#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034215.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_7034215
loop_
_publ_author_name
'Luan, Lindong'
'Li, Jing'
'Yin, Changzhen'
'Lin, Zhien'
'Huang, Hui'
_publ_section_title
;
 Solvent-free synthesis of new inorganic-organic hybrid solids with finely
 tuned manganese oxalate structures.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5974
_journal_page_last               5977
_journal_paper_doi               10.1039/c5dt00431d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C7 H13 Mn2 N2 O12 P'
_chemical_formula_weight         458.04
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8041(3)
_cell_length_b                   16.2451(3)
_cell_length_c                   11.5352(2)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6160
_cell_measurement_theta_min      3.8440
_cell_volume                     2954.90(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18797
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    15.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+1.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4648
_reflns_number_total             5270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00431d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034215--7034217.cif.'
_cod_original_cell_volume        2954.92(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7034215
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_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
Mn1 Mn 0.80625(3) 0.41538(3) 0.21749(4) 0.01744(14) Uani 1 1 d .
Mn2 Mn 0.64177(3) 0.53986(3) 0.30518(5) 0.01940(15) Uani 1 1 d .
Mn3 Mn 0.30920(3) 0.41403(3) 0.19972(4) 0.01796(15) Uani 1 1 d .
Mn4 Mn 0.14426(3) 0.54177(3) 0.28377(4) 0.01864(15) Uani 1 1 d .
P1 P 0.24987(5) 0.21556(5) 0.17048(7) 0.02029(19) Uani 1 1 d .
P2 P 0.24551(5) 0.72191(5) 0.23775(7) 0.01937(19) Uani 1 1 d .
O1 O 0.26251(17) 0.29994(15) 0.2235(2) 0.0325(6) Uani 1 1 d .
O2 O 0.31451(16) 0.15535(16) 0.2227(2) 0.0309(6) Uani 1 1 d .
O3 O 0.24398(16) 0.21493(19) 0.0398(2) 0.0363(6) Uani 1 1 d .
O4 O 0.15841(15) 0.18866(16) 0.2096(2) 0.0302(6) Uani 1 1 d .
H1 H 0.1572 0.1386 0.2181 0.045 Uiso 1 1 calc R
O5 O 0.17731(17) 0.66323(16) 0.2728(2) 0.0322(6) Uani 1 1 d .
O6 O 0.24206(15) 0.80061(15) 0.3062(2) 0.0263(5) Uani 1 1 d .
O7 O 0.24373(15) 0.73353(18) 0.1083(2) 0.0340(6) Uani 1 1 d .
O8 O 0.33633(16) 0.68390(17) 0.2804(2) 0.0320(6) Uani 1 1 d .
H2 H 0.3392 0.6361 0.2580 0.048 Uiso 1 1 calc R
O9 O 0.74834(15) 0.45888(15) 0.3694(2) 0.0240(5) Uani 1 1 d .
O10 O 0.84333(16) 0.44284(17) 0.5197(2) 0.0297(6) Uani 1 1 d .
O11 O 0.65097(15) 0.54878(17) 0.4999(2) 0.0273(6) Uani 1 1 d .
O12 O 0.74640(15) 0.53316(16) 0.6502(2) 0.0239(5) Uani 1 1 d .
O13 O 0.56566(15) 0.42592(16) 0.3129(2) 0.0293(6) Uani 1 1 d .
O14 O 0.43754(14) 0.37705(15) 0.2569(2) 0.0264(5) Uani 1 1 d .
O15 O 0.51487(16) 0.57802(17) 0.2555(3) 0.0385(7) Uani 1 1 d .
O16 O 0.38401(15) 0.53219(15) 0.2145(2) 0.0289(6) Uani 1 1 d .
O17 O 0.32866(16) 0.42335(16) 0.0117(2) 0.0265(5) Uani 1 1 d .
O18 O 0.29633(14) 0.50360(15) -0.14246(19) 0.0216(5) Uani 1 1 d .
O19 O 0.20540(14) 0.49599(15) 0.12584(19) 0.0223(5) Uani 1 1 d .
O20 O 0.16457(15) 0.56611(16) -0.0344(2) 0.0261(5) Uani 1 1 d .
O21 O 0.06995(15) 0.42700(15) 0.2846(2) 0.0285(6) Uani 1 1 d .
O22 O -0.06091(14) 0.37838(15) 0.2499(2) 0.0262(5) Uani 1 1 d .
O23 O 0.01244(15) 0.58032(16) 0.2659(3) 0.0320(6) Uani 1 1 d .
O24 O -0.12023(15) 0.53364(15) 0.2488(3) 0.0305(6) Uani 1 1 d .
N1 N -0.10292(18) 0.2483(2) 0.5461(3) 0.0292(7) Uani 1 1 d .
H3 H -0.1384 0.2432 0.4832 0.035 Uiso 1 1 calc R
H4 H -0.1262 0.2805 0.5976 0.035 Uiso 1 1 calc R
H5 H -0.0925 0.1989 0.5771 0.035 Uiso 1 1 calc R
N2 N 0.10074(18) 0.27427(19) 0.3989(3) 0.0265(6) Uani 1 1 d .
H6 H 0.1227 0.2471 0.3411 0.032 Uiso 1 1 calc R
H7 H 0.1392 0.2780 0.4586 0.032 Uiso 1 1 calc R
H8 H 0.0856 0.3246 0.3750 0.032 Uiso 1 1 calc R
N3 N -0.61611(18) 0.2420(2) 0.4354(3) 0.0320(7) Uani 1 1 d .
H9 H -0.6173 0.2574 0.3613 0.038 Uiso 1 1 calc R
H10 H -0.6615 0.2619 0.4676 0.038 Uiso 1 1 calc R
H11 H -0.6164 0.1873 0.4396 0.038 Uiso 1 1 calc R
N4 N -0.38706(18) 0.2923(2) 0.4738(3) 0.0289(7) Uani 1 1 d .
H12 H -0.3980 0.3382 0.4334 0.035 Uiso 1 1 calc R
H13 H -0.3399 0.2693 0.4507 0.035 Uiso 1 1 calc R
H14 H -0.3801 0.3044 0.5491 0.035 Uiso 1 1 calc R
C1 C 0.7766(2) 0.4696(2) 0.4725(3) 0.0205(7) Uani 1 1 d .
C2 C 0.7181(2) 0.5231(2) 0.5464(3) 0.0197(6) Uani 1 1 d .
C3 C 0.4905(2) 0.4333(2) 0.2735(3) 0.0213(7) Uani 1 1 d .
C4 C 0.4607(2) 0.5229(2) 0.2446(3) 0.0227(7) Uani 1 1 d .
C5 C 0.2862(2) 0.4775(2) -0.0415(3) 0.0189(6) Uani 1 1 d .
C6 C 0.21145(19) 0.5179(2) 0.0219(3) 0.0187(6) Uani 1 1 d .
C7 C -0.0085(2) 0.4348(2) 0.2638(3) 0.0211(7) Uani 1 1 d .
C8 C -0.0413(2) 0.5247(2) 0.2590(3) 0.0218(7) Uani 1 1 d .
C9 C -0.0218(2) 0.2858(2) 0.5128(3) 0.0314(8) Uani 1 1 d .
H15 H 0.0138 0.2979 0.5825 0.038 Uiso 1 1 calc R
H16 H -0.0339 0.3373 0.4725 0.038 Uiso 1 1 calc R
C10 C 0.0250(2) 0.2294(2) 0.4359(3) 0.0296(8) Uani 1 1 d .
H17 H -0.0120 0.2155 0.3671 0.036 Uiso 1 1 calc R
C11 C 0.0550(3) 0.1506(3) 0.4965(4) 0.0386(9) Uani 1 1 d .
H18 H 0.0926 0.1218 0.4487 0.058 Uiso 1 1 calc R
H19 H 0.0069 0.1164 0.5093 0.058 Uiso 1 1 calc R
H20 H 0.0842 0.1639 0.5697 0.058 Uiso 1 1 calc R
C12 C -0.5388(2) 0.2740(3) 0.4978(3) 0.0317(8) Uani 1 1 d .
H21 H -0.5410 0.2633 0.5803 0.038 Uiso 1 1 calc R
H22 H -0.5359 0.3331 0.4870 0.038 Uiso 1 1 calc R
C13 C -0.4592(2) 0.2338(2) 0.4539(3) 0.0274(8) Uani 1 1 d .
H23 H -0.4686 0.2238 0.3703 0.033 Uiso 1 1 calc R
C14 C -0.4356(3) 0.1533(3) 0.5135(4) 0.0411(10) Uani 1 1 d .
H24 H -0.3882 0.1293 0.4780 0.062 Uiso 1 1 calc R
H25 H -0.4830 0.1163 0.5060 0.062 Uiso 1 1 calc R
H26 H -0.4206 0.1633 0.5943 0.062 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O6 Mn1 O9 103.61(10) 2_645 .
O6 Mn1 O22 96.81(10) 2_645 1_655
O9 Mn1 O22 113.95(9) . 1_655
O6 Mn1 O20 95.56(10) 2_645 3_665
O9 Mn1 O20 149.41(9) . 3_665
O22 Mn1 O20 86.66(9) 1_655 3_665
O6 Mn1 O18 103.55(9) 2_645 3_665
O9 Mn1 O18 77.49(9) . 3_665
O22 Mn1 O18 153.63(9) 1_655 3_665
O20 Mn1 O18 74.96(8) 3_665 3_665
O6 Mn1 O24 171.13(10) 2_645 1_655
O9 Mn1 O24 80.38(10) . 1_655
O22 Mn1 O24 74.32(9) 1_655 1_655
O20 Mn1 O24 84.21(10) 3_665 1_655
O18 Mn1 O24 84.98(9) 3_665 1_655
O2 Mn2 O15 90.72(11) 2_655 .
O2 Mn2 O13 165.97(10) 2_655 .
O15 Mn2 O13 75.58(10) . .
O2 Mn2 O9 109.93(10) 2_655 .
O15 Mn2 O9 159.29(10) . .
O13 Mn2 O9 83.88(9) . .
O2 Mn2 O11 95.67(10) 2_655 .
O15 Mn2 O11 104.24(11) . .
O13 Mn2 O11 90.72(10) . .
O9 Mn2 O11 73.03(9) . .
O2 Mn2 O18 89.22(10) 2_655 3_665
O15 Mn2 O18 108.32(11) . 3_665
O13 Mn2 O18 92.21(10) . 3_665
O9 Mn2 O18 74.63(8) . 3_665
O11 Mn2 O18 147.00(9) . 3_665
O1 Mn3 O12 94.79(11) . 3_666
O1 Mn3 O14 92.70(10) . .
O12 Mn3 O14 106.63(9) 3_666 .
O1 Mn3 O17 105.74(11) . .
O12 Mn3 O17 147.56(9) 3_666 .
O14 Mn3 O17 97.37(9) . .
O1 Mn3 O19 109.42(10) . .
O12 Mn3 O19 75.10(9) 3_666 .
O14 Mn3 O19 157.70(9) . .
O17 Mn3 O19 74.50(8) . .
O1 Mn3 O16 164.82(11) . .
O12 Mn3 O16 80.87(10) 3_666 .
O14 Mn3 O16 74.84(9) . .
O17 Mn3 O16 84.81(10) . .
O19 Mn3 O16 83.66(9) . .
O5 Mn4 O23 87.90(10) . .
O5 Mn4 O21 162.54(10) . .
O23 Mn4 O21 74.71(9) . .
O5 Mn4 O12 110.83(10) . 3_666
O23 Mn4 O12 156.30(10) . 3_666
O21 Mn4 O12 86.39(9) . 3_666
O5 Mn4 O19 98.27(10) . .
O23 Mn4 O19 118.72(10) . .
O21 Mn4 O19 88.96(10) . .
O12 Mn4 O19 74.21(8) 3_666 .
O5 Mn4 O10 87.14(11) . 3_666
O23 Mn4 O10 94.66(10) . 3_666
O21 Mn4 O10 95.67(10) . 3_666
O12 Mn4 O10 72.76(9) 3_666 3_666
O19 Mn4 O10 146.25(9) . 3_666
O3 P1 O1 114.20(17) . .
O3 P1 O2 112.97(15) . .
O1 P1 O2 111.05(16) . .
O3 P1 O4 106.48(15) . .
O1 P1 O4 103.35(15) . .
O2 P1 O4 108.03(15) . .
O7 P2 O6 114.55(16) . .
O7 P2 O5 112.23(16) . .
O6 P2 O5 110.05(15) . .
O7 P2 O8 108.01(15) . .
O6 P2 O8 103.18(14) . .
O5 P2 O8 108.24(16) . .
P1 O1 Mn3 144.91(18) . .
P1 O2 Mn2 139.70(16) . 2_645
P1 O4 H1 109.5 . .
P2 O5 Mn4 144.33(17) . .
P2 O6 Mn1 137.47(16) . 2_655
P2 O8 H2 109.5 . .
C1 O9 Mn1 132.4(2) . .
C1 O9 Mn2 116.6(2) . .
Mn1 O9 Mn2 106.06(10) . .
C1 O10 Mn4 114.5(2) . 3_666
C2 O11 Mn2 114.3(2) . .
C2 O12 Mn3 132.3(2) . 3_666
C2 O12 Mn4 118.4(2) . 3_666
Mn3 O12 Mn4 106.99(10) 3_666 3_666
C3 O13 Mn2 114.3(2) . .
C3 O14 Mn3 116.6(2) . .
C4 O15 Mn2 116.5(2) . .
C4 O16 Mn3 114.4(2) . .
C5 O17 Mn3 115.2(2) . .
C5 O18 Mn1 115.2(2) . 3_665
C5 O18 Mn2 138.0(2) . 3_665
Mn1 O18 Mn2 101.81(9) 3_665 3_665
C6 O19 Mn3 115.5(2) . .
C6 O19 Mn4 137.9(2) . .
Mn3 O19 Mn4 103.45(9) . .
C6 O20 Mn1 115.7(2) . 3_665
C7 O21 Mn4 115.8(2) . .
C7 O22 Mn1 116.3(2) . 1_455
C8 O23 Mn4 116.4(2) . .
C8 O24 Mn1 114.5(2) . 1_455
C9 N1 H3 109.5 . .
C9 N1 H4 109.5 . .
H3 N1 H4 109.5 . .
C9 N1 H5 109.5 . .
H3 N1 H5 109.5 . .
H4 N1 H5 109.5 . .
C10 N2 H6 109.5 . .
C10 N2 H7 109.5 . .
H6 N2 H7 109.5 . .
C10 N2 H8 109.5 . .
H6 N2 H8 109.5 . .
H7 N2 H8 109.5 . .
C12 N3 H9 109.5 . .
C12 N3 H10 109.5 . .
H9 N3 H10 109.5 . .
C12 N3 H11 109.5 . .
H9 N3 H11 109.5 . .
H10 N3 H11 109.5 . .
C13 N4 H12 109.5 . .
C13 N4 H13 109.5 . .
H12 N4 H13 109.5 . .
C13 N4 H14 109.5 . .
H12 N4 H14 109.5 . .
H13 N4 H14 109.5 . .
O10 C1 O9 127.5(3) . .
O10 C1 C2 118.4(3) . .
O9 C1 C2 114.1(3) . .
O11 C2 O12 127.7(3) . .
O11 C2 C1 118.4(3) . .
O12 C2 C1 113.9(3) . .
O14 C3 O13 126.8(3) . .
O14 C3 C4 117.5(3) . .
O13 C3 C4 115.7(3) . .
O15 C4 O16 126.3(3) . .
O15 C4 C3 117.1(3) . .
O16 C4 C3 116.6(3) . .
O17 C5 O18 126.7(3) . .
O17 C5 C6 117.6(3) . .
O18 C5 C6 115.7(3) . .
O20 C6 O19 126.8(3) . .
O20 C6 C5 117.7(3) . .
O19 C6 C5 115.5(3) . .
O22 C7 O21 126.5(3) . .
O22 C7 C8 118.3(3) . .
O21 C7 C8 115.1(3) . .
O23 C8 O24 126.5(3) . .
O23 C8 C7 117.4(3) . .
O24 C8 C7 116.1(3) . .
N1 C9 C10 111.5(3) . .
N1 C9 H15 109.3 . .
C10 C9 H15 109.3 . .
N1 C9 H16 109.3 . .
C10 C9 H16 109.3 . .
H15 C9 H16 108.0 . .
N2 C10 C9 107.9(3) . .
N2 C10 C11 108.2(3) . .
C9 C10 C11 113.1(3) . .
N2 C10 H17 109.2 . .
C9 C10 H17 109.2 . .
C11 C10 H17 109.2 . .
C10 C11 H18 109.5 . .
C10 C11 H19 109.5 . .
H18 C11 H19 109.5 . .
C10 C11 H20 109.5 . .
H18 C11 H20 109.5 . .
H19 C11 H20 109.5 . .
N3 C12 C13 111.1(3) . .
N3 C12 H21 109.4 . .
C13 C12 H21 109.4 . .
N3 C12 H22 109.4 . .
C13 C12 H22 109.4 . .
H21 C12 H22 108.0 . .
N4 C13 C14 108.6(3) . .
N4 C13 C12 108.3(3) . .
C14 C13 C12 113.6(3) . .
N4 C13 H23 108.7 . .
C14 C13 H23 108.7 . .
C12 C13 H23 108.7 . .
C13 C14 H24 109.5 . .
C13 C14 H25 109.5 . .
H24 C14 H25 109.5 . .
C13 C14 H26 109.5 . .
H24 C14 H26 109.5 . .
H25 C14 H26 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.026(2) 2_645
Mn1 O9 2.150(2) .
Mn1 O22 2.192(2) 1_655
Mn1 O20 2.212(2) 3_665
Mn1 O18 2.218(2) 3_665
Mn1 O24 2.262(3) 1_655
Mn2 O2 2.032(3) 2_655
Mn2 O15 2.140(3) .
Mn2 O13 2.213(3) .
Mn2 O9 2.225(2) .
Mn2 O11 2.245(2) .
Mn2 O18 2.286(2) 3_665
Mn3 O1 2.020(3) .
Mn3 O12 2.170(2) 3_666
Mn3 O14 2.175(2) .
Mn3 O17 2.216(2) .
Mn3 O19 2.237(2) .
Mn3 O16 2.255(3) .
Mn4 O5 2.047(3) .
Mn4 O23 2.172(2) .
Mn4 O21 2.204(3) .
Mn4 O12 2.207(2) 3_666
Mn4 O19 2.245(2) .
Mn4 O10 2.276(2) 3_666
P1 O3 1.504(3) .
P1 O1 1.509(3) .
P1 O2 1.510(3) .
P1 O4 1.604(2) .
P2 O7 1.503(3) .
P2 O6 1.506(3) .
P2 O5 1.514(3) .
P2 O8 1.609(2) .
O2 Mn2 2.032(3) 2_645
O4 H1 0.8200 .
O6 Mn1 2.026(2) 2_655
O8 H2 0.8200 .
O9 C1 1.254(4) .
O10 C1 1.233(4) .
O10 Mn4 2.277(2) 3_666
O11 C2 1.230(4) .
O12 C2 1.260(4) .
O12 Mn3 2.170(2) 3_666
O12 Mn4 2.207(2) 3_666
O13 C3 1.249(4) .
O14 C3 1.245(4) .
O15 C4 1.240(4) .
O16 C4 1.247(4) .
O17 C5 1.243(4) .
O18 C5 1.260(4) .
O18 Mn1 2.218(2) 3_665
O18 Mn2 2.286(2) 3_665
O19 C6 1.261(4) .
O20 C6 1.232(4) .
O20 Mn1 2.212(2) 3_665
O21 C7 1.254(4) .
O22 C7 1.237(4) .
O22 Mn1 2.192(2) 1_455
O23 C8 1.238(4) .
O24 C8 1.254(4) .
O24 Mn1 2.262(2) 1_455
N1 C9 1.492(5) .
N1 H3 0.8900 .
N1 H4 0.8900 .
N1 H5 0.8900 .
N2 C10 1.488(4) .
N2 H6 0.8900 .
N2 H7 0.8900 .
N2 H8 0.8900 .
N3 C12 1.472(4) .
N3 H9 0.8900 .
N3 H10 0.8900 .
N3 H11 0.8900 .
N4 C13 1.490(5) .
N4 H12 0.8900 .
N4 H13 0.8900 .
N4 H14 0.8900 .
C1 C2 1.562(5) .
C3 C4 1.559(5) .
C5 C6 1.574(5) .
C7 C8 1.550(5) .
C9 C10 1.504(5) .
C9 H15 0.9700 .
C9 H16 0.9700 .
C10 C11 1.519(5) .
C10 H17 0.9800 .
C11 H18 0.9600 .
C11 H19 0.9600 .
C11 H20 0.9600 .
C12 C13 1.533(5) .
C12 H21 0.9700 .
C12 H22 0.9700 .
C13 C14 1.512(5) .
C13 H23 0.9800 .
C14 H24 0.9600 .
C14 H25 0.9600 .
C14 H26 0.9600 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 P1 O1 Mn3 -27.2(4) . .
O2 P1 O1 Mn3 101.9(3) . .
O4 P1 O1 Mn3 -142.5(3) . .
O12 Mn3 O1 P1 170.2(3) 3_666 .
O14 Mn3 O1 P1 -82.9(3) . .
O17 Mn3 O1 P1 15.5(3) . .
O19 Mn3 O1 P1 94.3(3) . .
O16 Mn3 O1 P1 -117.2(4) . .
O3 P1 O2 Mn2 -38.8(3) . 2_645
O1 P1 O2 Mn2 -168.6(2) . 2_645
O4 P1 O2 Mn2 78.7(3) . 2_645
O7 P2 O5 Mn4 77.9(3) . .
O6 P2 O5 Mn4 -153.3(3) . .
O8 P2 O5 Mn4 -41.2(3) . .
O23 Mn4 O5 P2 -152.8(3) . .
O21 Mn4 O5 P2 -147.7(3) . .
O12 Mn4 O5 P2 42.1(3) 3_666 .
O19 Mn4 O5 P2 -34.1(3) . .
O10 Mn4 O5 P2 112.4(3) 3_666 .
O7 P2 O6 Mn1 29.0(3) . 2_655
O5 P2 O6 Mn1 -98.5(2) . 2_655
O8 P2 O6 Mn1 146.1(2) . 2_655
O6 Mn1 O9 C1 106.6(3) 2_645 .
O22 Mn1 O9 C1 2.6(3) 1_655 .
O20 Mn1 O9 C1 -126.2(3) 3_665 .
O18 Mn1 O9 C1 -152.3(3) 3_665 .
O24 Mn1 O9 C1 -65.3(3) 1_655 .
O6 Mn1 O9 Mn2 -100.12(11) 2_645 .
O22 Mn1 O9 Mn2 155.93(10) 1_655 .
O20 Mn1 O9 Mn2 27.2(2) 3_665 .
O18 Mn1 O9 Mn2 1.02(10) 3_665 .
O24 Mn1 O9 Mn2 87.97(11) 1_655 .
O2 Mn2 O9 C1 73.8(3) 2_655 .
O15 Mn2 O9 C1 -101.5(4) . .
O13 Mn2 O9 C1 -108.8(2) . .
O11 Mn2 O9 C1 -16.1(2) . .
O18 Mn2 O9 C1 157.2(3) 3_665 .
O2 Mn2 O9 Mn1 -84.42(13) 2_655 .
O15 Mn2 O9 Mn1 100.2(3) . .
O13 Mn2 O9 Mn1 92.99(12) . .
O11 Mn2 O9 Mn1 -174.38(13) . .
O18 Mn2 O9 Mn1 -1.01(9) 3_665 .
O2 Mn2 O11 C2 -93.1(3) 2_655 .
O15 Mn2 O11 C2 174.7(2) . .
O13 Mn2 O11 C2 99.4(3) . .
O9 Mn2 O11 C2 16.0(2) . .
O18 Mn2 O11 C2 4.2(4) 3_665 .
O2 Mn2 O13 C3 -4.7(6) 2_655 .
O15 Mn2 O13 C3 8.0(2) . .
O9 Mn2 O13 C3 -174.6(3) . .
O11 Mn2 O13 C3 112.5(3) . .
O18 Mn2 O13 C3 -100.3(2) 3_665 .
O1 Mn3 O14 C3 -169.8(3) . .
O12 Mn3 O14 C3 -74.0(3) 3_666 .
O17 Mn3 O14 C3 84.0(3) . .
O19 Mn3 O14 C3 17.2(4) . .
O16 Mn3 O14 C3 1.4(2) . .
O2 Mn2 O15 C4 171.6(3) 2_655 .
O13 Mn2 O15 C4 -5.3(3) . .
O9 Mn2 O15 C4 -12.8(5) . .
O11 Mn2 O15 C4 -92.4(3) . .
O18 Mn2 O15 C4 82.2(3) 3_665 .
O1 Mn3 O16 C4 37.1(5) . .
O12 Mn3 O16 C4 111.4(3) 3_666 .
O14 Mn3 O16 C4 1.3(2) . .
O17 Mn3 O16 C4 -97.8(3) . .
O19 Mn3 O16 C4 -172.7(3) . .
O1 Mn3 O17 C5 118.1(2) . .
O12 Mn3 O17 C5 -9.1(3) 3_666 .
O14 Mn3 O17 C5 -146.9(2) . .
O19 Mn3 O17 C5 11.9(2) . .
O16 Mn3 O17 C5 -73.0(2) . .
O1 Mn3 O19 C6 -110.4(2) . .
O12 Mn3 O19 C6 159.7(2) 3_666 .
O14 Mn3 O19 C6 62.2(4) . .
O17 Mn3 O19 C6 -8.8(2) . .
O16 Mn3 O19 C6 77.5(2) . .
O1 Mn3 O19 Mn4 85.97(12) . .
O12 Mn3 O19 Mn4 -3.90(9) 3_666 .
O14 Mn3 O19 Mn4 -101.5(2) . .
O17 Mn3 O19 Mn4 -172.45(12) . .
O16 Mn3 O19 Mn4 -86.10(11) . .
O5 Mn4 O19 C6 -44.4(3) . .
O23 Mn4 O19 C6 47.7(3) . .
O21 Mn4 O19 C6 119.6(3) . .
O12 Mn4 O19 C6 -153.8(3) 3_666 .
O10 Mn4 O19 C6 -141.7(3) 3_666 .
O5 Mn4 O19 Mn3 113.26(11) . .
O23 Mn4 O19 Mn3 -154.60(10) . .
O21 Mn4 O19 Mn3 -82.70(10) . .
O12 Mn4 O19 Mn3 3.85(9) 3_666 .
O10 Mn4 O19 Mn3 16.0(2) 3_666 .
O5 Mn4 O21 C7 1.4(5) . .
O23 Mn4 O21 C7 6.7(3) . .
O12 Mn4 O21 C7 172.2(3) 3_666 .
O19 Mn4 O21 C7 -113.5(3) . .
O10 Mn4 O21 C7 100.0(3) 3_666 .
O5 Mn4 O23 C8 175.3(3) . .
O21 Mn4 O23 C8 -3.1(3) . .
O12 Mn4 O23 C8 -41.4(4) 3_666 .
O19 Mn4 O23 C8 77.0(3) . .
O10 Mn4 O23 C8 -97.7(3) 3_666 .
Mn4 O10 C1 O9 -169.0(3) 3_666 .
Mn4 O10 C1 C2 10.6(4) 3_666 .
Mn1 O9 C1 O10 -15.2(6) . .
Mn2 O9 C1 O10 -166.3(3) . .
Mn1 O9 C1 C2 165.2(2) . .
Mn2 O9 C1 C2 14.0(4) . .
Mn2 O11 C2 O12 166.8(3) . .
Mn2 O11 C2 C1 -14.7(4) . .
Mn3 O12 C2 O11 7.4(6) 3_666 .
Mn4 O12 C2 O11 167.6(3) 3_666 .
Mn3 O12 C2 C1 -171.1(2) 3_666 .
Mn4 O12 C2 C1 -10.9(4) 3_666 .
O10 C1 C2 O11 -178.9(3) . .
O9 C1 C2 O11 0.8(5) . .
O10 C1 C2 O12 -0.3(5) . .
O9 C1 C2 O12 179.4(3) . .
Mn3 O14 C3 O13 175.3(3) . .
Mn3 O14 C3 C4 -3.5(4) . .
Mn2 O13 C3 O14 172.0(3) . .
Mn2 O13 C3 C4 -9.1(4) . .
Mn2 O15 C4 O16 -178.6(3) . .
Mn2 O15 C4 C3 2.5(4) . .
Mn3 O16 C4 O15 177.8(3) . .
Mn3 O16 C4 C3 -3.4(4) . .
O14 C3 C4 O15 -176.3(3) . .
O13 C3 C4 O15 4.8(5) . .
O14 C3 C4 O16 4.8(5) . .
O13 C3 C4 O16 -174.2(3) . .
Mn3 O17 C5 O18 167.3(3) . .
Mn3 O17 C5 C6 -13.2(4) . .
Mn1 O18 C5 O17 169.7(3) 3_665 .
Mn2 O18 C5 O17 20.4(5) 3_665 .
Mn1 O18 C5 C6 -9.8(4) 3_665 .
Mn2 O18 C5 C6 -159.1(2) 3_665 .
Mn1 O20 C6 O19 -177.6(3) 3_665 .
Mn1 O20 C6 C5 1.2(4) 3_665 .
Mn3 O19 C6 O20 -175.8(3) . .
Mn4 O19 C6 O20 -20.0(5) . .
Mn3 O19 C6 C5 5.3(4) . .
Mn4 O19 C6 C5 161.2(2) . .
O17 C5 C6 O20 -173.5(3) . .
O18 C5 C6 O20 6.0(5) . .
O17 C5 C6 O19 5.4(5) . .
O18 C5 C6 O19 -175.1(3) . .
Mn1 O22 C7 O21 179.1(3) 1_455 .
Mn1 O22 C7 C8 1.0(4) 1_455 .
Mn4 O21 C7 O22 173.2(3) . .
Mn4 O21 C7 C8 -8.7(4) . .
Mn4 O23 C8 O24 179.8(3) . .
Mn4 O23 C8 C7 -0.1(4) . .
Mn1 O24 C8 O23 172.9(3) 1_455 .
Mn1 O24 C8 C7 -7.2(4) 1_455 .
O22 C7 C8 O23 -175.6(3) . .
O21 C7 C8 O23 6.1(5) . .
O22 C7 C8 O24 4.5(5) . .
O21 C7 C8 O24 -173.8(3) . .
N1 C9 C10 N2 175.2(3) . .
N1 C9 C10 C11 -65.2(4) . .
N3 C12 C13 N4 153.1(3) . .
N3 C12 C13 C14 -86.2(4) . .
