#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113586.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_4113586
loop_
_publ_author_name
'Monica Soler'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'John C. Huffman'
'Ernest R. Davidson'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
 Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex
 and Environmental Influences on the Magnetization Relaxation of
 (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3576
_journal_page_last               3588
_journal_paper_doi               10.1021/ja021066s
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C86 H76 Cl44 Mn12 O48 P2'
_chemical_formula_weight         4158.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 97.767(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.713(2)
_cell_length_b                   14.8714(8)
_cell_length_c                   27.042(2)
_cell_measurement_temperature    193(2)
_cell_volume                     7456.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1385
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65782
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00115(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         17067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0623
_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)+(0.0809P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                8409
_reflns_number_total             17067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021066s_3.cif
_cod_data_source_block           ms08
_cod_original_cell_volume        7456.2(7)
_cod_database_code               4113586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 -0.5000 1.95253(8) 0.2500 0.0219(3) Uani 1 2 d S . .
Mn2 Mn -0.37301(5) 1.87518(6) 0.18452(4) 0.0237(2) Uani 1 1 d . . .
Mn3 Mn -0.46560(5) 1.74069(6) 0.20658(3) 0.0196(2) Uani 1 1 d . . .
Mn4 Mn -0.28259(5) 1.66831(6) 0.21324(4) 0.0270(2) Uani 1 1 d . . .
Mn5 Mn -0.42989(5) 1.60008(6) 0.27709(3) 0.0194(2) Uani 1 1 d . . .
Mn6 Mn -0.33107(5) 1.46505(6) 0.26952(4) 0.0223(2) Uani 1 1 d . . .
Mn7 Mn -0.5000 1.38795(8) 0.2500 0.0198(3) Uani 1 2 d S . .
Cl1 Cl -0.19382(11) 1.94001(15) 0.34131(10) 0.0686(7) Uani 1 1 d . . .
Cl2 Cl -0.30731(14) 1.83675(16) 0.37775(8) 0.0699(7) Uani 1 1 d . . .
Cl3 Cl -0.43570(12) 2.14936(13) 0.09508(7) 0.0504(5) Uani 1 1 d . . .
Cl4 Cl -0.33424(10) 2.20178(12) 0.18132(7) 0.0407(5) Uani 1 1 d . . .
Cl5 Cl -0.50448(13) 1.71063(14) 0.01789(7) 0.0589(6) Uani 1 1 d . . .
Cl6 Cl -0.54621(13) 1.89925(14) 0.02398(7) 0.0608(6) Uani 1 1 d . . .
Cl7 Cl -0.10875(15) 1.80697(18) 0.10769(13) 0.0978(10) Uani 1 1 d . . .
Cl8 Cl -0.12738(17) 1.9592(2) 0.17152(16) 0.1231(13) Uani 1 1 d . . .
Cl9 Cl -0.06852(11) 1.41783(18) 0.29304(8) 0.0631(7) Uani 1 1 d . . .
Cl10 Cl -0.13887(13) 1.35254(17) 0.19819(10) 0.0798(8) Uani 1 1 d . . .
Cl11 Cl -0.32621(11) 1.37715(14) 0.08572(7) 0.0508(5) Uani 1 1 d . . .
Cl12 Cl -0.45343(12) 1.48957(15) 0.07680(8) 0.0585(6) Uani 1 1 d . . .
Cl13 Cl -0.26184(11) 1.15830(13) 0.31131(9) 0.0612(6) Uani 1 1 d . . .
Cl14 Cl -0.36809(14) 1.19551(19) 0.37667(9) 0.0786(8) Uani 1 1 d . . .
Cl15 Cl -0.30164(10) 1.64347(12) 0.44915(7) 0.0399(4) Uani 1 1 d . . .
Cl16 Cl -0.31793(12) 1.45040(13) 0.45954(7) 0.0554(6) Uani 1 1 d . . .
O1 O -0.3947(2) 1.9728(3) 0.29572(16) 0.0322(11) Uani 1 1 d . . .
O2 O -0.4745(2) 2.0530(3) 0.20817(16) 0.0293(10) Uani 1 1 d . . .
O3 O -0.4629(2) 1.8675(2) 0.20969(14) 0.0188(9) Uani 1 1 d . . .
O4 O -0.3109(2) 1.8981(3) 0.25933(17) 0.0319(11) Uani 1 1 d . . .
O5 O -0.4373(2) 1.8558(3) 0.10959(16) 0.0300(11) Uani 1 1 d . . .
O6 O -0.3791(2) 2.0048(3) 0.17205(17) 0.0301(11) Uani 1 1 d . . .
O7 O -0.2851(2) 1.8813(3) 0.15363(17) 0.0328(11) Uani 1 1 d . . .
O8 O -0.5057(2) 1.7447(3) 0.13638(15) 0.0248(10) Uani 1 1 d . . .
O9 O -0.4371(2) 1.7290(2) 0.27553(14) 0.0197(9) Uani 1 1 d . . .
O10 O -0.3732(2) 1.7513(3) 0.19279(15) 0.0241(10) Uani 1 1 d . . .
O11 O -0.2168(2) 1.7592(3) 0.1755(2) 0.0449(13) Uani 1 1 d . . .
O12 O -0.1939(2) 1.5729(3) 0.22241(18) 0.0361(12) Uani 1 1 d . . .
O13 O -0.2385(3) 1.7405(3) 0.28069(19) 0.0488(14) Uani 1 1 d . . .
H13A H -0.2638 1.7299 0.3017 0.073 Uiso 1 1 d R . .
H13B H -0.2501 1.7903 0.2806 0.073 Uiso 1 1 d R . .
O14 O -0.3169(2) 1.5976(3) 0.14320(17) 0.0370(12) Uani 1 1 d . . .
H14A H -0.3156 1.5514 0.1511 0.055 Uiso 1 1 d R . .
H14B H -0.3534 1.6176 0.1203 0.055 Uiso 1 1 d R . .
O15 O -0.4708(2) 1.6122(2) 0.20944(14) 0.0190(9) Uani 1 1 d . . .
O16 O -0.3986(2) 1.5964(3) 0.34865(15) 0.0243(10) Uani 1 1 d . . .
O17 O -0.3378(2) 1.5886(3) 0.26154(15) 0.0214(9) Uani 1 1 d . . .
O18 O -0.3527(2) 1.4400(3) 0.18658(16) 0.0284(10) Uani 1 1 d . . .
O19 O -0.2284(2) 1.4565(3) 0.26623(17) 0.0297(11) Uani 1 1 d . . .
O20 O -0.3153(2) 1.4855(3) 0.35302(16) 0.0283(10) Uani 1 1 d . . .
O21 O -0.4307(2) 1.4738(3) 0.27426(14) 0.0200(9) Uani 1 1 d . . .
O22 O -0.3236(2) 1.3359(3) 0.28681(16) 0.0276(10) Uani 1 1 d . . .
O23 O -0.4593(2) 1.3715(3) 0.17933(16) 0.0318(11) Uani 1 1 d . . .
O24 O -0.4382(2) 1.2872(3) 0.27651(16) 0.0249(10) Uani 1 1 d . . .
C1 C -0.3349(4) 1.9360(4) 0.2951(3) 0.0323(17) Uani 1 1 d . . .
C2 C -0.2871(4) 1.9383(5) 0.3458(3) 0.048(2) Uani 1 1 d . . .
H2A H -0.2999 1.9918 0.3652 0.057 Uiso 1 1 calc R . .
C3 C -0.4248(3) 2.0624(4) 0.1814(2) 0.0252(15) Uani 1 1 d . . .
C4 C -0.4200(4) 2.1559(4) 0.1602(2) 0.0284(15) Uani 1 1 d . . .
H4B H -0.4579 2.1946 0.1721 0.034 Uiso 1 1 calc R . .
C5 C -0.4882(4) 1.8012(4) 0.1045(2) 0.0274(15) Uani 1 1 d . . .
C6 C -0.5378(4) 1.7953(5) 0.0553(2) 0.0369(17) Uani 1 1 d . . .
H6A H -0.5867 1.7766 0.0625 0.044 Uiso 1 1 calc R . .
C7 C -0.2295(4) 1.8327(5) 0.1555(3) 0.0408(18) Uani 1 1 d . . .
C8 C -0.1693(5) 1.8809(5) 0.1275(4) 0.067(3) Uani 1 1 d . . .
H8A H -0.1938 1.9145 0.0979 0.080 Uiso 1 1 calc R . .
C9 C -0.1867(3) 1.4973(4) 0.2417(2) 0.0252(14) Uani 1 1 d . . .
C10 C -0.1176(3) 1.4461(5) 0.2349(3) 0.0328(16) Uani 1 1 d . . .
H10D H -0.0868 1.4865 0.2171 0.039 Uiso 1 1 calc R . .
C11 C -0.4061(3) 1.4021(4) 0.1628(2) 0.0236(14) Uani 1 1 d . . .
C12 C -0.4103(4) 1.3918(5) 0.1056(2) 0.0340(17) Uani 1 1 d . . .
H12A H -0.4408 1.3382 0.0950 0.041 Uiso 1 1 calc R . .
C13 C -0.3721(3) 1.2801(4) 0.2901(2) 0.0231(14) Uani 1 1 d . . .
C14 C -0.3515(4) 1.1873(5) 0.3140(3) 0.0398(19) Uani 1 1 d . . .
H14C H -0.3837 1.1402 0.2965 0.048 Uiso 1 1 calc R . .
C15 C -0.3539(3) 1.5396(4) 0.3708(2) 0.0264(15) Uani 1 1 d . . .
C16 C -0.3532(3) 1.5474(4) 0.4278(2) 0.0276(15) Uani 1 1 d . . .
H16A H -0.4039 1.5564 0.4348 0.033 Uiso 1 1 calc R . .
P1 P -0.07620(10) 1.33102(14) 0.02417(7) 0.0376(5) Uani 1 1 d . . .
C21 C -0.1365(4) 1.2451(5) 0.0413(3) 0.0424(19) Uani 1 1 d . . .
C22 C -0.1848(4) 1.2006(6) 0.0046(3) 0.057(2) Uani 1 1 d . . .
H22A H -0.1835 1.2115 -0.0299 0.068 Uiso 1 1 calc R . .
C23 C -0.2339(5) 1.1410(6) 0.0199(4) 0.070(3) Uani 1 1 d . . .
H23A H -0.2666 1.1101 -0.0042 0.084 Uiso 1 1 calc R . .
C24 C -0.2355(5) 1.1263(6) 0.0691(5) 0.072(3) Uani 1 1 d . . .
H24A H -0.2709 1.0868 0.0790 0.086 Uiso 1 1 calc R . .
C25 C -0.1875(5) 1.1669(7) 0.1051(4) 0.069(3) Uani 1 1 d . . .
H25A H -0.1875 1.1525 0.1393 0.083 Uiso 1 1 calc R . .
C26 C -0.1386(5) 1.2296(6) 0.0907(3) 0.063(3) Uani 1 1 d . . .
H26A H -0.1071 1.2612 0.1152 0.076 Uiso 1 1 calc R . .
C31 C -0.0945(4) 1.3512(5) -0.0413(3) 0.0400(18) Uani 1 1 d . . .
C32 C -0.1258(4) 1.4307(6) -0.0608(3) 0.048(2) Uani 1 1 d . . .
H32A H -0.1347 1.4780 -0.0388 0.058 Uiso 1 1 calc R . .
C33 C -0.1442(4) 1.4419(7) -0.1115(3) 0.059(3) Uani 1 1 d . . .
H33A H -0.1657 1.4965 -0.1243 0.070 Uiso 1 1 calc R . .
C34 C -0.1314(5) 1.3747(8) -0.1427(4) 0.074(3) Uani 1 1 d . . .
H34A H -0.1446 1.3825 -0.1776 0.089 Uiso 1 1 calc R . .
C35 C -0.0993(6) 1.2943(7) -0.1251(3) 0.078(3) Uani 1 1 d . . .
H35A H -0.0907 1.2481 -0.1479 0.093 Uiso 1 1 calc R . .
C36 C -0.0798(5) 1.2818(6) -0.0738(3) 0.060(2) Uani 1 1 d . . .
H36A H -0.0572 1.2277 -0.0612 0.072 Uiso 1 1 calc R . .
C41 C 0.0168(4) 1.3026(6) 0.0405(3) 0.044(2) Uani 1 1 d . . .
C42 C 0.0675(4) 1.3288(6) 0.0109(3) 0.052(2) Uani 1 1 d . . .
H42A H 0.0522 1.3579 -0.0199 0.063 Uiso 1 1 calc R . .
C43 C 0.1396(4) 1.3135(6) 0.0253(4) 0.063(3) Uani 1 1 d . . .
H43A H 0.1734 1.3306 0.0038 0.076 Uiso 1 1 calc R . .
C44 C 0.1629(5) 1.2752(9) 0.0687(4) 0.097(4) Uani 1 1 d . . .
H44A H 0.2127 1.2621 0.0776 0.117 Uiso 1 1 calc R . .
C45 C 0.1146(6) 1.2548(13) 0.1005(5) 0.177(9) Uani 1 1 d . . .
H45A H 0.1313 1.2363 0.1336 0.212 Uiso 1 1 calc R . .
C46 C 0.0406(5) 1.2612(11) 0.0845(4) 0.137(7) Uani 1 1 d . . .
H46A H 0.0071 1.2366 0.1042 0.165 Uiso 1 1 calc R . .
C51 C -0.0945(4) 1.4294(4) 0.0591(3) 0.0324(16) Uani 1 1 d . . .
C52 C -0.1661(4) 1.4568(5) 0.0563(3) 0.046(2) Uani 1 1 d . . .
H52A H -0.2031 1.4247 0.0362 0.055 Uiso 1 1 calc R . .
C53 C -0.1828(4) 1.5313(5) 0.0833(3) 0.048(2) Uani 1 1 d . . .
H53A H -0.2313 1.5513 0.0810 0.058 Uiso 1 1 calc R . .
C54 C -0.1297(5) 1.5762(6) 0.1133(3) 0.050(2) Uani 1 1 d . . .
H54A H -0.1414 1.6266 0.1322 0.060 Uiso 1 1 calc R . .
C55 C -0.0588(5) 1.5476(6) 0.1158(3) 0.053(2) Uani 1 1 d . . .
H55A H -0.0221 1.5784 0.1370 0.064 Uiso 1 1 calc R . .
C56 C -0.0409(4) 1.4761(6) 0.0886(3) 0.045(2) Uani 1 1 d . . .
H56A H 0.0081 1.4585 0.0899 0.054 Uiso 1 1 calc R . .
Cl20 Cl 0.0349(5) 0.8353(6) 0.2261(4) 0.164(4) Uani 0.50 1 d P . .
C21' C 0.0550(12) 0.7395(17) 0.2592(9) 0.103(8) Uani 0.50 1 d P . .
H21C H 0.1027 0.7182 0.2520 0.123 Uiso 0.50 1 calc PR . .
H21D H 0.0602 0.7550 0.2951 0.123 Uiso 0.50 1 calc PR . .
Cl22 Cl 0.0000 0.6577(4) 0.2500 0.1219(17) Uani 1 2 d S . .
C24' C 0.0000 1.180(2) 0.2500 0.194(11) Uiso 1 2 d S . .
Cl23 Cl -0.0742(9) 1.1205(11) 0.2755(6) 0.253(6) Uiso 0.50 1 d P A 1
Cl25 Cl -0.0131(7) 1.1279(8) 0.2978(4) 0.186(4) Uiso 0.50 1 d P A 2
Cl26 Cl -0.30389(15) 1.74291(18) 0.04418(11) 0.0882(9) Uani 1 1 d . . .
C27' C -0.3405(6) 1.8452(7) 0.0196(4) 0.092(4) Uani 1 1 d . . .
H27C H -0.3815 1.8325 -0.0067 0.111 Uiso 1 1 calc R . .
H27D H -0.3592 1.8798 0.0464 0.111 Uiso 1 1 calc R . .
Cl28 Cl -0.2767(2) 1.9098(2) -0.00573(12) 0.1084(11) Uani 1 1 d . . .
Cl29 Cl -0.0724(19) 0.999(2) -0.0330(15) 0.288(15) Uiso 0.25 1 d P . .
C30' C 0.044(2) 0.995(3) -0.0234(16) 0.071(11) Uiso 0.25 1 d P . .
C30" C 0.004(3) 1.037(4) -0.016(2) 0.114(18) Uiso 0.25 1 d P . .
Cl31 Cl -0.0263(13) 1.0089(16) -0.0663(9) 0.187(8) Uiso 0.25 1 d P . .
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'
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'
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 O3 94.5(2) . 2_455
O3 Mn1 O2 92.32(17) . .
O3 Mn1 O2 171.16(18) 2_455 .
O3 Mn1 O2 171.16(18) . 2_455
O3 Mn1 O2 92.32(17) 2_455 2_455
O2 Mn1 O2 81.4(3) . 2_455
O3 Mn1 O1 92.60(17) . .
O3 Mn1 O1 98.06(17) 2_455 .
O2 Mn1 O1 87.18(18) . .
O2 Mn1 O1 80.91(18) 2_455 .
O3 Mn1 O1 98.06(17) . 2_455
O3 Mn1 O1 92.60(17) 2_455 2_455
O2 Mn1 O1 80.91(17) . 2_455
O2 Mn1 O1 87.18(18) 2_455 2_455
O1 Mn1 O1 164.3(2) . 2_455
O10 Mn2 O3 83.14(16) . .
O10 Mn2 O7 96.55(18) . .
O3 Mn2 O7 175.55(19) . .
O10 Mn2 O6 175.70(19) . .
O3 Mn2 O6 94.98(17) . .
O7 Mn2 O6 85.02(18) . .
O10 Mn2 O4 93.00(18) . .
O3 Mn2 O4 93.58(17) . .
O7 Mn2 O4 90.88(19) . .
O6 Mn2 O4 90.98(18) . .
O10 Mn2 O5 88.36(17) . .
O3 Mn2 O5 85.56(17) . .
O7 Mn2 O5 89.99(18) . .
O6 Mn2 O5 87.63(17) . .
O4 Mn2 O5 178.29(17) . .
O10 Mn2 Mn3 40.87(12) . .
O3 Mn2 Mn3 42.98(11) . .
O7 Mn2 Mn3 135.87(13) . .
O6 Mn2 Mn3 136.55(13) . .
O4 Mn2 Mn3 100.42(12) . .
O5 Mn2 Mn3 79.96(12) . .
O10 Mn3 O9 93.53(18) . .
O10 Mn3 O3 84.38(17) . .
O9 Mn3 O3 92.62(17) . .
O10 Mn3 O15 98.60(17) . .
O9 Mn3 O15 82.93(16) . .
O3 Mn3 O15 174.77(17) . .
O10 Mn3 O8 92.79(18) . .
O9 Mn3 O8 173.01(17) . .
O3 Mn3 O8 90.98(17) . .
O15 Mn3 O8 93.17(17) . .
O10 Mn3 O9 177.48(18) . 2_455
O9 Mn3 O9 83.96(17) . 2_455
O3 Mn3 O9 95.61(16) . 2_455
O15 Mn3 O9 81.22(16) . 2_455
O8 Mn3 O9 89.73(17) . 2_455
O10 Mn3 Mn2 41.74(12) . .
O9 Mn3 Mn2 100.32(12) . .
O3 Mn3 Mn2 43.36(12) . .
O15 Mn3 Mn2 140.12(12) . .
O8 Mn3 Mn2 86.40(12) . .
O9 Mn3 Mn2 138.60(12) 2_455 .
O10 Mn3 Mn3 136.11(14) . 2_455
O9 Mn3 Mn3 43.50(12) . 2_455
O3 Mn3 Mn3 88.59(12) . 2_455
O15 Mn3 Mn3 86.29(12) . 2_455
O8 Mn3 Mn3 130.69(13) . 2_455
O9 Mn3 Mn3 41.40(12) 2_455 2_455
Mn2 Mn3 Mn3 123.27(4) . 2_455
O10 Mn3 Mn5 93.30(13) . .
O9 Mn3 Mn5 42.06(11) . .
O3 Mn3 Mn5 134.51(12) . .
O15 Mn3 Mn5 41.33(12) . .
O8 Mn3 Mn5 134.48(12) . .
O9 Mn3 Mn5 84.91(11) 2_455 .
Mn2 Mn3 Mn5 125.36(4) . .
Mn3 Mn3 Mn5 62.34(3) 2_455 .
O10 Mn3 Mn5 139.58(13) . 2_455
O9 Mn3 Mn5 83.70(12) . 2_455
O3 Mn3 Mn5 135.96(12) . 2_455
O15 Mn3 Mn5 40.99(12) . 2_455
O8 Mn3 Mn5 89.55(12) . 2_455
O9 Mn3 Mn5 40.34(11) 2_455 2_455
Mn2 Mn3 Mn5 175.84(4) . 2_455
Mn3 Mn3 Mn5 59.19(3) 2_455 2_455
Mn5 Mn3 Mn5 58.49(4) . 2_455
O10 Mn4 O17 92.67(15) . .
O10 Mn4 O12 170.66(18) . .
O17 Mn4 O12 89.61(16) . .
O10 Mn4 O11 89.97(17) . .
O17 Mn4 O11 170.34(19) . .
O12 Mn4 O11 89.27(17) . .
O10 Mn4 O13 97.52(17) . .
O17 Mn4 O13 85.46(18) . .
O12 Mn4 O13 91.68(18) . .
O11 Mn4 O13 85.0(2) . .
O10 Mn4 O14 85.57(17) . .
O17 Mn4 O14 98.82(16) . .
O12 Mn4 O14 85.13(18) . .
O11 Mn4 O14 90.64(19) . .
O13 Mn4 O14 174.63(19) . .
O17 Mn5 O21 84.28(17) . .
O17 Mn5 O15 93.26(17) . .
O21 Mn5 O15 93.21(17) . .
O17 Mn5 O9 98.79(17) . .
O21 Mn5 O9 174.64(17) . .
O15 Mn5 O9 82.27(16) . .
O17 Mn5 O16 93.44(17) . .
O21 Mn5 O16 90.67(17) . .
O15 Mn5 O16 172.57(17) . .
O9 Mn5 O16 93.51(17) . .
O17 Mn5 O15 177.54(17) . 2_455
O21 Mn5 O15 95.62(16) . 2_455
O15 Mn5 O15 84.30(17) . 2_455
O9 Mn5 O15 81.12(16) . 2_455
O16 Mn5 O15 89.02(16) . 2_455
O17 Mn5 Mn6 41.89(12) . .
O21 Mn5 Mn6 43.16(12) . .
O15 Mn5 Mn6 100.68(12) . .
O9 Mn5 Mn6 140.45(12) . .
O16 Mn5 Mn6 86.48(12) . .
O15 Mn5 Mn6 138.36(12) 2_455 .
O17 Mn5 Mn5 135.67(14) . 2_455
O21 Mn5 Mn5 88.70(12) . 2_455
O15 Mn5 Mn5 43.42(12) . 2_455
O9 Mn5 Mn5 86.04(11) . 2_455
O16 Mn5 Mn5 130.46(13) . 2_455
O15 Mn5 Mn5 41.89(11) 2_455 2_455
Mn6 Mn5 Mn5 123.13(3) . 2_455
O17 Mn5 Mn3 93.28(13) . .
O21 Mn5 Mn3 134.95(12) . .
O15 Mn5 Mn3 41.89(11) . .
O9 Mn5 Mn3 40.83(12) . .
O16 Mn5 Mn3 134.33(13) . .
O15 Mn5 Mn3 85.05(11) 2_455 .
Mn6 Mn5 Mn3 125.75(4) . .
Mn5 Mn5 Mn3 62.33(3) 2_455 .
O17 Mn5 Mn3 139.91(12) . 2_455
O21 Mn5 Mn3 135.72(12) . 2_455
O15 Mn5 Mn3 83.51(12) . 2_455
O9 Mn5 Mn3 41.13(12) . 2_455
O16 Mn5 Mn3 89.29(12) . 2_455
O15 Mn5 Mn3 40.11(11) 2_455 2_455
Mn6 Mn5 Mn3 175.57(4) . 2_455
Mn5 Mn5 Mn3 59.18(3) 2_455 2_455
Mn3 Mn5 Mn3 58.47(4) . 2_455
O17 Mn6 O21 83.51(17) . .
O17 Mn6 O19 96.44(18) . .
O21 Mn6 O19 178.73(18) . .
O17 Mn6 O22 173.04(19) . .
O21 Mn6 O22 95.16(17) . .
O19 Mn6 O22 84.73(17) . .
O17 Mn6 O18 92.76(16) . .
O21 Mn6 O18 91.89(16) . .
O19 Mn6 O18 89.38(17) . .
O22 Mn6 O18 94.12(17) . .
O17 Mn6 O20 88.88(17) . .
O21 Mn6 O20 85.38(16) . .
O19 Mn6 O20 93.35(17) . .
O22 Mn6 O20 84.20(17) . .
O18 Mn6 O20 176.64(16) . .
O17 Mn6 Mn5 41.41(12) . .
O21 Mn6 Mn5 42.85(12) . .
O19 Mn6 Mn5 136.88(13) . .
O22 Mn6 Mn5 135.80(13) . .
O18 Mn6 Mn5 99.35(11) . .
O20 Mn6 Mn5 79.96(11) . .
O21 Mn7 O21 94.1(2) . 2_455
O21 Mn7 O24 92.67(16) . .
O21 Mn7 O24 172.30(17) 2_455 .
O21 Mn7 O24 172.30(17) . 2_455
O21 Mn7 O24 92.67(16) 2_455 2_455
O24 Mn7 O24 80.8(2) . 2_455
O21 Mn7 O23 94.37(17) . .
O21 Mn7 O23 94.44(17) 2_455 .
O24 Mn7 O23 88.63(17) . .
O24 Mn7 O23 81.50(17) 2_455 .
O21 Mn7 O23 94.44(17) . 2_455
O21 Mn7 O23 94.37(17) 2_455 2_455
O24 Mn7 O23 81.50(17) . 2_455
O24 Mn7 O23 88.63(17) 2_455 2_455
O23 Mn7 O23 167.1(2) . 2_455
C1 O1 Mn1 132.0(4) . .
C3 O2 Mn1 131.9(4) . .
Mn1 O3 Mn3 133.9(2) . .
Mn1 O3 Mn2 125.9(2) . .
Mn3 O3 Mn2 93.66(17) . .
C1 O4 Mn2 125.0(4) . .
C5 O5 Mn2 119.7(4) . .
C3 O6 Mn2 131.4(4) . .
C7 O7 Mn2 134.1(5) . .
C5 O8 Mn3 125.4(4) . .
Mn3 O9 Mn5 97.11(17) . .
Mn3 O9 Mn3 95.10(17) . 2_455
Mn5 O9 Mn3 98.53(17) . 2_455
Mn3 O10 Mn2 97.38(18) . .
Mn3 O10 Mn4 130.2(2) . .
Mn2 O10 Mn4 126.7(2) . .
C7 O11 Mn4 132.2(5) . .
C9 O12 Mn4 132.8(4) . .
Mn5 O15 Mn3 96.77(17) . .
Mn5 O15 Mn5 94.69(17) . 2_455
Mn3 O15 Mn5 98.90(17) . 2_455
C15 O16 Mn5 125.0(4) . .
Mn5 O17 Mn6 96.69(18) . .
Mn5 O17 Mn4 129.5(2) . .
Mn6 O17 Mn4 126.3(2) . .
C11 O18 Mn6 127.7(4) . .
C9 O19 Mn6 133.4(4) . .
C15 O20 Mn6 118.5(4) . .
Mn7 O21 Mn5 134.1(2) . .
Mn7 O21 Mn6 124.8(2) . .
Mn5 O21 Mn6 93.99(17) . .
C13 O22 Mn6 129.6(4) . .
C11 O23 Mn7 132.6(4) . .
C13 O24 Mn7 133.0(4) . .
O1 C1 O4 128.6(6) . .
O1 C1 C2 113.2(6) . .
O4 C1 C2 118.2(6) . .
C1 C2 Cl1 113.7(6) . .
C1 C2 Cl2 105.9(5) . .
Cl1 C2 Cl2 108.6(4) . .
O2 C3 O6 127.8(6) . .
O2 C3 C4 114.0(6) . .
O6 C3 C4 118.2(6) . .
C3 C4 Cl3 108.8(4) . .
C3 C4 Cl4 109.3(5) . .
Cl3 C4 Cl4 111.7(4) . .
O5 C5 O8 128.0(6) . .
O5 C5 C6 120.2(6) . .
O8 C5 C6 111.8(6) . .
C5 C6 Cl6 112.1(5) . .
C5 C6 Cl5 108.6(5) . .
Cl6 C6 Cl5 111.2(4) . .
O11 C7 O7 129.5(7) . .
O11 C7 C8 119.8(7) . .
O7 C7 C8 110.7(6) . .
C7 C8 Cl7 113.3(6) . .
C7 C8 Cl8 104.5(6) . .
Cl7 C8 Cl8 112.4(5) . .
O12 C9 O19 128.6(6) . .
O12 C9 C10 116.5(6) . .
O19 C9 C10 114.9(6) . .
C9 C10 Cl10 109.6(4) . .
C9 C10 Cl9 111.0(5) . .
Cl10 C10 Cl9 111.9(4) . .
O23 C11 O18 127.5(6) . .
O23 C11 C12 113.1(6) . .
O18 C11 C12 119.4(6) . .
C11 C12 Cl11 113.3(5) . .
C11 C12 Cl12 108.2(4) . .
Cl11 C12 Cl12 109.9(4) . .
O22 C13 O24 129.0(6) . .
O22 C13 C14 118.8(6) . .
O24 C13 C14 112.2(5) . .
C13 C14 Cl13 112.9(5) . .
C13 C14 Cl14 105.8(5) . .
Cl13 C14 Cl14 110.5(4) . .
O20 C15 O16 129.4(6) . .
O20 C15 C16 121.0(6) . .
O16 C15 C16 109.5(6) . .
C15 C16 Cl16 112.2(5) . .
C15 C16 Cl15 108.4(4) . .
Cl16 C16 Cl15 110.4(3) . .
C31 P1 C41 109.5(3) . .
C31 P1 C51 111.1(3) . .
C41 P1 C51 108.1(4) . .
C31 P1 C21 109.4(4) . .
C41 P1 C21 113.0(4) . .
C51 P1 C21 105.8(3) . .
C26 C21 C22 120.6(8) . .
C26 C21 P1 118.3(6) . .
C22 C21 P1 120.9(6) . .
C23 C22 C21 118.6(8) . .
C24 C23 C22 120.2(9) . .
C23 C24 C25 121.8(9) . .
C24 C25 C26 119.1(9) . .
C21 C26 C25 119.6(9) . .
C32 C31 C36 119.7(8) . .
C32 C31 P1 122.2(6) . .
C36 C31 P1 118.0(6) . .
C33 C32 C31 121.0(9) . .
C34 C33 C32 119.4(9) . .
C33 C34 C35 121.8(9) . .
C34 C35 C36 119.7(10) . .
C35 C36 C31 118.4(9) . .
C46 C41 C42 117.8(7) . .
C46 C41 P1 121.0(6) . .
C42 C41 P1 120.9(6) . .
C43 C42 C41 121.1(8) . .
C44 C43 C42 121.1(9) . .
C43 C44 C45 119.1(9) . .
C44 C45 C46 120.2(11) . .
C41 C46 C45 119.7(10) . .
C56 C51 C52 120.1(7) . .
C56 C51 P1 122.5(6) . .
C52 C51 P1 117.3(5) . .
C53 C52 C51 119.3(7) . .
C54 C53 C52 120.3(8) . .
C53 C54 C55 119.5(8) . .
C56 C55 C54 121.2(8) . .
C55 C56 C51 119.5(8) . .
C21' Cl20 Cl20 76.9(10) . 2
Cl22 C21' Cl20 117.8(13) . .
C21' Cl22 C21' 80.3(16) . 2
Cl25 C24' Cl25 121(2) 2 .
Cl25 C24' Cl23 40.9(7) 2 2
Cl25 C24' Cl23 106.6(15) . 2
Cl25 C24' Cl23 106.6(15) 2 .
Cl25 C24' Cl23 40.9(7) . .
Cl23 C24' Cl23 123(2) 2 .
Cl28 C27' Cl26 111.8(6) . .
Cl31 Cl29 C30' 120(3) . 3_575
Cl31 Cl29 C30" 60(3) . .
C30' Cl29 C30" 61(3) 3_575 .
Cl31 Cl29 C30" 94(3) . 3_575
C30' Cl29 C30" 34(2) 3_575 3_575
C30" Cl29 C30" 49(4) . 3_575
Cl31 Cl29 C30' 49.6(19) . .
C30' Cl29 C30' 71(3) 3_575 .
C30" Cl29 C30' 25(2) . .
C30" Cl29 C30' 45(2) 3_575 .
C30" C30' Cl29 86(5) . 3_575
C30" C30' C30" 62(5) . 3_575
Cl29 C30' C30" 60(3) 3_575 3_575
C30" C30' Cl31 61(4) . .
Cl29 C30' Cl31 145(3) 3_575 .
C30" C30' Cl31 92(3) 3_575 .
C30" C30' Cl29 41(4) . .
Cl29 C30' Cl29 109(3) 3_575 .
C30" C30' Cl29 54(3) 3_575 .
Cl31 C30' Cl29 38.1(15) . .
C30' C30" C30" 78(6) . 3_575
C30' C30" Cl31 81(5) . .
C30" C30" Cl31 107(6) 3_575 .
C30' C30" Cl29 114(6) . .
C30" C30" Cl29 74(5) 3_575 .
Cl31 C30" Cl29 53(3) . .
C30' C30" C30' 118(5) . 3_575
C30" C30" C30' 40(3) 3_575 3_575
Cl31 C30" C30' 111(4) . 3_575
Cl29 C30" C30' 60(3) . 3_575
C30' C30" Cl29 60(4) . 3_575
C30" C30" Cl29 57(4) 3_575 3_575
Cl31 C30" Cl29 139(4) . 3_575
Cl29 C30" Cl29 131(4) . 3_575
C30' C30" Cl29 80(3) 3_575 3_575
Cl29 Cl31 C30" 67(3) . .
Cl29 Cl31 C30' 92(3) . .
C30" Cl31 C30' 37(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 1.864(4) .
Mn1 O3 1.864(4) 2_455
Mn1 O2 1.971(4) .
Mn1 O2 1.971(4) 2_455
Mn1 O1 2.201(4) .
Mn1 O1 2.201(4) 2_455
Mn2 O10 1.855(4) .
Mn2 O3 1.901(4) .
Mn2 O7 1.946(4) .
Mn2 O6 1.957(4) .
Mn2 O4 2.219(5) .
Mn2 O5 2.231(4) .
Mn2 Mn3 2.7636(13) .
Mn3 O10 1.824(4) .
Mn3 O9 1.877(4) .
Mn3 O3 1.888(4) .
Mn3 O15 1.915(4) .
Mn3 O8 1.945(4) .
Mn3 O9 1.953(4) 2_455
Mn3 Mn3 2.8264(18) 2_455
Mn3 Mn5 2.8479(12) .
Mn3 Mn5 2.9369(12) 2_455
Mn4 O10 2.111(4) .
Mn4 O17 2.131(4) .
Mn4 O12 2.172(4) .
Mn4 O11 2.173(5) .
Mn4 O13 2.180(5) .
Mn4 O14 2.186(5) .
Mn5 O17 1.836(4) .
Mn5 O21 1.879(4) .
Mn5 O15 1.894(4) .
Mn5 O9 1.923(4) .
Mn5 O16 1.945(4) .
Mn5 O15 1.950(4) 2_455
Mn5 Mn6 2.7562(13) .
Mn5 Mn5 2.8272(17) 2_455
Mn5 Mn3 2.9369(12) 2_455
Mn6 O17 1.853(4) .
Mn6 O21 1.890(4) .
Mn6 O19 1.939(4) .
Mn6 O22 1.978(4) .
Mn6 O18 2.255(4) .
Mn6 O20 2.258(4) .
Mn7 O21 1.875(4) .
Mn7 O21 1.875(4) 2_455
Mn7 O24 1.968(4) .
Mn7 O24 1.968(4) 2_455
Mn7 O23 2.165(4) .
Mn7 O23 2.165(4) 2_455
Cl1 C2 1.765(8) .
Cl2 C2 1.806(8) .
Cl3 C4 1.748(7) .
Cl4 C4 1.766(7) .
Cl5 C6 1.781(7) .
Cl6 C6 1.760(7) .
Cl7 C8 1.714(8) .
Cl8 C8 1.772(10) .
Cl9 C10 1.761(7) .
Cl10 C10 1.725(7) .
Cl11 C12 1.744(7) .
Cl12 C12 1.790(7) .
Cl13 C14 1.744(7) .
Cl14 C14 1.769(8) .
Cl15 C16 1.776(7) .
Cl16 C16 1.762(6) .
O1 C1 1.247(8) .
O2 C3 1.260(7) .
O4 C1 1.253(8) .
O5 C5 1.245(8) .
O6 C3 1.260(7) .
O7 C7 1.261(8) .
O8 C5 1.277(7) .
O9 Mn3 1.953(4) 2_455
O11 C7 1.229(8) .
O12 C9 1.239(7) .
O15 Mn5 1.950(4) 2_455
O16 C15 1.278(7) .
O18 C11 1.248(7) .
O19 C9 1.248(7) .
O20 C15 1.223(7) .
O22 C13 1.241(7) .
O23 C11 1.232(7) .
O24 C13 1.247(7) .
C1 C2 1.534(10) .
C3 C4 1.511(8) .
C5 C6 1.518(9) .
C7 C8 1.609(11) .
C9 C10 1.533(9) .
C11 C12 1.545(9) .
C13 C14 1.550(9) .
C15 C16 1.544(9) .
P1 C31 1.784(8) .
P1 C41 1.788(7) .
P1 C51 1.799(7) .
P1 C21 1.806(8) .
C21 C26 1.360(11) .
C21 C22 1.414(11) .
C22 C23 1.380(11) .
C23 C24 1.351(13) .
C24 C25 1.373(13) .
C25 C26 1.399(12) .
C31 C32 1.391(10) .
C31 C36 1.407(11) .
C32 C33 1.377(11) .
C33 C34 1.351(13) .
C34 C35 1.393(14) .
C35 C36 1.399(12) .
C41 C46 1.360(11) .
C41 C42 1.375(10) .
C42 C43 1.372(11) .
C43 C44 1.323(12) .
C44 C45 1.363(13) .
C45 C46 1.396(14) .
C51 C56 1.382(10) .
C51 C52 1.393(9) .
C52 C53 1.386(10) .
C53 C54 1.368(11) .
C54 C55 1.385(11) .
C55 C56 1.361(11) .
Cl20 C21' 1.70(2) .
Cl20 Cl20 1.958(19) 2
C21' Cl22 1.59(2) .
Cl22 C21' 1.59(2) 2
C24' Cl25 1.552(17) 2
C24' Cl25 1.552(17) .
C24' Cl23 1.85(2) 2
C24' Cl23 1.85(2) .
Cl26 C27' 1.762(11) .
C27' Cl28 1.743(10) .
Cl29 Cl31 1.34(3) .
Cl29 C30' 1.55(5) 3_575
Cl29 C30" 1.55(6) .
Cl29 C30" 1.79(7) 3_575
Cl29 C30' 2.16(5) .
C30' C30" 1.01(6) .
C30' Cl29 1.55(5) 3_575
C30' C30" 1.56(6) 3_575
C30' Cl31 1.65(5) .
C30" C30" 1.41(10) 3_575
C30" Cl31 1.46(6) .
C30" C30' 1.56(6) 3_575
C30" Cl29 1.79(7) 3_575
