#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:02:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179500 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/97/4339700.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_4339700
loop_
_publ_author_name
'Du, Zi-Yi'
'Prosvirin, Andrey V.'
'Mao, Jiang-Gao'
_publ_section_title
;
 Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear,
 and hexanuclear clusters.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9884
_journal_page_last               9894
_journal_paper_doi               10.1021/ic701213g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C108 H82 Cl2 Mn4 N16 O25 P2 S2'
_chemical_formula_weight         2420.62
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.030(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.352(3)
_cell_length_b                   13.628(3)
_cell_length_c                   26.195(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5360(2)
_computing_cell_refinement       'Saturn 70 CCD'
_computing_data_collection       'Saturn 70 CCD'
_computing_data_reduction        'Saturn 70 CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn 70 CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40167
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12130
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1576P)²+1.9653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                9218
_reflns_number_total             12130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701213g-file002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339700
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.46670(3) 0.14136(4) 0.047142(19) 0.03597(17) Uani 1 1 d . . .
Mn2 Mn 0.81413(4) 0.22125(4) 0.01976(2) 0.04559(19) Uani 1 1 d . . .
P1 P 0.62466(5) 0.08922(6) -0.02324(3) 0.0349(2) Uani 1 1 d . . .
S1 S 0.69893(9) 0.14471(9) -0.21665(4) 0.0612(3) Uani 1 1 d . . .
N1 N 0.3964(2) 0.1577(3) 0.11675(12) 0.0489(7) Uani 1 1 d . . .
N2 N 0.5603(2) 0.0812(2) 0.11991(12) 0.0473(7) Uani 1 1 d . . .
N3 N 0.4895(2) 0.3091(2) 0.07292(13) 0.0487(7) Uani 1 1 d . . .
N4 N 0.3694(2) 0.2380(2) -0.00968(12) 0.0448(7) Uani 1 1 d . . .
N5 N 0.9318(3) 0.1725(3) -0.0159(2) 0.0830(15) Uani 1 1 d . . .
N6 N 0.9076(3) 0.1398(3) 0.08303(19) 0.0685(11) Uani 1 1 d . . .
N7 N 0.7926(3) 0.3423(3) -0.04176(15) 0.0572(9) Uani 1 1 d . . .
N8 N 0.8894(2) 0.3644(3) 0.05667(15) 0.0544(8) Uani 1 1 d . . .
C1 C 0.5858(2) 0.1237(3) -0.09106(13) 0.0389(7) Uani 1 1 d . . .
C2 C 0.6416(2) 0.1130(3) -0.12599(13) 0.0427(8) Uani 1 1 d . . .
H2A H 0.6968 0.0832 -0.1148 0.051 Uiso 1 1 calc R . .
C3 C 0.6178(3) 0.1456(3) -0.17722(14) 0.0472(8) Uani 1 1 d . . .
C4 C 0.5346(3) 0.1865(3) -0.19517(16) 0.0607(11) Uani 1 1 d . . .
H4A H 0.5176 0.2078 -0.2295 0.073 Uiso 1 1 calc R . .
C5 C 0.4765(3) 0.1953(4) -0.16077(18) 0.0669(12) Uani 1 1 d . . .
H5A H 0.4200 0.2215 -0.1726 0.080 Uiso 1 1 calc R . .
C6 C 0.5024(3) 0.1655(3) -0.10956(16) 0.0516(9) Uani 1 1 d . . .
H6A H 0.4635 0.1735 -0.0870 0.062 Uiso 1 1 calc R . .
C7 C 0.6398(3) 0.0430(3) 0.12149(17) 0.0596(11) Uani 1 1 d . . .
H7A H 0.6627 0.0437 0.0913 0.072 Uiso 1 1 calc R . .
C8 C 0.6915(3) 0.0009(5) 0.1672(2) 0.0782(15) Uani 1 1 d . . .
H8A H 0.7464 -0.0272 0.1665 0.094 Uiso 1 1 calc R . .
C9 C 0.6617(4) 0.0016(4) 0.2110(2) 0.0810(16) Uani 1 1 d . . .
H9A H 0.6965 -0.0242 0.2414 0.097 Uiso 1 1 calc R . .
C10 C 0.5762(3) 0.0419(4) 0.21168(16) 0.0640(12) Uani 1 1 d . . .
C11 C 0.5360(5) 0.0446(4) 0.25719(17) 0.0786(16) Uani 1 1 d . . .
H11A H 0.5659 0.0157 0.2881 0.094 Uiso 1 1 calc R . .
C12 C 0.4585(5) 0.0867(4) 0.25589(17) 0.0742(15) Uani 1 1 d . . .
H12A H 0.4357 0.0887 0.2861 0.089 Uiso 1 1 calc R . .
C13 C 0.4085(4) 0.1295(3) 0.20926(17) 0.0637(12) Uani 1 1 d . . .
C14 C 0.3255(4) 0.1760(4) 0.2060(2) 0.0746(14) Uani 1 1 d . . .
H14A H 0.3010 0.1813 0.2355 0.089 Uiso 1 1 calc R . .
C15 C 0.2814(4) 0.2133(4) 0.1596(2) 0.0767(14) Uani 1 1 d . . .
H15A H 0.2273 0.2456 0.1571 0.092 Uiso 1 1 calc R . .
C16 C 0.3190(3) 0.2020(4) 0.11575(18) 0.0615(11) Uani 1 1 d . . .
H16A H 0.2881 0.2269 0.0841 0.074 Uiso 1 1 calc R . .
C17 C 0.4420(3) 0.1235(3) 0.16282(14) 0.0489(9) Uani 1 1 d . . .
C18 C 0.5284(3) 0.0807(3) 0.16473(14) 0.0490(9) Uani 1 1 d . . .
C19 C 0.5431(3) 0.3424(4) 0.11607(18) 0.0608(11) Uani 1 1 d . . .
H19A H 0.5765 0.2973 0.1387 0.073 Uiso 1 1 calc R . .
C20 C 0.5515(4) 0.4437(4) 0.1291(2) 0.0805(16) Uani 1 1 d . . .
H20A H 0.5907 0.4649 0.1591 0.097 Uiso 1 1 calc R . .
C21 C 0.5005(4) 0.5090(4) 0.0964(2) 0.0767(15) Uani 1 1 d . . .
H21A H 0.5045 0.5756 0.1042 0.092 Uiso 1 1 calc R . .
C22 C 0.4429(3) 0.4769(3) 0.0517(2) 0.0651(12) Uani 1 1 d . . .
C23 C 0.3898(4) 0.5413(4) 0.0157(3) 0.0823(17) Uani 1 1 d . . .
H23A H 0.3925 0.6084 0.0221 0.099 Uiso 1 1 calc R . .
C24 C 0.3347(4) 0.5066(4) -0.0283(3) 0.0800(17) Uani 1 1 d . . .
H24A H 0.3022 0.5509 -0.0518 0.096 Uiso 1 1 calc R . .
C25 C 0.3254(3) 0.4032(4) -0.0392(2) 0.0635(12) Uani 1 1 d . . .
C26 C 0.2690(3) 0.3647(4) -0.0823(2) 0.0749(15) Uani 1 1 d . . .
H26A H 0.2361 0.4065 -0.1070 0.090 Uiso 1 1 calc R . .
C27 C 0.2608(3) 0.2638(5) -0.0891(2) 0.0736(14) Uani 1 1 d . . .
H27A H 0.2221 0.2369 -0.1178 0.088 Uiso 1 1 calc R . .
C28 C 0.3131(3) 0.2036(4) -0.05085(17) 0.0571(10) Uani 1 1 d . . .
H28A H 0.3077 0.1359 -0.0548 0.068 Uiso 1 1 calc R . .
C29 C 0.3771(3) 0.3370(3) -0.00353(16) 0.0487(9) Uani 1 1 d . . .
C30 C 0.4387(3) 0.3746(3) 0.04150(17) 0.0498(9) Uani 1 1 d . . .
C31 C 0.9405(5) 0.1829(5) -0.0651(3) 0.103(2) Uani 1 1 d . . .
H31A H 0.8942 0.2096 -0.0898 0.124 Uiso 1 1 calc R . .
C32 C 1.0227(9) 0.1526(7) -0.0803(6) 0.165(6) Uani 1 1 d . . .
H32A H 1.0306 0.1599 -0.1143 0.198 Uiso 1 1 calc R . .
C33 C 1.0879(7) 0.1127(7) -0.0420(7) 0.170(8) Uani 1 1 d . . .
H33A H 1.1405 0.0918 -0.0509 0.204 Uiso 1 1 calc R . .
C34 C 1.0795(4) 0.1025(5) 0.0071(5) 0.137(4) Uani 1 1 d . . .
C35 C 1.1483(6) 0.0589(8) 0.0462(8) 0.188(9) Uani 1 1 d . . .
H35A H 1.2015 0.0393 0.0377 0.225 Uiso 1 1 calc R . .
C36 C 1.1353(6) 0.0463(8) 0.0961(8) 0.185(8) Uani 1 1 d . . .
H36A H 1.1805 0.0189 0.1212 0.223 Uiso 1 1 calc R . .
C37 C 1.0557(4) 0.0736(5) 0.1098(5) 0.121(3) Uani 1 1 d . . .
C38 C 1.0379(7) 0.0570(6) 0.1582(5) 0.136(4) Uani 1 1 d . . .
H38A H 1.0817 0.0276 0.1835 0.163 Uiso 1 1 calc R . .
C39 C 0.9591(7) 0.0814(5) 0.1710(3) 0.133(4) Uani 1 1 d . . .
H39A H 0.9488 0.0710 0.2043 0.159 Uiso 1 1 calc R . .
C40 C 0.8938(5) 0.1237(4) 0.1309(3) 0.0913(19) Uani 1 1 d . . .
H40A H 0.8391 0.1408 0.1382 0.110 Uiso 1 1 calc R . .
C41 C 0.9877(3) 0.1162(3) 0.0718(3) 0.086(2) Uani 1 1 d . . .
C42 C 0.9996(4) 0.1320(4) 0.0192(4) 0.095(2) Uani 1 1 d . . .
C43 C 0.9348(3) 0.3783(4) 0.1052(2) 0.0696(13) Uani 1 1 d . . .
H43A H 0.9410 0.3251 0.1279 0.084 Uiso 1 1 calc R . .
C44 C 0.9733(4) 0.4665(4) 0.1243(2) 0.0780(15) Uani 1 1 d . . .
H44A H 1.0039 0.4716 0.1588 0.094 Uiso 1 1 calc R . .
C45 C 0.9658(4) 0.5453(4) 0.0918(3) 0.0817(16) Uani 1 1 d . . .
H45A H 0.9906 0.6053 0.1041 0.098 Uiso 1 1 calc R . .
C46 C 0.9198(3) 0.5358(3) 0.0392(2) 0.0659(12) Uani 1 1 d . . .
C47 C 0.9091(4) 0.6130(4) 0.0027(3) 0.0807(16) Uani 1 1 d . . .
H47A H 0.9332 0.6740 0.0133 0.097 Uiso 1 1 calc R . .
C48 C 0.8650(4) 0.6014(4) -0.0470(3) 0.0801(15) Uani 1 1 d . . .
H48A H 0.8612 0.6534 -0.0703 0.096 Uiso 1 1 calc R . .
C49 C 0.8239(3) 0.5098(3) -0.0643(2) 0.0672(12) Uani 1 1 d . . .
C50 C 0.7786(4) 0.4923(5) -0.1147(2) 0.0876(17) Uani 1 1 d . . .
H50A H 0.7740 0.5417 -0.1396 0.105 Uiso 1 1 calc R . .
C51 C 0.7407(5) 0.4033(5) -0.1282(2) 0.0904(18) Uani 1 1 d . . .
H51A H 0.7105 0.3910 -0.1622 0.109 Uiso 1 1 calc R . .
C52 C 0.7482(4) 0.3315(4) -0.0902(2) 0.0747(14) Uani 1 1 d . . .
H52A H 0.7201 0.2717 -0.0994 0.090 Uiso 1 1 calc R . .
C53 C 0.8319(3) 0.4306(3) -0.02859(18) 0.0540(9) Uani 1 1 d . . .
C54 C 0.8819(3) 0.4433(3) 0.02394(19) 0.0535(10) Uani 1 1 d . . .
O1 O 0.72383(16) 0.11317(19) -0.01130(10) 0.0429(5) Uani 1 1 d . . .
O2 O 0.57422(16) 0.15266(18) 0.00896(10) 0.0414(5) Uani 1 1 d . . .
O3 O 0.60790(17) -0.01930(18) -0.01770(10) 0.0442(6) Uani 1 1 d . . .
O4 O 0.7702(4) 0.1968(6) -0.1889(2) 0.178(4) Uani 1 1 d . . .
O5 O 0.7215(5) 0.0473(4) -0.2224(3) 0.155(3) Uani 1 1 d . . .
O6 O 0.6608(4) 0.1904(6) -0.2638(2) 0.164(3) Uani 1 1 d . . .
O1W O 0.71514(19) 0.2627(2) 0.06414(11) 0.0552(7) Uani 1 1 d . . .
O2W O 0.7944(8) -0.0219(7) -0.3018(3) 0.113(4) Uani 0.50 1 d P . .
O3W O 0.7658(4) 0.1825(7) -0.3374(2) 0.088(3) Uani 0.50 1 d P . .
O4W O 0.9206(10) 0.3057(11) -0.1856(6) 0.159(5) Uiso 0.50 1 d P . .
Cl1 Cl 0.88347(18) -0.1869(3) 0.24471(12) 0.1601(12) Uani 1 1 d D . .
O41 O 0.8868(8) -0.1362(8) 0.1970(4) 0.235(4) Uiso 1 1 d D A .
O42 O 0.7967(10) -0.2207(12) 0.2244(6) 0.333(8) Uiso 1 1 d D A .
O43 O 0.8443(11) -0.1127(11) 0.2776(6) 0.169(5) Uiso 0.50 1 d PD A 1
O44 O 0.9747(9) -0.1896(11) 0.2632(6) 0.164(5) Uiso 0.50 1 d PD A 1
O43' O 0.8950(11) -0.2121(12) 0.2964(6) 0.174(6) Uiso 0.50 1 d PD A 2
O44' O 0.898(2) -0.3022(17) 0.2262(10) 0.295(13) Uiso 0.50 1 d PD A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
O3 Mn1 O2 107.97(10) 3_655 .
O3 Mn1 N2 102.98(11) 3_655 .
O2 Mn1 N2 90.20(11) . .
O3 Mn1 N4 89.14(11) 3_655 .
O2 Mn1 N4 96.81(11) . .
N2 Mn1 N4 163.44(12) . .
O3 Mn1 N1 93.33(11) 3_655 .
O2 Mn1 N1 155.10(11) . .
N2 Mn1 N1 72.12(12) . .
N4 Mn1 N1 96.24(12) . .
O3 Mn1 N3 155.41(11) 3_655 .
O2 Mn1 N3 88.92(10) . .
N2 Mn1 N3 94.47(12) . .
N4 Mn1 N3 70.78(12) . .
N1 Mn1 N3 75.54(11) . .
O1 Mn2 O1W 84.81(10) . .
O1 Mn2 N6 102.19(12) . .
O1W Mn2 N6 98.30(15) . .
O1 Mn2 N7 104.51(12) . .
O1W Mn2 N7 100.09(13) . .
N6 Mn2 N7 148.69(15) . .
O1 Mn2 N5 98.82(12) . .
O1W Mn2 N5 171.83(18) . .
N6 Mn2 N5 73.8(2) . .
N7 Mn2 N5 86.14(18) . .
O1 Mn2 N8 167.55(11) . .
O1W Mn2 N8 84.45(12) . .
N6 Mn2 N8 85.60(13) . .
N7 Mn2 N8 71.29(13) . .
N5 Mn2 N8 92.65(13) . .
O3 P1 O1 111.84(15) . .
O3 P1 O2 112.61(14) . .
O1 P1 O2 111.42(14) . .
O3 P1 C1 108.61(15) . .
O1 P1 C1 104.82(15) . .
O2 P1 C1 107.08(15) . .
O4 S1 O5 111.1(5) . .
O4 S1 O6 112.2(5) . .
O5 S1 O6 113.5(5) . .
O4 S1 C3 105.4(2) . .
O5 S1 C3 106.9(2) . .
O6 S1 C3 107.2(3) . .
C16 N1 C17 118.1(4) . .
C16 N1 Mn1 126.2(3) . .
C17 N1 Mn1 115.6(3) . .
C7 N2 C18 117.8(3) . .
C7 N2 Mn1 125.7(3) . .
C18 N2 Mn1 116.3(3) . .
C19 N3 C30 118.0(4) . .
C19 N3 Mn1 126.5(3) . .
C30 N3 Mn1 115.4(3) . .
C28 N4 C29 118.4(4) . .
C28 N4 Mn1 123.6(3) . .
C29 N4 Mn1 117.7(3) . .
C31 N5 C42 119.0(6) . .
C31 N5 Mn2 127.5(5) . .
C42 N5 Mn2 113.5(5) . .
C40 N6 C41 119.5(6) . .
C40 N6 Mn2 125.0(4) . .
C41 N6 Mn2 115.1(4) . .
C52 N7 C53 117.2(4) . .
C52 N7 Mn2 124.7(3) . .
C53 N7 Mn2 118.0(3) . .
C43 N8 C54 116.5(4) . .
C43 N8 Mn2 128.4(3) . .
C54 N8 Mn2 115.0(3) . .
C2 C1 C6 117.6(3) . .
C2 C1 P1 119.8(3) . .
C6 C1 P1 122.5(3) . .
C1 C2 C3 122.0(4) . .
C4 C3 C2 119.8(4) . .
C4 C3 S1 121.0(3) . .
C2 C3 S1 119.0(3) . .
C3 C4 C5 118.9(4) . .
C6 C5 C4 120.5(4) . .
C5 C6 C1 121.1(4) . .
N2 C7 C8 122.7(4) . .
C9 C8 C7 119.9(5) . .
C8 C9 C10 119.9(4) . .
C18 C10 C9 116.8(4) . .
C18 C10 C11 118.5(5) . .
C9 C10 C11 124.7(5) . .
C12 C11 C10 121.8(5) . .
C11 C12 C13 121.5(5) . .
C14 C13 C17 117.3(4) . .
C14 C13 C12 123.6(5) . .
C17 C13 C12 119.1(5) . .
C15 C14 C13 119.8(4) . .
C14 C15 C16 118.7(5) . .
N1 C16 C15 123.7(5) . .
N1 C17 C13 122.4(4) . .
N1 C17 C18 118.3(3) . .
C13 C17 C18 119.3(4) . .
N2 C18 C10 122.8(4) . .
N2 C18 C17 117.5(3) . .
C10 C18 C17 119.7(4) . .
N3 C19 C20 123.0(5) . .
C21 C20 C19 118.0(5) . .
C20 C21 C22 120.6(5) . .
C21 C22 C23 123.1(5) . .
C21 C22 C30 117.8(5) . .
C23 C22 C30 119.1(5) . .
C24 C23 C22 121.2(5) . .
C23 C24 C25 121.7(5) . .
C26 C25 C29 117.9(5) . .
C26 C25 C24 123.8(5) . .
C29 C25 C24 118.3(5) . .
C25 C26 C27 120.6(4) . .
C26 C27 C28 117.5(5) . .
N4 C28 C27 123.5(5) . .
N4 C29 C25 122.0(4) . .
N4 C29 C30 118.4(3) . .
C25 C29 C30 119.6(4) . .
N3 C30 C22 122.6(4) . .
N3 C30 C29 117.4(3) . .
C22 C30 C29 120.0(4) . .
N5 C31 C32 120.0(10) . .
C33 C32 C31 117.0(11) . .
C34 C33 C32 123.1(9) . .
C33 C34 C42 117.5(11) . .
C33 C34 C35 121.8(9) . .
C42 C34 C35 120.7(13) . .
C36 C35 C34 119.9(10) . .
C35 C36 C37 121.4(13) . .
C38 C37 C36 123.3(11) . .
C38 C37 C41 117.4(8) . .
C36 C37 C41 119.2(12) . .
C39 C38 C37 123.1(8) . .
C38 C39 C40 116.4(10) . .
N6 C40 C39 122.6(8) . .
N6 C41 C37 120.9(8) . .
N6 C41 C42 118.1(5) . .
C37 C41 C42 120.9(7) . .
N5 C42 C34 123.5(10) . .
N5 C42 C41 118.5(5) . .
C34 C42 C41 118.0(9) . .
N8 C43 C44 124.6(5) . .
C45 C44 C43 119.0(5) . .
C44 C45 C46 119.7(5) . .
C47 C46 C54 119.5(5) . .
C47 C46 C45 123.8(5) . .
C54 C46 C45 116.7(5) . .
C48 C47 C46 122.2(5) . .
C47 C48 C49 120.6(5) . .
C50 C49 C53 117.2(5) . .
C50 C49 C48 123.8(5) . .
C53 C49 C48 119.0(5) . .
C51 C50 C49 120.5(5) . .
C50 C51 C52 118.4(6) . .
N7 C52 C51 124.2(5) . .
N7 C53 C49 122.3(4) . .
N7 C53 C54 118.0(4) . .
C49 C53 C54 119.7(4) . .
N8 C54 C46 123.4(4) . .
N8 C54 C53 117.6(4) . .
C46 C54 C53 119.0(4) . .
P1 O1 Mn2 142.33(16) . .
P1 O2 Mn1 139.37(15) . .
P1 O3 Mn1 147.09(16) . 3_655
O43' Cl1 O44 74.7(9) . .
O43' Cl1 O42 102.0(10) . .
O44 Cl1 O42 159.1(10) . .
O43' Cl1 O41 163.2(9) . .
O44 Cl1 O41 95.7(8) . .
O42 Cl1 O41 91.8(8) . .
O43' Cl1 O43 66.1(9) . .
O44 Cl1 O43 108.0(9) . .
O42 Cl1 O43 88.6(9) . .
O41 Cl1 O43 105.1(8) . .
O43' Cl1 O44' 93.1(11) . .
O44 Cl1 O44' 83.5(12) . .
O42 Cl1 O44' 76.0(12) . .
O41 Cl1 O44' 99.6(11) . .
O43 Cl1 O44' 151.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.075(2) 3_655
Mn1 O2 2.106(2) .
Mn1 N2 2.287(3) .
Mn1 N4 2.292(3) .
Mn1 N1 2.315(3) .
Mn1 N3 2.388(3) .
Mn2 O1 2.070(2) .
Mn2 O1W 2.172(3) .
Mn2 N6 2.246(4) .
Mn2 N7 2.282(4) .
Mn2 N5 2.298(4) .
Mn2 N8 2.369(3) .
P1 O3 1.513(3) .
P1 O1 1.524(2) .
P1 O2 1.527(3) .
P1 C1 1.814(4) .
S1 O4 1.378(5) .
S1 O5 1.388(5) .
S1 O6 1.397(5) .
S1 C3 1.777(4) .
N1 C16 1.329(6) .
N1 C17 1.345(5) .
N2 C7 1.319(5) .
N2 C18 1.363(5) .
N3 C19 1.331(6) .
N3 C30 1.348(5) .
N4 C28 1.320(5) .
N4 C29 1.361(5) .
N5 C31 1.329(9) .
N5 C42 1.355(9) .
N6 C40 1.333(8) .
N6 C41 1.361(7) .
N7 C52 1.317(6) .
N7 C53 1.358(5) .
N8 C43 1.329(6) .
N8 C54 1.365(6) .
C1 C2 1.385(5) .
C1 C6 1.394(5) .
C2 C3 1.388(5) .
C3 C4 1.383(6) .
C4 C5 1.399(7) .
C5 C6 1.379(6) .
C7 C8 1.413(6) .
C8 C9 1.321(8) .
C9 C10 1.426(8) .
C10 C18 1.398(6) .
C10 C11 1.453(7) .
C11 C12 1.316(8) .
C12 C13 1.424(7) .
C13 C14 1.411(8) .
C13 C17 1.418(6) .
C14 C15 1.361(8) .
C15 C16 1.397(6) .
C17 C18 1.441(6) .
C19 C20 1.423(7) .
C20 C21 1.364(9) .
C21 C22 1.384(8) .
C22 C23 1.416(8) .
C22 C30 1.418(6) .
C23 C24 1.363(9) .
C24 C25 1.438(8) .
C25 C26 1.375(8) .
C25 C29 1.418(6) .
C26 C27 1.389(8) .
C27 C28 1.409(6) .
C29 C30 1.443(6) .
C31 C32 1.461(12) .
C32 C33 1.373(19) .
C33 C34 1.327(18) .
C34 C42 1.388(8) .
C34 C35 1.44(2) .
C35 C36 1.37(2) .
C36 C37 1.394(15) .
C37 C38 1.371(15) .
C37 C41 1.410(10) .
C38 C39 1.362(16) .
C39 C40 1.415(9) .
C41 C42 1.441(11) .
C43 C44 1.386(7) .
C44 C45 1.361(9) .
C45 C46 1.417(8) .
C46 C47 1.408(8) .
C46 C54 1.411(6) .
C47 C48 1.345(9) .
C48 C49 1.428(7) .
C49 C50 1.378(8) .
C49 C53 1.417(6) .
C50 C51 1.361(8) .
C51 C52 1.384(8) .
C53 C54 1.439(6) .
O3 Mn1 2.075(2) 3_655
Cl1 O43' 1.373(15) .
Cl1 O44 1.384(13) .
Cl1 O42 1.404(14) .
Cl1 O41 1.437(10) .
Cl1 O43 1.529(13) .
Cl1 O44' 1.67(2) .
