#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:14:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025370.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_7025370
loop_
_publ_author_name
'Inglis, Ross'
'Dalgarno, Scott J.'
'Brechin, Euan K.'
_publ_section_title
;
 A new family of Mn6 SMMs using phosphinate ligands
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4826
_journal_paper_doi               10.1039/b927303d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C72 H74 Mn6 N6 O24 P2'
_chemical_formula_sum            'C72 H74 Mn6 N6 O24 P2'
_chemical_formula_weight         1798.96
_chemical_name_common            RI2223
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.820(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.12(4)
_cell_length_b                   14.64(2)
_cell_length_c                   24.14(5)
_cell_measurement_temperature    100(2)
_cell_volume                     8242(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex 2'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55360
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.6604
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0420
_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)+(0.0662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                9129
_reflns_number_total             12230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927303d.txt
_cod_data_source_block           RI2223
_cod_original_cell_volume        8240(24)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7025370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.106615(13) 1.171365(18) 0.107221(13) 0.01479(8) Uani 1 1 d . A .
P1 P 0.18918(2) 1.01114(3) -0.01484(2) 0.01722(12) Uani 1 1 d . . .
O1 O 0.13670(6) 1.22489(9) 0.18340(6) 0.0200(3) Uani 1 1 d . . .
C1 C 0.14902(9) 1.31212(12) 0.19926(9) 0.0173(4) Uani 1 1 d . . .
Mn2 Mn 0.071436(13) 0.989285(17) 0.021479(13) 0.01345(8) Uani 1 1 d . . .
O2 O 0.04580(7) 1.30001(9) 0.01099(6) 0.0223(3) Uani 1 1 d . A .
C2 C 0.13150(9) 1.38649(12) 0.15837(9) 0.0186(4) Uani 1 1 d . . .
Mn3 Mn 0.032652(14) 1.192096(18) -0.036159(13) 0.01656(8) Uani 1 1 d . A .
O3 O 0.05702(6) 0.86074(8) 0.01918(6) 0.0164(3) Uani 1 1 d . . .
N3 N 0.12159(7) 0.97867(10) 0.10853(7) 0.0157(3) Uani 1 1 d . . .
C3 C 0.14429(10) 1.47679(13) 0.17951(10) 0.0240(5) Uani 1 1 d . . .
H3 H 0.1314 1.5261 0.1522 0.029 Uiso 1 1 calc R . .
O4 O 0.12753(6) 1.05333(8) 0.14492(6) 0.0195(3) Uani 1 1 d . . .
C4 C 0.17509(10) 1.49513(14) 0.23902(10) 0.0264(5) Uani 1 1 d . . .
H4 H 0.1840 1.5562 0.2525 0.032 Uiso 1 1 calc R . .
O5 O -0.01131(6) 1.26600(9) -0.10050(6) 0.0212(3) Uani 1 1 d . . .
C5 C 0.19286(10) 1.42211(14) 0.27909(10) 0.0250(5) Uani 1 1 d . . .
H5 H 0.2141 1.4340 0.3201 0.030 Uiso 1 1 calc R . .
O6 O 0.00908(6) 0.99904(8) -0.05662(6) 0.0173(3) Uani 1 1 d . . .
C6 C 0.17984(10) 1.33226(13) 0.25978(10) 0.0217(4) Uani 1 1 d . . .
H6 H 0.1920 1.2838 0.2879 0.026 Uiso 1 1 calc R . .
O7 O 0.13571(6) 0.96747(9) -0.01165(7) 0.0205(3) Uani 1 1 d . . .
C7 C 0.09731(9) 1.37414(12) 0.09550(9) 0.0197(4) Uani 1 1 d . A .
H7 H 0.0847 1.4272 0.0716 0.024 Uiso 1 1 calc R . .
O8 O 0.19931(6) 1.11217(9) 0.00142(6) 0.0214(3) Uani 1 1 d . . .
C8 C 0.09962(9) 0.80064(12) 0.04592(9) 0.0171(4) Uani 1 1 d . . .
O9 O 0.01814(7) 1.17083(11) 0.11568(8) 0.0319(4) Uani 1 1 d D . .
C9 C 0.14150(9) 0.81740(12) 0.10357(9) 0.0174(4) Uani 1 1 d . . .
O10 O 0.19212(6) 1.19019(9) 0.09787(6) 0.0212(3) Uani 1 1 d D . .
C10 C 0.18118(9) 0.74789(13) 0.13198(10) 0.0221(4) Uani 1 1 d . . .
H10 H 0.2077 0.7572 0.1716 0.027 Uiso 1 1 calc R . .
O11 O 0.10845(7) 1.21024(9) -0.06061(7) 0.0219(3) Uani 1 1 d D . .
C11 C 0.18213(10) 0.66655(13) 0.10332(11) 0.0263(5) Uani 1 1 d . . .
H11 H 0.2098 0.6211 0.1227 0.032 Uiso 1 1 calc R . .
O12 O 0.07464(6) 1.11839(8) 0.02989(6) 0.0150(3) Uani 1 1 d . . .
C12 C 0.14236(10) 0.65166(13) 0.04587(11) 0.0265(5) Uani 1 1 d . . .
H12 H 0.1433 0.5961 0.0259 0.032 Uiso 1 1 calc R . .
C13 C 0.10141(10) 0.71723(13) 0.01744(10) 0.0225(4) Uani 1 1 d . . .
H13 H 0.0743 0.7058 -0.0216 0.027 Uiso 1 1 calc R . .
C14 C 0.14552(9) 0.90391(12) 0.13463(9) 0.0185(4) Uani 1 1 d . . .
H14 H 0.1669 0.9056 0.1764 0.022 Uiso 1 1 calc R . .
C15 C -0.03383(9) 1.24718(14) -0.15881(9) 0.0200(4) Uani 1 1 d . . .
C16 C -0.03862(9) 1.15701(14) -0.18217(9) 0.0192(4) Uani 1 1 d . . .
C17 C -0.06498(10) 1.14288(15) -0.24440(9) 0.0242(5) Uani 1 1 d . . .
H17 H -0.0686 1.0825 -0.2598 0.029 Uiso 1 1 calc R . .
C18 C -0.08562(11) 1.21550(17) -0.28326(10) 0.0303(5) Uani 1 1 d . . .
H18 H -0.1029 1.2054 -0.3250 0.036 Uiso 1 1 calc R . .
C19 C -0.08061(11) 1.30438(16) -0.25996(10) 0.0317(5) Uani 1 1 d . . .
H19 H -0.0950 1.3544 -0.2864 0.038 Uiso 1 1 calc R . .
N20 N 0.08289(8) 1.29535(10) 0.06992(7) 0.0177(4) Uani 1 1 d . . .
C20 C -0.05513(10) 1.32043(15) -0.19929(10) 0.0268(5) Uani 1 1 d . . .
H20 H -0.0519 1.3812 -0.1846 0.032 Uiso 1 1 calc R . .
N21 N 0.00672(7) 1.08114(10) -0.08725(7) 0.0162(3) Uani 1 1 d . . .
C21 C -0.02147(9) 1.07726(13) -0.14445(9) 0.0188(4) Uani 1 1 d . A .
H21 H -0.0313 1.0188 -0.1625 0.023 Uiso 1 1 calc R . .
C22 C 0.25064(9) 0.94708(13) 0.03268(9) 0.0187(4) Uani 1 1 d . . .
C23 C 0.30397(10) 0.99042(14) 0.05946(11) 0.0275(5) Uani 1 1 d . . .
H23 H 0.3075 1.0538 0.0531 0.033 Uiso 1 1 calc R . .
C24 C 0.35170(11) 0.94098(17) 0.09524(12) 0.0357(6) Uani 1 1 d . . .
H24 H 0.3875 0.9710 0.1136 0.043 Uiso 1 1 calc R . .
C25 C 0.34728(11) 0.84788(16) 0.10436(11) 0.0313(5) Uani 1 1 d . . .
H25 H 0.3801 0.8143 0.1284 0.038 Uiso 1 1 calc R . .
C26 C 0.29475(10) 0.80419(14) 0.07816(10) 0.0253(5) Uani 1 1 d . . .
H26 H 0.2916 0.7407 0.0845 0.030 Uiso 1 1 calc R . .
C27 C 0.24672(9) 0.85343(13) 0.04255(9) 0.0201(4) Uani 1 1 d . . .
H27 H 0.2109 0.8232 0.0248 0.024 Uiso 1 1 calc R . .
C28 C 0.18655(10) 0.99723(13) -0.09020(10) 0.0213(4) Uani 1 1 d . . .
C29 C 0.15226(10) 0.92783(14) -0.12687(10) 0.0267(5) Uani 1 1 d . . .
H29 H 0.1296 0.8898 -0.1124 0.032 Uiso 1 1 calc R . .
C30 C 0.15167(11) 0.91501(16) -0.18460(11) 0.0335(6) Uani 1 1 d . . .
H30 H 0.1289 0.8679 -0.2092 0.040 Uiso 1 1 calc R . .
C31 C 0.18428(12) 0.97091(18) -0.20595(11) 0.0373(6) Uani 1 1 d . . .
H31 H 0.1839 0.9615 -0.2450 0.045 Uiso 1 1 calc R . .
C32 C 0.21744(11) 1.04055(17) -0.17084(11) 0.0322(6) Uani 1 1 d . . .
H32 H 0.2392 1.0791 -0.1861 0.039 Uiso 1 1 calc R . .
C33 C 0.21868(10) 1.05391(14) -0.11273(10) 0.0252(5) Uani 1 1 d . . .
H33 H 0.2414 1.1015 -0.0887 0.030 Uiso 1 1 calc R . .
C34 C 0.0056(3) 1.1847(4) 0.1666(3) 0.0753(16) Uiso 0.70 1 d P A 1
H34A H 0.0215 1.2434 0.1847 0.113 Uiso 0.70 1 calc PR A 1
H34B H 0.0226 1.1354 0.1952 0.113 Uiso 0.70 1 calc PR A 1
H34C H -0.0361 1.1849 0.1558 0.113 Uiso 0.70 1 calc PR A 1
C35 C 0.24517(11) 1.17635(18) 0.14741(11) 0.0353(6) Uani 1 1 d . A .
H35A H 0.2385 1.1811 0.1848 0.053 Uiso 1 1 calc R . .
H35B H 0.2729 1.2229 0.1467 0.053 Uiso 1 1 calc R . .
H35C H 0.2603 1.1156 0.1445 0.053 Uiso 1 1 calc R . .
C36 C 0.13037(11) 1.30061(13) -0.06230(11) 0.0283(5) Uani 1 1 d . . .
H36A H 0.0998 1.3390 -0.0895 0.042 Uiso 1 1 calc R . .
H36B H 0.1622 1.2972 -0.0764 0.042 Uiso 1 1 calc R . .
H36C H 0.1440 1.3272 -0.0222 0.042 Uiso 1 1 calc R . .
C34A C -0.0045(5) 1.2347(9) 0.1461(6) 0.089(4) Uiso 0.30 1 d P A 2
H34D H -0.0327 1.2039 0.1589 0.134 Uiso 0.30 1 calc PR A 2
H34E H -0.0231 1.2851 0.1191 0.134 Uiso 0.30 1 calc PR A 2
H34F H 0.0267 1.2587 0.1811 0.134 Uiso 0.30 1 calc PR A 2
H11S H 0.1357 1.1747 -0.0369 0.107 Uiso 1 1 d RD . .
H10S H 0.1947 1.1688 0.0660 0.107 Uiso 1 1 d RD . .
H9S H -0.0083 1.1402 0.0950 0.107 Uiso 1 1 d RD . .
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'
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_3
O1 Mn1 O12 178.78(6) .
O1 Mn1 O4 88.40(12) .
O12 Mn1 O4 92.25(12) .
O1 Mn1 N20 90.35(12) .
O12 Mn1 N20 88.96(12) .
O4 Mn1 N20 177.69(7) .
O1 Mn1 O10 89.74(10) .
O12 Mn1 O10 91.26(10) .
O4 Mn1 O10 93.10(8) .
N20 Mn1 O10 88.84(8) .
O1 Mn1 O9 87.99(10) .
O12 Mn1 O9 90.93(10) .
O4 Mn1 O9 93.29(8) .
N20 Mn1 O9 84.72(8) .
O10 Mn1 O9 173.15(6) .
O7 P1 O8 117.49(9) .
O7 P1 C22 108.25(13) .
O8 P1 C22 108.56(11) .
O7 P1 C28 107.59(10) .
O8 P1 C28 107.95(9) .
C22 P1 C28 106.48(13) .
C1 O1 Mn1 130.14(13) .
O1 C1 C6 118.50(17) .
O1 C1 C2 123.6(2) .
C6 C1 C2 117.9(2) .
O12 Mn2 O3 169.07(6) .
O12 Mn2 O6 90.99(6) .
O3 Mn2 O6 88.21(6) .
O12 Mn2 N3 88.86(6) .
O3 Mn2 N3 89.58(6) .
O6 Mn2 N3 167.51(7) .
O12 Mn2 O7 100.73(6) .
O3 Mn2 O7 90.20(7) .
O6 Mn2 O7 95.65(16) .
N3 Mn2 O7 96.65(15) .
O12 Mn2 O6 84.38(5) 5_575
O3 Mn2 O6 84.71(6) 5_575
O6 Mn2 O6 82.06(16) 5_575
N3 Mn2 O6 85.50(14) 5_575
O7 Mn2 O6 174.47(5) 5_575
N20 O2 Mn3 118.38(13) .
C3 C2 C1 119.7(2) .
C3 C2 C7 117.52(18) .
C1 C2 C7 122.66(19) .
O5 Mn3 O12 177.73(6) .
O5 Mn3 O2 86.23(14) .
O12 Mn3 O2 92.93(14) .
O5 Mn3 N21 90.08(14) .
O12 Mn3 N21 90.47(14) .
O2 Mn3 N21 171.55(7) .
O5 Mn3 O11 90.57(12) .
O12 Mn3 O11 91.60(12) .
O2 Mn3 O11 94.86(9) .
N21 Mn3 O11 92.78(10) .
C8 O3 Mn2 121.29(14) .
C14 N3 O4 116.2(2) .
C14 N3 Mn2 124.76(14) .
O4 N3 Mn2 118.83(14) .
C4 C3 C2 121.5(2) .
C4 C3 H3 119.2 .
C2 C3 H3 119.2 .
N3 O4 Mn1 117.64(17) .
C3 C4 C5 118.8(2) .
C3 C4 H4 120.6 .
C5 C4 H4 120.6 .
C15 O5 Mn3 129.87(15) .
C6 C5 C4 121.0(2) .
C6 C5 H5 119.5 .
C4 C5 H5 119.5 .
N21 O6 Mn2 115.63(13) .
N21 O6 Mn2 104.02(12) 5_575
Mn2 O6 Mn2 97.94(16) 5_575
C5 C6 C1 121.02(19) .
C5 C6 H6 119.5 .
C1 C6 H6 119.5 .
P1 O7 Mn2 141.80(10) .
N20 C7 C2 124.18(18) .
N20 C7 H7 117.9 .
C2 C7 H7 117.9 .
O3 C8 C13 119.6(2) .
O3 C8 C9 121.53(17) .
C13 C8 C9 118.77(19) .
C34 O9 C34A 35.7(5) .
C34 O9 Mn1 128.2(3) .
C34A O9 Mn1 128.6(5) .
C34A O9 H9S 106.9 .
Mn1 O9 H9S 123.2 .
C10 C9 C8 118.94(18) .
C10 C9 C14 118.4(2) .
C8 C9 C14 122.64(18) .
C35 O10 Mn1 121.48(19) .
C35 O10 H10S 110.0 .
Mn1 O10 H10S 115.9 .
C11 C10 C9 121.2(2) .
C11 C10 H10 119.4 .
C9 C10 H10 119.4 .
C36 O11 Mn3 119.66(13) .
C36 O11 H11S 110.4 .
Mn3 O11 H11S 107.2 .
C10 C11 C12 119.6(2) .
C10 C11 H11 120.2 .
C12 C11 H11 120.2 .
Mn3 O12 Mn2 119.34(10) .
Mn3 O12 Mn1 119.68(13) .
Mn2 O12 Mn1 119.76(8) .
C13 C12 C11 120.6(2) .
C13 C12 H12 119.7 .
C11 C12 H12 119.7 .
C12 C13 C8 120.7(2) .
C12 C13 H13 119.7 .
C8 C13 H13 119.7 .
N3 C14 C9 123.7(2) .
N3 C14 H14 118.2 .
C9 C14 H14 118.2 .
O5 C15 C20 118.3(2) .
O5 C15 C16 123.31(17) .
C20 C15 C16 118.3(2) .
C17 C16 C15 119.62(19) .
C17 C16 C21 117.6(2) .
C15 C16 C21 122.6(2) .
C18 C17 C16 121.1(2) .
C18 C17 H17 119.4 .
C16 C17 H17 119.4 .
C17 C18 C19 119.0(2) .
C17 C18 H18 120.5 .
C19 C18 H18 120.5 .
C20 C19 C18 121.3(2) .
C20 C19 H19 119.4 .
C18 C19 H19 119.4 .
C7 N20 O2 114.13(16) .
C7 N20 Mn1 127.26(17) .
O2 N20 Mn1 118.58(12) .
C19 C20 C15 120.7(2) .
C19 C20 H20 119.7 .
C15 C20 H20 119.7 .
C21 N21 O6 115.04(17) .
C21 N21 Mn3 128.06(14) .
O6 N21 Mn3 115.59(18) .
N21 C21 C16 123.52(19) .
N21 C21 H21 118.2 .
C16 C21 H21 118.2 .
C27 C22 C23 118.6(2) .
C27 C22 P1 121.24(17) .
C23 C22 P1 120.12(17) .
C24 C23 C22 120.3(2) .
C24 C23 H23 119.8 .
C22 C23 H23 119.8 .
C23 C24 C25 120.4(2) .
C23 C24 H24 119.8 .
C25 C24 H24 119.8 .
C26 C25 C24 119.8(2) .
C26 C25 H25 120.1 .
C24 C25 H25 120.1 .
C25 C26 C27 120.0(2) .
C25 C26 H26 120.0 .
C27 C26 H26 120.0 .
C26 C27 C22 120.8(2) .
C26 C27 H27 119.6 .
C22 C27 H27 119.6 .
C33 C28 C29 119.2(2) .
C33 C28 P1 120.89(18) .
C29 C28 P1 119.87(18) .
C30 C29 C28 119.9(2) .
C30 C29 H29 120.0 .
C28 C29 H29 120.0 .
C31 C30 C29 120.1(2) .
C31 C30 H30 119.9 .
C29 C30 H30 119.9 .
C32 C31 C30 120.7(3) .
C32 C31 H31 119.7 .
C30 C31 H31 119.7 .
C31 C32 C33 119.8(2) .
C31 C32 H32 120.1 .
C33 C32 H32 120.1 .
C28 C33 C32 120.2(2) .
C28 C33 H33 119.9 .
C32 C33 H33 119.9 .
O9 C34 H34A 109.5 .
O9 C34 H34B 109.5 .
O9 C34 H34C 109.5 .
O10 C35 H35A 109.5 .
O10 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
O10 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
O11 C36 H36A 109.5 .
O11 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
O11 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
O9 C34A H34D 109.5 .
O9 C34A H34E 109.5 .
H34D C34A H34E 109.5 .
O9 C34A H34F 109.5 .
H34D C34A H34F 109.5 .
H34E C34A H34F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.880(4) .
Mn1 O12 1.902(4) .
Mn1 O4 1.933(3) .
Mn1 N20 2.015(3) .
Mn1 O10 2.258(3) .
Mn1 O9 2.306(4) .
P1 O7 1.515(2) .
P1 O8 1.527(2) .
P1 C22 1.806(3) .
P1 C28 1.807(5) .
O1 C1 1.336(3) .
C1 C6 1.407(4) .
C1 C2 1.425(3) .
Mn2 O12 1.900(3) .
Mn2 O3 1.913(3) .
Mn2 O6 1.958(3) .
Mn2 N3 2.015(4) .
Mn2 O7 2.075(3) .
Mn2 O6 2.473(3) 5_575
O2 N20 1.383(3) .
O2 Mn3 1.903(3) .
C2 C3 1.411(3) .
C2 C7 1.451(4) .
Mn3 O5 1.878(3) .
Mn3 O12 1.889(3) .
Mn3 N21 1.997(3) .
Mn3 O11 2.209(3) .
O3 C8 1.350(3) .
N3 C14 1.294(3) .
N3 O4 1.375(3) .
C3 C4 1.381(4) .
C3 H3 0.9500 .
C4 C5 1.399(4) .
C4 H4 0.9500 .
O5 C15 1.336(4) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
O6 N21 1.401(2) .
O6 Mn2 2.473(3) 5_575
C6 H6 0.9500 .
C7 N20 1.295(3) .
C7 H7 0.9500 .
C8 C13 1.410(3) .
C8 C9 1.420(4) .
O9 C34 1.393(7) .
O9 C34A 1.431(11) .
O9 H9S 0.8033 .
C9 C10 1.411(3) .
C9 C14 1.456(3) .
O10 C35 1.436(3) .
O10 H10S 0.8550 .
C10 C11 1.382(3) .
C10 H10 0.9500 .
O11 C36 1.439(3) .
O11 H11S 0.8800 .
C11 C12 1.392(4) .
C11 H11 0.9500 .
C12 C13 1.388(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.415(3) .
C15 C16 1.423(3) .
C16 C17 1.414(4) .
C16 C21 1.444(3) .
C17 C18 1.385(3) .
C17 H17 0.9500 .
C18 C19 1.405(4) .
C18 H18 0.9500 .
C19 C20 1.383(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
N21 C21 1.298(4) .
C21 H21 0.9500 .
C22 C27 1.401(3) .
C22 C23 1.404(3) .
C23 C24 1.392(4) .
C23 H23 0.9500 .
C24 C25 1.392(4) .
C24 H24 0.9500 .
C25 C26 1.389(4) .
C25 H25 0.9500 .
C26 C27 1.394(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.401(3) .
C28 C29 1.411(3) .
C29 C30 1.401(4) .
C29 H29 0.9500 .
C30 C31 1.386(4) .
C30 H30 0.9500 .
C31 C32 1.388(4) .
C31 H31 0.9500 .
C32 C33 1.405(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
