#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220040.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_7220040
loop_
_publ_author_name
'Su, Kongzhao'
'Jiang, Feilong'
'Qian, Jinjie'
'Pan, Jie'
'Pang, Jiandong'
'Wan, Xiuyan'
'Hu, Falu'
'Hong, Maochun'
_publ_section_title
;
 Self-assembly of two high-nuclearity manganese calixarene-phosphonate
 clusters: diamond-Like Mn16 and drum-Like Mn14
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02530C
_journal_year                    2015
_chemical_formula_sum            'C166 H89 Cl Mn16 N0 O69 P8 S12'
_chemical_formula_weight         4809.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.378(4)
_cell_length_b                   28.140(4)
_cell_length_c                   22.849(3)
_cell_measurement_temperature    293(2)
_cell_volume                     22104(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            144413
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
SQUEEZE removed 18 CH3OH molecules per formula unit. 
This valueis calculated based upon volume/count_electrons analysis.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650;
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         20856
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0709
_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)+(0.1274P)²+29.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                16959
_reflns_number_total             20856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02530c2.cif
_cod_data_source_block           d:2
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7220040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
Mn1 Mn 0.20141(2) 0.69068(2) 0.95720(3) 0.03678(18) Uani 1 1 d .
Mn4 Mn 0.15338(2) 0.63844(2) 0.85757(3) 0.03986(18) Uani 1 1 d .
Mn7 Mn 0.09652(3) 0.7500 0.81634(4) 0.0404(2) Uani 1 2 d S
Mn6 Mn 0.00959(2) 0.69779(3) 1.13660(3) 0.04349(19) Uani 1 1 d .
Mn9 Mn 0.01161(2) 0.65909(3) 0.97378(3) 0.04204(19) Uani 1 1 d .
Mn3 Mn 0.10604(2) 0.58841(3) 0.94778(3) 0.04103(19) Uani 1 1 d .
Mn2 Mn 0.15398(2) 0.63463(2) 1.05251(3) 0.03766(18) Uani 1 1 d .
P1 P 0.17553(5) 0.7500 1.07965(7) 0.0324(3) Uani 1 2 d S
Mn5 Mn 0.10157(2) 0.69435(3) 1.14969(3) 0.03967(18) Uani 1 1 d .
P2 P 0.17847(5) 0.7500 0.83558(7) 0.0343(3) Uani 1 2 d S
S2 S 0.20602(4) 0.55824(4) 1.11920(5) 0.0420(3) Uani 1 1 d .
S1 S 0.29060(3) 0.66183(4) 0.95172(5) 0.0380(3) Uani 1 1 d .
S4 S 0.20298(4) 0.57058(4) 0.77552(5) 0.0419(3) Uani 1 1 d .
P5 P -0.04072(5) 0.7500 1.02451(8) 0.0413(4) Uani 1 2 d S
S3 S 0.11386(4) 0.47552(4) 0.94202(6) 0.0456(3) Uani 1 1 d .
P4 P 0.05342(4) 0.64510(5) 0.84290(5) 0.0414(3) Uani 1 1 d .
P3 P 0.05759(3) 0.61565(4) 1.06669(5) 0.0370(3) Uani 1 1 d .
S6 S -0.03505(4) 0.65076(5) 1.24336(6) 0.0513(3) Uani 1 1 d .
P6 P 0.06482(6) 0.7500 0.95128(8) 0.0421(4) Uani 1 2 d S
S5 S 0.12818(4) 0.65015(5) 1.27116(6) 0.0481(3) Uani 1 1 d .
O24 O 0.19421(13) 0.7500 0.89795(19) 0.0374(9) Uani 1 2 d S
O2 O 0.21491(9) 0.63648(11) 1.02270(15) 0.0412(7) Uani 1 1 d .
O22 O 0.19117(13) 0.7500 1.01708(18) 0.0367(9) Uani 1 2 d S
O13 O 0.11525(14) 0.7500 1.2135(2) 0.0439(11) Uani 1 2 d S
O5 O 0.26261(10) 0.70040(11) 0.95580(14) 0.0430(8) Uani 1 1 d .
O11 O 0.17399(10) 0.60837(12) 0.77730(14) 0.0451(8) Uani 1 1 d .
O21 O 0.14464(9) 0.65566(11) 0.96036(14) 0.0387(7) Uani 1 1 d .
O9 O 0.08727(10) 0.51536(12) 0.94199(17) 0.0503(9) Uani 1 1 d .
O1 O 0.21341(9) 0.64025(11) 0.88435(14) 0.0409(7) Uani 1 1 d .
O20 O 0.06292(13) 0.7500 1.1187(2) 0.0406(10) Uani 1 2 d S
O25 O 0.15265(9) 0.70680(11) 0.82376(14) 0.0398(7) Uani 1 1 d .
O3 O 0.14471(10) 0.56233(11) 1.01727(15) 0.0449(8) Uani 1 1 d .
O7 O 0.17859(10) 0.59743(12) 1.12495(15) 0.0461(8) Uani 1 1 d .
O23 O 0.15144(9) 0.70512(11) 1.09155(14) 0.0386(7) Uani 1 1 d .
O27 O 0.05956(9) 0.60207(12) 1.00237(15) 0.0436(7) Uani 1 1 d .
O32 O -0.01579(14) 0.7500 1.0809(2) 0.0472(11) Uani 1 2 d S
O28 O 0.02404(9) 0.65110(12) 1.07096(14) 0.0427(7) Uani 1 1 d .
C11 C 0.24617(14) 0.61348(16) 1.0366(2) 0.0379(10) Uani 1 1 d .
O10 O 0.09587(12) 0.42900(13) 0.94122(17) 0.0547(9) Uani 1 1 d .
C31 C 0.15925(15) 0.52383(16) 0.8608(2) 0.0422(11) Uani 1 1 d .
O4 O 0.15036(10) 0.56394(11) 0.88542(15) 0.0463(8) Uani 1 1 d .
O12 O 0.21525(11) 0.55628(13) 0.71823(15) 0.0519(9) Uani 1 1 d .
C22 C 0.18514(15) 0.51264(17) 1.0769(2) 0.0449(11) Uani 1 1 d .
C48 C 0.04735(15) 0.64937(18) 1.2515(2) 0.0433(11) Uani 1 1 d .
C1 C 0.24458(14) 0.62047(17) 0.8633(2) 0.0397(10) Uani 1 1 d .
O16 O 0.15232(11) 0.61804(15) 1.30311(18) 0.0626(10) Uani 1 1 d .
O19 O -0.00848(14) 0.7500 1.2010(2) 0.0471(11) Uani 1 2 d S
O8 O 0.21932(12) 0.53717(14) 1.17334(15) 0.0540(9) Uani 1 1 d .
O14 O 0.05125(10) 0.67108(13) 1.20130(14) 0.0455(8) Uani 1 1 d .
O34 O 0.09918(14) 0.7500 0.9119(2) 0.0526(13) Uani 1 2 d S
O15 O 0.13380(11) 0.65091(13) 1.20778(16) 0.0500(8) Uani 1 1 d .
O31 O 0.05378(10) 0.69554(13) 0.81781(16) 0.0503(9) Uani 1 1 d .
C16 C 0.24759(14) 0.57721(17) 1.0804(2) 0.0414(10) Uani 1 1 d .
C89 C -0.0904(2) 0.7500 1.0485(3) 0.0482(17) Uani 1 2 d S
O17 O -0.03197(11) 0.65340(14) 1.17998(16) 0.0541(9) Uani 1 1 d .
O6 O 0.33078(10) 0.67585(13) 0.95188(15) 0.0484(8) Uani 1 1 d .
O26 O 0.09628(9) 0.63629(11) 1.08837(15) 0.0411(7) Uani 1 1 d .
C12 C 0.28322(14) 0.62139(16) 1.0098(2) 0.0390(10) Uani 1 1 d .
O29 O 0.09235(10) 0.63120(12) 0.87024(15) 0.0451(8) Uani 1 1 d .
C65 C 0.2159(2) 0.7500 1.1286(3) 0.0418(15) Uani 1 2 d S
C42 C 0.13596(16) 0.7071(2) 1.2994(2) 0.0496(12) Uani 1 1 d .
C36 C 0.18416(15) 0.51986(17) 0.8114(2) 0.0423(11) Uani 1 1 d .
C58 C -0.0330(2) 0.7500 1.2443(3) 0.0475(17) Uani 1 2 d S
O39 O -0.03233(13) 0.60156(14) 0.97937(19) 0.0648(11) Uani 1 1 d .
O37 O 0.1024(2) 0.7500 0.7226(3) 0.0776(19) Uani 1 2 d S
O18 O -0.06334(12) 0.61767(17) 1.26572(19) 0.0694(12) Uani 1 1 d .
C21 C 0.15761(15) 0.52059(16) 1.0311(2) 0.0416(11) Uani 1 1 d .
C32 C 0.14464(16) 0.47931(18) 0.8809(2) 0.0483(12) Uani 1 1 d .
C2 C 0.24483(15) 0.58856(18) 0.8150(2) 0.0455(11) Uani 1 1 d .
C71 C 0.2194(2) 0.7500 0.7870(3) 0.0449(16) Uani 1 2 d S
C41 C 0.1284(2) 0.7500 1.2674(3) 0.0455(16) Uani 1 2 d S
O33 O -0.03459(10) 0.70478(14) 0.98943(16) 0.0515(9) Uani 1 1 d .
C26 C 0.14548(16) 0.47750(18) 1.0023(2) 0.0491(12) Uani 1 1 d .
O30 O 0.02053(10) 0.63754(13) 0.88589(15) 0.0498(8) Uani 1 1 d .
C15 C 0.28120(15) 0.5514(2) 1.0935(2) 0.0499(12) Uani 1 1 d .
H57 H 0.2799 0.5271 1.1223 0.060 Uiso 1 1 calc R
C52 C 0.00668(18) 0.6136(2) 1.3286(3) 0.0650(16) Uani 1 1 d .
H58 H -0.0186 0.6056 1.3421 0.078 Uiso 1 1 calc R
C5 C 0.31578(15) 0.6071(2) 0.8649(2) 0.0565(14) Uani 1 1 d .
H59 H 0.3401 0.6144 0.8823 0.068 Uiso 1 1 calc R
C49 C 0.07897(16) 0.63656(19) 1.2876(2) 0.0500(12) Uani 1 1 d .
C6 C 0.28252(14) 0.62817(17) 0.8879(2) 0.0418(10) Uani 1 1 d .
C25 C 0.16102(18) 0.43284(19) 1.0176(3) 0.0585(14) Uani 1 1 d .
H62 H 0.1518 0.4055 0.9976 0.070 Uiso 1 1 calc R
C13 C 0.31652(16) 0.5963(2) 1.0245(2) 0.0505(12) Uani 1 1 d .
H63 H 0.3403 0.6041 1.0056 0.061 Uiso 1 1 calc R
C23 C 0.19974(18) 0.4672(2) 1.0895(3) 0.0581(14) Uani 1 1 d .
H64 H 0.2183 0.4643 1.1201 0.070 Uiso 1 1 calc R
C78 C 0.00645(19) 0.5533(2) 1.1188(3) 0.0711(18) Uani 1 1 d .
H66 H -0.0125 0.5676 1.0942 0.085 Uiso 1 1 calc R
C44 C 0.1579(3) 0.7500 1.3864(4) 0.065(2) Uani 1 2 d S
C62 C -0.1029(5) 0.7500 1.4063(6) 0.120(5) Uani 1 2 d SD
C14 C 0.31655(16) 0.5601(2) 1.0658(2) 0.0533(13) Uani 1 1 d .
C77 C 0.04521(16) 0.56739(19) 1.1135(3) 0.0527(13) Uani 1 1 d .
C7 C 0.3516(2) 0.5522(4) 0.7941(4) 0.112(3) Uani 1 1 d DU
C60 C -0.06999(19) 0.7086(3) 1.3212(3) 0.0661(16) Uani 1 1 d .
H82 H -0.0789 0.6793 1.3370 0.079 Uiso 1 1 calc R
C4 C 0.31520(17) 0.5762(3) 0.8183(3) 0.0656(17) Uani 1 1 d .
C34 C 0.1825(2) 0.4335(2) 0.8115(3) 0.0632(16) Uani 1 1 d .
C61 C -0.0804(3) 0.7500 1.3488(4) 0.072(3) Uani 1 2 d S
C53 C 0.01018(16) 0.63633(19) 1.2753(2) 0.0511(12) Uani 1 1 d .
C43 C 0.15030(17) 0.7080(2) 1.3565(3) 0.0603(15) Uani 1 1 d .
H88 H 0.1551 0.6786 1.3757 0.072 Uiso 1 1 calc R
C35 C 0.19558(18) 0.4764(2) 0.7890(2) 0.0555(13) Uani 1 1 d .
H89 H 0.2131 0.4759 0.7568 0.067 Uiso 1 1 calc R
C27 C 0.2046(3) 0.3770(2) 1.0746(5) 0.098(3) Uani 1 1 d U
C37 C 0.1962(3) 0.3849(2) 0.7877(3) 0.080(2) Uani 1 1 d .
C3 C 0.27932(17) 0.5677(2) 0.7938(3) 0.0624(16) Uani 1 1 d .
H93 H 0.2777 0.5469 0.7611 0.075 Uiso 1 1 calc R
C50 C 0.07468(19) 0.6130(2) 1.3411(3) 0.0656(16) Uani 1 1 d .
H102 H 0.0973 0.6044 1.3626 0.079 Uiso 1 1 calc R
C59 C -0.04674(15) 0.7077(2) 1.2707(2) 0.0507(13) Uani 1 1 d .
C33 C 0.15652(19) 0.4358(2) 0.8565(3) 0.0593(15) Uani 1 1 d .
H109 H 0.1461 0.4071 0.8719 0.071 Uiso 1 1 calc R
C17 C 0.3531(2) 0.5320(3) 1.0804(3) 0.079(2) Uani 1 1 d U
C28 C 0.2372(4) 0.3783(5) 1.1131(6) 0.149(4) Uani 1 1 d U
H14A H 0.2286 0.3873 1.1524 0.224 Uiso 1 1 calc R
H14B H 0.2561 0.4016 1.0987 0.224 Uiso 1 1 calc R
H14C H 0.2494 0.3468 1.1144 0.224 Uiso 1 1 calc R
C29 C 0.2200(5) 0.3563(5) 1.0163(8) 0.200(8) Uani 1 1 d .
H14D H 0.2375 0.3297 1.0245 0.301 Uiso 1 1 calc R
H14E H 0.2342 0.3811 0.9949 0.301 Uiso 1 1 calc R
H14F H 0.1981 0.3452 0.9926 0.301 Uiso 1 1 calc R
C24 C 0.1888(2) 0.4270(2) 1.0603(3) 0.0645(16) Uani 1 1 d .
Mn8 Mn 0.00412(4) 0.7500 0.82780(6) 0.0670(4) Uani 1 2 d S
Cl1 Cl -0.01588(13) 0.7500 0.72696(16) 0.1374(15) Uani 1 2 d S
O36 O 0.06439(14) 0.70746(16) 0.9850(2) 0.0767(13) Uani 1 1 d .
O35 O 0.02745(19) 0.7500 0.9165(3) 0.094(3) Uani 1 2 d S
C83 C 0.04755(16) 0.6065(2) 0.7806(2) 0.0547(13) Uani 1 1 d .
C88 C 0.0695(2) 0.5644(3) 0.7761(3) 0.0760(19) Uani 1 1 d .
H6 H 0.0868 0.5558 0.8067 0.091 Uiso 1 1 calc R
C51 C 0.0384(2) 0.6019(3) 1.3635(3) 0.0732(19) Uani 1 1 d .
C82 C 0.0715(2) 0.5480(3) 1.1504(5) 0.115(4) Uani 1 1 d .
H8 H 0.0982 0.5567 1.1488 0.138 Uiso 1 1 calc R
C72 C 0.2133(3) 0.7500 0.7276(4) 0.085(3) Uani 1 2 d S
H9 H 0.1876 0.7500 0.7123 0.102 Uiso 1 2 calc SR
C79 C -0.0050(3) 0.5198(3) 1.1579(4) 0.097(3) Uani 1 1 d .
H11 H -0.0316 0.5111 1.1610 0.116 Uiso 1 1 calc R
C45 C 0.1743(4) 0.7500 1.4497(5) 0.093(4) Uani 1 2 d S
C84 C 0.0221(3) 0.6178(3) 0.7362(3) 0.094(2) Uani 1 1 d .
H14 H 0.0068 0.6459 0.7386 0.113 Uiso 1 1 calc R
O38B O -0.0442(3) 0.7145(4) 0.8706(5) 0.078(3) Uani 0.50 1 d P
C74 C 0.2813(4) 0.7500 0.7103(7) 0.110(4) Uani 1 2 d SU
H16 H 0.3027 0.7500 0.6841 0.131 Uiso 1 2 calc SR
C76 C 0.2561(3) 0.7500 0.8076(5) 0.089(4) Uani 1 2 d S
H17 H 0.2607 0.7500 0.8486 0.107 Uiso 1 2 calc SR
C80 C 0.0218(3) 0.4990(4) 1.1923(5) 0.131(4) Uani 1 1 d .
H18 H 0.0146 0.4733 1.2169 0.157 Uiso 1 1 calc R
C90 C -0.0989(4) 0.7500 1.1101(6) 0.120(5) Uani 1 2 d S
C73 C 0.2452(5) 0.7500 0.6899(5) 0.115(4) Uani 1 2 d SU
H20 H 0.2410 0.7500 0.6488 0.138 Uiso 1 2 calc SR
C92 C -0.1673(4) 0.7500 1.0880(9) 0.114(5) Uani 1 2 d SU
H1 H -0.1936 0.7500 1.1008 0.137 Uiso 1 2 calc SR
C68 C 0.2743(4) 0.7500 1.2121(6) 0.116(5) Uani 1 2 d SU
C54 C 0.0348(3) 0.5758(4) 1.4224(4) 0.107(3) Uani 1 1 d U
C87 C 0.0659(3) 0.5357(4) 0.7277(5) 0.112(3) Uani 1 1 d .
H4 H 0.0803 0.5069 0.7253 0.135 Uiso 1 1 calc R
C86 C 0.0420(5) 0.5485(5) 0.6834(5) 0.140(5) Uani 1 1 d .
H15 H 0.0413 0.5298 0.6489 0.168 Uiso 1 1 calc R
C81 C 0.0578(3) 0.5142(4) 1.1919(5) 0.117(3) Uani 1 1 d U
H23 H 0.0754 0.5022 1.2203 0.140 Uiso 1 1 calc R
C96 C -0.0287(3) 0.5560(3) 0.9540(5) 0.123(4) Uani 1 1 d .
H24A H -0.0061 0.5555 0.9279 0.185 Uiso 1 1 calc R
H24B H -0.0522 0.5487 0.9315 0.185 Uiso 1 1 calc R
H24C H -0.0253 0.5323 0.9849 0.185 Uiso 1 1 calc R
C93 C -0.1589(4) 0.7500 1.0318(9) 0.136(6) Uani 1 2 d S
H28 H -0.1795 0.7500 1.0041 0.163 Uiso 1 2 calc SR
C75 C 0.2875(4) 0.7500 0.7684(7) 0.132(6) Uani 1 2 d S
H29 H 0.3133 0.7500 0.7830 0.159 Uiso 1 2 calc SR
C91 C -0.1393(5) 0.7500 1.1252(8) 0.156(8) Uani 1 2 d SU
H10 H -0.1459 0.7500 1.1656 0.188 Uiso 1 2 calc SR
C94 C -0.1209(3) 0.7500 1.0121(6) 0.107(4) Uani 1 2 d S
H30 H -0.1163 0.7500 0.9711 0.128 Uiso 1 2 calc SR
C38 C 0.2153(5) 0.3582(4) 0.8362(5) 0.164(6) Uani 1 1 d .
H12A H 0.2133 0.3240 0.8286 0.247 Uiso 1 1 calc R
H12B H 0.2023 0.3657 0.8732 0.247 Uiso 1 1 calc R
H12C H 0.2428 0.3672 0.8386 0.247 Uiso 1 1 calc R
C85 C 0.0189(4) 0.5878(5) 0.6872(4) 0.136(5) Uani 1 1 d .
H31 H 0.0008 0.5948 0.6570 0.164 Uiso 1 1 calc R
C70 C 0.2117(4) 0.7318(4) 1.1849(5) 0.065(3) Uani 0.50 1 d P
C40 C 0.2214(5) 0.3878(3) 0.7367(6) 0.205(9) Uani 1 1 d .
H38A H 0.2344 0.3572 0.7307 0.308 Uiso 1 1 calc R
H38B H 0.2411 0.4126 0.7429 0.308 Uiso 1 1 calc R
H38C H 0.2059 0.3956 0.7021 0.308 Uiso 1 1 calc R
C64 C -0.1263(4) 0.7079(5) 1.4146(6) 0.156(5) Uani 1 1 d U
H64A H -0.1403 0.7102 1.4519 0.234 Uiso 1 1 calc R
H64B H -0.1094 0.6799 1.4150 0.234 Uiso 1 1 calc R
H64C H -0.1451 0.7052 1.3825 0.234 Uiso 1 1 calc R
C8 C 0.3466(4) 0.5035(5) 0.7823(7) 0.175(6) Uani 1 1 d U
H41A H 0.3485 0.4854 0.8189 0.263 Uiso 1 1 calc R
H41B H 0.3668 0.4928 0.7551 0.263 Uiso 1 1 calc R
H41C H 0.3209 0.4984 0.7648 0.263 Uiso 1 1 calc R
C30 C 0.1747(4) 0.3441(4) 1.0862(7) 0.161(6) Uani 1 1 d .
H46A H 0.1847 0.3118 1.0811 0.241 Uiso 1 1 calc R
H46B H 0.1531 0.3495 1.0591 0.241 Uiso 1 1 calc R
H46C H 0.1656 0.3482 1.1265 0.241 Uiso 1 1 calc R
C10 C 0.3877(3) 0.5693(5) 0.8206(7) 0.164(5) Uani 1 1 d DU
H32A H 0.4100 0.5539 0.8017 0.246 Uiso 1 1 calc R
H32B H 0.3878 0.5617 0.8625 0.246 Uiso 1 1 calc R
H32C H 0.3897 0.6038 0.8155 0.246 Uiso 1 1 calc R
C20 C 0.3471(4) 0.4915(5) 1.1172(6) 0.150(4) Uani 1 1 d U
H33A H 0.3350 0.4660 1.0944 0.225 Uiso 1 1 calc R
H33B H 0.3301 0.5003 1.1498 0.225 Uiso 1 1 calc R
H33C H 0.3722 0.4806 1.1325 0.225 Uiso 1 1 calc R
C39 C 0.1612(4) 0.3587(5) 0.7698(7) 0.186(7) Uani 1 1 d .
H34A H 0.1494 0.3745 0.7359 0.279 Uiso 1 1 calc R
H34B H 0.1426 0.3581 0.8022 0.279 Uiso 1 1 calc R
H34C H 0.1684 0.3261 0.7591 0.279 Uiso 1 1 calc R
C46 C 0.2172(5) 0.7500 1.4439(8) 0.193(11) Uani 1 2 d S
H47A H 0.2245 0.7367 1.4058 0.289 Uiso 0.50 1 calc PR
H47B H 0.2286 0.7307 1.4752 0.289 Uiso 0.50 1 calc PR
H47C H 0.2270 0.7827 1.4469 0.289 Uiso 0.50 1 calc PR
C66 C 0.2502(4) 0.7273(5) 1.1141(7) 0.078(4) Uani 0.50 1 d P
C18 C 0.3790(4) 0.5283(7) 1.0297(6) 0.239(11) Uani 1 1 d .
H54A H 0.4053 0.5200 1.0429 0.358 Uiso 1 1 calc R
H54B H 0.3797 0.5587 1.0090 0.358 Uiso 1 1 calc R
H54C H 0.3694 0.5035 1.0033 0.358 Uiso 1 1 calc R
C56 C -0.0050(4) 0.5744(6) 1.4433(6) 0.162(5) Uani 1 1 d U
H56A H -0.0064 0.5549 1.4788 0.243 Uiso 1 1 calc R
H56B H -0.0218 0.5607 1.4131 0.243 Uiso 1 1 calc R
H56C H -0.0138 0.6067 1.4523 0.243 Uiso 1 1 calc R
C55 C 0.0618(5) 0.5940(7) 1.4660(5) 0.208(9) Uani 1 1 d .
H65A H 0.0539 0.6261 1.4776 0.311 Uiso 1 1 calc R
H65B H 0.0881 0.5950 1.4494 0.311 Uiso 1 1 calc R
H65C H 0.0616 0.5731 1.5003 0.311 Uiso 1 1 calc R
C69 C 0.2405(6) 0.7500 1.2273(8) 0.130(5) Uani 1 2 d SU
C47 C 0.1637(6) 0.7054(6) 1.4814(5) 0.244(11) Uani 1 1 d .
H68A H 0.1369 0.6964 1.4715 0.366 Uiso 1 1 calc R
H68B H 0.1657 0.7106 1.5237 0.366 Uiso 1 1 calc R
H68C H 0.1814 0.6798 1.4698 0.366 Uiso 1 1 calc R
C19 C 0.3771(5) 0.5591(6) 1.1253(8) 0.190(6) Uani 1 1 d U
H69A H 0.3627 0.5611 1.1622 0.285 Uiso 1 1 calc R
H69B H 0.3823 0.5913 1.1107 0.285 Uiso 1 1 calc R
H69C H 0.4018 0.5425 1.1318 0.285 Uiso 1 1 calc R
C67 C 0.2805(5) 0.7251(7) 1.1576(11) 0.127(8) Uani 0.50 1 d P
C9 C 0.3539(5) 0.5640(7) 0.7259(7) 0.197(6) Uani 1 1 d U
H72A H 0.3584 0.5981 0.7206 0.296 Uiso 1 1 calc R
H72B H 0.3293 0.5551 0.7071 0.296 Uiso 1 1 calc R
H72C H 0.3753 0.5461 0.7082 0.296 Uiso 1 1 calc R
C57A C 0.0468(6) 0.5245(6) 1.4135(8) 0.165(8) Uani 0.75 1 d P
H74A H 0.0460 0.5078 1.4511 0.248 Uiso 1 1 calc R
H74B H 0.0732 0.5233 1.3975 0.248 Uiso 1 1 calc R
H74C H 0.0287 0.5092 1.3861 0.248 Uiso 1 1 calc R
C63 C -0.0745(11) 0.7500 1.4577(15) 0.33(2) Uiso 1 2 d SD
C95 C -0.0707(5) 0.6769(6) 0.8447(7) 0.157(5) Uani 1 1 d U
O38A O -0.0346(3) 0.6859(5) 0.8369(6) 0.096(3) Uani 0.50 1 d P
C57B C 0.0105(19) 0.533(2) 1.418(3) 0.147(18) Uani 0.25 1 d PU
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'
Mn Mn 0.3368 0.7283 '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'
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
O5 Mn1 O24 90.26(15) . .
O5 Mn1 O2 83.67(13) . .
O24 Mn1 O2 172.20(14) . .
O5 Mn1 O22 94.05(15) . .
O24 Mn1 O22 77.53(13) . .
O2 Mn1 O22 97.96(13) . .
O5 Mn1 O21 160.59(12) . .
O24 Mn1 O21 105.44(15) . .
O2 Mn1 O21 81.52(12) . .
O22 Mn1 O21 100.35(14) . .
O5 Mn1 O1 83.52(12) . .
O24 Mn1 O1 92.59(13) . .
O2 Mn1 O1 91.59(13) . .
O22 Mn1 O1 169.84(12) . .
O21 Mn1 O1 84.42(12) . .
O5 Mn1 Mn2 126.10(9) . .
O24 Mn1 Mn2 139.56(12) . .
O2 Mn1 Mn2 44.46(8) . .
O22 Mn1 Mn2 82.31(9) . .
O21 Mn1 Mn2 44.65(8) . .
O1 Mn1 Mn2 107.11(9) . .
O5 Mn1 Mn4 124.39(9) . .
O24 Mn1 Mn4 81.31(10) . .
O2 Mn1 Mn4 106.16(9) . .
O22 Mn1 Mn4 135.95(12) . .
O21 Mn1 Mn4 49.51(8) . .
O1 Mn1 Mn4 42.66(8) . .
Mn2 Mn1 Mn4 89.69(3) . .
O25 Mn4 O29 97.33(13) . .
O25 Mn4 O11 92.95(13) . .
O29 Mn4 O11 113.90(14) . .
O25 Mn4 O1 95.48(13) . .
O29 Mn4 O1 155.33(13) . .
O11 Mn4 O1 86.30(13) . .
O25 Mn4 O4 173.96(14) . .
O29 Mn4 O4 79.77(13) . .
O11 Mn4 O4 83.48(13) . .
O1 Mn4 O4 89.17(13) . .
O25 Mn4 O21 100.05(12) . .
O29 Mn4 O21 76.37(12) . .
O11 Mn4 O21 162.37(13) . .
O1 Mn4 O21 80.69(12) . .
O4 Mn4 O21 84.48(12) . .
O25 Mn4 Mn3 133.59(10) . .
O29 Mn4 Mn3 47.32(9) . .
O11 Mn4 Mn3 125.93(9) . .
O1 Mn4 Mn3 109.76(9) . .
O4 Mn4 Mn3 47.30(9) . .
O21 Mn4 Mn3 49.80(8) . .
O25 Mn4 Mn1 81.01(9) . .
O29 Mn4 Mn1 117.37(10) . .
O11 Mn4 Mn1 128.72(10) . .
O1 Mn4 Mn1 44.48(8) . .
O4 Mn4 Mn1 105.03(10) . .
O21 Mn4 Mn1 43.51(8) . .
Mn3 Mn4 Mn1 90.39(3) . .
O31 Mn7 O31 92.4(2) . 8_575
O31 Mn7 O37 94.61(17) . .
O31 Mn7 O37 94.61(17) 8_575 .
O31 Mn7 O34 90.76(13) . .
O31 Mn7 O34 90.76(13) 8_575 .
O37 Mn7 O34 172.2(2) . .
O31 Mn7 O25 165.09(13) . 8_575
O31 Mn7 O25 101.48(13) 8_575 8_575
O37 Mn7 O25 89.71(18) . 8_575
O34 Mn7 O25 83.72(14) . 8_575
O31 Mn7 O25 101.48(13) . .
O31 Mn7 O25 165.09(13) 8_575 .
O37 Mn7 O25 89.71(18) . .
O34 Mn7 O25 83.72(14) . .
O25 Mn7 O25 64.22(16) 8_575 .
O31 Mn7 P2 132.94(10) . .
O31 Mn7 P2 132.94(10) 8_575 .
O37 Mn7 P2 93.5(2) . .
O34 Mn7 P2 78.73(13) . .
O25 Mn7 P2 32.32(8) 8_575 .
O25 Mn7 P2 32.32(8) . .
O31 Mn7 Mn8 46.30(11) . .
O31 Mn7 Mn8 46.30(11) 8_575 .
O37 Mn7 Mn8 100.1(2) . .
O34 Mn7 Mn8 87.69(13) . .
O25 Mn7 Mn8 146.60(8) 8_575 .
O25 Mn7 Mn8 146.60(8) . .
P2 Mn7 Mn8 166.42(6) . .
O28 Mn6 O32 95.96(15) . .
O28 Mn6 O17 97.25(14) . .
O32 Mn6 O17 113.93(17) . .
O28 Mn6 O19 175.54(16) . .
O32 Mn6 O19 79.70(16) . .
O17 Mn6 O19 83.69(14) . .
O28 Mn6 O14 96.61(13) . .
O32 Mn6 O14 155.13(14) . .
O17 Mn6 O14 85.62(14) . .
O19 Mn6 O14 87.81(16) . .
O28 Mn6 O20 94.77(13) . .
O32 Mn6 O20 77.74(15) . .
O17 Mn6 O20 162.13(15) . .
O19 Mn6 O20 85.36(14) . .
O14 Mn6 O20 79.89(14) . .
O28 Mn6 Mn6 129.75(10) . 8_575
O32 Mn6 Mn6 46.41(9) . 8_575
O17 Mn6 Mn6 125.69(11) . 8_575
O19 Mn6 Mn6 47.39(8) . 8_575
O14 Mn6 Mn6 110.06(10) . 8_575
O20 Mn6 Mn6 51.97(7) . 8_575
O28 Mn6 Mn5 78.97(10) . .
O32 Mn6 Mn5 118.99(13) . .
O17 Mn6 Mn5 127.06(11) . .
O19 Mn6 Mn5 103.98(14) . .
O14 Mn6 Mn5 43.59(9) . .
O20 Mn6 Mn5 43.10(8) . .
Mn6 Mn6 Mn5 91.747(19) 8_575 .
O33 Mn9 O30 116.82(15) . .
O33 Mn9 O39 85.47(16) . .
O30 Mn9 O39 86.80(15) . .
O33 Mn9 O28 92.12(13) . .
O30 Mn9 O28 150.47(14) . .
O39 Mn9 O28 89.98(15) . .
O33 Mn9 O36 102.69(17) . .
O30 Mn9 O36 99.32(17) . .
O39 Mn9 O36 165.97(17) . .
O28 Mn9 O36 78.44(15) . .
O33 Mn9 O27 153.71(14) . .
O30 Mn9 O27 88.12(13) . .
O39 Mn9 O27 87.94(15) . .
O28 Mn9 O27 62.42(12) . .
O36 Mn9 O27 79.71(14) . .
O33 Mn9 P3 123.34(11) . .
O30 Mn9 P3 119.43(11) . .
O39 Mn9 P3 91.22(13) . .
O28 Mn9 P3 31.24(9) . .
O36 Mn9 P3 74.76(12) . .
O27 Mn9 P3 31.35(8) . .
O27 Mn3 O9 89.02(13) . .
O27 Mn3 O29 102.70(13) . .
O9 Mn3 O29 114.15(14) . .
O27 Mn3 O4 170.99(13) . .
O9 Mn3 O4 82.48(13) . .
O29 Mn3 O4 78.29(13) . .
O27 Mn3 O3 95.39(13) . .
O9 Mn3 O3 84.67(14) . .
O29 Mn3 O3 153.77(13) . .
O4 Mn3 O3 86.81(14) . .
O27 Mn3 O21 102.43(13) . .
O9 Mn3 O21 162.11(13) . .
O29 Mn3 O21 77.05(12) . .
O4 Mn3 O21 86.54(12) . .
O3 Mn3 O21 80.64(12) . .
O27 Mn3 Mn4 138.87(10) . .
O9 Mn3 Mn4 124.81(10) . .
O29 Mn3 Mn4 45.50(9) . .
O4 Mn3 Mn4 47.21(9) . .
O3 Mn3 Mn4 109.10(10) . .
O21 Mn3 Mn4 52.43(8) . .
O27 Mn3 Mn2 82.55(10) . .
O9 Mn3 Mn2 126.15(11) . .
O29 Mn3 Mn2 119.61(9) . .
O4 Mn3 Mn2 104.87(10) . .
O3 Mn3 Mn2 43.94(8) . .
O21 Mn3 Mn2 43.97(8) . .
Mn4 Mn3 Mn2 92.54(3) . .
O7 Mn2 O26 94.64(13) . .
O7 Mn2 O23 98.34(13) . .
O26 Mn2 O23 77.69(12) . .
O7 Mn2 O2 82.79(13) . .
O26 Mn2 O2 174.86(13) . .
O23 Mn2 O2 98.23(12) . .
O7 Mn2 O21 158.12(12) . .
O26 Mn2 O21 102.92(13) . .
O23 Mn2 O21 98.08(12) . .
O2 Mn2 O21 80.64(12) . .
O7 Mn2 O3 83.59(13) . .
O26 Mn2 O3 91.49(13) . .
O23 Mn2 O3 169.11(13) . .
O2 Mn2 O3 92.64(13) . .
O21 Mn2 O3 83.02(12) . .
O7 Mn2 Mn1 125.29(10) . .
O26 Mn2 Mn1 137.10(10) . .
O23 Mn2 Mn1 81.22(8) . .
O2 Mn2 Mn1 44.04(8) . .
O21 Mn2 Mn1 44.07(9) . .
O3 Mn2 Mn1 106.50(9) . .
O7 Mn2 Mn3 126.02(10) . .
O26 Mn2 Mn3 79.48(9) . .
O23 Mn2 Mn3 131.28(9) . .
O2 Mn2 Mn3 105.63(9) . .
O21 Mn2 Mn3 47.01(8) . .
O3 Mn2 Mn3 43.59(9) . .
Mn1 Mn2 Mn3 87.29(3) . .
O22 P1 O23 110.84(16) . 8_575
O22 P1 O23 110.84(16) . .
O23 P1 O23 110.8(3) 8_575 .
O22 P1 C65 108.3(3) . .
O23 P1 C65 107.99(18) 8_575 .
O23 P1 C65 107.99(18) . .
O15 Mn5 O26 90.80(14) . .
O15 Mn5 O20 160.12(15) . .
O26 Mn5 O20 106.41(14) . .
O15 Mn5 O23 92.90(13) . .
O26 Mn5 O23 77.13(12) . .
O20 Mn5 O23 100.47(14) . .
O15 Mn5 O13 83.29(14) . .
O26 Mn5 O13 172.10(15) . .
O20 Mn5 O13 80.37(14) . .
O23 Mn5 O13 97.86(15) . .
O15 Mn5 O14 84.45(13) . .
O26 Mn5 O14 93.23(13) . .
O20 Mn5 O14 84.71(14) . .
O23 Mn5 O14 169.99(13) . .
O13 Mn5 O14 91.43(16) . .
O15 Mn5 Mn5 125.26(10) . 8_575
O26 Mn5 Mn5 139.15(9) . 8_575
O20 Mn5 Mn5 43.87(9) . 8_575
O23 Mn5 Mn5 82.05(8) . 8_575
O13 Mn5 Mn5 44.37(9) . 8_575
O14 Mn5 Mn5 107.37(10) . 8_575
O15 Mn5 Mn6 126.68(10) . .
O26 Mn5 Mn6 83.00(9) . .
O20 Mn5 Mn6 48.59(10) . .
O23 Mn5 Mn6 135.86(9) . .
O13 Mn5 Mn6 104.74(13) . .
O14 Mn5 Mn6 43.53(9) . .
Mn5 Mn5 Mn6 88.253(19) 8_575 .
O24 P2 O25 111.78(16) . .
O24 P2 O25 111.78(16) . 8_575
O25 P2 O25 105.3(3) . 8_575
O24 P2 C71 107.5(3) . .
O25 P2 C71 110.24(19) . .
O25 P2 C71 110.2(2) 8_575 .
O24 P2 Mn7 119.66(19) . .
O25 P2 Mn7 53.08(13) . .
O25 P2 Mn7 53.08(13) 8_575 .
C71 P2 Mn7 132.8(3) . .
O8 S2 O7 116.0(2) . .
O8 S2 C22 107.4(2) . .
O7 S2 C22 109.7(2) . .
O8 S2 C16 107.3(2) . .
O7 S2 C16 109.9(2) . .
C22 S2 C16 106.0(2) . .
O6 S1 O5 115.5(2) . .
O6 S1 C6 107.6(2) . .
O5 S1 C6 110.5(2) . .
O6 S1 C12 108.2(2) . .
O5 S1 C12 109.8(2) . .
C6 S1 C12 104.6(2) . .
O12 S4 O11 115.6(2) . .
O12 S4 C36 107.7(2) . .
O11 S4 C36 109.0(2) . .
O12 S4 C2 107.8(2) . .
O11 S4 C2 109.4(2) . .
C36 S4 C2 107.0(2) . .
O33 P5 O33 113.8(3) . 8_575
O33 P5 O32 111.27(18) . .
O33 P5 O32 111.27(18) 8_575 .
O33 P5 C89 107.1(2) . .
O33 P5 C89 107.1(2) 8_575 .
O32 P5 C89 105.8(3) . .
O9 S3 O10 115.5(2) . .
O9 S3 C26 111.5(2) . .
O10 S3 C26 107.6(2) . .
O9 S3 C32 109.5(2) . .
O10 S3 C32 107.6(2) . .
C26 S3 C32 104.4(3) . .
O30 P4 O29 110.7(2) . .
O30 P4 O31 112.3(2) . .
O29 P4 O31 112.6(2) . .
O30 P4 C83 110.2(2) . .
O29 P4 C83 105.5(2) . .
O31 P4 C83 105.3(2) . .
O27 P3 O28 105.04(19) . .
O27 P3 O26 111.66(19) . .
O28 P3 O26 112.75(19) . .
O27 P3 C77 113.6(2) . .
O28 P3 C77 106.2(2) . .
O26 P3 C77 107.6(2) . .
O27 P3 Mn9 54.94(13) . .
O28 P3 Mn9 50.47(13) . .
O26 P3 Mn9 123.15(14) . .
C77 P3 Mn9 128.88(18) . .
O18 S6 O17 115.8(3) . .
O18 S6 C53 107.4(3) . .
O17 S6 C53 111.1(2) . .
O18 S6 C59 107.9(3) . .
O17 S6 C59 108.8(2) . .
C53 S6 C59 105.2(3) . .
O36 P6 O36 114.4(5) 8_575 .
O36 P6 O34 109.7(2) 8_575 .
O36 P6 O34 109.7(2) . .
O36 P6 O35 106.0(2) 8_575 .
O36 P6 O35 106.0(2) . .
O34 P6 O35 111.0(3) . .
O16 S5 O15 116.1(2) . .
O16 S5 C42 107.6(3) . .
O15 S5 C42 109.4(2) . .
O16 S5 C49 108.0(3) . .
O15 S5 C49 109.8(2) . .
C42 S5 C49 105.4(3) . .
P2 O24 Mn1 128.73(10) . 8_575
P2 O24 Mn1 128.73(10) . .
Mn1 O24 Mn1 100.99(18) 8_575 .
C11 O2 Mn1 133.9(3) . .
C11 O2 Mn2 134.5(3) . .
Mn1 O2 Mn2 91.50(12) . .
P1 O22 Mn1 129.96(9) . .
P1 O22 Mn1 129.96(9) . 8_575
Mn1 O22 Mn1 99.52(17) . 8_575
C41 O13 Mn5 134.32(9) . .
C41 O13 Mn5 134.32(9) . 8_575
Mn5 O13 Mn5 91.26(18) . 8_575
S1 O5 Mn1 124.1(2) . .
S4 O11 Mn4 122.6(2) . .
Mn1 O21 Mn2 91.28(12) . .
Mn1 O21 Mn3 150.49(16) . .
Mn2 O21 Mn3 89.02(11) . .
Mn1 O21 Mn4 86.98(11) . .
Mn2 O21 Mn4 148.64(15) . .
Mn3 O21 Mn4 77.76(10) . .
S3 O9 Mn3 123.3(2) . .
C1 O1 Mn4 132.5(3) . .
C1 O1 Mn1 134.6(3) . .
Mn4 O1 Mn1 92.86(12) . .
Mn5 O20 Mn5 92.26(18) 8_575 .
Mn5 O20 Mn6 149.2(2) 8_575 .
Mn5 O20 Mn6 88.31(6) . .
Mn5 O20 Mn6 88.31(6) 8_575 8_575
Mn5 O20 Mn6 149.2(2) . 8_575
Mn6 O20 Mn6 76.07(14) . 8_575
P2 O25 Mn4 131.7(2) . .
P2 O25 Mn7 94.60(16) . .
Mn4 O25 Mn7 122.08(15) . .
C21 O3 Mn3 133.4(3) . .
C21 O3 Mn2 134.1(3) . .
Mn3 O3 Mn2 92.47(12) . .
S2 O7 Mn2 123.9(2) . .
P1 O23 Mn2 130.98(18) . .
P1 O23 Mn5 130.08(18) . .
Mn2 O23 Mn5 98.85(12) . .
P3 O27 Mn3 131.7(2) . .
P3 O27 Mn9 93.71(16) . .
Mn3 O27 Mn9 119.59(15) . .
P5 O32 Mn6 136.41(9) . 8_575
P5 O32 Mn6 136.40(9) . .
Mn6 O32 Mn6 87.18(18) 8_575 .
P3 O28 Mn6 130.3(2) . .
P3 O28 Mn9 98.29(16) . .
Mn6 O28 Mn9 127.18(16) . .
O2 C11 C16 123.9(4) . .
O2 C11 C12 123.7(4) . .
C16 C11 C12 112.4(4) . .
O4 C31 C36 123.7(4) . .
O4 C31 C32 122.8(4) . .
C36 C31 C32 113.5(4) . .
C31 O4 Mn4 134.0(3) . .
C31 O4 Mn3 135.9(3) . .
Mn4 O4 Mn3 85.49(12) . .
C23 C22 C21 122.0(5) . .
C23 C22 S2 113.9(4) . .
C21 C22 S2 123.9(4) . .
O14 C48 C49 123.6(4) . .
O14 C48 C53 122.9(5) . .
C49 C48 C53 113.5(4) . .
O1 C1 C2 124.2(4) . .
O1 C1 C6 122.7(4) . .
C2 C1 C6 113.1(4) . .
C58 O19 Mn6 134.57(17) . .
C58 O19 Mn6 134.57(17) . 8_575
Mn6 O19 Mn6 85.21(17) . 8_575
C48 O14 Mn6 133.3(3) . .
C48 O14 Mn5 133.8(3) . .
Mn6 O14 Mn5 92.88(12) . .
P6 O34 Mn7 124.9(3) . .
S5 O15 Mn5 124.1(2) . .
P4 O31 Mn7 132.9(2) . .
P4 O31 Mn8 125.0(2) . .
Mn7 O31 Mn8 91.96(14) . .
C15 C16 C11 123.3(4) . .
C15 C16 S2 113.9(4) . .
C11 C16 S2 122.7(4) . .
C94 C89 C90 116.5(10) . .
C94 C89 P5 123.8(8) . .
C90 C89 P5 119.7(7) . .
S6 O17 Mn6 122.7(2) . .
P3 O26 Mn2 132.1(2) . .
P3 O26 Mn5 124.69(19) . .
Mn2 O26 Mn5 100.73(13) . .
C13 C12 C11 123.4(4) . .
C13 C12 S1 113.1(4) . .
C11 C12 S1 123.4(4) . .
P4 O29 Mn4 141.6(2) . .
P4 O29 Mn3 131.2(2) . .
Mn4 O29 Mn3 87.18(13) . .
C66 C65 C66 55.0(13) 8_575 .
C66 C65 C70 98.1(9) 8_575 8_575
C66 C65 C70 118.8(10) . 8_575
C66 C65 C70 118.8(10) 8_575 .
C66 C65 C70 98.1(9) . .
C70 C65 C70 43.3(11) 8_575 .
C66 C65 P1 120.8(7) 8_575 .
C66 C65 P1 120.8(7) . .
C70 C65 P1 119.9(7) 8_575 .
C70 C65 P1 119.9(7) . .
C43 C42 C41 121.8(6) . .
C43 C42 S5 114.5(4) . .
C41 C42 S5 123.7(4) . .
C35 C36 C31 122.3(5) . .
C35 C36 S4 116.0(4) . .
C31 C36 S4 121.7(4) . .
O19 C58 C59 122.7(3) . .
O19 C58 C59 122.7(3) . 8_575
C59 C58 C59 114.5(6) . 8_575
C96 O39 Mn9 125.3(5) . .
O3 C21 C22 123.2(4) . .
O3 C21 C26 123.5(5) . .
C22 C21 C26 113.3(4) . .
C33 C32 C31 122.4(5) . .
C33 C32 S3 115.9(4) . .
C31 C32 S3 121.5(4) . .
C3 C2 C1 122.3(5) . .
C3 C2 S4 112.9(4) . .
C1 C2 S4 124.8(4) . .
C76 C71 C72 119.3(8) . .
C76 C71 P2 121.2(6) . .
C72 C71 P2 119.5(7) . .
O13 C41 C42 122.7(3) . 8_575
O13 C41 C42 122.7(3) . .
C42 C41 C42 114.5(7) 8_575 .
P5 O33 Mn9 135.8(2) . .
C25 C26 C21 121.7(5) . .
C25 C26 S3 113.7(4) . .
C21 C26 S3 124.4(4) . .
P4 O30 Mn9 133.1(2) . .
C14 C15 C16 122.2(5) . .
C14 C15 H57 118.9 . .
C16 C15 H57 118.9 . .
C53 C52 C51 123.2(5) . .
C53 C52 H58 118.4 . .
C51 C52 H58 118.4 . .
C4 C5 C6 123.3(5) . .
C4 C5 H59 118.3 . .
C6 C5 H59 118.3 . .
C50 C49 C48 123.4(5) . .
C50 C49 S5 112.8(4) . .
C48 C49 S5 123.7(4) . .
C5 C6 C1 122.3(4) . .
C5 C6 S1 114.3(4) . .
C1 C6 S1 123.2(4) . .
C24 C25 C26 123.1(5) . .
C24 C25 H62 118.5 . .
C26 C25 H62 118.5 . .
C14 C13 C12 122.7(5) . .
C14 C13 H63 118.7 . .
C12 C13 H63 118.7 . .
C24 C23 C22 123.8(6) . .
C24 C23 H64 118.1 . .
C22 C23 H64 118.1 . .
C79 C78 C77 122.0(7) . .
C79 C78 H66 119.0 . .
C77 C78 H66 119.0 . .
C43 C44 C43 116.6(7) . 8_575
C43 C44 C45 121.7(4) . .
C43 C44 C45 121.7(4) 8_575 .
C64 C62 C64 110.2(14) . 8_575
C64 C62 C61 113.3(9) . .
C64 C62 C61 113.3(9) 8_575 .
C64 C62 C63 104.8(13) . .
C64 C62 C63 104.8(13) 8_575 .
C61 C62 C63 110(2) . .
C13 C14 C15 116.0(5) . .
C13 C14 C17 122.1(5) . .
C15 C14 C17 122.0(5) . .
C82 C77 C78 118.1(6) . .
C82 C77 P3 121.5(5) . .
C78 C77 P3 119.8(4) . .
C8 C7 C10 120.3(11) . .
C8 C7 C4 113.5(10) . .
C10 C7 C4 113.6(8) . .
C8 C7 C9 91.2(10) . .
C10 C7 C9 107.2(11) . .
C4 C7 C9 107.5(9) . .
C61 C60 C59 122.9(6) . .
C61 C60 H82 118.6 . .
C59 C60 H82 118.6 . .
C5 C4 C3 116.0(5) . .
C5 C4 C7 123.3(5) . .
C3 C4 C7 120.7(5) . .
C33 C34 C35 116.7(5) . .
C33 C34 C37 120.5(5) . .
C35 C34 C37 122.8(5) . .
C60 C61 C60 116.1(7) . 8_575
C60 C61 C62 121.9(4) . .
C60 C61 C62 121.9(4) 8_575 .
C52 C53 C48 122.0(5) . .
C52 C53 S6 113.2(4) . .
C48 C53 S6 124.6(4) . .
C44 C43 C42 122.7(6) . .
C44 C43 H88 118.7 . .
C42 C43 H88 118.7 . .
C36 C35 C34 122.7(5) . .
C36 C35 H89 118.6 . .
C34 C35 H89 118.6 . .
C30 C27 C28 118.4(11) . .
C30 C27 C24 112.6(8) . .
C28 C27 C24 112.6(8) . .
C30 C27 C29 99.5(10) . .
C28 C27 C29 105.6(10) . .
C24 C27 C29 106.3(9) . .
C40 C37 C39 107.0(11) . .
C40 C37 C38 111.2(10) . .
C39 C37 C38 108.3(10) . .
C40 C37 C34 114.4(6) . .
C39 C37 C34 107.0(7) . .
C38 C37 C34 108.6(7) . .
C4 C3 C2 122.8(5) . .
C4 C3 H93 118.6 . .
C2 C3 H93 118.6 . .
C51 C50 C49 121.7(6) . .
C51 C50 H102 119.1 . .
C49 C50 H102 119.1 . .
C60 C59 C58 121.6(6) . .
C60 C59 S6 115.9(5) . .
C58 C59 S6 122.4(4) . .
C34 C33 C32 122.1(5) . .
C34 C33 H109 119.0 . .
C32 C33 H109 119.0 . .
C20 C17 C18 119.7(10) . .
C20 C17 C19 94.8(10) . .
C18 C17 C19 103.9(12) . .
C20 C17 C14 115.0(7) . .
C18 C17 C14 111.4(7) . .
C19 C17 C14 109.5(8) . .
C27 C28 H14A 109.5 . .
C27 C28 H14B 109.5 . .
H14A C28 H14B 109.5 . .
C27 C28 H14C 109.5 . .
H14A C28 H14C 109.5 . .
H14B C28 H14C 109.5 . .
C27 C29 H14D 109.5 . .
C27 C29 H14E 109.5 . .
H14D C29 H14E 109.5 . .
C27 C29 H14F 109.5 . .
H14D C29 H14F 109.5 . .
H14E C29 H14F 109.5 . .
C23 C24 C25 116.0(5) . .
C23 C24 C27 123.7(6) . .
C25 C24 C27 120.2(6) . .
O38B Mn8 O38B 54.8(7) 8_575 .
O38B Mn8 O35 82.1(3) 8_575 .
O38B Mn8 O35 82.1(3) . .
O38B Mn8 O38A 82.8(5) 8_575 .
O38B Mn8 O38A 30.4(4) . .
O35 Mn8 O38A 97.5(4) . .
O38B Mn8 O38A 30.4(4) 8_575 8_575
O38B Mn8 O38A 82.8(5) . 8_575
O35 Mn8 O38A 97.5(4) . 8_575
O38A Mn8 O38A 106.5(6) . 8_575
O38B Mn8 O31 107.8(3) 8_575 8_575
O38B Mn8 O31 156.5(3) . 8_575
O35 Mn8 O31 79.61(15) . 8_575
O38A Mn8 O31 168.4(3) . 8_575
O38A Mn8 O31 85.1(3) 8_575 8_575
O38B Mn8 O31 156.5(3) 8_575 .
O38B Mn8 O31 107.8(3) . .
O35 Mn8 O31 79.61(15) . .
O38A Mn8 O31 85.1(3) . .
O38A Mn8 O31 168.4(3) 8_575 .
O31 Mn8 O31 83.32(18) 8_575 .
O38B Mn8 Cl1 102.3(3) 8_575 .
O38B Mn8 Cl1 102.3(3) . .
O35 Mn8 Cl1 175.0(2) . .
O38A Mn8 Cl1 85.4(4) . .
O38A Mn8 Cl1 85.4(4) 8_575 .
O31 Mn8 Cl1 96.71(13) 8_575 .
O31 Mn8 Cl1 96.71(13) . .
O38B Mn8 Mn7 143.1(3) 8_575 .
O38B Mn8 Mn7 143.1(3) . .
O35 Mn8 Mn7 73.12(17) . .
O38A Mn8 Mn7 126.6(3) . .
O38A Mn8 Mn7 126.6(3) 8_575 .
O31 Mn8 Mn7 41.74(9) 8_575 .
O31 Mn8 Mn7 41.74(9) . .
Cl1 Mn8 Mn7 101.90(12) . .
P6 O36 Mn9 116.7(3) . .
P6 O35 Mn8 143.3(4) . .
C84 C83 C88 118.8(6) . .
C84 C83 P4 120.9(6) . .
C88 C83 P4 120.3(5) . .
C87 C88 C83 120.3(8) . .
C87 C88 H6 119.9 . .
C83 C88 H6 119.9 . .
C50 C51 C52 116.1(5) . .
C50 C51 C54 120.3(6) . .
C52 C51 C54 123.5(6) . .
C77 C82 C81 117.5(8) . .
C77 C82 H8 121.2 . .
C81 C82 H8 121.2 . .
C71 C72 C73 119.3(12) . .
C71 C72 H9 120.3 . .
C73 C72 H9 120.3 . .
C80 C79 C78 119.3(8) . .
C80 C79 H11 120.4 . .
C78 C79 H11 120.4 . .
C46 C45 C47 106.6(11) . 8_575
C46 C45 C47 106.6(11) . .
C47 C45 C47 114.3(18) 8_575 .
C46 C45 C44 106.1(11) . .
C47 C45 C44 111.3(7) 8_575 .
C47 C45 C44 111.3(7) . .
C83 C84 C85 119.8(9) . .
C83 C84 H14 120.1 . .
C85 C84 H14 120.1 . .
O38A O38B C95 55.1(9) . .
O38A O38B Mn8 78.6(8) . .
C95 O38B Mn8 127.2(9) . .
C73 C74 C75 119.8(11) . .
C73 C74 H16 120.1 . .
C75 C74 H16 120.1 . .
C71 C76 C75 119.7(11) . .
C71 C76 H17 120.1 . .
C75 C76 H17 120.1 . .
C81 C80 C79 120.1(8) . .
C81 C80 H18 120.0 . .
C79 C80 H18 120.0 . .
C91 C90 C89 115.8(14) . .
C74 C73 C72 121.2(12) . .
C74 C73 H20 119.4 . .
C72 C73 H20 119.4 . .
C91 C92 C93 118.9(13) . .
C91 C92 H1 120.6 . .
C93 C92 H1 120.6 . .
C69 C68 C67 112.8(13) . .
C69 C68 C67 112.8(13) . 8_575
C67 C68 C67 58(2) . 8_575
C56 C54 C55 112.6(12) . .
C56 C54 C57B 58(3) . .
C55 C54 C57B 134(3) . .
C56 C54 C57A 105.9(11) . .
C55 C54 C57A 104.7(13) . .
C57B C54 C57A 50(2) . .
C56 C54 C51 112.2(9) . .
C55 C54 C51 112.4(8) . .
C57B C54 C51 112(2) . .
C57A C54 C51 108.4(10) . .
C86 C87 C88 120.0(10) . .
C86 C87 H4 120.0 . .
C88 C87 H4 120.0 . .
C87 C86 C85 121.5(9) . .
C87 C86 H15 119.2 . .
C85 C86 H15 119.2 . .
C80 C81 C82 122.5(9) . .
C80 C81 H23 118.8 . .
C82 C81 H23 118.8 . .
O39 C96 H24A 109.5 . .
O39 C96 H24B 109.5 . .
H24A C96 H24B 109.5 . .
O39 C96 H24C 109.5 . .
H24A C96 H24C 109.5 . .
H24B C96 H24C 109.5 . .
C92 C93 C94 121.7(16) . .
C92 C93 H28 119.2 . .
C94 C93 H28 119.2 . .
C74 C75 C76 120.6(13) . .
C74 C75 H29 119.7 . .
C76 C75 H29 119.7 . .
C92 C91 C90 124.5(16) . .
C92 C91 H10 117.7 . .
C90 C91 H10 117.7 . .
C89 C94 C93 122.5(14) . .
C89 C94 H30 118.7 . .
C93 C94 H30 118.7 . .
C37 C38 H12A 109.5 . .
C37 C38 H12B 109.5 . .
H12A C38 H12B 109.5 . .
C37 C38 H12C 109.5 . .
H12A C38 H12C 109.5 . .
H12B C38 H12C 109.5 . .
C86 C85 C84 119.4(10) . .
C86 C85 H31 120.3 . .
C84 C85 H31 120.3 . .
C70 C70 C65 68.4(5) 8_575 .
C70 C70 C69 69.7(5) 8_575 .
C65 C70 C69 114.0(11) . .
C37 C40 H38A 109.5 . .
C37 C40 H38B 109.5 . .
H38A C40 H38B 109.5 . .
C37 C40 H38C 109.5 . .
H38A C40 H38C 109.5 . .
H38B C40 H38C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C7 C8 H41A 109.5 . .
C7 C8 H41B 109.5 . .
H41A C8 H41B 109.5 . .
C7 C8 H41C 109.5 . .
H41A C8 H41C 109.5 . .
H41B C8 H41C 109.5 . .
C27 C30 H46A 109.5 . .
C27 C30 H46B 109.5 . .
H46A C30 H46B 109.5 . .
C27 C30 H46C 109.5 . .
H46A C30 H46C 109.5 . .
H46B C30 H46C 109.5 . .
C7 C10 H32A 109.5 . .
C7 C10 H32B 109.5 . .
H32A C10 H32B 109.5 . .
C7 C10 H32C 109.5 . .
H32A C10 H32C 109.5 . .
H32B C10 H32C 109.5 . .
C17 C20 H33A 109.5 . .
C17 C20 H33B 109.5 . .
H33A C20 H33B 109.5 . .
C17 C20 H33C 109.5 . .
H33A C20 H33C 109.5 . .
H33B C20 H33C 109.5 . .
C37 C39 H34A 109.5 . .
C37 C39 H34B 109.5 . .
H34A C39 H34B 109.5 . .
C37 C39 H34C 109.5 . .
H34A C39 H34C 109.5 . .
H34B C39 H34C 109.5 . .
C45 C46 H47A 109.5 . .
C45 C46 H47B 109.5 . .
H47A C46 H47B 109.5 . .
C45 C46 H47C 109.5 . .
H47A C46 H47C 109.5 . .
H47B C46 H47C 109.5 . .
C66 C66 C65 62.5(7) 8_575 .
C66 C66 C67 92.5(10) 8_575 .
C65 C66 C67 118.1(14) . .
C66 C66 C67 47.2(7) 8_575 8_575
C65 C66 C67 90.9(10) . 8_575
C67 C66 C67 45.3(14) . 8_575
C17 C18 H54A 109.5 . .
C17 C18 H54B 109.5 . .
H54A C18 H54B 109.5 . .
C17 C18 H54C 109.5 . .
H54A C18 H54C 109.5 . .
H54B C18 H54C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C55 H65A 109.5 . .
C54 C55 H65B 109.5 . .
H65A C55 H65B 109.5 . .
C54 C55 H65C 109.5 . .
H65A C55 H65C 109.5 . .
H65B C55 H65C 109.5 . .
C68 C69 C70 117.1(15) . .
C68 C69 C70 117.1(15) . 8_575
C70 C69 C70 40.7(10) . 8_575
C45 C47 H68A 109.5 . .
C45 C47 H68B 109.5 . .
H68A C47 H68B 109.5 . .
C45 C47 H68C 109.5 . .
H68A C47 H68C 109.5 . .
H68B C47 H68C 109.5 . .
C17 C19 H69A 109.5 . .
C17 C19 H69B 109.5 . .
H69A C19 H69B 109.5 . .
C17 C19 H69C 109.5 . .
H69A C19 H69C 109.5 . .
H69B C19 H69C 109.5 . .
C67 C67 C66 87.5(10) 8_575 .
C67 C67 C68 61.0(10) 8_575 .
C66 C67 C68 117.8(15) . .
C67 C67 C66 47.2(7) 8_575 8_575
C66 C67 C66 40.4(10) . 8_575
C68 C67 C66 91.6(11) . 8_575
C7 C9 H72A 109.5 . .
C7 C9 H72B 109.5 . .
H72A C9 H72B 109.5 . .
C7 C9 H72C 109.5 . .
H72A C9 H72C 109.5 . .
H72B C9 H72C 109.5 . .
C54 C57A H74A 109.5 . .
C54 C57A H74B 109.5 . .
H74A C57A H74B 109.5 . .
C54 C57A H74C 109.5 . .
H74A C57A H74C 109.5 . .
H74B C57A H74C 109.5 . .
O38A C95 O38B 48.3(9) . .
O38B O38A C95 76.6(11) . .
O38B O38A Mn8 71.0(9) . .
C95 O38A Mn8 138.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.122(4) .
Mn1 O24 2.163(3) .
Mn1 O2 2.187(3) .
Mn1 O22 2.187(3) .
Mn1 O21 2.188(3) .
Mn1 O1 2.226(3) .
Mn1 Mn2 3.1447(10) .
Mn1 Mn4 3.1733(10) .
Mn4 O25 2.073(3) .
Mn4 O29 2.128(3) .
Mn4 O11 2.141(3) .
Mn4 O1 2.153(3) .
Mn4 O4 2.193(3) .
Mn4 O21 2.417(3) .
Mn4 Mn3 2.9797(10) .
Mn7 O31 2.123(4) .
Mn7 O31 2.123(4) 8_575
Mn7 O37 2.152(6) .
Mn7 O34 2.185(5) .
Mn7 O25 2.287(3) 8_575
Mn7 O25 2.287(3) .
Mn7 P2 2.851(2) .
Mn7 Mn8 3.1872(18) .
Mn6 O28 2.055(3) .
Mn6 O32 2.131(4) .
Mn6 O17 2.141(4) .
Mn6 O19 2.170(3) .
Mn6 O14 2.191(3) .
Mn6 O20 2.384(4) .
Mn6 Mn6 2.9382(16) 8_575
Mn6 Mn5 3.1778(11) .
Mn9 O33 2.075(4) .
Mn9 O30 2.120(4) .
Mn9 O39 2.218(4) .
Mn9 O28 2.272(3) .
Mn9 O36 2.283(5) .
Mn9 O27 2.391(3) .
Mn9 P3 2.9153(15) .
Mn3 O27 2.063(3) .
Mn3 O9 2.159(4) .
Mn3 O29 2.193(3) .
Mn3 O4 2.197(3) .
Mn3 O3 2.197(4) .
Mn3 O21 2.329(3) .
Mn3 Mn2 3.1834(11) .
Mn2 O7 2.133(4) .
Mn2 O26 2.147(3) .
Mn2 O23 2.177(3) .
Mn2 O2 2.203(3) .
Mn2 O21 2.211(3) .
Mn2 O3 2.211(3) .
P1 O22 1.527(4) .
P1 O23 1.535(3) 8_575
P1 O23 1.535(3) .
P1 C65 1.783(7) .
Mn5 O15 2.117(4) .
Mn5 O26 2.160(3) .
Mn5 O20 2.172(3) .
Mn5 O23 2.190(3) .
Mn5 O13 2.191(3) .
Mn5 O14 2.194(3) .
Mn5 Mn5 3.1319(15) 8_575
P2 O24 1.524(5) .
P2 O25 1.529(3) .
P2 O25 1.529(3) 8_575
P2 C71 1.792(7) .
S2 O8 1.446(4) .
S2 O7 1.457(4) .
S2 C22 1.760(5) .
S2 C16 1.764(5) .
S1 O6 1.437(4) .
S1 O5 1.454(3) .
S1 C6 1.761(5) .
S1 C12 1.766(5) .
S4 O12 1.433(4) .
S4 O11 1.458(4) .
S4 C36 1.768(5) .
S4 C2 1.772(5) .
P5 O33 1.518(4) .
P5 O33 1.519(4) 8_575
P5 O32 1.547(5) .
P5 C89 1.792(8) .
S3 O9 1.447(4) .
S3 O10 1.448(4) .
S3 C26 1.755(6) .
S3 C32 1.756(5) .
P4 O30 1.513(4) .
P4 O29 1.528(4) .
P4 O31 1.531(4) .
P4 C83 1.802(6) .
P3 O27 1.520(3) .
P3 O28 1.528(4) .
P3 O26 1.534(3) .
P3 C77 1.781(5) .
S6 O18 1.440(4) .
S6 O17 1.454(4) .
S6 C53 1.766(6) .
S6 C59 1.766(6) .
P6 O36 1.424(4) 8_575
P6 O36 1.424(4) .
P6 O34 1.485(5) .
P6 O35 1.510(7) .
S5 O16 1.428(4) .
S5 O15 1.461(4) .
S5 C42 1.749(6) .
S5 C49 1.775(5) .
O24 Mn1 2.163(3) 8_575
O2 C11 1.294(6) .
O22 Mn1 2.187(3) 8_575
O13 C41 1.313(8) .
O13 Mn5 2.191(3) 8_575
O1 C1 1.300(6) .
O20 Mn5 2.172(3) 8_575
O20 Mn6 2.384(4) 8_575
O3 C21 1.295(6) .
O32 Mn6 2.131(4) 8_575
C11 C16 1.429(7) .
C11 C12 1.432(7) .
C31 O4 1.298(6) .
C31 C36 1.421(7) .
C31 C32 1.426(7) .
C22 C23 1.402(7) .
C22 C21 1.428(7) .
C48 O14 1.307(6) .
C48 C49 1.412(7) .
C48 C53 1.436(7) .
C1 C2 1.423(7) .
C1 C6 1.436(7) .
O19 C58 1.301(8) .
O19 Mn6 2.170(3) 8_575
O31 Mn8 2.305(4) .
C16 C15 1.397(7) .
C89 C94 1.340(14) .
C89 C90 1.438(15) .
C12 C13 1.387(7) .
C65 C66 1.380(14) 8_575
C65 C66 1.380(14) .
C65 C70 1.392(13) 8_575
C65 C70 1.392(13) .
C42 C43 1.393(8) .
C42 C41 1.434(6) .
C36 C35 1.382(7) .
C58 C59 1.416(6) .
C58 C59 1.416(6) 8_575
O39 C96 1.412(9) .
C21 C26 1.442(7) .
C32 C33 1.405(7) .
C2 C3 1.409(7) .
C71 C76 1.347(13) .
C71 C72 1.374(12) .
C41 C42 1.434(6) 8_575
C26 C25 1.410(7) .
C15 C14 1.392(8) .
C15 H57 0.9500 .
C52 C53 1.380(8) .
C52 C51 1.391(9) .
C52 H58 0.9500 .
C5 C4 1.374(8) .
C5 C6 1.391(7) .
C5 H59 0.9500 .
C49 C50 1.398(8) .
C25 C24 1.374(9) .
C25 H62 0.9500 .
C13 C14 1.387(8) .
C13 H63 0.9500 .
C23 C24 1.366(9) .
C23 H64 0.9500 .
C78 C79 1.359(10) .
C78 C77 1.395(8) .
C78 H66 0.9500 .
C44 C43 1.391(8) .
C44 C43 1.391(8) 8_575
C44 C45 1.553(12) .
C62 C64 1.443(14) .
C62 C64 1.443(14) 8_575
C62 C61 1.523(12) .
C62 C63 1.528(10) .
C14 C17 1.523(8) .
C77 C82 1.351(9) .
C7 C8 1.407(16) .
C7 C10 1.463(9) .
C7 C4 1.526(9) .
C7 C9 1.595(18) .
C60 C61 1.372(8) .
C60 C59 1.404(7) .
C60 H82 0.9500 .
C4 C3 1.376(8) .
C34 C33 1.365(8) .
C34 C35 1.387(8) .
C34 C37 1.545(8) .
C61 C60 1.372(8) 8_575
C43 H88 0.9500 .
C35 H89 0.9500 .
C27 C30 1.406(14) .
C27 C28 1.426(14) .
C27 C24 1.544(8) .
C27 C29 1.547(18) .
C37 C40 1.454(12) .
C37 C39 1.469(15) .
C37 C38 1.491(13) .
C3 H93 0.9500 .
C50 C51 1.384(9) .
C50 H102 0.9500 .
C33 H109 0.9500 .
C17 C20 1.430(13) .
C17 C18 1.465(13) .
C17 C19 1.520(17) .
C28 H14A 0.9800 .
C28 H14B 0.9800 .
C28 H14C 0.9800 .
C29 H14D 0.9800 .
C29 H14E 0.9800 .
C29 H14F 0.9800 .
Mn8 O38B 2.172(10) 8_575
Mn8 O38B 2.172(10) .
Mn8 O35 2.180(7) .
Mn8 O38A 2.252(12) .
Mn8 O38A 2.252(12) 8_575
Mn8 O31 2.305(4) 8_575
Mn8 Cl1 2.404(4) .
C83 C84 1.376(9) .
C83 C88 1.409(10) .
C88 C87 1.375(10) .
C88 H6 0.9500 .
C51 C54 1.536(9) .
C82 C81 1.424(12) .
C82 H8 0.9500 .
C72 C73 1.395(16) .
C72 H9 0.9500 .
C79 C80 1.344(12) .
C79 H11 0.9500 .
C45 C46 1.48(2) .
C45 C47 1.495(14) 8_575
C45 C47 1.495(14) .
C84 C85 1.407(12) .
C84 H14 0.9500 .
O38B O38A 1.162(15) .
O38B C95 1.515(18) .
C74 C73 1.33(2) .
C74 C75 1.34(2) .
C74 H16 0.9500 .
C76 C75 1.403(15) .
C76 H17 0.9500 .
C80 C81 1.309(13) .
C80 H18 0.9500 .
C90 C91 1.431(17) .
C73 H20 0.9500 .
C92 C91 1.28(2) .
C92 C93 1.31(2) .
C92 H1 0.9500 .
C68 C69 1.21(2) .
C68 C67 1.44(3) .
C68 C67 1.44(3) 8_575
C54 C56 1.452(16) .
C54 C55 1.454(16) .
C54 C57B 1.48(6) .
C54 C57A 1.52(2) .
C87 C86 1.352(17) .
C87 H4 0.9500 .
C86 C85 1.364(17) .
C86 H15 0.9500 .
C81 H23 0.9500 .
C96 H24A 0.9800 .
C96 H24B 0.9800 .
C96 H24C 0.9800 .
C93 C94 1.384(18) .
C93 H28 0.9500 .
C75 H29 0.9500 .
C91 H10 0.9500 .
C94 H30 0.9500 .
C38 H12A 0.9800 .
C38 H12B 0.9800 .
C38 H12C 0.9800 .
C85 H31 0.9500 .
C70 C70 1.03(3) 8_575
C70 C69 1.48(2) .
C40 H38A 0.9800 .
C40 H38B 0.9800 .
C40 H38C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C8 H41A 0.9800 .
C8 H41B 0.9800 .
C8 H41C 0.9800 .
C30 H46A 0.9800 .
C30 H46B 0.9800 .
C30 H46C 0.9800 .
C10 H32A 0.9800 .
C10 H32B 0.9800 .
C10 H32C 0.9800 .
C20 H33A 0.9800 .
C20 H33B 0.9800 .
C20 H33C 0.9800 .
C39 H34A 0.9800 .
C39 H34B 0.9800 .
C39 H34C 0.9800 .
C46 H47A 0.9800 .
C46 H47B 0.9800 .
C46 H47C 0.9800 .
C66 C66 1.28(3) 8_575
C66 C67 1.44(2) .
C66 C67 1.97(2) 8_575
C18 H54A 0.9800 .
C18 H54B 0.9800 .
C18 H54C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C55 H65A 0.9800 .
C55 H65B 0.9800 .
C55 H65C 0.9800 .
C69 C70 1.48(2) 8_575
C47 H68A 0.9800 .
C47 H68B 0.9800 .
C47 H68C 0.9800 .
C19 H69A 0.9800 .
C19 H69B 0.9800 .
C19 H69C 0.9800 .
C67 C67 1.40(4) 8_575
C67 C66 1.97(2) 8_575
C9 H72A 0.9800 .
C9 H72B 0.9800 .
C9 H72C 0.9800 .
C57A H74A 0.9800 .
C57A H74B 0.9800 .
C57A H74C 0.9800 .
C95 O38A 1.278(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.069 -0.250 0.551 924.1 81.0
2 0.431 0.250 1.051 924.2 78.3
3 0.569 -0.250 -0.051 923.9 82.9
4 0.931 0.250 0.449 924.1 79.7
