . . 119.0(4) ?
C16 C15 H15 . . 120.5 ?
C14 C15 H15 . . 120.5 ?
C17 C16 C15 . . 119.4(4) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C18 C17 C16 . . 118.7(4) ?
C18 C17 H17 . . 120.6 ?
C16 C17 H17 . . 120.6 ?
N10 C18 C17 . . 122.7(4) ?
N10 C18 H18 . . 118.7 ?
C17 C18 H18 . . 118.7 ?
N11 C19 C20 . . 122.9(4) ?
N11 C19 H19 . . 118.6 ?
C20 C19 H19 . . 118.6 ?
C21 C20 C19 . . 118.4(4) ?
C21 C20 H20 . . 120.8 ?
C19 C20 H20 . . 120.8 ?
C22 C21 C20 . . 119.3(4) ?
C22 C21 H21 . . 120.4 ?
C20 C21 H21 . . 120.4 ?
C21 C22 C23 . . 119.6(4) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
N11 C23 C22 . . 120.8(4) ?
N11 C23 C24 . . 116.5(3) ?
C22 C23 C24 . . 122.6(4) ?
N12 C24 C25 . . 121.7(4) ?
N12 C24 C23 . . 115.8(3) ?
C25 C24 C23 . . 122.5(4) ?
C26 C25 C24 . . 119.0(4) ?
C26 C25 H25 . . 120.5 ?
C24 C25 H25 . . 120.5 ?
C25 C26 C27 . . 119.7(4) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 117.9(4) ?
C28 C27 H27 . . 121.0 ?
C26 C27 H27 . . 121.0 ?
N12 C28 C27 . . 123.2(4) ?
N12 C28 H28 . . 118.4 ?
C27 C28 H28 . . 118.4 ?
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
W1 C2 . 2.142(4) ?
W1 C4 . 2.144(4) ?
W1 C3 . 2.149(4) ?
W1 C1 . 2.150(4) ?
W1 C7 . 2.159(4) ?
W1 C8 . 2.170(4) ?
W1 C6 . 2.186(4) ?
W1 C5 . 2.187(4) ?
Mn1 N2 2_655 2.151(3) ?
Mn1 N1 . 2.176(3) ?
Mn1 O2 . 2.221(3) ?
Mn1 N10 . 2.234(3) ?
Mn1 O1 . 2.244(3) ?
Mn1 N9 . 2.254(3) ?
Mn2 N3 . 2.150(3) ?
Mn2 N4 2_645 2.201(3) ?
Mn2 O4 . 2.219(3) ?
Mn2 O3 . 2.229(3) ?
Mn2 N12 . 2.248(3) ?
Mn2 N11 . 2.249(3) ?
O1 H1 . 0.836(19) ?
O1 H2 . 0.842(19) ?
O2 H3 . 0.834(19) ?
O2 H4 . 0.822(19) ?
O3 H5 . 0.824(19) ?
O3 H6 . 0.829(19) ?
O4 H7 . 0.837(19) ?
O4 H8 . 0.830(19) ?
O5 H29 . 0.835(19) ?
O5 H30 . 0.836(19) ?
O6 H31 . 0.833(19) ?
O6 H32 . 0.827(19) ?
O7 H33 . 0.826(19) ?
O7 H34 . 0.824(19) ?
O8 H36 . 0.831(19) ?
O8 H35 . 0.828(19) ?
O9 H37 . 0.834(19) ?
O9 H38 . 0.839(19) ?
N1 C1 . 1.163(5) ?
N2 C2 . 1.158(5) ?
N2 Mn1 2_645 2.151(3) ?
N3 C3 . 1.154(5) ?
N4 C4 . 1.153(5) ?
N4 Mn2 2_655 2.201(3) ?
N5 C5 . 1.146(5) ?
N6 C6 . 1.153(5) ?
N7 C7 . 1.160(5) ?
N8 C8 . 1.157(5) ?
N9 C9 . 1.343(5) ?
N9 C13 . 1.356(5) ?
N10 C18 . 1.346(5) ?
N10 C14 . 1.351(5) ?
N11 C19 . 1.333(5) ?
N11 C23 . 1.351(5) ?
N12 C28 . 1.342(5) ?
N12 C24 . 1.349(5) ?
C9 C10 . 1.391(5) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.382(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.395(6) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.378(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.493(5) ?
C14 C15 . 1.398(5) ?
C15 C16 . 1.388(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.384(6) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.381(5) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.385(6) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.383(6) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.374(7) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.396(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.492(6) ?
C24 C25 . 1.394(5) ?
C25 C26 . 1.378(7) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.391(6) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.384(5) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
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
O1 H1 O10 2_655 0.836(19) 2.02(2) 2.822(5) 162(5)
O1 H2 O9 4_586 0.842(19) 2.04(3) 2.834(4) 156(5)
O2 H3 O6 1_455 0.834(19) 1.87(2) 2.703(4) 173(5)
O2 H4 N6 2_655 0.822(19) 2.25(2) 3.052(4) 165(5)
O3 H6 O6 2_645 0.829(19) 1.92(2) 2.744(4) 176(5)
O3 H5 N5 2_645 0.824(19) 2.48(3) 3.238(4) 153(4)
O4 H8 O5 2_645 0.830(19) 2.12(2) 2.907(5) 159(4)
O4 H7 O9 3_675 0.837(19) 1.89(2) 2.722(4) 174(4)
O5 H30 N6 2_755 0.836(19) 2.13(2) 2.946(5) 164(5)
O5 H29 O1 2_655 0.835(19) 2.32(3) 3.111(4) 157(5)
O6 H32 O7 . 0.827(19) 1.97(2) 2.773(4) 162(5)
O6 H31 O5 . 0.833(19) 1.97(3) 2.753(4) 157(4)
O7 H34 N8 2_655 0.824(19) 2.02(2) 2.810(5) 159(4)
O7 H33 N5 . 0.826(19) 2.09(2) 2.915(5) 175(4)
O8 H35 N7 3_775 0.828(19) 2.03(2) 2.840(5) 165(5)
O8 H36 O7 . 0.831(19) 2.03(2) 2.854(4) 174(5)
O9 H38 N6 3_775 0.839(19) 2.66(3) 3.372(5) 143(4)
O9 H37 O8 . 0.834(19) 1.91(2) 2.715(5) 161(5)
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
N2 Mn1 N1 C1 2_655 . . . -7.6(8) ?
O2 Mn1 N1 C1 . . . . -90.2(11) ?
N10 Mn1 N1 C1 . . . . 86.4(8) ?
O1 Mn1 N1 C1 . . . . -99.3(8) ?
N9 Mn1 N1 C1 . . . . 159.7(8) ?
N4 Mn2 N3 C3 2_645 . . . -3(4) ?
O4 Mn2 N3 C3 . . . . 163(4) ?
O3 Mn2 N3 C3 . . . . 80(4) ?
N12 Mn2 N3 C3 . . . . -94(4) ?
N11 Mn2 N3 C3 . . . . -132(4) ?
N2 Mn1 N9 C9 2_655 . . . -128.7(4) ?
N1 Mn1 N9 C9 . . . . 90.6(3) ?
O2 Mn1 N9 C9 . . . . -79.5(3) ?
N10 Mn1 N9 C9 . . . . 177.7(3) ?
O1 Mn1 N9 C9 . . . . 7.0(3) ?
N2 Mn1 N9 C13 2_655 . . . 57.1(5) ?
N1 Mn1 N9 C13 . . . . -83.6(3) ?
O2 Mn1 N9 C13 . . . . 106.3(3) ?
N10 Mn1 N9 C13 . . . . 3.6(3) ?
O1 Mn1 N9 C13 . . . . -167.2(3) ?
N2 Mn1 N10 C18 2_655 . . . 17.3(3) ?
N1 Mn1 N10 C18 . . . . -79.3(3) ?
O2 Mn1 N10 C18 . . . . 100.1(3) ?
O1 Mn1 N10 C18 . . . . -113.3(7) ?
N9 Mn1 N10 C18 . . . . -178.8(3) ?
N2 Mn1 N10 C14 2_655 . . . -166.1(3) ?
N1 Mn1 N10 C14 . . . . 97.3(3) ?
O2 Mn1 N10 C14 . . . . -83.3(3) ?
O1 Mn1 N10 C14 . . . . 63.3(8) ?
N9 Mn1 N10 C14 . . . . -2.2(3) ?
N3 Mn2 N11 C19 . . . . -142.6(4) ?
N4 Mn2 N11 C19 2_645 . . . 89.6(3) ?
O4 Mn2 N11 C19 . . . . -78.3(3) ?
O3 Mn2 N11 C19 . . . . 5.8(3) ?
N12 Mn2 N11 C19 . . . . 178.1(4) ?
N3 Mn2 N11 C23 . . . . 33.3(6) ?
N4 Mn2 N11 C23 2_645 . . . -94.5(3) ?
O4 Mn2 N11 C23 . . . . 97.6(3) ?
O3 Mn2 N11 C23 . . . . -178.2(3) ?
N12 Mn2 N11 C23 . . . . -5.9(3) ?
N3 Mn2 N12 C28 . . . . 16.4(3) ?
N4 Mn2 N12 C28 2_645 . . . -76.2(3) ?
O4 Mn2 N12 C28 . . . . 100.3(3) ?
O3 Mn2 N12 C28 . . . . -141.9(4) ?
N11 Mn2 N12 C28 . . . . -174.5(3) ?
N3 Mn2 N12 C24 . . . . -165.9(3) ?
N4 Mn2 N12 C24 2_645 . . . 101.5(3) ?
O4 Mn2 N12 C24 . . . . -82.0(3) ?
O3 Mn2 N12 C24 . . . . 35.8(6) ?
N11 Mn2 N12 C24 . . . . 3.2(3) ?
Mn1 N1 C1 W1 . . . . 127(14) ?
C2 W1 C1 N1 . . . . 19(14) ?
C4 W1 C1 N1 . . . . -93(14) ?
C3 W1 C1 N1 . . . . 56(14) ?
C7 W1 C1 N1 . . . . 121(14) ?
C8 W1 C1 N1 . . . . -20(14) ?
C6 W1 C1 N1 . . . . -145(14) ?
C5 W1 C1 N1 . . . . -17E1(10) ?
Mn1 N2 C2 W1 2_645 . . . 9(10) ?
C4 W1 C2 N2 . . . . -77(9) ?
C3 W1 C2 N2 . . . . 141(9) ?
C1 W1 C2 N2 . . . . 18E1(10) ?
C7 W1 C2 N2 . . . . 69(9) ?
C8 W1 C2 N2 . . . . -141(9) ?
C6 W1 C2 N2 . . . . -11(9) ?
C5 W1 C2 N2 . . . . 12(9) ?
Mn2 N3 C3 W1 . . . . -10(18) ?
C2 W1 C3 N3 . . . . -4(14) ?
C4 W1 C3 N3 . . . . -106(14) ?
C1 W1 C3 N3 . . . . -162(14) ?
C7 W1 C3 N3 . . . . 84(14) ?
C8 W1 C3 N3 . . . . -80(14) ?
C6 W1 C3 N3 . . . . 35(14) ?
C5 W1 C3 N3 . . . . 142(14) ?
Mn2 N4 C4 W1 2_655 . . . -21(5) ?
C2 W1 C4 N4 . . . . 118(4) ?
C3 W1 C4 N4 . . . . -152(4) ?
C1 W1 C4 N4 . . . . -98(4) ?
C7 W1 C4 N4 . . . . 11(4) ?
C8 W1 C4 N4 . . . . -178(4) ?
C6 W1 C4 N4 . . . . 54(4) ?
C5 W1 C4 N4 . . . . -25(4) ?
C2 W1 C5 N5 . . . . -95(6) ?
C4 W1 C5 N5 . . . . 5(6) ?
C3 W1 C5 N5 . . . . 149(6) ?
C1 W1 C5 N5 . . . . 93(6) ?
C7 W1 C5 N5 . . . . -155(6) ?
C8 W1 C5 N5 . . . . 45(6) ?
C6 W1 C5 N5 . . . . -73(6) ?
C2 W1 C6 N6 . . . . 19(6) ?
C4 W1 C6 N6 . . . . 135(6) ?
C3 W1 C6 N6 . . . . -22(7) ?
C1 W1 C6 N6 . . . . -171(6) ?
C7 W1 C6 N6 . . . . -69(6) ?
C8 W1 C6 N6 . . . . 76(6) ?
C5 W1 C6 N6 . . . . -147(6) ?
C2 W1 C7 N7 . . . . -20(12) ?
C4 W1 C7 N7 . . . . 94(12) ?
C3 W1 C7 N7 . . . . -97(12) ?
C1 W1 C7 N7 . . . . -163(12) ?
C8 W1 C7 N7 . . . . -72(12) ?
C6 W1 C7 N7 . . . . 51(12) ?
C5 W1 C7 N7 . . . . 130(12) ?
C2 W1 C8 N8 . . . . -11(18) ?
C4 W1 C8 N8 . . . . -127(18) ?
C3 W1 C8 N8 . . . . 69(18) ?
C1 W1 C8 N8 . . . . 145(18) ?
C7 W1 C8 N8 . . . . 45(18) ?
C6 W1 C8 N8 . . . . -66(18) ?
C5 W1 C8 N8 . . . . -168(18) ?
C13 N9 C9 C10 . . . . 2.8(6) ?
Mn1 N9 C9 C10 . . . . -171.3(3) ?
N9 C9 C10 C11 . . . . -2.4(6) ?
C9 C10 C11 C12 . . . . -0.6(6) ?
C10 C11 C12 C13 . . . . 3.0(6) ?
C9 N9 C13 C12 . . . . -0.2(6) ?
Mn1 N9 C13 C12 . . . . 174.4(3) ?
C9 N9 C13 C14 . . . . -178.9(3) ?
Mn1 N9 C13 C14 . . . . -4.3(4) ?
C11 C12 C13 N9 . . . . -2.7(6) ?
C11 C12 C13 C14 . . . . 176.0(4) ?
C18 N10 C14 C15 . . . . -0.3(5) ?
Mn1 N10 C14 C15 . . . . -177.1(3) ?
C18 N10 C14 C13 . . . . 177.6(3) ?
Mn1 N10 C14 C13 . . . . 0.8(4) ?
N9 C13 C14 N10 . . . . 2.4(5) ?
C12 C13 C14 N10 . . . . -176.4(4) ?
N9 C13 C14 C15 . . . . -179.8(3) ?
C12 C13 C14 C15 . . . . 1.5(6) ?
N10 C14 C15 C16 . . . . 0.6(6) ?
C13 C14 C15 C16 . . . . -177.2(4) ?
C14 C15 C16 C17 . . . . 0.0(6) ?
C15 C16 C17 C18 . . . . -0.7(6) ?
C14 N10 C18 C17 . . . . -0.5(6) ?
Mn1 N10 C18 C17 . . . . 176.1(3) ?
C16 C17 C18 N10 . . . . 1.0(6) ?
C23 N11 C19 C20 . . . . -0.6(6) ?
Mn2 N11 C19 C20 . . . . 175.2(3) ?
N11 C19 C20 C21 . . . . -0.2(7) ?
C19 C20 C21 C22 . . . . 0.2(7) ?
C20 C21 C22 C23 . . . . 0.6(7) ?
C19 N11 C23 C22 . . . . 1.4(6) ?
Mn2 N11 C23 C22 . . . . -174.7(3) ?
C19 N11 C23 C24 . . . . -176.1(4) ?
Mn2 N11 C23 C24 . . . . 7.8(4) ?
C21 C22 C23 N11 . . . . -1.4(6) ?
C21 C22 C23 C24 . . . . 175.9(4) ?
C28 N12 C24 C25 . . . . -0.5(6) ?
Mn2 N12 C24 C25 . . . . -178.3(3) ?
C28 N12 C24 C23 . . . . 177.5(3) ?
Mn2 N12 C24 C23 . . . . -0.4(4) ?
N11 C23 C24 N12 . . . . -4.9(5) ?
C22 C23 C24 N12 . . . . 177.7(4) ?
N11 C23 C24 C25 . . . . 173.0(4) ?
C22 C23 C24 C25 . . . . -4.4(6) ?
N12 C24 C25 C26 . . . . 0.5(6) ?
C23 C24 C25 C26 . . . . -177.3(4) ?
C24 C25 C26 C27 . . . . 0.1(6) ?
C25 C26 C27 C28 . . . . -0.7(6) ?
C24 N12 C28 C27 . . . . -0.2(6) ?
Mn2 N12 C28 C27 . . . . 177.6(3) ?
C26 C27 C28 N12 . . . . 0.7(6) ?
