#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113585.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_4113585
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            'C84 H74 Cl40 Mn12 O49 P2'
_chemical_formula_weight         4006.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 output'
_cell_angle_alpha                108.768(12)
_cell_angle_beta                 93.808(11)
_cell_angle_gamma                97.151(12)
_cell_formula_units_Z            2
_cell_length_a                   15.373(8)
_cell_length_b                   22.127(11)
_cell_length_c                   22.273(12)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.22
_cell_volume                     7072(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  5724
_diffrn_reflns_number            3
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  614
_diffrn_standards_number         1017
_exptl_absorpt_coefficient_mu    1.8877
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.718830
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .45
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.3134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         5724
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.2504
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                5724
_reflns_number_total             26153
_reflns_threshold_expression     'Fo²> 2.00σ(Fo²)'
_cod_data_source_file            ja021066s_2.cif
_cod_data_source_block           MSC00124
_cod_database_code               4113585
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_disorder_group
Mn1 MN 0.9445(2) 0.41607(13) 0.72289(15) 0.0272(13) Uani 1 0
Mn2 MN 0.8061(2) 0.34410(14) 0.75414(15) 0.0233(13) Uani 1 0
Mn3 MN 0.6703(2) 0.26783(15) 0.79651(16) 0.0278(14) Uani 1 0
Mn4 MN 0.5424(2) 0.20293(15) 0.84335(16) 0.0317(15) Uani 1 0
Mn5 MN 0.5204(2) 0.34841(15) 0.64454(15) 0.0312(14) Uani 1 0
Mn6 MN 0.6468(2) 0.28150(14) 0.67478(15) 0.0270(13) Uani 1 0
Mn7 MN 0.7815(2) 0.20840(14) 0.70527(15) 0.0261(13) Uani 1 0
Mn8 MN 0.9038(2) 0.13263(14) 0.72359(15) 0.0290(14) Uani 1 0
Mn9 MN 0.7391(2) 0.42510(16) 0.64877(18) 0.0403(16) Uani 1 0
Mn10 MN 0.9993(2) 0.27940(13) 0.73432(15) 0.0293(13) Uani 1 0
Mn11 MN 0.7303(3) 0.12370(17) 0.81311(18) 0.0437(17) Uani 1 0
Mn12 MN 0.4556(2) 0.27371(15) 0.74649(16) 0.0312(14) Uani 1 0
O13 O 0.7943(10) 0.2724(6) 0.7866(6) 0.027(6) Uani 1 0
O14 O 0.6836(9) 0.3379(6) 0.7586(6) 0.029(6) Uani 1 0
O15 O 0.6607(10) 0.2143(6) 0.7112(6) 0.031(6) Uani 1 0
O16 O 0.7731(9) 0.2812(6) 0.6737(6) 0.027(6) Uani 1 0
O17 O 0.8230(10) 0.4076(6) 0.7167(7) 0.035(7) Uani 1 0
O18 O 0.9278(9) 0.3441(6) 0.7496(6) 0.027(6) Uani 1 0
O19 O 0.6579(10) 0.2004(6) 0.8262(6) 0.027(6) Uani 1 0
O20 O 0.5502(10) 0.2654(6) 0.7994(6) 0.034(6) Uani 1 0
O21 O 0.6407(10) 0.3493(6) 0.6467(6) 0.031(6) Uani 1 0
O22 O 0.5279(10) 0.2860(6) 0.6844(7) 0.028(3) Uiso 1 0
O23 O 0.9049(9) 0.2111(6) 0.7071(6) 0.027(3) Uiso 1 0
O24 O 0.7889(10) 0.1416(6) 0.7358(7) 0.029(3) Uiso 1 0
O25 O 0.7896(13) 0.3575(8) 0.5662(7) 0.053(10) Uani 1 0
O26 O 0.6917(12) 0.5029(7) 0.7231(7) 0.053(8) Uani 1 0
O27 O 0.6278(12) 0.0518(7) 0.7450(9) 0.079(9) Uani 1 0
O28 O 0.8324(19) 0.1873(12) 0.8889(11) 0.106(7) Uiso 1 0
O29 O 0.9652(10) 0.4913(6) 0.6993(7) 0.039(7) Uani 1 0
C30 C 0.9234(17) 0.5158(11) 0.6651(14) 0.041(11) Uani 1 0
O31 O 0.8444(15) 0.4965(9) 0.6396(9) 0.077(5) Uiso 1 0
C32 C 0.977(2) 0.5679(11) 0.6480(14) 0.052(13) Uani 1 0
Cl33 CL 0.9545(6) 0.5592(4) 0.5667(4) 0.096(4) Uani 1 0
Cl34 CL 0.9456(6) 0.6422(3) 0.6958(4) 0.102(5) Uani 1 0
O35 O 0.6510(12) 0.4444(7) 0.5795(8) 0.060(8) Uani 1 0
C36 C 0.5735(17) 0.4208(10) 0.5618(12) 0.029(5) Uiso 1 0
O37 O 0.5155(13) 0.4019(8) 0.5888(8) 0.048(9) Uani 1 0
C38 C 0.5440(19) 0.4115(11) 0.4891(13) 0.049(12) Uani 1 0
Cl39 CL 0.5921(6) 0.4740(4) 0.4655(4) 0.079(4) Uani 1 0
Cl40 CL 0.5803(5) 0.3379(3) 0.4467(3) 0.075(4) Uani 1 0
O41 O 0.3922(11) 0.3437(7) 0.6395(8) 0.037(3) Uiso 1 0
C42 C 0.3369(16) 0.3107(11) 0.6582(12) 0.035(5) Uiso 1 0
O43 O 0.3458(11) 0.2767(7) 0.6944(7) 0.041(3) Uiso 1 0
C44 C 0.2336(15) 0.3035(10) 0.6403(10) 0.044(10) Uani 1 0
Cl45 CL 0.2196(5) 0.2446(4) 0.5603(4) 0.088(4) Uani 1 0
Cl46 CL 0.2134(5) 0.3781(3) 0.6297(3) 0.072(4) Uani 1 0
O47 O 0.3746(12) 0.2739(7) 0.8107(9) 0.045(8) Uani 1 0
C48 C 0.374(2) 0.2533(13) 0.8584(12) 0.045(13) Uani 1 0
O49 O 0.4230(12) 0.2170(8) 0.8735(8) 0.058(9) Uani 1 0
C50 C 0.325(7) 0.296(4) 0.899(5) 0.10(3) Uiso 0.5 0
Cl51 CL 0.3613(13) 0.3526(8) 0.9592(9) 0.077(4) Uiso 0.5 0
CL52 CL 0.238(3) 0.228(2) 0.913(2) 0.105(11) Uiso 0.25 0
O53 O 0.5368(11) 0.1429(7) 0.8903(7) 0.044(8) Uani 1 0
C54 C 0.583(2) 0.1024(13) 0.8990(15) 0.050(14) Uani 1 0
O55 O 0.6601(16) 0.0979(11) 0.8853(11) 0.095(13) Uani 1 0
C56 C 0.539(2) 0.0586(11) 0.9284(17) 0.067(15) Uani 1 0
Cl57 CL 0.4468(7) 0.0098(4) 0.8762(5) 0.129(5) Uani 1 0
Cl58 CL 0.6072(8) 0.0114(4) 0.9513(5) 0.132(6) Uani 1 0
O59 O 0.8108(13) 0.0474(9) 0.8081(8) 0.067(11) Uani 1 0
C60 C 0.8685(19) 0.0295(11) 0.7705(14) 0.035(12) Uani 1 0
O61 O 0.9001(14) 0.0493(9) 0.7309(9) 0.048(9) Uani 1 0
C62 C 0.905(2) -0.0329(15) 0.7804(15) 0.075(8) Uiso 1 0
Cl63 CL 0.8510(6) -0.0686(3) 0.8273(4) 0.076(4) Uani 1 0
Cl64 CL 1.0169(6) -0.0001(4) 0.8195(4) 0.100(5) Uani 1 0
O65 O 1.0264(13) 0.1225(8) 0.7054(9) 0.055(10) Uani 1 0
C66 C 1.0904(16) 0.1658(10) 0.7128(13) 0.040(11) Uani 1 0
O67 O 1.0892(11) 0.2235(6) 0.7271(7) 0.053(8) Uani 1 0
C68 C 1.1809(15) 0.1472(10) 0.7062(10) 0.039(11) Uani 1 0
Cl69 CL 1.1876(11) 0.1063(7) 0.6234(7) 0.084(4) Uiso 0.65 0
Cl70 CL 1.2056(12) 0.0970(8) 0.7493(7) 0.106(5) Uiso 0.65 0
O71 O 1.1024(10) 0.3473(6) 0.7742(7) 0.029(3) Uiso 1 0
C72 C 1.1163(16) 0.4058(12) 0.7776(12) 0.064(13) Uani 1 0
O73 O 1.0738(10) 0.4344(6) 0.7497(7) 0.044(7) Uani 1 0
C74 C 1.1965(16) 0.4468(11) 0.8260(11) 0.042(11) Uani 1 0
Cl75 CL 1.2923(5) 0.4141(3) 0.8096(3) 0.068(3) Uani 1 0
Cl76 CL 1.1740(6) 0.4525(4) 0.9022(4) 0.105(5) Uani 1 0
O77 O 0.9549(11) 0.3563(7) 0.6231(7) 0.043(7) Uani 1 0
C78 C 0.9905(15) 0.3082(11) 0.6065(11) 0.037(10) Uani 1 0
O79 O 1.0234(11) 0.2798(7) 0.6426(7) 0.045(8) Uani 1 0
C80 C 0.989(2) 0.2712(16) 0.5358(12) 0.063(17) Uani 1 0
Cl81 CL 0.8833(7) 0.2207(4) 0.5103(4) 0.110(5) Uani 1 0
Cl82 CL 1.0024(7) 0.3196(5) 0.4914(4) 0.090(5) Uani 1 0
O83 O 0.9404(11) 0.4772(7) 0.8244(8) 0.042(7) Uani 1 0
C84 C 0.8905(17) 0.4596(11) 0.8551(13) 0.030(5) Uiso 1 0
O85 O 0.8318(10) 0.4086(6) 0.8409(7) 0.034(3) Uiso 1 0
C86 C 0.8803(17) 0.4944(11) 0.9311(11) 0.068(14) Uani 1 0
Cl87 CL 0.9822(5) 0.5545(3) 0.9580(3) 0.075(3) Uani 1 0
Cl88 CL 0.7932(6) 0.5366(4) 0.9334(4) 0.091(5) Uani 1 0
O89 O 0.6929(11) 0.3309(8) 0.8840(7) 0.030(7) Uani 1 0
C90 C 0.651(3) 0.3281(16) 0.9322(16) 0.051(15) Uani 1 0
O91 O 0.5948(12) 0.2866(7) 0.9328(8) 0.041(8) Uani 1 0
C92 C 0.6886(17) 0.3879(12) 0.9921(10) 0.046(11) Uani 1 0
Cl93 CL 0.6147(6) 0.4027(4) 1.0454(3) 0.079(5) Uani 1 0
Cl94 CL 0.7859(6) 0.3664(4) 1.0246(4) 0.091(4) Uani 1 0
O95 O 0.5056(10) 0.2651(6) 0.5542(6) 0.033(6) Uani 1 0
C96 C 0.5549(15) 0.2234(10) 0.5500(10) 0.039(10) Uani 1 0
O97 O 0.6165(11) 0.2196(6) 0.5881(7) 0.047(8) Uani 1 0
C98 C 0.5465(19) 0.1643(13) 0.4840(13) 0.054(6) Uiso 1 0
Cl99 CL 0.6333(7) 0.1820(5) 0.4450(4) 0.101(6) Uani 1 0
Cl100 CL 0.4462(6) 0.1522(4) 0.4406(4) 0.105(5) Uani 1 0
O101 O 0.7598(10) 0.1487(7) 0.6179(7) 0.041(7) Uani 1 0
C102 C 0.798(2) 0.0983(11) 0.5965(12) 0.062(14) Uani 1 0
O103 O 0.8547(12) 0.0803(7) 0.6248(7) 0.046(9) Uani 1 0
C104 C 0.774(3) 0.0615(12) 0.501(3) 0.29(4) Uani 1 0
Cl105 CL 0.7082(15) -0.0214(7) 0.5340(11) 0.103(10) Uani 0.5 0
CL106 CL 0.683(2) -0.0035(14) 0.5289(16) 0.123(11) Uiso 0.5 0
O107 O 0.5460(12) 0.4325(8) 0.7343(8) 0.038(8) Uani 1 0
C108 C 0.5251(17) 0.4209(11) 0.7831(15) 0.041(11) Uani 1 0
O109 O 0.4717(12) 0.3758(7) 0.7925(8) 0.039(3) Uiso 1 0
C110 C 0.584(2) 0.4645(12) 0.8498(12) 0.064(14) Uani 1 0
Cl111 CL 0.5840(6) 0.5474(3) 0.8525(3) 0.081(4) Uani 1 0
Cl112 CL 0.5419(7) 0.4567(4) 0.9173(4) 0.084(5) Uani 1 0
O113 O 0.4155(10) 0.1737(6) 0.7005(7) 0.039(7) Uani 1 0
C114 C 0.4420(16) 0.1251(11) 0.7078(12) 0.047(11) Uani 1 0
O115 O 0.4885(11) 0.1218(7) 0.7554(7) 0.048(8) Uani 1 0
C116 C 0.4186(19) 0.0645(11) 0.6475(11) 0.043(12) Uani 1 0
Cl117 CL 0.4012(6) -0.0058(3) 0.6683(4) 0.098(5) Uani 1 0
Cl118 CL 0.5091(7) 0.0604(5) 0.6033(4) 0.102(6) Uani 1 0
O119 O 0.9537(13) 0.1809(8) 0.8228(8) 0.058(9) Uani 1 0
C120 C 0.914(3) 0.2061(18) 0.861(2) 0.019(8) Uiso 0.5 0
O121 O 0.005(4) 0.268(2) 0.841(2) 0.206(13) Uiso 1 0
C122 C 0.885(7) 0.254(4) 0.935(3) 0.30(3) Uiso 1 0
CL123 CL 1.0296(18) 0.2164(12) 0.9596(11) 0.134(6) Uiso 0.5 0
CL124 CL 1.0169(14) 0.2644(9) 0.9768(8) 0.097(5) Uiso 0.5 0
P125 P 0.3920(5) 0.3002(3) 0.2710(3) 0.041(3) Uani 1 0
C126 C 0.3500(15) 0.3246(9) 0.3479(10) 0.035(10) Uani 1 0
C127 C 0.301(2) 0.3772(13) 0.3633(12) 0.059(15) Uani 1 0
C128 C 0.2695(17) 0.3946(13) 0.4239(14) 0.069(14) Uani 1 0
C129 C 0.290(2) 0.3645(15) 0.4634(15) 0.081(9) Uiso 1 0
C130 C 0.337(2) 0.3154(13) 0.4508(13) 0.061(6) Uiso 1 0
C131 C 0.3646(17) 0.2948(11) 0.3936(12) 0.047(5) Uiso 1 0
C132 C 0.300(2) 0.2875(13) 0.2088(14) 0.043(13) Uani 1 0
C133 C 0.222(2) 0.2665(15) 0.2176(14) 0.058(15) Uani 1 0
C134 C 0.144(3) 0.2522(17) 0.1737(17) 0.10(2) Uani 1 0
C135 C 0.162(3) 0.268(2) 0.1190(16) 0.08(2) Uani 1 0
C136 C 0.244(3) 0.2945(19) 0.1120(19) 0.097(11) Uiso 1 0
C137 C 0.315(2) 0.3062(12) 0.1578(13) 0.059(13) Uani 1 0
C138 C 0.481(2) 0.3583(12) 0.2666(13) 0.049(14) Uani 1 0
C139 C 0.493(2) 0.4192(14) 0.3070(16) 0.054(14) Uani 1 0
C140 C 0.557(2) 0.4614(16) 0.3022(16) 0.055(16) Uani 1 0
C141 C 0.611(3) 0.445(2) 0.251(2) 0.13(3) Uani 1 0
C142 C 0.597(3) 0.383(2) 0.2119(18) 0.12(3) Uani 1 0
C143 C 0.532(2) 0.3391(12) 0.2168(15) 0.043(6) Uiso 1 0
C144 C 0.4283(15) 0.2231(10) 0.2618(11) 0.040(11) Uani 1 0
C145 C 0.368(2) 0.1639(13) 0.2351(14) 0.082(17) Uani 1 0
C146 C 0.394(3) 0.1045(16) 0.2360(19) 0.15(3) Uani 1 0
C147 C 0.485(4) 0.108(2) 0.2641(17) 0.11(3) Uani 1 0
C148 C 0.533(3) 0.1623(18) 0.2890(17) 0.12(3) Uani 1 0
C149 C 0.511(2) 0.2215(15) 0.2883(13) 0.10(2) Uani 1 0
P150 P 0.7825(4) 0.1930(3) 1.1407(3) 0.042(3) Uani 1 0
C151 C 0.7829(17) 0.1654(11) 1.2088(13) 0.055(12) Uani 1 0
C152 C 0.760(3) 0.0992(16) 1.2044(16) 0.075(8) Uiso 1 0
C153 C 0.758(2) 0.0763(14) 1.2524(15) 0.068(15) Uani 1 0
C154 C 0.788(3) 0.1214(19) 1.311(2) 0.101(10) Uiso 1 0
C155 C 0.816(2) 0.1857(16) 1.3176(15) 0.090(17) Uani 1 0
C156 C 0.814(3) 0.2064(14) 1.2719(14) 0.08(2) Uani 1 0
C157 C 0.8403(18) 0.2740(11) 1.1594(12) 0.042(5) Uiso 1 0
C158 C 0.805(2) 0.3243(13) 1.2026(13) 0.068(16) Uani 1 0
C159 C 0.844(2) 0.3845(15) 1.2166(15) 0.058(7) Uiso 1 0
C160 C 0.9092(19) 0.3989(11) 1.1836(14) 0.064(13) Uani 1 0
C161 C 0.9486(19) 0.3501(13) 1.1405(15) 0.078(14) Uani 1 0
C162 C 0.910(2) 0.2881(13) 1.1298(14) 0.052(6) Uiso 1 0
C163 C 0.8439(17) 0.1439(10) 1.0780(10) 0.042(11) Uani 1 0
C164 C 0.915(2) 0.1224(12) 1.1021(11) 0.064(16) Uani 1 0
C165 C 0.957(2) 0.0860(15) 1.0565(14) 0.067(17) Uani 1 0
C166 C 0.928(3) 0.0664(19) 0.9896(13) 0.10(3) Uani 1 0
C167 C 0.8548(19) 0.0868(12) 0.9706(12) 0.059(6) Uiso 1 0
C168 C 0.808(2) 0.1219(12) 1.0155(11) 0.054(13) Uani 1 0
C169 C 0.6676(17) 0.1909(10) 1.1105(14) 0.044(12) Uani 1 0
C170 C 0.656(2) 0.2288(13) 1.0679(14) 0.075(16) Uani 1 0
C171 C 0.568(3) 0.2276(14) 1.0481(15) 0.062(18) Uani 1 0
C172 C 0.5014(18) 0.1956(11) 1.0620(15) 0.042(12) Uani 1 0
C173 C 0.5136(18) 0.1576(12) 1.1010(12) 0.050(12) Uani 1 0
C174 C 0.599(2) 0.1578(11) 1.1250(13) 0.048(14) Uani 1 0
CL175 CL 1.1792(8) 0.5098(5) 0.5850(5) 0.125(3) Uiso 1 0
C176 C 0.806(2) 0.4217(15) 0.4451(15) 0.088(8) Uiso 1 0
CL177 CL 0.7960(8) 0.3519(5) 1.3851(5) 0.129(3) Uiso 1 0
CL178 CL 1.0360(8) -0.0641(5) 0.6348(5) 0.126(3) Uiso 1 0
C179 C 0.972(2) -0.0327(14) 0.5885(14) 0.079(8) Uiso 1 0
CL180 CL 0.9412(10) -0.0849(6) 0.5153(6) 0.148(3) Uiso 1 0
CL181 CL 1.2047(13) 0.1534(8) 0.3681(7) 0.200(5) Uiso 1 0
C182 C 1.123(3) 0.2124(19) 0.3686(18) 0.122(11) Uiso 1 0
CL183 CL 1.0556(13) 0.1971(8) 0.3088(7) 0.205(5) Uiso 1 0
CL184 CL 0.2158(19) 0.0590(12) 0.9362(11) 0.284(8) Uiso 0.9 0
CL185 CL 0.2549(14) 0.1183(9) 0.0484(8) 0.203(6) Uiso 0.9 0
O167 O 0.830(3) 0.5723(19) 0.8045(18) 0.085(10) Uiso 0.5 0
CL187 CL 0.2769(19) 0.2190(11) 0.9451(11) 0.127(7) Uiso 0.5 0
CL188 CL 0.3742(19) 0.3303(11) 0.9769(11) 0.124(7) Uiso 0.5 0
CL189 CL 1.2111(11) 0.1255(8) 0.7759(8) 0.037(4) Uiso 0.35 0
CL190 CL 1.1803(16) 0.0767(10) 0.6411(11) 0.061(5) Uiso 0.35 0
CL191 CL 0.7254(15) 0.0766(9) 0.4812(9) 0.098(5) Uiso 0.5 0
Cl192 CL 0.8269(16) 0.0513(11) 0.4758(10) 0.102(6) Uiso 0.5 0
C193 C 0.304(5) 0.268(3) 0.907(4) 0.051(15) Uiso 0.5 0
Cl194 CL 0.219(4) 0.272(3) 0.880(2) 0.149(14) Uiso 0.25 0
CL195 CL 1.0149(14) 0.3169(8) 0.8933(9) 0.086(4) Uiso 0.5 0
H16 H 0.2828 0.3978 0.3301 0.0633 Uiso 1 0
H17 H 0.2362 0.4366 0.4355 0.0633 Uiso 1 0
H18 H 0.2644 0.3829 0.5068 0.0633 Uiso 1 0
H19 H 0.3498 0.2968 0.4831 0.0633 Uiso 1 0
H20 H 0.3979 0.2564 0.3795 0.0633 Uiso 1 0
H21 H 0.2043 0.2547 0.2573 0.0633 Uiso 1 0
H22 H 0.0835 0.2344 0.1755 0.0633 Uiso 1 0
H23 H 0.104 0.2629 0.086 0.0633 Uiso 1 0
H24 H 0.2455 0.3123 0.0717 0.0633 Uiso 1 0
H25 H 0.3696 0.3227 0.1498 0.0633 Uiso 1 0
H26 H 0.4558 0.4329 0.3432 0.0633 Uiso 1 0
H27 H 0.5688 0.511 0.329 0.0633 Uiso 1 0
H28 H 0.6617 0.4772 0.2454 0.0633 Uiso 1 0
H29 H 0.6307 0.3696 0.1696 0.0633 Uiso 1 0
H30 H 0.5235 0.2914 0.1861 0.0633 Uiso 1 0
H31 H 0.3044 0.1662 0.2181 0.0633 Uiso 1 0
H32 H 0.3468 0.065 0.2109 0.0633 Uiso 1 0
H33 H 0.4961 0.0597 0.2462 0.0633 Uiso 1 0
H34 H 0.5993 0.1581 0.2917 0.0633 Uiso 1 0
H35 H 0.5569 0.2589 0.294 0.0633 Uiso 1 0
H36 H 0.7337 0.067 1.1502 0.0633 Uiso 1 0
H37 H 0.7313 0.0255 1.2347 0.0633 Uiso 1 0
H38 H 0.7744 0.0974 1.3403 0.0633 Uiso 1 0
H39 H 0.8323 0.2065 1.3602 0.0633 Uiso 1 0
H40 H 0.8368 0.2496 1.2774 0.0633 Uiso 1 0
H41 H 0.7551 0.3136 1.2298 0.0633 Uiso 1 0
H42 H 0.8194 0.423 1.2496 0.0633 Uiso 1 0
H43 H 0.9342 0.4456 1.1927 0.0633 Uiso 1 0
H44 H 0.9913 0.3603 1.1142 0.0633 Uiso 1 0
H45 H 0.9294 0.2504 1.0967 0.0633 Uiso 1 0
H46 H 0.9388 0.137 1.142 0.0633 Uiso 1 0
H47 H 1.0252 0.0773 1.0618 0.0633 Uiso 1 0
H48 H 0.9707 0.04 0.9537 0.0633 Uiso 1 0
H49 H 0.8339 0.0677 0.9208 0.0633 Uiso 1 0
H50 H 0.7496 0.129 0.9997 0.0633 Uiso 1 0
H51 H 0.7046 0.2523 1.0586 0.0633 Uiso 1 0
H52 H 0.5562 0.2568 1.0171 0.0633 Uiso 1 0
H53 H 0.4354 0.1986 1.0473 0.0633 Uiso 1 0
H54 H 0.458 0.1354 1.1112 0.0633 Uiso 1 0
H55 H 0.6056 0.1295 1.1508 0.0633 Uiso 1 0
H56 H 0.7591 0.4271 0.4721 0.0633 Uiso 1 0
H57 H 0.8623 0.431 0.4784 0.0633 Uiso 1 0
H58 H 1.022 0.0043 0.593 0.0633 Uiso 1 0
H59 H 0.9309 -0.0244 0.6079 0.0633 Uiso 1 0
H60 H 1.0962 0.1935 0.4147 0.0633 Uiso 1 0
H61 H 1.1649 0.2471 0.4055 0.0633 Uiso 1 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
P P 0.09 0.095 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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
_geom_angle_publ_flag
O17 Mn1 O18 84.0(7) . . no
O17 Mn1 O29 97.5(7) . . no
O17 Mn1 O73 167.5(6) . . no
O17 Mn1 O77 97.2(5) . . no
O17 Mn1 O83 85.3(6) . . no
O18 Mn1 O29 177.3(4) . . no
O18 Mn1 O73 93.6(6) . . no
O18 Mn1 O77 92.7(6) . . no
O18 Mn1 O83 87.6(6) . . no
O29 Mn1 O73 84.4(7) . . no
O29 Mn1 O77 89.2(6) . . no
O29 Mn1 O83 90.4(6) . . no
O73 Mn1 O77 95.2(6) . . no
O73 Mn1 O83 82.3(6) . . no
O77 Mn1 O83 177.5(6) . . no
O13 Mn2 O14 83.3(7) . . no
O13 Mn2 O16 85.5(6) . . no
O13 Mn2 O17 174.2(6) . . no
O13 Mn2 O18 92.9(7) . . no
O13 Mn2 O85 92.5(7) . . no
O14 Mn2 O16 83.8(5) . . no
O14 Mn2 O17 100.2(7) . . no
O14 Mn2 O18 175.9(7) . . no
O14 Mn2 O85 92.0(6) . . no
O16 Mn2 O17 90.3(6) . . no
O16 Mn2 O18 94.4(5) . . no
O16 Mn2 O85 175.6(9) . . no
O17 Mn2 O18 83.5(7) . . no
O17 Mn2 O85 91.9(7) . . no
O18 Mn2 O85 89.7(6) . . no
O13 Mn3 O14 80.8(7) . . no
O13 Mn3 O15 81.8(6) . . no
O13 Mn3 O19 98.5(7) . . no
O13 Mn3 O20 174.8(8) . . no
O13 Mn3 O89 92.5(6) . . no
O14 Mn3 O15 83.2(6) . . no
O14 Mn3 O19 176.4(5) . . no
O14 Mn3 O20 94.8(6) . . no
O14 Mn3 O89 91.6(7) . . no
O15 Mn3 O19 93.2(6) . . no
O15 Mn3 O20 95.0(6) . . no
O15 Mn3 O89 172.8(10) . . no
O19 Mn3 O20 85.6(7) . . no
O19 Mn3 O89 91.9(7) . . no
O20 Mn3 O89 90.4(6) . . no
O19 Mn4 O20 82.3(7) . . no
O19 Mn4 O49 171.7(5) . . no
O19 Mn4 O53 97.3(7) . . no
O19 Mn4 O91 87.1(6) . . no
O19 Mn4 O115 93.8(6) . . no
O20 Mn4 O49 96.8(7) . . no
O20 Mn4 O53 177.8(4) . . no
O20 Mn4 O91 86.4(6) . . no
O20 Mn4 O115 93.0(6) . . no
O49 Mn4 O53 83.2(8) . . no
O49 Mn4 O91 84.6(6) . . no
O49 Mn4 O115 94.5(6) . . no
O53 Mn4 O91 91.4(7) . . no
O53 Mn4 O115 89.2(6) . . no
O91 Mn4 O115 178.8(5) . . no
O21 Mn5 O22 82.5(7) . . no
O21 Mn5 O37 94.8(9) . . no
O21 Mn5 O41 177.5(4) . . no
O21 Mn5 O95 87.7(5) . . no
O21 Mn5 O107 88.0(6) . . no
O22 Mn5 O37 169.9(5) . . no
O22 Mn5 O41 96.7(8) . . no
O22 Mn5 O95 84.7(5) . . no
O22 Mn5 O107 95.4(6) . . no
O37 Mn5 O41 85.6(8) . . no
O37 Mn5 O95 85.5(6) . . no
O37 Mn5 O107 94.2(7) . . no
O41 Mn5 O95 89.8(5) . . no
O41 Mn5 O107 94.4(6) . . no
O95 Mn5 O107 175.7(7) . . no
O14 Mn6 O15 84.3(6) . . no
O14 Mn6 O16 81.9(5) . . no
O14 Mn6 O21 90.9(6) . . no
O14 Mn6 O22 92.6(6) . . no
O14 Mn6 O97 175.6(4) . . no
O15 Mn6 O16 80.1(7) . . no
O15 Mn6 O21 174.9(4) . . no
O15 Mn6 O22 98.5(8) . . no
O15 Mn6 O97 92.9(6) . . no
O16 Mn6 O21 97.3(7) . . no
O16 Mn6 O22 174.4(5) . . no
O16 Mn6 O97 94.3(6) . . no
O21 Mn6 O22 83.7(7) . . no
O21 Mn6 O97 91.7(6) . . no
O22 Mn6 O97 91.2(6) . . no
O13 Mn7 O15 82.5(5) . . no
O13 Mn7 O16 84.3(6) . . no
O13 Mn7 O23 91.4(5) . . no
O13 Mn7 O24 94.9(6) . . no
O13 Mn7 O101 173.2(5) . . no
O15 Mn7 O16 80.6(7) . . no
O15 Mn7 O23 173.7(4) . . no
O15 Mn7 O24 99.0(7) . . no
O15 Mn7 O101 93.3(5) . . no
O16 Mn7 O23 97.4(7) . . no
O16 Mn7 O24 179.1(6) . . no
O16 Mn7 O101 89.9(6) . . no
O23 Mn7 O24 82.9(7) . . no
O23 Mn7 O101 92.7(6) . . no
O24 Mn7 O101 90.9(6) . . no
O23 Mn8 O24 82.9(7) . . no
O23 Mn8 O61 174.1(7) . . no
O23 Mn8 O65 95.7(9) . . no
O23 Mn8 O103 89.7(6) . . no
O23 Mn8 O119 92.8(6) . . no
O24 Mn8 O61 97.5(9) . . no
O24 Mn8 O65 176.8(8) . . no
O24 Mn8 O103 86.1(6) . . no
O24 Mn8 O119 94.5(7) . . no
O61 Mn8 O65 83.6(9) . . no
O61 Mn8 O103 84.5(7) . . no
O61 Mn8 O119 93.0(8) . . no
O65 Mn8 O103 91.0(7) . . no
O65 Mn8 O119 88.4(7) . . no
O103 Mn8 O119 177.5(7) . . no
O17 Mn9 O21 92.7(7) . . no
O17 Mn9 O25 94.3(5) . . no
O17 Mn9 O26 91.4(5) . . no
O17 Mn9 O31 89.3(7) . . no
O17 Mn9 O35 179.0(6) . . no
O21 Mn9 O25 88.7(7) . . no
O21 Mn9 O26 97.5(7) . . no
O21 Mn9 O31 173.1(6) . . no
O21 Mn9 O35 87.3(7) . . no
O25 Mn9 O26 171.3(9) . . no
O25 Mn9 O31 84.5(8) . . no
O25 Mn9 O35 86.7(5) . . no
O26 Mn9 O31 89.0(7) . . no
O26 Mn9 O35 87.6(5) . . no
O31 Mn9 O35 90.8(8) . . no
O18 Mn10 O23 94.7(5) . . no
O18 Mn10 O67 170.5(5) . . no
O18 Mn10 O71 88.6(5) . . no
O18 Mn10 O79 95.4(6) . . no
O18 Mn10 O121 97.6(9) . 1_655 no
O23 Mn10 O67 94.4(6) . . no
O23 Mn10 O71 171.4(7) . . no
O23 Mn10 O79 96.1(7) . . no
O23 Mn10 O121 88.3(15) . 1_655 no
O67 Mn10 O71 81.9(5) . . no
O67 Mn10 O79 86.3(7) . . no
O67 Mn10 O121 80.0(10) . 1_655 no
O71 Mn10 O79 91.4(7) . . no
O71 Mn10 O121 83.4(14) . 1_655 no
O79 Mn10 O121 165.9(10) . 1_655 no
O19 Mn11 O24 92.7(6) . . no
O19 Mn11 O27 94.7(4) . . no
O19 Mn11 O28 89.6(5) . . no
O19 Mn11 O55 88.0(7) . . no
O19 Mn11 O59 175.1(5) . . no
O24 Mn11 O27 89.5(8) . . no
O24 Mn11 O28 96.4(11) . . no
O24 Mn11 O55 174.1(7) . . no
O24 Mn11 O59 90.0(8) . . no
O27 Mn11 O28 172.5(11) . . no
O27 Mn11 O55 84.6(9) . . no
O27 Mn11 O59 89.4(5) . . no
O28 Mn11 O55 89.4(12) . . no
O28 Mn11 O59 86.1(6) . . no
O55 Mn11 O59 89.7(9) . . no
O20 Mn12 O22 93.6(7) . . no
O20 Mn12 O43 173.6(10) . . no
O20 Mn12 O47 91.7(7) . . no
O20 Mn12 O109 92.4(5) . . no
O20 Mn12 O113 95.6(5) . . no
O22 Mn12 O43 92.2(7) . . no
O22 Mn12 O47 170.9(6) . . no
O22 Mn12 O109 89.8(8) . . no
O22 Mn12 O113 96.0(7) . . no
O43 Mn12 O47 82.8(7) . . no
O43 Mn12 O109 90.4(5) . . no
O43 Mn12 O113 81.1(5) . . no
O47 Mn12 O109 82.6(9) . . no
O47 Mn12 O113 90.8(7) . . no
O109 Mn12 O113 169.8(6) . . no
CL188 Cl51 C50 92(4) . . no
CL188 Cl51 C193 75(3) . . no
C50 Cl51 C193 21(7) . . no
CL187 CL52 Cl194 148(6) . . no
CL187 CL52 C50 96(5) . . no
CL187 CL52 C193 88(5) . . no
Cl194 CL52 C50 54(4) . . no
Cl194 CL52 C193 62(5) . . no
C50 CL52 C193 9(4) . . no
CL190 Cl69 C68 73(2) . . no
CL189 Cl70 CL190 133(3) . . no
CL189 Cl70 C68 84(2) . . no
CL190 Cl70 C68 49.0(8) . . no
Cl105 CL106 CL191 123(7) . . no
Cl105 CL106 C104 100(6) . . no
CL191 CL106 C104 24.3(9) . . no
CL123 CL124 C122 102(3) . . no
CL52 CL187 Cl194 19(4) . . no
CL52 CL187 C193 54(4) . . no
Cl194 CL187 C193 37(3) . . no
Cl51 CL188 C50 62(4) . . no
Cl51 CL188 C193 82(3) . . no
C50 CL188 C193 23(6) . . no
Cl70 CL189 C68 73(2) . . no
Cl69 CL190 Cl70 123.8(18) . . no
Cl69 CL190 C68 78.3(19) . . no
Cl70 CL190 C68 48.6(10) . . no
CL106 CL191 Cl192 87.8(15) . . no
CL106 CL191 C104 64(4) . . no
Cl192 CL191 C104 32(5) . . no
CL191 Cl192 C104 30(3) . . no
CL52 Cl194 CL187 13(2) . . no
CL52 Cl194 C50 80(5) . . no
CL52 Cl194 C193 54(5) . . no
CL187 Cl194 C50 69(5) . . no
CL187 Cl194 C193 43(5) . . no
C50 Cl194 C193 27(6) . . no
C126 P125 C132 108.2(13) . . no
C126 P125 C138 111.7(11) . . no
C126 P125 C144 106.0(13) . . no
C132 P125 C138 111.4(17) . . no
C132 P125 C144 108.4(10) . . no
C138 P125 C144 111.0(12) . . no
C151 P150 C157 112.9(11) . . no
C151 P150 C163 111.2(10) . . no
C151 P150 C169 108.8(16) . . no
C157 P150 C163 103.3(14) . . no
C157 P150 C169 108.5(10) . . no
C163 P150 C169 112.1(10) . . no
Mn2 O13 Mn3 98.0(4) . . no
Mn2 O13 Mn7 94.6(8) . . no
Mn3 O13 Mn7 96.4(5) . . no
Mn2 O14 Mn3 97.8(4) . . no
Mn2 O14 Mn6 97.7(7) . . no
Mn3 O14 Mn6 93.9(6) . . no
Mn3 O15 Mn6 95.9(5) . . no
Mn3 O15 Mn7 98.2(5) . . no
Mn6 O15 Mn7 101.1(10) . . no
Mn2 O16 Mn6 96.0(6) . . no
Mn2 O16 Mn7 94.1(6) . . no
Mn6 O16 Mn7 98.0(9) . . no
Mn1 O17 Mn2 96.6(5) . . no
Mn1 O17 Mn9 127.3(12) . . no
Mn2 O17 Mn9 128.9(8) . . no
Mn1 O18 Mn2 94.9(4) . . no
Mn1 O18 Mn10 125.3(10) . . no
Mn2 O18 Mn10 133.7(9) . . no
Mn3 O19 Mn4 97.4(5) . . no
Mn3 O19 Mn11 130.4(10) . . no
Mn4 O19 Mn11 128.6(10) . . no
Mn3 O20 Mn4 93.3(5) . . no
Mn3 O20 Mn12 135.5(11) . . no
Mn4 O20 Mn12 123.1(9) . . no
Mn5 O21 Mn6 97.9(10) . . no
Mn5 O21 Mn9 128.4(6) . . no
Mn6 O21 Mn9 130.3(6) . . no
Mn5 O22 Mn6 94.9(10) . . no
Mn5 O22 Mn12 124.8(6) . . no
Mn6 O22 Mn12 133.0(8) . . no
Mn7 O23 Mn8 94.2(9) . . no
Mn7 O23 Mn10 132.5(5) . . no
Mn8 O23 Mn10 124.2(5) . . no
Mn7 O24 Mn8 98.2(10) . . no
Mn7 O24 Mn11 128.8(6) . . no
Mn8 O24 Mn11 122.1(7) . . no
Mn11 O28 C120 111(2) . . no
Mn11 O28 C122 156(3) . . no
C120 O28 C122 70(5) . . no
Mn1 O29 C30 135.7(17) . . no
Mn9 O31 C30 133(3) . . no
Mn9 O35 C36 128(2) . . no
Mn5 O37 C36 129.2(15) . . no
Mn5 O41 C42 130.0(15) . . no
Mn12 O43 C42 127.9(18) . . no
Mn12 O47 C48 134.2(15) . . no
Mn4 O49 C48 125(2) . . no
Mn4 O53 C54 137(3) . . no
Mn11 O55 C54 131(2) . . no
Mn11 O59 C60 128(2) . . no
Mn8 O61 C60 128.4(17) . . no
Mn8 O65 C66 128.0(12) . . no
Mn10 O67 C66 136.5(17) . . no
Mn10 O71 C72 130.7(10) . . no
Mn1 O73 C72 127(2) . . no
Mn1 O77 C78 126.1(15) . . no
Mn10 O79 C78 131.8(14) . . no
Mn1 O83 C84 119.7(14) . . no
Mn2 O85 C84 123(2) . . no
Mn3 O89 C90 126(2) . . no
Mn4 O91 C90 121(3) . . no
Mn5 O95 C96 118.2(10) . . no
Mn6 O97 C96 122.9(10) . . no
Mn7 O101 C102 124.2(12) . . no
Mn8 O103 C102 121.6(11) . . no
Mn5 O107 C108 115.2(17) . . no
Mn12 O109 C108 129(2) . . no
Mn12 O113 C114 132.7(11) . . no
Mn4 O115 C114 126.6(12) . . no
Mn8 O119 C120 125.1(19) . . no
Mn10 O121 CL195 123(4) 1_455 1_455 no
O29 C30 O31 126(3) . . no
O29 C30 C32 115(2) . . no
O31 C30 C32 118(3) . . no
Cl33 C32 Cl34 109.1(13) . . no
Cl33 C32 C30 112.1(16) . . no
Cl34 C32 C30 106(3) . . no
O35 C36 O37 132(3) . . no
O35 C36 C38 114(3) . . no
O37 C36 C38 114(2) . . no
Cl39 C38 Cl40 111(2) . . no
Cl39 C38 C36 113.0(16) . . no
Cl40 C38 C36 103.4(14) . . no
O41 C42 O43 131.0(19) . . no
O41 C42 C44 124(3) . . no
O43 C42 C44 105(3) . . no
Cl45 C44 Cl46 105.3(13) . . no
Cl45 C44 C42 100.9(13) . . no
Cl46 C44 C42 107(2) . . no
O47 C48 O49 129(3) . . no
O47 C48 C50 102(5) . . no
O47 C48 C193 122(3) . . no
O49 C48 C50 127(5) . . no
O49 C48 C193 108(4) . . no
C50 C48 C193 28(6) . . no
Cl51 C50 CL52 115(8) . . no
Cl51 C50 CL188 26.2(18) . . no
Cl51 C50 Cl194 121(7) . . no
Cl51 C50 C48 127(7) . . no
Cl51 C50 C193 112(16) . . no
CL52 C50 CL188 98(7) . . no
CL52 C50 Cl194 46(5) . . no
CL52 C50 C48 97(5) . . no
CL52 C50 C193 15(8) . . no
CL188 C50 Cl194 124(9) . . no
CL188 C50 C48 115(5) . . no
CL188 C50 C193 90(13) . . no
Cl194 C50 C48 112(5) . . no
Cl194 C50 C193 61(10) . . no
C48 C50 C193 88(10) . . no
O53 C54 O55 126(4) . . no
O53 C54 C56 114(4) . . no
O55 C54 C56 120(3) . . no
Cl57 C56 Cl58 110.7(14) . . no
Cl57 C56 C54 110(2) . . no
Cl58 C56 C54 114(3) . . no
O59 C60 O61 133(3) . . no
O59 C60 C62 110(3) . . no
O61 C60 C62 116(3) . . no
Cl63 C62 Cl64 107.8(17) . . no
Cl63 C62 C60 117(3) . . no
Cl64 C62 C60 103(2) . . no
O65 C66 O67 127(2) . . no
O65 C66 C68 118.6(17) . . no
O67 C66 C68 114(2) . . no
Cl69 C68 Cl70 108.9(10) . . no
Cl69 C68 CL189 130.5(11) . . no
Cl69 C68 CL190 28.3(12) . . no
Cl69 C68 C66 108.0(13) . . no
Cl70 C68 CL189 22.7(6) . . no
Cl70 C68 CL190 82.4(12) . . no
Cl70 C68 C66 114(2) . . no
CL189 C68 CL190 104.9(14) . . no
CL189 C68 C66 106(2) . . no
CL190 C68 C66 111.8(15) . . no
O71 C72 O73 129.0(16) . . no
O71 C72 C74 114.2(19) . . no
O73 C72 C74 117(2) . . no
Cl75 C74 Cl76 110.5(12) . . no
Cl75 C74 C72 111.6(12) . . no
Cl76 C74 C72 109(3) . . no
O77 C78 O79 127(2) . . no
O77 C78 C80 119(2) . . no
O79 C78 C80 113.2(17) . . no
Cl81 C80 Cl82 109.1(11) . . no
Cl81 C80 C78 107(3) . . no
Cl82 C80 C78 113(2) . . no
O83 C84 O85 131(2) . . no
O83 C84 C86 128(2) . . no
O85 C84 C86 101(3) . . no
Cl87 C86 Cl88 107.2(13) . . no
Cl87 C86 C84 102(2) . . no
Cl88 C86 C84 106.3(13) . . no
O89 C90 O91 127(2) . . no
O89 C90 C92 110(4) . . no
O91 C90 C92 123(4) . . no
Cl93 C92 Cl94 110.9(15) . . no
Cl93 C92 C90 111(3) . . no
Cl94 C92 C90 104.8(13) . . no
O95 C96 O97 131.7(15) . . no
O95 C96 C98 118.2(13) . . no
O97 C96 C98 110.0(14) . . no
Cl99 C98 Cl100 113.4(19) . . no
Cl99 C98 C96 106(2) . . no
Cl100 C98 C96 111.9(14) . . no
O101 C102 O103 128.2(17) . . no
O101 C102 C104 109.9(17) . . no
O103 C102 C104 120.6(18) . . no
CL106 C104 CL191 92(4) . . no
CL106 C104 Cl192 128(3) . . no
CL106 C104 C102 79(3) . . no
CL191 C104 Cl192 118(8) . . no
CL191 C104 C102 116(4) . . no
Cl192 C104 C102 117(2) . . no
O107 C108 O109 134(2) . . no
O107 C108 C110 116(3) . . no
O109 C108 C110 109(3) . . no
Cl111 C110 Cl112 108.0(12) . . no
Cl111 C110 C108 105.0(17) . . no
Cl112 C110 C108 115(3) . . no
O113 C114 O115 128.1(15) . . no
O113 C114 C116 112.6(19) . . no
O115 C114 C116 119.1(18) . . no
Cl117 C116 Cl118 108.2(10) . . no
Cl117 C116 C114 111(2) . . no
Cl118 C116 C114 107(2) . . no
O28 C120 O119 136(4) . . no
O28 C120 C122 57(4) . . no
O119 C120 C122 162(4) . . no
CL124 C122 O28 123(3) . . no
CL124 C122 C120 90(4) . . no
O28 C122 C120 53(3) . . no
P125 C126 C127 119(2) . . no
P125 C126 C131 123.0(14) . . no
C127 C126 C131 118(3) . . no
C126 C127 C128 117(3) . . no
C127 C128 C129 119(2) . . no
C128 C129 C130 126(4) . . no
C129 C130 C131 118(3) . . no
C126 C131 C130 122.2(19) . . no
P125 C132 C133 119(4) . . no
P125 C132 C137 119(3) . . no
C133 C132 C137 122(3) . . no
C132 C133 C134 126(4) . . no
C133 C134 C135 111(5) . . no
C134 C135 C136 123(3) . . no
C135 C136 C137 122(5) . . no
C132 C137 C136 116(4) . . no
P125 C138 C139 121(3) . . no
P125 C138 C143 117.2(18) . . no
C139 C138 C143 122(4) . . no
C138 C139 C140 120(4) . . no
C139 C140 C141 121(3) . . no
C140 C141 C142 116(5) . . no
C141 C142 C143 123(5) . . no
C138 C143 C142 118(3) . . no
P125 C144 C145 120.7(15) . . no
P125 C144 C149 119.8(19) . . no
C145 C144 C149 119(2) . . no
C144 C145 C146 120(2) . . no
C145 C146 C147 116(3) . . no
C146 C147 C148 120(3) . . no
C147 C148 C149 125(3) . . no
C144 C149 C148 119(3) . . no
P150 C151 C152 124(2) . . no
P150 C151 C156 123(3) . . no
C152 C151 C156 113(3) . . no
C151 C152 C153 127(3) . . no
C152 C153 C154 114(4) . . no
C153 C154 C155 121(5) . . no
C154 C155 C156 123(3) . . no
C151 C156 C155 122(3) . . no
P150 C157 C158 118(3) . . no
P150 C157 C162 122.6(17) . . no
C158 C157 C162 120(3) . . no
C157 C158 C159 120(4) . . no
C158 C159 C160 120(3) . . no
C159 C160 C161 122(3) . . no
C160 C161 C162 116(4) . . no
C157 C162 C161 122(3) . . no
P150 C163 C164 113.8(17) . . no
P150 C163 C168 119.5(16) . . no
C164 C163 C168 125.3(18) . . no
C163 C164 C165 113(2) . . no
C164 C165 C166 123.7(19) . . no
C165 C166 C167 119(2) . . no
C166 C167 C168 120(2) . . no
C163 C168 C167 118.0(19) . . no
P150 C169 C170 115(3) . . no
P150 C169 C174 124(3) . . no
C170 C169 C174 121(2) . . no
C169 C170 C171 113(4) . . no
C170 C171 C172 126(4) . . no
C171 C172 C173 121(3) . . no
C172 C173 C174 118(3) . . no
C169 C174 C173 122(3) . . no
CL175 C176 CL177 111(2) 2_766 1_554 no
CL178 C179 CL180 112.1(13) . . no
CL181 C182 CL183 118.4(16) . . no
Cl51 C193 CL52 134(7) . . no
Cl51 C193 CL187 115(5) . . no
Cl51 C193 CL188 23.1(12) . . no
Cl51 C193 Cl194 109(4) . . no
Cl51 C193 C48 97(5) . . no
Cl51 C193 C50 47(10) . . no
CL52 C193 CL187 38(4) . . no
CL52 C193 CL188 123(7) . . no
CL52 C193 Cl194 64(5) . . no
CL52 C193 C48 128(5) . . no
CL52 C193 C50 156(12) . . no
CL187 C193 CL188 95(4) . . no
CL187 C193 Cl194 100(6) . . no
CL187 C193 C48 120(4) . . no
CL187 C193 C50 162(12) . . no
CL188 C193 Cl194 127(4) . . no
CL188 C193 C48 100(5) . . no
CL188 C193 C50 67(10) . . no
Cl194 C193 C48 115(6) . . no
Cl194 C193 C50 93(10) . . no
C48 C193 C50 64(13) . . no
C126 C127 H16 122(3) . . no
C128 C127 H16 121(2) . . no
C127 C128 H17 115(3) . . no
C129 C128 H17 125(3) . . no
C128 C129 H18 111(2) . . no
C130 C129 H18 123(4) . . no
C129 C130 H19 119(3) . . no
C131 C130 H19 123(2) . . no
C126 C131 H20 115(3) . . no
C130 C131 H20 123(3) . . no
C132 C133 H21 126(3) . . no
C134 C133 H21 108(4) . . no
C133 C134 H22 132(5) . . no
C135 C134 H22 117(3) . . no
C134 C135 H23 114(5) . . no
C136 C135 H23 123(6) . . no
C135 C136 H24 114(3) . . no
C137 C136 H24 123(5) . . no
C132 C137 H25 125(3) . . no
C136 C137 H25 118(4) . . no
C138 C139 H26 121(4) . . no
C140 C139 H26 118(2) . . no
C139 C140 H27 126(4) . . no
C141 C140 H27 112(5) . . no
C140 C141 H28 123(3) . . no
C142 C141 H28 121(5) . . no
C141 C142 H29 119(6) . . no
C143 C142 H29 117(3) . . no
C138 C143 H30 122(4) . . no
C142 C143 H30 120(4) . . no
C144 C145 H31 118(2) . . no
C146 C145 H31 122(3) . . no
C145 C146 H32 113(3) . . no
C147 C146 H32 131(3) . . no
C146 C147 H33 103(4) . . no
C148 C147 H33 135(5) . . no
C147 C148 H34 112(3) . . no
C149 C148 H34 117(5) . . no
C144 C149 H35 117(3) . . no
C148 C149 H35 121(3) . . no
C151 C152 H36 110(4) . . no
C153 C152 H36 124(4) . . no
C152 C153 H37 109(3) . . no
C154 C153 H37 136(4) . . no
C153 C154 H38 103(4) . . no
C155 C154 H38 135(4) . . no
C154 C155 H39 106(5) . . no
C156 C155 H39 131(4) . . no
C151 C156 H40 117(4) . . no
C155 C156 H40 121(3) . . no
C157 C158 H41 120(3) . . no
C159 C158 H41 119(3) . . no
C158 C159 H42 121(5) . . no
C160 C159 H42 119(4) . . no
C159 C160 H43 119(3) . . no
C161 C160 H43 119(4) . . no
C160 C161 H44 122(3) . . no
C162 C161 H44 122(3) . . no
C157 C162 H45 117(3) . . no
C161 C162 H45 121(5) . . no
C163 C164 H46 125(2) . . no
C165 C164 H46 121(2) . . no
C164 C165 H47 126(2) . . no
C166 C165 H47 108(3) . . no
C165 C166 H48 120(2) . . no
C167 C166 H48 121(3) . . no
C166 C167 H49 115(2) . . no
C168 C167 H49 125(2) . . no
C163 C168 H50 126(2) . . no
C167 C168 H50 116(2) . . no
C169 C170 H51 120(2) . . no
C171 C170 H51 127(4) . . no
C170 C171 H52 115(5) . . no
C172 C171 H52 119(3) . . no
C171 C172 H53 122(3) . . no
C173 C172 H53 117(3) . . no
C172 C173 H54 116(2) . . no
C174 C173 H54 126(3) . . no
C169 C174 H55 123(3) . . no
C173 C174 H55 116(4) . . no
CL175 C176 H56 108.3(19) 2_766 . no
CL175 C176 H57 104(3) 2_766 . no
CL177 C176 H56 116(3) 1_554 . no
CL177 C176 H57 114.6(17) 1_554 . no
H56 C176 H57 102(3) . . no
CL178 C179 H58 91.8(15) . . no
CL178 C179 H59 104(3) . . no
CL180 C179 H58 117(3) . . no
CL180 C179 H59 112(2) . . no
H58 C179 H59 118(2) . . no
CL181 C182 H60 82(2) . . no
CL181 C182 H61 88.4(18) . . no
CL183 C182 H60 116(4) . . no
CL183 C182 H61 148(4) . . no
H60 C182 H61 83(3) . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O17 1.846(15) . no
Mn9 O25 2.221(13) . no
Mn1 O18 1.867(18) . no
Mn9 O26 2.209(12) . no
Mn1 O29 1.898(19) . no
Mn9 O31 2.19(3) . no
Mn1 O73 1.989(13) . no
Mn9 O35 2.165(13) . no
Mn1 O77 2.218(14) . no
Mn10 O18 1.871(9) . no
Mn1 O83 2.240(15) . no
Mn10 O23 1.873(16) . no
Mn2 O13 1.938(19) . no
Mn10 O67 1.947(11) . no
Mn2 O14 1.882(16) . no
Mn10 O71 1.980(15) . no
Mn2 O16 1.872(9) . no
Mn10 O79 2.10(2) . no
Mn2 O17 1.85(2) . no
Mn10 O121 2.46(6) 1_655 no
Mn2 O18 1.881(14) . no
Mn11 O19 2.097(10) . no
Mn2 O85 1.978(11) . no
Mn11 O24 2.12(2) . no
Mn3 O13 1.927(17) . no
Mn11 O27 2.196(13) . no
Mn3 O14 1.987(18) . no
Mn11 O28 2.21(2) . no
Mn3 O15 1.873(12) . no
Mn11 O55 2.18(3) . no
Mn3 O19 1.811(18) . no
Mn11 O59 2.195(13) . no
Mn3 O20 1.847(16) . no
Mn12 O20 1.875(10) . no
Mn3 O89 1.976(12) . no
Mn12 O22 1.89(2) . no
Mn4 O19 1.845(17) . no
Mn12 O43 2.004(11) . no
Mn4 O20 1.930(18) . no
Mn12 O47 1.96(3) . no
Mn4 O49 2.020(19) . no
Mn12 O109 2.134(13) . no
Mn4 O53 1.93(2) . no
Mn12 O113 2.108(13) . no
Mn4 O91 2.256(13) . no
Cl33 C32 1.76(3) . no
Mn4 O115 2.213(10) . no
Cl34 C32 1.787(19) . no
Mn5 O21 1.846(16) . no
Cl39 C38 1.73(4) . no
Mn5 O22 1.878(19) . no
Cl40 C38 1.778(18) . no
Mn5 O37 1.98(2) . no
Cl45 C44 1.817(17) . no
Mn5 O41 1.954(17) . no
Cl46 C44 1.80(2) . no
Mn5 O95 2.224(10) . no
Cl51 CL188 0.76(3) . no
Mn5 O107 2.222(12) . no
Cl51 C50 1.52(7) . no
Mn6 O14 1.883(10) . no
Cl51 C193 1.92(6) . no
Mn6 O15 1.936(16) . no
CL52 CL187 0.98(4) . no
Mn6 O16 1.944(14) . no
CL52 Cl194 1.45(8) . no
Mn6 O21 1.812(17) . no
CL52 C50 1.99(16) . no
Mn6 O22 1.866(16) . no
CL52 C193 1.30(12) . no
Mn6 O97 1.959(10) . no
Cl57 C56 1.76(3) . no
Mn7 O13 1.887(10) . no
Cl58 C56 1.73(2) . no
Mn7 O15 1.888(15) . no
Cl63 C62 1.70(5) . no
Mn7 O16 1.968(16) . no
Cl64 C62 1.82(3) . no
Mn7 O23 1.888(15) . no
Cl69 CL190 0.87(4) . no
Mn7 O24 1.827(18) . no
Cl69 C68 1.79(3) . no
Mn7 O101 1.947(11) . no
Cl70 CL189 0.704(14) . no
Mn8 O23 1.885(16) . no
Cl70 CL190 2.30(3) . no
Mn8 O24 1.830(16) . no
Cl70 C68 1.74(3) . no
Mn8 O61 1.90(2) . no
Cl75 C74 1.73(2) . no
Mn8 O65 1.98(2) . no
Cl76 C74 1.72(3) . no
Mn8 O103 2.162(11) . no
Cl81 C80 1.79(4) . no
Mn8 O119 2.160(12) . no
Cl82 C80 1.68(5) . no
Mn9 O17 2.085(12) . no
Cl87 C86 1.85(3) . no
Mn9 O21 2.10(2) . no
Cl88 C86 1.718(18) . no
Cl93 C92 1.68(3) . no
O49 C48 1.27(3) . no
Cl94 C92 1.800(18) . no
O53 C54 1.26(2) . no
Cl99 C98 1.71(4) . no
O55 C54 1.26(5) . no
Cl100 C98 1.71(2) . no
O59 C60 1.27(4) . no
Cl105 CL106 0.62(3) . no
O61 C60 1.21(4) . no
CL106 CL191 2.39(5) . no
O65 C66 1.25(4) . no
CL106 C104 2.15(9) . no
O67 C66 1.22(2) . no
Cl111 C110 1.82(3) . no
O71 C72 1.26(3) . no
Cl112 C110 1.72(4) . no
O73 C72 1.23(2) . no
Cl117 C116 1.76(4) . no
O77 C78 1.221(19) . no
Cl118 C116 1.75(4) . no
O79 C78 1.28(3) . no
CL123 CL124 1.054(19) . no
O83 C84 1.17(4) . no
CL124 C122 2.13(7) . no
O85 C84 1.29(4) . no
CL175 C176 1.84(5) 2_766 no
O89 C90 1.30(6) . no
O91 C90 1.19(6) . no
CL177 C176 1.67(2) 1_556 no
O95 C96 1.249(18) . no
CL178 C179 1.74(3) . no
O97 C96 1.258(16) . no
CL180 C179 1.66(2) . no
O101 C102 1.30(2) . no
CL181 C182 1.92(3) . no
O103 C102 1.22(2) . no
CL183 C182 1.55(3) . no
O107 C108 1.25(4) . no
CL184 CL185 2.41(2) 1_556 no
O109 C108 1.29(5) . no
CL187 Cl194 2.34(6) . no
O113 C114 1.25(3) . no
CL187 C193 1.61(11) . no
O115 C114 1.27(2) . no
CL188 C50 1.72(8) . no
O119 C120 1.12(5) . no
CL188 C193 1.87(6) . no
C30 C32 1.49(6) . no
CL189 C68 1.81(3) . no
C36 C38 1.59(4) . no
CL190 C68 1.75(2) . no
C42 C44 1.59(3) . no
CL191 Cl192 1.72(3) . no
C48 C50 1.41(10) . no
CL191 C104 0.99(3) . no
C48 C193 1.57(10) . no
Cl192 C104 1.02(7) . no
C50 C193 0.73(18) . no
Cl194 C50 1.63(12) . no
C54 C56 1.46(7) . no
Cl194 C193 1.43(7) . no
C60 C62 1.63(4) . no
CL195 O121 1.30(3) 1_655 no
C66 C68 1.50(3) . no
P125 C126 1.81(3) . no
C72 C74 1.56(3) . no
P125 C132 1.84(2) . no
C78 C80 1.52(3) . no
P125 C138 1.78(4) . no
C84 C86 1.65(3) . no
P125 C144 1.814(19) . no
C90 C92 1.56(3) . no
P150 C151 1.81(3) . no
C96 C98 1.61(2) . no
P150 C157 1.80(3) . no
C102 C104 2.02(6) . no
P150 C163 1.86(2) . no
C108 C110 1.62(3) . no
P150 C169 1.84(2) . no
C114 C116 1.55(2) . no
O28 C120 1.50(7) . no
C120 C122 1.77(8) . no
O28 C122 1.59(8) . no
C126 C127 1.42(2) . no
O29 C30 1.25(3) . no
C126 C131 1.40(4) . no
O31 C30 1.26(3) . no
C127 C128 1.42(4) . no
O35 C36 1.22(3) . no
C128 C129 1.31(5) . no
O37 C36 1.21(4) . no
C129 C130 1.34(3) . no
O41 C42 1.23(4) . no
C130 C131 1.33(4) . no
O43 C42 1.28(4) . no
C132 C133 1.28(6) . no
O47 C48 1.28(4) . no
C132 C137 1.35(5) . no
C133 C134 1.43(3) . no
C134 C135 1.40(7) . no
C135 C136 1.36(8) . no
C136 C137 1.39(4) . no
C138 C139 1.34(3) . no
C138 C143 1.39(5) . no
C139 C140 1.31(7) . no
C140 C141 1.44(7) . no
C141 C142 1.36(4) . no
C142 C143 1.34(8) . no
C144 C145 1.43(4) . no
C144 C149 1.38(3) . no
C145 C146 1.42(4) . no
C146 C147 1.48(5) . no
C147 C148 1.26(6) . no
C148 C149 1.40(4) . no
C151 C152 1.44(5) . no
C151 C156 1.42(3) . no
C152 C153 1.32(5) . no
C153 C154 1.37(3) . no
C154 C155 1.39(6) . no
C155 C156 1.24(5) . no
C157 C158 1.41(3) . no
C157 C162 1.35(6) . no
C158 C159 1.32(5) . no
C159 C160 1.34(6) . no
C160 C161 1.42(3) . no
C161 C162 1.36(5) . no
C163 C164 1.39(2) . no
C163 C168 1.37(2) . no
C164 C165 1.34(3) . no
C165 C166 1.44(3) . no
C166 C167 1.36(3) . no
C167 C168 1.37(3) . no
C169 C170 1.47(5) . no
C169 C174 1.32(5) . no
C170 C171 1.39(4) . no
C171 C172 1.28(6) . no
C172 C173 1.41(4) . no
C173 C174 1.38(3) . no
C127 H16 1.03(3) . no
C128 H17 1.09(2) . no
C129 H18 1.05(4) . no
C130 H19 0.96(3) . no
C131 H20 1.020(17) . no
C133 H21 1.04(4) . no
C134 H22 0.97(5) . no
C135 H23 1.09(3) . no
C136 H24 1.09(6) . no
C137 H25 0.92(4) . no
C139 H26 1.01(4) . no
C140 H27 1.05(3) . no
C141 H28 1.02(6) . no
C142 H29 1.08(5) . no
C143 H30 1.04(2) . no
C145 H31 1.04(2) . no
C146 H32 1.03(3) . no
C147 H33 1.06(3) . no
C148 H34 1.03(3) . no
C149 H35 0.98(4) . no
C152 H36 1.20(3) . no
C153 H37 1.08(3) . no
C154 H38 0.99(6) . no
C155 H39 0.92(3) . no
C156 H40 0.94(4) . no
C158 H41 1.06(5) . no
C159 H42 1.06(2) . no
C160 H43 1.01(3) . no
C161 H44 0.96(4) . no
C162 H45 1.01(2) . no
C164 H46 0.878(18) . no
C165 H47 1.09(3) . no
C166 H48 1.13(3) . no
C167 H49 1.06(2) . no
C168 H50 0.99(2) . no
C170 H51 0.94(4) . no
C171 H52 1.11(4) . no
C172 H53 1.06(2) . no
C173 H54 1.01(4) . no
C174 H55 0.99(3) . no
C176 H56 0.97(4) . no
C176 H57 1.05(2) . no
C179 H58 1.02(4) . no
C179 H59 0.80(4) . no
C182 H60 1.30(6) . no
C182 H61 1.04(3) . no
