#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210733.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_7210733
loop_
_publ_author_name
'Yu, Kai'
'Yu, Yang'
'Jiang, Bo-Dong'
'Zhou, Bai-Bin'
_publ_section_title
;
 Assembly of organic--inorganic hybrid supramolecular materials based on
 {P2W18O62}6− anion and Cu(ii)/Mn(ii) complex
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5156
_journal_paper_doi               10.1039/c3ce40088c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'2(C20 H16 Mn N4 O31 P W9), C3 H5 N2, C3 H3 N2'
_chemical_formula_sum            'C46 H42 Mn2 N12 O63 P2 W18'
_chemical_formula_weight         5251.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 108.094(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9401(9)
_cell_length_b                   23.1952(15)
_cell_length_c                   14.6689(10)
_cell_measurement_reflns_used    7469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.33
_cell_volume                     4508.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36836
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    23.267
_exptl_absorpt_correction_T_max  0.061
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.869
_exptl_crystal_density_meas      3.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4636.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.663
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11219
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+0.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                8237
_reflns_number_total             11219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40088c.txt
_cod_data_source_block           yuy9019_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7210733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
P1 P 0.1608(2) 0.2500 0.3494(2) 0.0114(6) Uani 1 2 d S
P2 P 0.2032(2) 0.2500 0.0948(2) 0.0101(6) Uani 1 2 d S
W1 W 0.19448(3) 0.401805(14) 0.09960(3) 0.01878(8) Uani 1 1 d .
W2 W 0.15422(3) 0.402806(14) 0.34086(3) 0.01908(8) Uani 1 1 d .
W3 W -0.06224(3) 0.330022(15) 0.24968(3) 0.02009(8) Uani 1 1 d .
W4 W -0.02257(3) 0.329401(15) 0.00672(3) 0.01873(8) Uani 1 1 d .
W5 W 0.39216(3) 0.322970(15) 0.43927(3) 0.01777(8) Uani 1 1 d .
W6 W 0.08633(4) 0.2500 -0.15692(3) 0.01687(11) Uani 1 2 d S
W7 W 0.43297(3) 0.322874(15) 0.19856(3) 0.01848(8) Uani 1 1 d .
W8 W -0.01653(4) 0.2500 0.47769(4) 0.02032(11) Uani 1 2 d S
W9 W 0.20191(3) 0.322429(14) 0.56830(2) 0.01787(8) Uani 1 1 d .
W10 W 0.30415(3) 0.323412(14) -0.06518(2) 0.01590(8) Uani 1 1 d .
Mn1 Mn 0.29135(11) 0.43850(6) 0.75778(10) 0.0240(3) Uani 1 1 d .
O1W O 0.457(2) 0.2654(13) 0.717(2) 0.037(7) Uani 0.25 1 d PU
O1W' O 0.444(2) 0.2322(13) 0.744(2) 0.037(7) Uani 0.25 1 d PU
O1 O 0.2203(6) 0.2500 -0.0071(5) 0.0149(17) Uani 1 2 d S
O2 O -0.0420(4) 0.3411(2) 0.1279(4) 0.0202(13) Uani 1 1 d .
O3 O 0.1561(4) 0.4060(2) 0.2123(4) 0.0208(13) Uani 1 1 d .
O4 O 0.3594(4) 0.3705(2) -0.1257(4) 0.0223(14) Uani 1 1 d .
O5 O 0.2346(6) 0.2500 0.6320(6) 0.0221(19) Uani 1 2 d S
O6 O 0.4307(4) 0.3145(2) 0.3280(4) 0.0221(14) Uani 1 1 d .
O7 O 0.4000(4) 0.3185(2) 0.0587(4) 0.0193(13) Uani 1 1 d .
O8 O 0.1840(4) 0.3070(2) -0.1662(4) 0.0186(13) Uani 1 1 d .
O9 O 0.3071(6) 0.2500 0.1696(5) 0.0140(17) Uani 1 2 d S
O10 O 0.3548(6) 0.2500 -0.0937(6) 0.0192(19) Uani 1 2 d S
O11 O 0.1462(6) 0.2500 0.4525(5) 0.0144(17) Uani 1 2 d S
O12 O 0.2331(4) 0.3733(2) -0.0089(4) 0.0189(13) Uani 1 1 d .
O13 O 0.3215(4) 0.3741(2) 0.1734(4) 0.0191(13) Uani 1 1 d .
O14 O 0.0648(4) 0.3076(2) 0.5616(4) 0.0196(13) Uani 1 1 d .
O15 O -0.0483(4) 0.3058(2) 0.3775(4) 0.0222(14) Uani 1 1 d .
O16 O 0.0293(4) 0.3052(2) -0.0947(4) 0.0184(13) Uani 1 1 d .
O17 O 0.4544(6) 0.2500 0.4853(6) 0.0184(18) Uani 1 2 d S
O18 O 0.2372(4) 0.3685(2) 0.6656(4) 0.0217(13) Uani 1 1 d .
O19 O -0.0499(6) 0.2500 0.0184(6) 0.0215(19) Uani 1 2 d S
O20 O -0.0840(6) 0.2500 0.2152(6) 0.0194(19) Uani 1 2 d S
O21 O 0.5006(6) 0.2500 0.2071(6) 0.0196(19) Uani 1 2 d S
O22 O 0.2891(4) 0.3742(2) 0.3740(4) 0.0185(13) Uani 1 1 d .
O23 O 0.0563(5) 0.3980(2) 0.0235(4) 0.0225(14) Uani 1 1 d .
O24 O 0.3218(4) 0.3175(2) 0.5339(4) 0.0206(13) Uani 1 1 d .
O25 O 0.1105(4) 0.3046(2) 0.2985(4) 0.0169(12) Uani 1 1 d .
O26 O 0.1553(4) 0.3733(2) 0.4644(4) 0.0206(13) Uani 1 1 d .
O27 O 0.2746(6) 0.2500 0.3663(6) 0.0184(18) Uani 1 2 d S
O28 O 0.1434(4) 0.3046(2) 0.0999(4) 0.0189(13) Uani 1 1 d .
O29 O -0.1209(7) 0.2500 0.5143(6) 0.032(2) Uani 1 2 d S
O30 O 0.0109(4) 0.3993(2) 0.2978(4) 0.0205(13) Uani 1 1 d .
O31 O 0.4859(5) 0.3670(3) 0.5033(4) 0.0279(15) Uani 1 1 d .
O32 O 0.2176(5) 0.4730(2) 0.0889(4) 0.0270(15) Uani 1 1 d .
O33 O -0.1357(5) 0.3534(3) -0.0650(4) 0.0301(15) Uani 1 1 d .
O34 O 0.5341(4) 0.3677(3) 0.2204(4) 0.0298(15) Uani 1 1 d .
O35 O 0.1732(5) 0.4736(3) 0.3707(4) 0.0285(15) Uani 1 1 d .
O36 O 0.0033(6) 0.2500 -0.2704(6) 0.029(2) Uani 1 2 d S
O37 O -0.1828(5) 0.3540(3) 0.2217(5) 0.0325(16) Uani 1 1 d .
C1 C 0.779(2) 0.2744(14) 0.733(3) 0.116(14) Uani 0.50 1 d PDU
H1 H 0.8267 0.2995 0.7790 0.139 Uiso 1 1 d R
C2 C 0.6648(19) 0.2827(12) 0.7130(19) 0.074(8) Uani 0.50 1 d PDU
H2 H 0.6265 0.3105 0.7382 0.088 Uiso 1 1 d R
C3 C 0.7229(18) 0.2500 0.6034(18) 0.081(6) Uani 1 2 d SU
H3 H 0.7200 0.2500 0.5392 0.098 Uiso 1 2 d SR
C4 C 0.0512(9) 0.4979(4) 0.8712(8) 0.038(3) Uani 1 1 d .
H4 H 0.0486 0.5269 0.9142 0.046 Uiso 1 1 calc R
C5 C 0.1417(8) 0.4876(4) 0.8505(7) 0.027(2) Uani 1 1 d .
C7 C 0.0624(7) 0.4154(4) 0.7448(7) 0.032(2) Uani 1 1 d .
H7 H 0.0655 0.3871 0.7007 0.039 Uiso 1 1 calc R
C9 C 0.2412(9) 0.5657(4) 0.9590(7) 0.036(3) Uani 1 1 d .
H9 H 0.1852 0.5758 0.9773 0.043 Uiso 1 1 calc R
C10 C 0.2358(8) 0.5209(4) 0.8941(7) 0.026(2) Uani 1 1 d .
C11 C 0.4272(9) 0.4971(4) 0.6565(8) 0.038(3) Uani 1 1 d .
C12 C -0.0327(8) 0.4658(5) 0.8288(9) 0.045(3) Uani 1 1 d .
H12 H -0.0922 0.4722 0.8432 0.054 Uiso 1 1 calc R
C15 C -0.0278(8) 0.4234(5) 0.7641(8) 0.043(3) Uani 1 1 d .
H15 H -0.0838 0.4008 0.7342 0.051 Uiso 1 1 calc R
C16 C 0.4122(10) 0.5792(5) 0.9675(8) 0.052(3) Uani 1 1 d .
H16 H 0.4729 0.5990 0.9918 0.062 Uiso 1 1 calc R
C18 C 0.4027(9) 0.5342(5) 0.9032(8) 0.046(3) Uani 1 1 d .
H18 H 0.4584 0.5233 0.8851 0.055 Uiso 1 1 calc R
C19 C 0.3286(10) 0.5937(5) 0.9942(7) 0.047(3) Uani 1 1 d .
H19 H 0.3333 0.6237 1.0375 0.057 Uiso 1 1 calc R
C20 C 0.5159(8) 0.4265(5) 0.7565(9) 0.050(3) Uani 1 1 d .
H20 H 0.5173 0.3969 0.7997 0.060 Uiso 1 1 calc R
C21 C 0.3267(9) 0.5262(5) 0.6127(8) 0.045(3) Uani 1 1 d .
C22 C 0.1434(11) 0.5758(5) 0.5437(9) 0.059(4) Uani 1 1 d .
H22 H 0.0797 0.5925 0.5220 0.071 Uiso 1 1 calc R
C23 C 0.1586(10) 0.5297(5) 0.6040(9) 0.054(3) Uani 1 1 d .
H23 H 0.1044 0.5149 0.6207 0.064 Uiso 1 1 calc R
C24 C 0.5142(11) 0.5121(6) 0.6348(11) 0.067(4) Uani 1 1 d .
H24 H 0.5119 0.5419 0.5919 0.080 Uiso 1 1 calc R
C29 C 0.6034(10) 0.4396(6) 0.7381(11) 0.069(4) Uani 1 1 d .
H29 H 0.6628 0.4195 0.7668 0.083 Uiso 1 1 calc R
C30 C 0.2154(14) 0.5969(6) 0.5159(11) 0.081(5) Uani 1 1 d .
H30 H 0.2028 0.6276 0.4732 0.098 Uiso 1 1 calc R
C31 C 0.3105(13) 0.5737(6) 0.5497(10) 0.077(5) Uani 1 1 d .
H31 H 0.3634 0.5891 0.5314 0.092 Uiso 1 1 calc R
C32 C 0.5995(11) 0.4848(7) 0.6740(12) 0.080(5) Uani 1 1 d .
H32 H 0.6572 0.4955 0.6591 0.096 Uiso 1 1 calc R
C35 C 0.5782(11) 0.2500 0.0331(11) 0.036(4) Uani 1 2 d SU
H35 H 0.5158 0.2500 0.0438 0.043 Uiso 1 2 calc SR
C36 C 0.6645(14) 0.2500 0.0990(13) 0.064(5) Uani 1 2 d S
H36 H 0.6731 0.2500 0.1645 0.077 Uiso 1 2 calc SR
C37 C 0.6966(12) 0.2500 -0.0359(12) 0.045(4) Uani 1 2 d S
H37 H 0.7313 0.2500 -0.0807 0.054 Uiso 1 2 calc SR
N1 N 0.3142(7) 0.5058(3) 0.8659(6) 0.031(2) Uani 1 1 d .
N2 N 0.1456(6) 0.4465(3) 0.7867(6) 0.0290(19) Uani 1 1 d .
N3 N 0.2488(7) 0.5053(4) 0.6395(7) 0.041(2) Uani 1 1 d .
N4 N 0.4280(7) 0.4535(4) 0.7162(6) 0.038(2) Uani 1 1 d .
N5 N 0.742(3) 0.3325(17) 0.703(3) 0.050(7) Uani 0.25 1 d PU
N5' N 0.797(2) 0.242(3) 0.661(2) 0.050(7) Uani 0.25 1 d PU
N6 N 0.6364(11) 0.2500 0.6223(12) 0.087(6) Uani 1 2 d S
N7 N 0.7395(9) 0.2500 0.0612(9) 0.040(3) Uani 1 2 d S
N8 N 0.5927(12) 0.2500 -0.0565(14) 0.078(5) Uani 1 2 d S
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'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O25 P1 O25 112.2(5) . 4_565
O25 P1 O27 112.1(3) . .
O25 P1 O27 112.1(3) 4_565 .
O25 P1 O11 106.9(3) . .
O25 P1 O11 106.9(3) 4_565 .
O27 P1 O11 106.2(4) . .
O9 P2 O28 112.1(3) . 4_565
O9 P2 O28 112.1(3) . .
O28 P2 O28 111.7(4) 4_565 .
O9 P2 O1 107.0(4) . .
O28 P2 O1 106.8(3) 4_565 .
O28 P2 O1 106.8(3) . .
O32 W1 O13 102.4(3) . .
O32 W1 O3 98.3(3) . .
O13 W1 O3 89.2(2) . .
O32 W1 O23 100.2(3) . .
O13 W1 O23 157.3(2) . .
O3 W1 O23 90.3(2) . .
O32 W1 O12 98.4(2) . .
O13 W1 O12 84.5(2) . .
O3 W1 O12 163.0(2) . .
O23 W1 O12 89.5(2) . .
O32 W1 O28 173.1(3) . .
O13 W1 O28 84.4(2) . .
O3 W1 O28 83.1(2) . .
O23 W1 O28 73.0(2) . .
O12 W1 O28 80.6(2) . .
O35 W2 O3 99.8(3) . .
O35 W2 O30 100.9(3) . .
O3 W2 O30 90.5(2) . .
O35 W2 O22 102.0(3) . .
O3 W2 O22 87.1(2) . .
O30 W2 O22 157.0(2) . .
O35 W2 O26 98.3(3) . .
O3 W2 O26 161.4(2) . .
O30 W2 O26 89.9(2) . .
O22 W2 O26 85.3(2) . .
O35 W2 O25 174.3(2) . .
O3 W2 O25 81.9(2) . .
O30 W2 O25 73.5(2) . .
O22 W2 O25 83.5(2) . .
O26 W2 O25 80.4(2) . .
O37 W3 O15 97.2(3) . .
O37 W3 O2 98.8(3) . .
O15 W3 O2 163.5(2) . .
O37 W3 O30 100.8(3) . .
O15 W3 O30 90.3(2) . .
O2 W3 O30 90.9(2) . .
O37 W3 O20 100.9(3) . .
O15 W3 O20 86.2(3) . .
O2 W3 O20 86.6(3) . .
O30 W3 O20 158.2(3) . .
O37 W3 O25 174.4(3) . .
O15 W3 O25 81.1(2) . .
O2 W3 O25 83.4(2) . .
O30 W3 O25 73.9(2) . .
O20 W3 O25 84.3(3) . .
O33 W4 O2 99.1(3) . .
O33 W4 O19 101.6(3) . .
O2 W4 O19 87.9(3) . .
O33 W4 O23 101.2(3) . .
O2 W4 O23 90.2(2) . .
O19 W4 O23 157.2(3) . .
O33 W4 O16 96.6(3) . .
O2 W4 O16 163.8(2) . .
O19 W4 O16 85.5(3) . .
O23 W4 O16 90.2(2) . .
O33 W4 O28 173.5(3) . .
O2 W4 O28 83.8(2) . .
O19 W4 O28 84.2(3) . .
O23 W4 O28 73.0(2) . .
O16 W4 O28 80.9(2) . .
O31 W5 O6 99.5(3) . .
O31 W5 O22 103.7(3) . .
O6 W5 O22 90.2(2) . .
O31 W5 O17 98.6(3) . .
O6 W5 O17 89.7(3) . .
O22 W5 O17 157.4(3) . .
O31 W5 O24 96.7(3) . .
O6 W5 O24 163.8(2) . .
O22 W5 O24 85.9(2) . .
O17 W5 O24 88.0(3) . .
O31 W5 O27 171.1(3) . .
O6 W5 O27 83.0(3) . .
O22 W5 O27 84.8(2) . .
O17 W5 O27 72.8(2) . .
O24 W5 O27 81.0(3) . .
O36 W6 O16 102.2(3) . .
O36 W6 O16 102.2(3) . 4_565
O16 W6 O16 85.6(3) . 4_565
O36 W6 O8 102.1(3) . 4_565
O16 W6 O8 155.6(2) . 4_565
O16 W6 O8 89.0(2) 4_565 4_565
O36 W6 O8 102.1(3) . .
O16 W6 O8 89.0(2) . .
O16 W6 O8 155.6(2) 4_565 .
O8 W6 O8 86.3(3) 4_565 .
O36 W6 O1 172.5(3) . .
O16 W6 O1 83.2(2) . .
O16 W6 O1 83.2(2) 4_565 .
O8 W6 O1 72.5(2) 4_565 .
O8 W6 O1 72.5(2) . .
O34 W7 O13 103.6(3) . .
O34 W7 O6 98.2(3) . .
O13 W7 O6 89.5(2) . .
O34 W7 O21 99.5(3) . .
O13 W7 O21 156.7(3) . .
O6 W7 O21 90.3(3) . .
O34 W7 O7 98.0(3) . .
O13 W7 O7 85.2(2) . .
O6 W7 O7 163.7(2) . .
O21 W7 O7 88.5(3) . .
O34 W7 O9 172.4(3) . .
O13 W7 O9 84.0(2) . .
O6 W7 O9 82.4(2) . .
O21 W7 O9 72.9(2) . .
O7 W7 O9 81.7(2) . .
O29 W8 O15 103.1(3) . .
O29 W8 O15 103.1(3) . 4_565
O15 W8 O15 85.7(3) . 4_565
O29 W8 O14 100.9(3) . .
O15 W8 O14 88.4(2) . .
O15 W8 O14 156.0(2) 4_565 .
O29 W8 O14 100.9(3) . 4_565
O15 W8 O14 156.0(2) . 4_565
O15 W8 O14 88.4(2) 4_565 4_565
O14 W8 O14 87.7(3) . 4_565
O29 W8 O11 170.9(4) . .
O15 W8 O11 83.5(2) . .
O15 W8 O11 83.5(2) 4_565 .
O14 W8 O11 72.7(2) . .
O14 W8 O11 72.7(2) 4_565 .
O18 W9 O26 102.7(2) . .
O18 W9 O24 102.0(3) . .
O26 W9 O24 86.1(2) . .
O18 W9 O5 100.2(3) . .
O26 W9 O5 157.1(3) . .
O24 W9 O5 88.9(3) . .
O18 W9 O14 100.2(3) . .
O26 W9 O14 89.1(2) . .
O24 W9 O14 157.7(2) . .
O5 W9 O14 87.1(3) . .
O18 W9 O11 171.0(2) . .
O26 W9 O11 84.8(2) . .
O24 W9 O11 83.4(2) . .
O5 W9 O11 72.5(3) . .
O14 W9 O11 74.5(2) . .
O4 W10 O12 102.5(2) . .
O4 W10 O7 103.6(3) . .
O12 W10 O7 85.8(2) . .
O4 W10 O8 98.7(3) . .
O12 W10 O8 90.5(2) . .
O7 W10 O8 157.6(2) . .
O4 W10 O10 101.1(3) . .
O12 W10 O10 156.3(2) . .
O7 W10 O10 87.6(3) . .
O8 W10 O10 87.0(3) . .
O4 W10 O1 170.2(3) . .
O12 W10 O1 84.1(2) . .
O7 W10 O1 83.8(3) . .
O8 W10 O1 73.9(2) . .
O10 W10 O1 72.5(2) . .
O18 Mn1 N1 165.1(3) . .
O18 Mn1 N4 96.5(3) . .
N1 Mn1 N4 98.3(3) . .
O18 Mn1 N2 91.2(3) . .
N1 Mn1 N2 74.6(3) . .
N4 Mn1 N2 165.3(3) . .
O18 Mn1 N3 94.5(3) . .
N1 Mn1 N3 90.7(3) . .
N4 Mn1 N3 73.9(3) . .
N2 Mn1 N3 93.0(3) . .
O18 Mn1 O4 86.1(2) . 1_556
N1 Mn1 O4 91.0(3) . 1_556
N4 Mn1 O4 97.0(3) . 1_556
N2 Mn1 O4 96.1(2) . 1_556
N3 Mn1 O4 170.9(3) . 1_556
O1W' O1W O1W 96(6) 4_565 4_565
O1W' O1W O1W' 64(7) 4_565 .
O1W O1W O1W' 32(3) 4_565 .
O1W O1W' O1W' 84(6) 4_565 4_565
O1W O1W' O1W 51(6) 4_565 .
O1W' O1W' O1W 32(3) 4_565 .
P2 O1 W10 125.1(3) . 4_565
P2 O1 W10 125.1(3) . .
W10 O1 W10 91.9(2) 4_565 .
P2 O1 W6 124.1(4) . .
W10 O1 W6 90.1(2) 4_565 .
W10 O1 W6 90.1(2) . .
W4 O2 W3 164.0(3) . .
W1 O3 W2 164.3(3) . .
W10 O4 Mn1 131.8(3) . 1_554
W9 O5 W9 123.5(4) . 4_565
W5 O6 W7 161.0(3) . .
W10 O7 W7 150.0(3) . .
W10 O8 W6 123.5(3) . .
P2 O9 W7 127.8(2) . 4_565
P2 O9 W7 127.8(2) . .
W7 O9 W7 90.6(3) 4_565 .
W10 O10 W10 122.9(4) 4_565 .
P1 O11 W9 125.4(2) . .
P1 O11 W9 125.4(2) . 4_565
W9 O11 W9 91.6(3) . 4_565
P1 O11 W8 123.5(4) . .
W9 O11 W8 90.3(2) . .
W9 O11 W8 90.3(2) 4_565 .
W10 O12 W1 152.6(3) . .
W1 O13 W7 153.4(3) . .
W9 O14 W8 122.5(3) . .
W8 O15 W3 152.4(3) . .
W6 O16 W4 152.4(3) . .
W5 O17 W5 123.0(4) . 4_565
W9 O18 Mn1 164.7(3) . .
W4 O19 W4 151.8(4) . 4_565
W3 O20 W3 149.7(5) . 4_565
W7 O21 W7 123.3(4) . 4_565
W5 O22 W2 152.3(3) . .
W1 O23 W4 123.5(3) . .
W9 O24 W5 150.8(3) . .
P1 O25 W3 128.8(3) . .
P1 O25 W2 128.5(3) . .
W3 O25 W2 89.68(18) . .
W9 O26 W2 152.2(3) . .
P1 O27 W5 127.7(2) . .
P1 O27 W5 127.7(2) . 4_565
W5 O27 W5 91.2(3) . 4_565
P2 O28 W4 128.6(3) . .
P2 O28 W1 128.3(3) . .
W4 O28 W1 90.45(19) . .
W2 O30 W3 122.8(3) . .
C1 C1 N5' 72(3) 4_565 4_565
C1 C1 N5' 57(3) 4_565 .
N5' C1 N5' 14(5) 4_565 .
C1 C1 N5 157(2) 4_565 .
N5' C1 N5 101(4) 4_565 .
N5' C1 N5 114(3) . .
C1 C1 C2 97.2(16) 4_565 .
N5' C1 C2 111(3) 4_565 .
N5' C1 C2 110(3) . .
N5 C1 C2 65(2) . .
C1 C1 C3 72.7(10) 4_565 .
N5' C1 C3 34.3(18) 4_565 .
N5' C1 C3 36.0(17) . .
N5 C1 C3 89(2) . .
C2 C1 C3 76.5(18) . .
C1 C1 C2 49.1(9) 4_565 4_565
N5' C1 C2 92(3) 4_565 4_565
N5' C1 C2 82(3) . 4_565
N5 C1 C2 112(2) . 4_565
C2 C1 C2 48.2(18) . 4_565
C3 C1 C2 66.4(14) . 4_565
C1 C1 H1 126.5 4_565 .
N5' C1 H1 120.3 4_565 .
N5' C1 H1 127.1 . .
N5 C1 H1 76.2 . .
C2 C1 H1 119.8 . .
C3 C1 H1 147.7 . .
C2 C1 H1 145.7 4_565 .
N6 C2 C2 59.0(11) . 4_565
N6 C2 C1 95(2) . .
C2 C2 C1 82.8(16) 4_565 .
N6 C2 N5 107(2) . .
C2 C2 N5 135.8(16) 4_565 .
C1 C2 N5 55.3(18) . .
N6 C2 C1 76.8(17) . 4_565
C2 C2 C1 49.1(9) 4_565 4_565
C1 C2 C1 33.7(19) . 4_565
N5 C2 C1 88.1(17) . 4_565
N6 C2 H2 130.9 . .
C2 C2 H2 131.1 4_565 .
C1 C2 H2 131.5 . .
N5 C2 H2 91.0 . .
C1 C2 H2 150.8 4_565 .
N5' C3 N5' 18(6) 4_565 .
N5' C3 N6 122(3) 4_565 .
N5' C3 N6 122(3) . .
N5' C3 C1 37.3(19) 4_565 .
N5' C3 C1 45(3) . .
N6 C3 C1 84.8(15) . .
N5' C3 C1 45(3) 4_565 4_565
N5' C3 C1 37.3(19) . 4_565
N6 C3 C1 84.8(15) . 4_565
C1 C3 C1 34.6(19) . 4_565
N5' C3 H3 120.3 4_565 .
N5' C3 H3 120.3 . .
N6 C3 H3 117.2 . .
C1 C3 H3 152.5 . .
C1 C3 H3 152.5 4_565 .
C12 C4 C5 120.6(9) . .
C12 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N2 C5 C4 120.2(10) . .
N2 C5 C10 116.5(8) . .
C4 C5 C10 123.4(9) . .
N2 C7 C15 122.9(10) . .
N2 C7 H7 118.5 . .
C15 C7 H7 118.5 . .
C19 C9 C10 118.4(10) . .
C19 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N1 C10 C9 122.2(10) . .
N1 C10 C5 115.5(8) . .
C9 C10 C5 122.3(9) . .
N4 C11 C24 120.6(12) . .
N4 C11 C21 115.9(9) . .
C24 C11 C21 123.5(11) . .
C4 C12 C15 118.9(9) . .
C4 C12 H12 120.6 . .
C15 C12 H12 120.6 . .
C12 C15 C7 118.6(11) . .
C12 C15 H15 120.7 . .
C7 C15 H15 120.7 . .
C19 C16 C18 117.7(11) . .
C19 C16 H16 121.1 . .
C18 C16 H16 121.1 . .
N1 C18 C16 121.6(10) . .
N1 C18 H18 119.2 . .
C16 C18 H18 119.2 . .
C9 C19 C16 121.4(10) . .
C9 C19 H19 119.3 . .
C16 C19 H19 119.3 . .
N4 C20 C29 124.1(12) . .
N4 C20 H20 118.0 . .
C29 C20 H20 118.0 . .
N3 C21 C31 119.3(12) . .
N3 C21 C11 116.0(10) . .
C31 C21 C11 124.6(12) . .
C30 C22 C23 121.5(14) . .
C30 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
N3 C23 C22 121.8(12) . .
N3 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C32 C24 C11 121.1(13) . .
C32 C24 H24 119.5 . .
C11 C24 H24 119.5 . .
C20 C29 C32 116.8(13) . .
C20 C29 H29 121.6 . .
C32 C29 H29 121.6 . .
C22 C30 C31 119.8(13) . .
C22 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C30 C31 C21 118.8(13) . .
C30 C31 H31 120.6 . .
C21 C31 H31 120.6 . .
C24 C32 C29 119.8(12) . .
C24 C32 H32 120.1 . .
C29 C32 H32 120.1 . .
C36 C35 N8 109.5(14) . .
C36 C35 H35 125.3 . .
N8 C35 H35 125.3 . .
C35 C36 N7 111.1(15) . .
C35 C36 H36 124.5 . .
N7 C36 H36 124.5 . .
N7 C37 N8 108.5(14) . .
N7 C37 H37 125.8 . .
N8 C37 H37 125.8 . .
C10 N1 C18 118.6(9) . .
C10 N1 Mn1 117.8(7) . .
C18 N1 Mn1 123.5(7) . .
C7 N2 C5 118.9(8) . .
C7 N2 Mn1 125.6(6) . .
C5 N2 Mn1 115.5(6) . .
C23 N3 C21 118.7(10) . .
C23 N3 Mn1 125.7(7) . .
C21 N3 Mn1 115.1(8) . .
C11 N4 C20 117.6(9) . .
C11 N4 Mn1 118.0(7) . .
C20 N4 Mn1 123.8(7) . .
C1 N5 C2 59.8(16) . .
N5' N5' C3 81(3) 4_565 .
N5' N5' C1 109(3) 4_565 4_565
C3 N5' C1 108(3) . 4_565
N5' N5' C1 57(3) 4_565 .
C3 N5' C1 99(4) . .
C1 N5' C1 51(3) 4_565 .
C3 N6 C2 100.5(16) . .
C3 N6 C2 100.5(16) . 4_565
C2 N6 C2 62(2) . 4_565
C36 N7 C37 106.9(13) . .
C37 N8 C35 104.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O25 1.526(6) .
P1 O25 1.526(6) 4_565
P1 O27 1.527(8) .
P1 O11 1.587(7) .
P2 O9 1.521(8) .
P2 O28 1.530(6) 4_565
P2 O28 1.530(5) .
P2 O1 1.585(7) .
W1 O32 1.699(6) .
W1 O13 1.879(5) .
W1 O3 1.891(5) .
W1 O23 1.905(6) .
W1 O12 1.948(5) .
W1 O28 2.365(5) .
W2 O35 1.698(6) .
W2 O3 1.896(5) .
W2 O30 1.901(6) .
W2 O22 1.908(5) .
W2 O26 1.933(6) .
W2 O25 2.390(5) .
W3 O37 1.694(6) .
W3 O15 1.908(6) .
W3 O2 1.911(5) .
W3 O30 1.917(6) .
W3 O20 1.923(2) .
W3 O25 2.364(6) .
W4 O33 1.695(6) .
W4 O2 1.899(5) .
W4 O19 1.8990(19) .
W4 O23 1.907(6) .
W4 O16 1.928(5) .
W4 O28 2.364(6) .
W5 O31 1.694(6) .
W5 O6 1.880(6) .
W5 O22 1.882(6) .
W5 O17 1.926(4) .
W5 O24 1.937(5) .
W5 O27 2.368(6) .
W6 O36 1.708(9) .
W6 O16 1.886(5) .
W6 O16 1.886(5) 4_565
W6 O8 1.933(5) 4_565
W6 O8 1.933(5) .
W6 O1 2.401(8) .
W7 O34 1.700(6) .
W7 O13 1.898(5) .
W7 O6 1.919(6) .
W7 O21 1.920(4) .
W7 O7 1.961(6) .
W7 O9 2.378(5) .
W8 O29 1.700(8) .
W8 O15 1.905(6) .
W8 O15 1.905(6) 4_565
W8 O14 1.928(6) .
W8 O14 1.928(6) 4_565
W8 O11 2.409(7) .
W9 O18 1.728(6) .
W9 O26 1.876(6) .
W9 O24 1.892(6) .
W9 O5 1.907(4) .
W9 O14 1.915(6) .
W9 O11 2.344(5) .
W10 O4 1.732(5) .
W10 O12 1.873(5) .
W10 O7 1.896(6) .
W10 O8 1.898(6) .
W10 O10 1.938(3) .
W10 O1 2.369(5) .
Mn1 O18 2.098(6) .
Mn1 N1 2.176(8) .
Mn1 N4 2.201(8) .
Mn1 N2 2.208(8) .
Mn1 N3 2.263(9) .
Mn1 O4 2.303(6) 1_556
O1W O1W' 0.49(5) 4_565
O1W O1W 0.72(6) 4_565
O1W O1W' 0.91(3) .
O1W' O1W 0.49(5) 4_565
O1W' O1W' 0.83(6) 4_565
O1 W10 2.369(5) 4_565
O4 Mn1 2.303(6) 1_554
O5 W9 1.907(4) 4_565
O9 W7 2.378(5) 4_565
O10 W10 1.938(3) 4_565
O11 W9 2.344(5) 4_565
O17 W5 1.926(4) 4_565
O19 W4 1.8991(19) 4_565
O20 W3 1.923(2) 4_565
O21 W7 1.920(4) 4_565
O27 W5 2.368(6) 4_565
C1 C1 1.13(6) 4_565
C1 N5' 1.22(4) 4_565
C1 N5' 1.37(5) .
C1 N5 1.46(4) .
C1 C2 1.539(10) .
C1 C3 1.90(4) .
C1 C2 2.02(3) 4_565
C1 H1 0.9799 .
C2 N6 1.48(3) .
C2 C2 1.52(6) 4_565
C2 N5 1.61(4) .
C2 C1 2.02(3) 4_565
C2 H2 0.9800 .
C3 N5' 1.13(3) 4_565
C3 N5' 1.13(3) .
C3 N6 1.32(2) .
C3 C1 1.90(4) 4_565
C3 H3 0.9299 .
C4 C12 1.363(15) .
C4 C5 1.407(13) .
C4 H4 0.9300 .
C5 N2 1.348(11) .
C5 C10 1.484(13) .
C7 N2 1.342(12) .
C7 C15 1.385(13) .
C7 H7 0.9300 .
C9 C19 1.336(15) .
C9 C10 1.395(12) .
C9 H9 0.9300 .
C10 N1 1.331(11) .
C11 N4 1.335(12) .
C11 C24 1.390(15) .
C11 C21 1.507(16) .
C12 C15 1.382(15) .
C12 H12 0.9300 .
C15 H15 0.9300 .
C16 C19 1.382(16) .
C16 C18 1.386(14) .
C16 H16 0.9300 .
C18 N1 1.355(13) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N4 1.339(13) .
C20 C29 1.364(15) .
C20 H20 0.9300 .
C21 N3 1.355(13) .
C21 C31 1.412(16) .
C22 C30 1.290(18) .
C22 C23 1.362(15) .
C22 H22 0.9300 .
C23 N3 1.329(14) .
C23 H23 0.9300 .
C24 C32 1.312(19) .
C24 H24 0.9300 .
C29 C32 1.397(19) .
C29 H29 0.9300 .
C30 C31 1.373(19) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C35 C36 1.29(2) .
C35 N8 1.39(2) .
C35 H35 0.9300 .
C36 N7 1.33(2) .
C36 H36 0.9300 .
C37 N7 1.362(19) .
C37 N8 1.39(2) .
C37 H37 0.9300 .
N5' N5' 0.36(13) 4_565
N5' C1 1.22(4) 4_565
N6 C2 1.48(3) 4_565
