#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014999.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_7014999
loop_
_publ_author_name
'Yang, Weiting'
'Li, Jiyang'
'Na, Tianyi'
'Xu, Jin'
'Wang, Lei'
'Yu, Jihong'
'Xu, Ruren'
_publ_section_title
;
 (NH4)6[Mn3B6P9O36(OH)3]·4H2O: A new open-framework manganese
 borophosphate synthesized by using boric acid flux method
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2549
_journal_paper_doi               10.1039/c0dt01475c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'H35 B6 Mn3 N6 O43 P9'
_chemical_formula_sum            'B6 H35 Mn3 N6 O43 P9'
_chemical_formula_weight         1315.75
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 92.207(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.756(4)
_cell_length_b                   14.302(2)
_cell_length_c                   12.3243(19)
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.32
_cell_volume                     4184.2(11)
_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      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15138
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.143
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10093
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1114P)²+5.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                9317
_reflns_number_total             10093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01475C.TXT
_cod_data_source_block           MnBPO-CJ31
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4184.3(11)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'H35 B6 Mn3 N6 O43 P9'
_cod_database_code               7014999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.97027(3) -0.09954(5) 0.25151(6) 0.01368(17) Uani 1 1 d . . .
Mn2 Mn 0.81196(3) 0.22229(5) 0.23113(6) 0.01372(17) Uani 1 1 d . . .
Mn3 Mn 0.76579(3) 0.30784(5) 0.73415(7) 0.01520(17) Uani 1 1 d . . .
P1 P 1.0000 -0.01508(13) 0.5000 0.0138(3) Uani 1 2 d S . .
P2 P 0.94144(6) 0.12065(9) 0.21789(11) 0.0140(3) Uani 1 1 d . . .
P3 P 1.0000 -0.06435(13) 0.0000 0.0142(4) Uani 1 2 d S . .
P4 P 0.87814(5) 0.16302(9) 0.75982(11) 0.0131(3) Uani 1 1 d . . .
P5 P 0.77495(6) 0.44530(9) 0.22945(11) 0.0127(2) Uani 1 1 d . . .
P6 P 0.77737(6) 0.20677(10) 0.49343(11) 0.0147(3) Uani 1 1 d . . .
P7 P 0.74588(6) 0.24904(9) -0.01152(11) 0.0146(3) Uani 1 1 d . . .
P8 P 1.10672(6) -0.17439(9) 0.29319(11) 0.0147(3) Uani 1 1 d . . .
P9 P 0.63444(6) 0.24112(9) 0.71150(11) 0.0157(3) Uani 1 1 d . . .
P10 P 0.71926(6) 0.04360(10) 0.22744(12) 0.0196(3) Uani 1 1 d . . .
B1 B 1.0329(2) 0.0924(4) 0.3364(5) 0.0133(10) Uani 1 1 d . . .
B2 B 1.0391(2) 0.0690(4) 0.1427(4) 0.0136(11) Uani 1 1 d . . .
B3 B 0.7081(3) 0.1278(4) -0.1736(5) 0.0136(10) Uani 1 1 d . . .
B4 B 0.6955(2) 0.3149(4) 0.1682(5) 0.0134(10) Uani 1 1 d . . .
B5 B 0.6898(3) 0.2050(4) 0.3342(5) 0.0158(11) Uani 1 1 d . . .
B6 B 0.7776(2) 0.0891(4) 0.6770(5) 0.0132(10) Uani 1 1 d . . .
O1 O 1.13223(16) -0.2620(3) 0.3498(3) 0.0202(8) Uani 1 1 d . . .
O2 O 1.13502(17) -0.1619(3) 0.1823(3) 0.0198(8) Uani 1 1 d . . .
O3 O 1.04429(17) -0.1840(3) 0.2799(4) 0.0251(9) Uani 1 1 d . . .
O4 O 1.12601(19) -0.0900(3) 0.3667(4) 0.0244(9) Uani 1 1 d . . .
H4 H 1.1139 -0.0411 0.3399 0.080 Uiso 1 1 calc . . .
O5 O 0.92452(18) -0.2272(3) 0.2670(4) 0.0254(9) Uani 1 1 d . . .
O6 O 0.9697(2) -0.1227(3) 0.0818(3) 0.0238(9) Uani 1 1 d . . .
O7 O 0.95464(16) -0.0001(3) -0.0582(3) 0.0161(7) Uani 1 1 d . . .
O8 O 0.96531(17) -0.0729(3) 0.4188(3) 0.0186(8) Uani 1 1 d . . .
O9 O 1.04257(15) 0.0507(3) 0.4436(3) 0.0150(7) Uani 1 1 d . . .
O10 O 0.97676(16) 0.1384(3) 0.3283(3) 0.0158(7) Uani 1 1 d . . .
O11 O 0.98654(15) 0.1279(3) 0.1284(3) 0.0170(8) Uani 1 1 d . . .
O12 O 0.91578(17) 0.0236(3) 0.2192(3) 0.0189(8) Uani 1 1 d . . .
O13 O 1.03897(16) 0.0250(3) 0.2496(3) 0.0130(7) Uani 1 1 d . . .
O14 O 0.92325(16) 0.1691(3) 0.6711(3) 0.0176(8) Uani 1 1 d . . .
O15 O 0.91062(16) 0.1319(3) 0.8653(3) 0.0175(8) Uani 1 1 d . . .
O16 O 0.85036(17) 0.2561(3) 0.7753(3) 0.0201(8) Uani 1 1 d . . .
O17 O 0.83609(17) 0.0823(3) 0.7261(4) 0.0208(8) Uani 1 1 d . . .
O18 O 0.7862(2) 0.4488(3) 0.7242(4) 0.0339(11) Uani 1 1 d . . .
O19 O 0.74704(19) 0.3245(3) 0.9024(3) 0.0215(8) Uani 1 1 d . . .
O20 O 0.74481(16) 0.1517(3) 0.7392(3) 0.0149(7) Uani 1 1 d . . .
O21 O 0.7877(2) 0.2893(3) 0.5659(4) 0.0315(11) Uani 1 1 d . . .
O22 O 0.7810(2) 0.1146(3) 0.5622(3) 0.0237(9) Uani 1 1 d . . .
O23 O 0.81899(17) 0.1977(3) 0.4044(3) 0.0199(8) Uani 1 1 d . . .
O24 O 0.71546(19) 0.2089(5) 0.4445(4) 0.0437(15) Uani 1 1 d . . .
O25 O 0.74625(16) 0.4935(3) 0.3267(3) 0.0146(7) Uani 1 1 d . . .
O26 O 0.80247(17) 0.5250(3) 0.1652(3) 0.0180(8) Uani 1 1 d . . .
O27 O 0.67724(18) 0.3168(3) 0.6937(4) 0.0232(9) Uani 1 1 d . . .
O28 O 0.6305(2) 0.1765(3) 0.6054(4) 0.0286(10) Uani 1 1 d . . .
H28 H 0.6621 0.1579 0.5914 0.080 Uiso 1 1 calc . . .
O29 O 0.65321(16) 0.1749(3) 0.8091(3) 0.0185(8) Uani 1 1 d . . .
O30 O 0.72803(17) 0.4032(3) 0.1527(3) 0.0166(7) Uani 1 1 d . . .
O31 O 0.81789(17) 0.3751(3) 0.2663(3) 0.0189(8) Uani 1 1 d . . .
O32 O 0.69404(16) 0.2650(3) 0.0631(3) 0.0182(8) Uani 1 1 d . . .
O33 O 0.73258(18) 0.1519(3) -0.0637(3) 0.0203(8) Uani 1 1 d . . .
O34 O 0.79950(17) 0.2413(3) 0.0591(3) 0.0203(8) Uani 1 1 d . . .
O35 O 0.6867(3) 0.0406(5) 0.1117(5) 0.0588(19) Uani 1 1 d . . .
H35 H 0.6888 0.0919 0.0825 0.080 Uiso 1 1 calc . . .
O36 O 0.6849(2) 0.1090(3) 0.3001(6) 0.0510(17) Uani 1 1 d . . .
O37 O 0.77765(18) 0.0799(3) 0.2129(4) 0.0243(9) Uani 1 1 d . . .
O38 O 0.89954(17) 0.1998(3) 0.2049(3) 0.0201(8) Uani 1 1 d . . .
O39 O 0.71970(16) 0.2609(3) 0.2580(3) 0.0143(7) Uani 1 1 d . . .
O1W O 0.8297(3) 0.4709(5) 0.5097(6) 0.0553(16) Uani 1 1 d . . .
O2W O 0.9249(3) 0.2714(5) 0.4642(5) 0.0493(15) Uani 1 1 d . . .
O3W O 0.9189(3) 0.7094(5) 0.0086(5) 0.0491(14) Uani 1 1 d . . .
O4W O 0.6538(2) 0.4872(4) 0.5883(4) 0.0354(11) Uani 1 1 d . . .
N1 N 0.8749(5) 0.3643(9) 0.9691(9) 0.084(4) Uani 1 1 d . . .
N2 N 1.0000 0.3037(15) 0.0000 0.22(2) Uani 1 2 d S . .
N3 N 1.0080(5) 0.5711(8) 0.3461(10) 0.090(4) Uani 1 1 d . . .
N4 N 1.0469(6) 0.4910(10) 0.5237(12) 0.122(6) Uani 1 1 d . . .
N5 N 1.0189(4) 0.6495(6) 0.1785(7) 0.058(2) Uani 1 1 d . . .
N6 N 0.0000 0.7330(7) 0.5000 0.054(3) Uani 1 2 d S . .
N7 N 0.8370(3) 0.9926(8) 0.0373(6) 0.062(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O8 Mn1 O6 176.13(18) . . ?
O8 Mn1 O5 91.11(17) . . ?
O6 Mn1 O5 88.29(17) . . ?
O8 Mn1 O3 91.07(17) . . ?
O6 Mn1 O3 92.70(18) . . ?
O5 Mn1 O3 85.47(17) . . ?
O8 Mn1 O12 88.73(16) . . ?
O6 Mn1 O12 88.01(17) . . ?
O5 Mn1 O12 113.57(16) . . ?
O3 Mn1 O12 160.96(16) . . ?
O8 Mn1 O13 86.54(14) . . ?
O6 Mn1 O13 94.85(15) . . ?
O5 Mn1 O13 167.59(15) . . ?
O3 Mn1 O13 82.40(15) . . ?
O12 Mn1 O13 78.59(14) . . ?
O38 Mn2 O34 88.16(16) . . ?
O38 Mn2 O23 94.93(16) . . ?
O34 Mn2 O23 175.95(16) . . ?
O38 Mn2 O37 101.75(16) . . ?
O34 Mn2 O37 88.86(17) . . ?
O23 Mn2 O37 87.96(17) . . ?
O38 Mn2 O31 97.00(16) . . ?
O34 Mn2 O31 94.20(16) . . ?
O23 Mn2 O31 88.03(16) . . ?
O37 Mn2 O31 161.10(16) . . ?
O38 Mn2 O39 174.72(15) . . ?
O34 Mn2 O39 90.92(14) . . ?
O23 Mn2 O39 86.24(14) . . ?
O37 Mn2 O39 83.43(15) . . ?
O31 Mn2 O39 77.88(15) . . ?
O18 Mn3 O27 99.05(19) . . ?
O18 Mn3 O19 90.42(18) . . ?
O27 Mn3 O19 88.84(17) . . ?
O18 Mn3 O21 89.82(18) . . ?
O27 Mn3 O21 93.12(19) . . ?
O19 Mn3 O21 177.96(19) . . ?
O18 Mn3 O16 97.35(19) . . ?
O27 Mn3 O16 163.56(16) . . ?
O19 Mn3 O16 92.10(16) . . ?
O21 Mn3 O16 85.86(18) . . ?
O18 Mn3 O20 177.89(18) . . ?
O27 Mn3 O20 81.48(15) . . ?
O19 Mn3 O20 91.63(15) . . ?
O21 Mn3 O20 88.11(15) . . ?
O16 Mn3 O20 82.09(14) . . ?
O8 P1 O8 113.9(3) 2_756 . ?
O8 P1 O9 106.1(2) 2_756 . ?
O8 P1 O9 112.3(2) . . ?
O8 P1 O9 112.3(2) 2_756 2_756 ?
O8 P1 O9 106.1(2) . 2_756 ?
O9 P1 O9 106.0(3) . 2_756 ?
O38 P2 O12 115.0(2) . . ?
O38 P2 O11 109.9(2) . . ?
O12 P2 O11 110.7(2) . . ?
O38 P2 O10 107.1(2) . . ?
O12 P2 O10 109.7(2) . . ?
O11 P2 O10 103.8(2) . . ?
O6 P3 O6 113.0(4) . 2_755 ?
O6 P3 O7 110.8(2) . 2_755 ?
O6 P3 O7 106.9(2) 2_755 2_755 ?
O6 P3 O7 106.9(2) . . ?
O6 P3 O7 110.8(2) 2_755 . ?
O7 P3 O7 108.3(3) 2_755 . ?
O16 P4 O15 110.8(2) . . ?
O16 P4 O14 110.8(2) . . ?
O15 P4 O14 105.7(2) . . ?
O16 P4 O17 114.0(2) . . ?
O15 P4 O17 107.5(2) . . ?
O14 P4 O17 107.6(2) . . ?
O31 P5 O26 110.8(2) . . ?
O31 P5 O30 113.0(2) . . ?
O26 P5 O30 106.3(2) . . ?
O31 P5 O25 112.2(2) . . ?
O26 P5 O25 105.9(2) . . ?
O30 P5 O25 108.3(2) . . ?
O21 P6 O23 113.9(3) . . ?
O21 P6 O24 110.1(4) . . ?
O23 P6 O24 110.7(2) . . ?
O21 P6 O22 109.7(2) . . ?
O23 P6 O22 107.2(2) . . ?
O24 P6 O22 104.9(3) . . ?
O19 P7 O34 114.6(2) 1_554 . ?
O19 P7 O33 110.8(2) 1_554 . ?
O34 P7 O33 108.9(2) . . ?
O19 P7 O32 109.9(2) 1_554 . ?
O34 P7 O32 109.4(2) . . ?
O33 P7 O32 102.6(2) . . ?
O3 P8 O1 110.2(2) . . ?
O3 P8 O2 112.0(3) . . ?
O1 P8 O2 108.3(2) . . ?
O3 P8 O4 113.7(3) . . ?
O1 P8 O4 105.2(2) . . ?
O2 P8 O4 107.0(2) . . ?
O5 P9 O27 116.6(3) 4_656 . ?
O5 P9 O29 106.5(2) 4_656 . ?
O27 P9 O29 111.6(2) . . ?
O5 P9 O28 107.0(3) 4_656 . ?
O27 P9 O28 108.3(3) . . ?
O29 P9 O28 106.3(2) . . ?
O18 P10 O37 117.3(3) 4_646 . ?
O18 P10 O36 105.2(3) 4_646 . ?
O37 P10 O36 111.8(3) . . ?
O18 P10 O35 106.7(3) 4_646 . ?
O37 P10 O35 108.7(3) . . ?
O36 P10 O35 106.6(4) . . ?
O13 B1 O9 112.3(4) . . ?
O13 B1 O10 111.0(4) . . ?
O9 B1 O10 110.6(4) . . ?
O13 B1 O14 110.3(4) . 2_756 ?
O9 B1 O14 105.4(4) . 2_756 ?
O10 B1 O14 106.9(4) . 2_756 ?
O7 B2 O13 111.0(4) 2_755 . ?
O7 B2 O15 104.9(4) 2_755 2_756 ?
O13 B2 O15 110.3(4) . 2_756 ?
O7 B2 O11 113.8(4) 2_755 . ?
O13 B2 O11 108.4(4) . . ?
O15 B2 O11 108.4(4) 2_756 . ?
O20 B3 O29 109.8(4) 1_554 1_554 ?
O20 B3 O33 113.1(4) 1_554 . ?
O29 B3 O33 109.6(4) 1_554 . ?
O20 B3 O26 113.0(4) 1_554 4_645 ?
O29 B3 O26 108.0(4) 1_554 4_645 ?
O33 B3 O26 103.0(4) . 4_645 ?
O39 B4 O32 114.0(4) . . ?
O39 B4 O2 112.6(4) . 3_455 ?
O32 B4 O2 102.6(4) . 3_455 ?
O39 B4 O30 110.9(4) . . ?
O32 B4 O30 106.9(4) . . ?
O2 B4 O30 109.4(4) 3_455 . ?
O36 B5 O39 112.1(5) . . ?
O36 B5 O1 106.2(5) . 3_455 ?
O39 B5 O1 113.1(4) . 3_455 ?
O36 B5 O24 109.5(6) . . ?
O39 B5 O24 112.6(5) . . ?
O1 B5 O24 102.8(5) 3_455 . ?
O20 B6 O22 114.4(4) . . ?
O20 B6 O25 112.2(4) . 4_646 ?
O22 B6 O25 103.6(4) . 4_646 ?
O20 B6 O17 110.0(4) . . ?
O22 B6 O17 108.8(4) . . ?
O25 B6 O17 107.6(4) 4_646 . ?
B5 O1 P8 123.6(4) 3_545 . ?
B4 O2 P8 121.8(3) 3_545 . ?
P8 O3 Mn1 140.2(3) . . ?
P8 O4 H4 109.5 . . ?
P9 O5 Mn1 138.9(3) 4_646 . ?
P3 O6 Mn1 125.9(2) . . ?
B2 O7 P3 129.9(4) 2_755 . ?
P1 O8 Mn1 134.1(2) . . ?
B1 O9 P1 124.5(3) . . ?
B1 O10 P2 115.4(3) . . ?
B2 O11 P2 117.7(3) . . ?
P2 O12 Mn1 119.8(2) . . ?
B1 O13 B2 112.5(4) . . ?
B1 O13 Mn1 113.3(3) . . ?
B2 O13 Mn1 110.6(3) . . ?
B1 O14 P4 119.5(3) 2_756 . ?
B2 O15 P4 119.2(3) 2_756 . ?
P4 O16 Mn3 132.6(2) . . ?
B6 O17 P4 129.0(4) . . ?
P10 O18 Mn3 146.7(3) 4_656 . ?
P7 O19 Mn3 127.4(2) 1_556 . ?
B6 O20 B3 127.3(4) . 1_556 ?
B6 O20 Mn3 118.2(3) . . ?
B3 O20 Mn3 112.8(3) 1_556 . ?
P6 O21 Mn3 128.8(3) . . ?
B6 O22 P6 136.6(4) . . ?
P6 O23 Mn2 132.4(2) . . ?
B5 O24 P6 134.8(4) . . ?
B6 O25 P5 124.2(3) 4_656 . ?
B3 O26 P5 127.8(4) 4_655 . ?
P9 O27 Mn3 125.8(2) . . ?
P9 O28 H28 109.5 . . ?
B3 O29 P9 127.2(4) 1_556 . ?
B4 O30 P5 127.6(3) . . ?
P5 O31 Mn2 124.3(2) . . ?
B4 O32 P7 125.9(3) . . ?
B3 O33 P7 130.3(3) . . ?
P7 O34 Mn2 131.0(2) . . ?
P10 O35 H35 109.5 . . ?
B5 O36 P10 134.8(4) . . ?
P10 O37 Mn2 130.4(3) . . ?
P2 O38 Mn2 137.4(2) . . ?
B5 O39 B4 127.0(4) . . ?
B5 O39 Mn2 117.2(3) . . ?
B4 O39 Mn2 111.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O8 2.104(4) . ?
Mn1 O6 2.117(4) . ?
Mn1 O5 2.137(4) . ?
Mn1 O3 2.151(4) . ?
Mn1 O12 2.213(4) . ?
Mn1 O13 2.417(4) . ?
Mn2 O38 2.142(4) . ?
Mn2 O34 2.146(4) . ?
Mn2 O23 2.165(4) . ?
Mn2 O37 2.202(4) . ?
Mn2 O31 2.231(4) . ?
Mn2 O39 2.297(4) . ?
Mn3 O18 2.079(5) . ?
Mn3 O27 2.147(4) . ?
Mn3 O19 2.151(4) . ?
Mn3 O21 2.174(5) . ?
Mn3 O16 2.182(4) . ?
Mn3 O20 2.290(4) . ?
P1 O8 1.517(4) 2_756 ?
P1 O8 1.517(4) . ?
P1 O9 1.564(4) . ?
P1 O9 1.564(4) 2_756 ?
P2 O38 1.512(4) . ?
P2 O12 1.516(4) . ?
P2 O11 1.570(4) . ?
P2 O10 1.591(4) . ?
P3 O6 1.513(4) . ?
P3 O6 1.513(4) 2_755 ?
P3 O7 1.568(4) 2_755 ?
P3 O7 1.568(4) . ?
P4 O16 1.501(4) . ?
P4 O15 1.552(4) . ?
P4 O14 1.563(4) . ?
P4 O17 1.572(4) . ?
P5 O31 1.490(4) . ?
P5 O26 1.547(4) . ?
P5 O30 1.555(4) . ?
P5 O25 1.562(4) . ?
P6 O21 1.494(4) . ?
P6 O23 1.510(4) . ?
P6 O24 1.568(5) . ?
P6 O22 1.568(4) . ?
P7 O19 1.514(4) 1_554 ?
P7 O34 1.519(4) . ?
P7 O33 1.558(4) . ?
P7 O32 1.581(4) . ?
P8 O3 1.492(4) . ?
P8 O1 1.546(4) . ?
P8 O2 1.556(4) . ?
P8 O4 1.567(4) . ?
P9 O5 1.506(5) 4_656 ?
P9 O27 1.506(4) . ?
P9 O29 1.582(4) . ?
P9 O28 1.602(5) . ?
P10 O18 1.488(5) 4_646 ?
P10 O37 1.498(5) . ?
P10 O36 1.549(5) . ?
P10 O35 1.596(6) . ?
B1 O13 1.452(7) . ?
B1 O9 1.459(7) . ?
B1 O10 1.487(7) . ?
B1 O14 1.518(7) 2_756 ?
B2 O7 1.448(7) 2_755 ?
B2 O13 1.460(6) . ?
B2 O15 1.501(7) 2_756 ?
B2 O11 1.511(7) . ?
B3 O20 1.451(7) 1_554 ?
B3 O29 1.476(7) 1_554 ?
B3 O33 1.494(7) . ?
B3 O26 1.496(6) 4_645 ?
B4 O39 1.450(7) . ?
B4 O32 1.479(7) . ?
B4 O2 1.492(7) 3_455 ?
B4 O30 1.496(7) . ?
B5 O36 1.439(8) . ?
B5 O39 1.441(7) . ?
B5 O1 1.467(7) 3_455 ?
B5 O24 1.469(8) . ?
B6 O20 1.429(7) . ?
B6 O22 1.467(7) . ?
B6 O25 1.480(7) 4_646 ?
B6 O17 1.496(7) . ?
O1 B5 1.467(7) 3_545 ?
O2 B4 1.492(7) 3_545 ?
O4 H4 0.8200 . ?
O5 P9 1.506(5) 4_646 ?
O7 B2 1.448(7) 2_755 ?
O14 B1 1.518(7) 2_756 ?
O15 B2 1.501(7) 2_756 ?
O18 P10 1.488(5) 4_656 ?
O19 P7 1.514(4) 1_556 ?
O20 B3 1.451(7) 1_556 ?
O25 B6 1.480(7) 4_656 ?
O26 B3 1.496(6) 4_655 ?
O28 H28 0.8200 . ?
O29 B3 1.476(7) 1_556 ?
O35 H35 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O13 0.82 2.27 2.972(6) 144.0 .
O4 H4 O17 0.82 2.29 2.876(6) 128.3 2_756
O4 H4 O9 0.82 2.53 3.004(6) 118.1 .
O28 H28 O24 0.82 2.37 2.920(7) 125.6 .
O28 H28 O20 0.82 2.63 3.142(6) 122.1 .
O35 H35 O33 0.82 2.28 2.929(8) 136.0 .
O35 H35 O32 0.82 2.49 3.271(8) 159.4 .
