#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180265 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/51/7115146.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_7115146
loop_
_publ_author_name
'Soler, Monica'
'Chandra, Swapan K.'
'Davidson, Ernest R.'
'Christou, George'
'Ruiz, Daniel'
'Hendrickson, David N.'
_publ_section_title
;
 A third isolated oxidation state for the Mn12 family of single-molecule
 magnets
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2417
_journal_paper_doi               10.1039/b006519f
_journal_year                    2000
_chemical_formula_sum            'C84 H74 Cl40 Mn12 O59 P2'
_chemical_formula_weight         4166.79
_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 BETA  output'
_cell_angle_alpha                109.449(3)
_cell_angle_beta                 93.780(3)
_cell_angle_gamma                96.523(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1525(17)
_cell_length_b                   21.858(2)
_cell_length_c                   22.130(2)
_cell_measurement_reflns_used    8058
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.25
_cell_volume                     6824.3(12)
_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      115(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.13 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  0.129
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            146767
_diffrn_reflns_theta_full        27.8775
_diffrn_reflns_theta_max         27.8775
_diffrn_reflns_theta_min         2.22969
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  615
_diffrn_standards_number         8059
_exptl_absorpt_coefficient_mu    1.9655
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.613162
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.77
_refine_diff_density_min         -7.78
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.4599
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1686
_refine_ls_number_reflns         12440
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.1715
_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         0.0631
_reflns_number_gt                12440
_reflns_number_total             31939
_reflns_threshold_expression     'Fo²> 2.33σ(Fo²)'
_cod_data_source_file            b006519f.txt
_cod_data_source_block           MSC00025
_cod_original_cell_volume        6824.2(13)
_cod_database_code               7115146
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 0.94887(9) 0.41490(8) 0.72097(7) 0.0170(6) Uani 1 0
Mn2 MN 0.80953(9) 0.34220(8) 0.75112(7) 0.0149(6) Uani 1 0
Mn3 MN 0.67269(9) 0.26543(8) 0.79373(7) 0.0170(6) Uani 1 0
Mn4 MN 0.54312(10) 0.20136(8) 0.84089(7) 0.0200(6) Uani 1 0
Mn5 MN 0.52271(9) 0.34604(8) 0.63992(7) 0.0169(6) Uani 1 0
Mn6 MN 0.65039(9) 0.27769(8) 0.67031(7) 0.0155(6) Uani 1 0
Mn7 MN 0.78680(9) 0.20381(8) 0.70161(7) 0.0160(6) Uani 1 0
Mn8 MN 0.91211(10) 0.12839(8) 0.72174(7) 0.0191(6) Uani 1 0
Mn9 MN 0.74263(9) 0.42320(8) 0.64444(7) 0.0202(6) Uani 1 0
Mn10 MN 1.00663(9) 0.27730(8) 0.73321(7) 0.0174(6) Uani 1 0
Mn11 MN 0.73356(10) 0.11919(9) 0.80937(8) 0.0285(7) Uani 1 0
Mn12 MN 0.45649(9) 0.27096(8) 0.74223(7) 0.0170(6) Uani 1 0
O13 O 0.7979(4) 0.2698(3) 0.7839(3) 0.012(2) Uani 1 0
O14 O 0.6848(4) 0.3350(3) 0.7568(3) 0.012(2) Uani 1 0
O15 O 0.6617(4) 0.2098(3) 0.7068(3) 0.015(3) Uani 1 0
O16 O 0.7781(4) 0.2761(3) 0.6701(3) 0.010(2) Uani 1 0
O17 O 0.8247(4) 0.4051(3) 0.7140(3) 0.012(2) Uani 1 0
O18 O 0.9329(4) 0.3420(3) 0.7479(3) 0.014(3) Uani 1 0
O19 O 0.6604(4) 0.1984(3) 0.8243(3) 0.016(3) Uani 1 0
O20 O 0.5495(4) 0.2609(3) 0.7966(3) 0.016(3) Uani 1 0
O21 O 0.6448(4) 0.3453(3) 0.6395(3) 0.017(3) Uani 1 0
O22 O 0.5305(4) 0.2832(3) 0.6813(3) 0.013(2) Uani 1 0
O23 O 0.9122(4) 0.2077(3) 0.7034(3) 0.016(3) Uani 1 0
O24 O 0.7938(4) 0.1380(3) 0.7336(3) 0.015(3) Uani 1 0
O25 O 0.7943(4) 0.3552(4) 0.5608(3) 0.026(3) Uani 1 0
O26 O 0.6941(4) 0.5034(4) 0.7194(3) 0.028(3) Uani 1 0
O27 O 0.6335(5) 0.0476(4) 0.7335(4) 0.047(4) Uani 1 0
O28 O 0.8273(6) 0.1858(5) 0.8889(5) 0.096(5) Uani 1 0
O29 O 0.9693(4) 0.4910(3) 0.6954(3) 0.016(3) Uani 1 0
C30 C 0.9279(7) 0.5123(5) 0.6606(5) 0.019(4) Uani 1 0
O31 O 0.8465(5) 0.4945(4) 0.6350(3) 0.038(3) Uani 1 0
C32 C 0.9789(6) 0.5693(5) 0.6455(5) 0.023(4) Uani 1 0
Cl33 CL 0.95826(18) 0.56372(16) 0.56530(13) 0.0418(13) Uani 1 0
Cl34 CL 0.9498(2) 0.64415(15) 0.69794(14) 0.0419(13) Uani 1 0
O35 O 0.6559(4) 0.4447(4) 0.5760(3) 0.030(3) Uani 1 0
C36 C 0.5764(6) 0.4217(5) 0.5559(5) 0.020(4) Uani 1 0
O37 O 0.5172(4) 0.4001(3) 0.5854(3) 0.020(3) Uani 1 0
C38 C 0.5470(6) 0.4112(6) 0.4871(5) 0.026(5) Uani 1 0
Cl39 CL 0.59246(18) 0.47548(15) 0.46200(13) 0.0351(12) Uani 1 0
Cl40 CL 0.58105(18) 0.33618(15) 0.43977(14) 0.0355(12) Uani 1 0
O41 O 0.3926(4) 0.3424(3) 0.6368(3) 0.020(3) Uani 1 0
C42 C 0.3365(6) 0.3079(5) 0.6547(4) 0.011(4) Uani 1 0
O43 O 0.3487(4) 0.2761(3) 0.6902(3) 0.021(3) Uani 1 0
C44 C 0.2365(6) 0.3042(6) 0.6325(5) 0.031(4) Uani 1 0
Cl45 CL 0.21856(19) 0.24162(17) 0.55398(16) 0.0515(14) Uani 1 0
Cl46 CL 0.21068(17) 0.37794(15) 0.62853(13) 0.0327(12) Uani 1 0
O47 O 0.3719(4) 0.2725(3) 0.8062(3) 0.023(3) Uani 1 0
C48 C 0.3741(7) 0.2535(5) 0.8526(5) 0.028(4) Uani 1 0
O49 O 0.4242(4) 0.2181(4) 0.8680(3) 0.024(3) Uani 1 0
C50 C 0.3020(10) 0.2773(7) 0.8998(6) 0.061(7) Uani 1 0
Cl51 CL 0.3629(6) 0.3461(4) 0.9680(4) 0.057(4) Uani 0.65 0
CL52 CL 0.2191(5) 0.2145(5) 0.8931(5) 0.141(6) Uani 0.65 0
O53 O 0.5384(4) 0.1426(4) 0.8892(3) 0.027(3) Uani 1 0
C54 C 0.5850(8) 0.0998(6) 0.8949(4) 0.032(5) Uani 1 0
O55 O 0.6569(5) 0.0874(5) 0.8755(4) 0.057(5) Uani 1 0
C56 C 0.5414(7) 0.0585(5) 0.9313(5) 0.031(4) Uani 1 0
Cl57 CL 0.4382(2) 0.01573(19) 0.8875(2) 0.0829(19) Uani 1 0
Cl58 CL 0.6059(2) 0.00521(17) 0.94920(16) 0.0533(15) Uani 1 0
O59 O 0.8135(4) 0.0410(4) 0.8047(3) 0.032(3) Uani 1 0
C60 C 0.8723(6) 0.0198(6) 0.7709(5) 0.022(4) Uani 1 0
O61 O 0.9054(4) 0.0421(3) 0.7313(3) 0.026(3) Uani 1 0
C62 C 0.9138(7) -0.0347(6) 0.7797(5) 0.035(5) Uani 1 0
Cl63 CL 0.85976(19) -0.07549(15) 0.82577(13) 0.0402(13) Uani 1 0
Cl64 CL 1.0285(2) -0.00447(18) 0.81629(16) 0.0541(16) Uani 1 0
O65 O 1.0386(5) 0.1179(4) 0.7032(4) 0.036(4) Uani 1 0
C66 C 1.1019(7) 0.1613(6) 0.7094(5) 0.024(4) Uani 1 0
O67 O 1.1010(4) 0.2220(4) 0.7249(3) 0.025(3) Uani 1 0
C68 C 1.1941(7) 0.1415(5) 0.7003(5) 0.030(5) Uani 1 0
Cl69 CL 1.1975(4) 0.1128(4) 0.6159(3) 0.056(3) Uani 0.65 0
Cl70 CL 1.2184(4) 0.0841(4) 0.7341(4) 0.093(4) Uani 0.65 0
O71 O 1.1095(4) 0.3453(4) 0.7747(3) 0.027(3) Uani 1 0
C72 C 1.1220(6) 0.4036(6) 0.7785(5) 0.026(4) Uani 1 0
O73 O 1.0791(4) 0.4336(3) 0.7505(3) 0.024(3) Uani 1 0
C74 C 1.2022(6) 0.4470(5) 0.8275(5) 0.024(4) Uani 1 0
Cl75 CL 1.30099(16) 0.41659(15) 0.80887(13) 0.0316(11) Uani 1 0
Cl76 CL 1.1783(2) 0.45091(16) 0.90545(13) 0.0455(14) Uani 1 0
O77 O 0.9566(4) 0.3526(3) 0.6205(3) 0.020(3) Uani 1 0
C78 C 0.9902(6) 0.3011(5) 0.6048(5) 0.020(4) Uani 1 0
O79 O 1.0296(4) 0.2768(3) 0.6401(3) 0.019(3) Uani 1 0
C80 C 0.9836(6) 0.2621(5) 0.5331(5) 0.022(4) Uani 1 0
Cl81 CL 0.87608(18) 0.21238(15) 0.51189(13) 0.0402(12) Uani 1 0
Cl82 CL 0.99801(19) 0.30907(16) 0.48409(13) 0.0355(13) Uani 1 0
O83 O 0.9421(4) 0.4769(3) 0.8253(3) 0.020(3) Uani 1 0
C84 C 0.8897(7) 0.4584(6) 0.8570(5) 0.022(4) Uani 1 0
O85 O 0.8323(4) 0.4062(3) 0.8395(3) 0.018(3) Uani 1 0
C86 C 0.8879(6) 0.4993(5) 0.9289(5) 0.027(4) Uani 1 0
Cl87 CL 0.98530(18) 0.55508(14) 0.95989(12) 0.0372(11) Uani 1 0
Cl88 CL 0.79275(18) 0.53888(16) 0.93478(14) 0.0388(13) Uani 1 0
O89 O 0.6949(4) 0.3318(3) 0.8806(3) 0.020(3) Uani 1 0
C90 C 0.6544(7) 0.3290(5) 0.9272(5) 0.024(4) Uani 1 0
O91 O 0.5941(4) 0.2866(3) 0.9306(3) 0.023(3) Uani 1 0
C92 C 0.6889(8) 0.3885(6) 0.9918(5) 0.036(5) Uani 1 0
Cl93 CL 0.6086(2) 0.40573(16) 1.04501(13) 0.0451(14) Uani 1 0
Cl94 CL 0.7837(2) 0.36702(16) 1.02736(14) 0.0570(15) Uani 1 0
O95 O 0.5067(4) 0.2596(3) 0.5499(3) 0.019(3) Uani 1 0
C96 C 0.5588(7) 0.2199(5) 0.5432(5) 0.024(4) Uani 1 0
O97 O 0.6199(4) 0.2144(3) 0.5832(3) 0.015(3) Uani 1 0
C98 C 0.5529(7) 0.1630(5) 0.4780(5) 0.027(4) Uani 1 0
Cl99 CL 0.63982(18) 0.18732(15) 0.43612(13) 0.0330(12) Uani 1 0
Cl100 CL 0.44850(18) 0.14933(15) 0.43202(13) 0.0346(12) Uani 1 0
O101 O 0.7657(4) 0.1402(4) 0.6130(3) 0.026(3) Uani 1 0
C102 C 0.8075(8) 0.0911(6) 0.5921(5) 0.035(5) Uani 1 0
O103 O 0.8718(5) 0.0777(4) 0.6190(3) 0.032(3) Uani 1 0
C104 C 0.7751(9) 0.0413(7) 0.5249(6) 0.061(6) Uani 1 0
Cl105 CL 0.7058(2) -0.02393(16) 0.53596(16) 0.0552(14) Uani 1 0
Cl106 CL 0.7298(2) 0.07033(19) 0.47134(15) 0.0312(15) Uani 0.8 0
O107 O 0.5471(4) 0.4291(3) 0.7324(3) 0.019(3) Uani 1 0
C108 C 0.5275(7) 0.4191(6) 0.7823(5) 0.022(5) Uani 1 0
O109 O 0.4728(4) 0.3753(4) 0.7884(3) 0.026(3) Uani 1 0
C110 C 0.5830(7) 0.4658(5) 0.8483(5) 0.031(5) Uani 1 0
Cl111 CL 0.58843(19) 0.54820(14) 0.85258(13) 0.0372(12) Uani 1 0
Cl112 CL 0.54373(19) 0.45520(16) 0.91602(13) 0.0373(13) Uani 1 0
O113 O 0.4159(4) 0.1676(3) 0.6971(3) 0.023(3) Uani 1 0
C114 C 0.4479(6) 0.1210(5) 0.7049(4) 0.018(4) Uani 1 0
O115 O 0.4927(4) 0.1177(3) 0.7536(3) 0.022(3) Uani 1 0
C116 C 0.4266(6) 0.0582(5) 0.6449(5) 0.024(4) Uani 1 0
Cl117 CL 0.4129(2) -0.01413(15) 0.66415(14) 0.0417(13) Uani 1 0
Cl118 CL 0.5154(2) 0.05680(17) 0.59604(14) 0.0456(15) Uani 1 0
O119 O 0.9635(5) 0.1765(4) 0.8195(3) 0.039(3) Uani 1 0
C120 C 1.0092(17) 0.2333(15) 0.8486(12) 0.046(7) Uiso 0.5 0
O121 O 1.0133(11) 0.2800(10) 0.8335(8) 0.058(5) Uiso 0.5 0
C122 C 1.0507 0.2448 0.9263 0.058 Uiso 0.5 0
CL123 CL 1.0205(7) 0.1761(6) 0.9504(5) 0.029(3) Uiso 0.25 0
CL124 CL 1.1016(7) 0.3078(6) 0.9594(5) 0.035(3) Uiso 0.25 0
P125 P 0.38827(18) 0.29854(15) 0.26900(13) 0.0231(11) Uani 1 0
C126 C 0.3484(6) 0.3254(5) 0.3462(4) 0.021(4) Uani 1 0
C127 C 0.2982(6) 0.3771(6) 0.3625(5) 0.026(5) Uani 1 0
C128 C 0.2696(6) 0.3996(5) 0.4227(5) 0.026(4) Uani 1 0
C129 C 0.2862(7) 0.3684(6) 0.4651(5) 0.038(5) Uani 1 0
C130 C 0.3358(7) 0.3160(6) 0.4506(5) 0.034(5) Uani 1 0
C131 C 0.3645(6) 0.2944(5) 0.3911(5) 0.029(4) Uani 1 0
C132 C 0.2956(7) 0.2891(5) 0.2081(5) 0.024(4) Uani 1 0
C133 C 0.2126(7) 0.2645(6) 0.2183(5) 0.028(5) Uani 1 0
C134 C 0.1406(7) 0.2543(6) 0.1704(6) 0.042(5) Uani 1 0
C135 C 0.1553(8) 0.2708(7) 0.1177(6) 0.043(6) Uani 1 0
C136 C 0.2370(8) 0.2975(7) 0.1086(6) 0.046(6) Uani 1 0
C137 C 0.3102(7) 0.3063(6) 0.1543(5) 0.033(5) Uani 1 0
C138 C 0.4784(6) 0.3575(5) 0.2635(5) 0.025(4) Uani 1 0
C139 C 0.4913(6) 0.4207(6) 0.3080(4) 0.022(4) Uani 1 0
C140 C 0.5594(7) 0.4645(6) 0.2996(5) 0.025(4) Uani 1 0
C141 C 0.6135(7) 0.4470(6) 0.2500(5) 0.034(5) Uani 1 0
C142 C 0.5960(7) 0.3828(6) 0.2060(5) 0.034(5) Uani 1 0
C143 C 0.5311(7) 0.3374(5) 0.2142(5) 0.028(4) Uani 1 0
C144 C 0.4258(7) 0.2219(6) 0.2576(5) 0.028(5) Uani 1 0
C145 C 0.3653(7) 0.1630(6) 0.2322(5) 0.026(5) Uani 1 0
C146 C 0.3903(9) 0.1051(7) 0.2285(6) 0.044(6) Uani 1 0
C147 C 0.4771(10) 0.1022(7) 0.2508(6) 0.049(7) Uani 1 0
C148 C 0.5389(8) 0.1585(7) 0.2748(5) 0.037(6) Uani 1 0
C149 C 0.5138(7) 0.2192(6) 0.2774(5) 0.025(5) Uani 1 0
P150 P 0.78121(18) 0.19060(14) 1.13817(12) 0.0234(11) Uani 1 0
C151 C 0.7837(6) 0.1621(6) 1.2048(5) 0.024(4) Uani 1 0
C152 C 0.7538(7) 0.0967(6) 1.1933(5) 0.033(5) Uani 1 0
C153 C 0.7520(7) 0.0731(6) 1.2434(5) 0.031(5) Uani 1 0
C154 C 0.7788(7) 0.1138(7) 1.3042(5) 0.039(5) Uani 1 0
C155 C 0.8122(7) 0.1785(6) 1.3163(5) 0.030(5) Uani 1 0
C156 C 0.8144(7) 0.2032(6) 1.2678(5) 0.027(5) Uani 1 0
C157 C 0.8370(6) 0.2738(5) 1.1594(4) 0.021(4) Uani 1 0
C158 C 0.8035(6) 0.3233(6) 1.2058(5) 0.028(4) Uani 1 0
C159 C 0.8401(7) 0.3865(6) 1.2172(5) 0.031(5) Uani 1 0
C160 C 0.9082(8) 0.3987(6) 1.1846(6) 0.042(5) Uani 1 0
C161 C 0.9430(7) 0.3501(6) 1.1384(6) 0.041(5) Uani 1 0
C162 C 0.9061(7) 0.2863(6) 1.1276(4) 0.025(4) Uani 1 0
C163 C 0.8379(7) 0.1383(5) 1.0770(5) 0.026(4) Uani 1 0
C164 C 0.9180(7) 0.1227(6) 1.0961(5) 0.033(5) Uani 1 0
C165 C 0.9686(8) 0.0876(6) 1.0498(6) 0.041(6) Uani 1 0
C166 C 0.9368(9) 0.0669(7) 0.9862(6) 0.046(7) Uani 1 0
C167 C 0.8543(8) 0.0809(7) 0.9663(6) 0.044(6) Uani 1 0
C168 C 0.8066(7) 0.1182(6) 1.0119(5) 0.030(5) Uani 1 0
C169 C 0.6683(6) 0.1915(5) 1.1066(5) 0.024(4) Uani 1 0
C170 C 0.6534(6) 0.2285(5) 1.0687(5) 0.023(4) Uani 1 0
C171 C 0.5675(7) 0.2315(5) 1.0455(4) 0.025(4) Uani 1 0
C172 C 0.4971(7) 0.1971(6) 1.0635(5) 0.026(5) Uani 1 0
C173 C 0.5098(7) 0.1599(6) 1.1005(5) 0.030(5) Uani 1 0
C174 C 0.5957(7) 0.1565(5) 1.1234(4) 0.024(4) Uani 1 0
CL175 CL 0.1809(2) 0.50987(17) 0.58191(15) 0.0447(15) Uani 1 0
C176 C 0.1906(7) 0.5755(6) 0.5501(5) 0.031(5) Uani 1 0
CL177 CL 0.1990(2) 0.65106(17) 0.61365(15) 0.0450(14) Uani 1 0
CL178 CL -0.0395(2) 0.07680(19) 0.36796(16) 0.0554(18) Uani 1 0
C179 C 0.0155(9) 0.0360(7) 0.4107(6) 0.053(7) Uani 1 0
CL180 CL 0.0421(3) 0.08175(19) 0.49106(17) 0.0659(19) Uani 1 0
CL181 CL 0.2096(2) 0.1484(2) 0.3653(2) 0.082(2) Uani 1 0
C182 C 0.1320(9) 0.2035(8) 0.3855(7) 0.074(8) Uani 1 0
CL183 CL 0.0639(3) 0.20194(19) 0.3165(2) 0.071(2) Uani 1 0
CL184 CL 0.8085(4) 0.9463(3) 0.0662(3) 0.128(3) Uani 0.9 0
C185 C 0.7416 0.8787 0.0187 0.038 Uiso 1 0
CL186 CL 0.7403(3) 0.8782(2) -0.06457(19) 0.065(2) Uani 0.9 0
O187 O 0.1653(11) 0.4278(9) 0.2012(8) 0.056(5) Uiso 0.5 0
CL51a CL 0.2828(7) 0.2190(5) 0.9434(5) 0.058(5) Uani 0.35 0
CL52a CL 0.3399(13) 0.3107(8) 0.9725(8) 0.067(9) Uani 0.35 0
CL69a CL 1.2181(6) 0.1247(5) 0.7737(5) 0.041(4) Uani 0.35 0
CL70a CL 1.1917(6) 0.0698(6) 0.6347(5) 0.047(5) Uani 0.35 0
Cl105a CL 0.8056(12) 0.0495(9) 0.4657(7) 0.050(8) Uani 0.2 0
C120a CL 0.9142 0.208 0.8658 0.038 Uiso 0.5 0
C122a C 0.9535 0.2627 0.9205 0.038 Uiso 0.5 0
Clb1 CL 0.7379 0.9326 0.0795 0.056 Uiso 0.1 0
Clb2 CL 0.8132 0.8905 -0.0404 0.1648 Uiso 0.1 0
Cla1 CL 1.0246 0.3196 0.8858 0.0354 Uiso 0.5 0
Cla2 CL 0.8902 0.3175 0.9264 0.1132 Uiso 0.175 0
Cla3 CL 1.0214 0.2548 0.9775 0.0119 Uiso 0.25 0
Cla4 CL 1.0197 0.2149 0.9705 0.0728 Uiso 0.25 0
Cla5 CL 0.9241 0.3013 0.9521 0.0993 Uiso 0.175 0
Cla6 CL 0.9936 0.2673 0.9852 0.0493 Uiso 0.25 0
H1 H 1.0408 0.5699 0.6553 0.035 Uiso 1 0
H2 H 0.4835 0.407 0.4812 0.0402 Uiso 1 0
H3 H 0.2015 0.291 0.6609 0.0382 Uiso 1 0
H4 H 0.2712 0.3007 0.8774 0.0717 Uiso 1 0
H5 H 0.5293 0.0886 0.9715 0.0418 Uiso 1 0
H6 H 0.916 -0.0658 0.7381 0.0454 Uiso 1 0
H7 H 1.239 0.1793 0.7187 0.045 Uiso 1 0
H8 H 1.2068 0.4907 0.8259 0.0343 Uiso 1 0
H9 H 1.0286 0.2337 0.5262 0.0411 Uiso 1 0
H10 H 0.8826 0.4691 0.9529 0.0392 Uiso 1 0
H11 H 0.7069 0.4258 0.9801 0.0453 Uiso 1 0
H12 H 0.5631 0.1238 0.4851 0.037 Uiso 1 0
H13 H 0.827 0.0237 0.5072 0.0762 Uiso 1 0
H14 H 0.6419 0.4551 0.8471 0.0376 Uiso 1 0
H15 H 0.3725 0.06 0.6215 0.0367 Uiso 1 0
H16 H 0.2828 0.3978 0.3301 0.0424 Uiso 1 0
H17 H 0.2362 0.4366 0.4355 0.0426 Uiso 1 0
H18 H 0.2644 0.3829 0.5068 0.0447 Uiso 1 0
H19 H 0.3498 0.2968 0.4831 0.0456 Uiso 1 0
H20 H 0.3979 0.2564 0.3795 0.0383 Uiso 1 0
H21 H 0.2043 0.2547 0.2573 0.0426 Uiso 1 0
H22 H 0.0835 0.2344 0.1755 0.0493 Uiso 1 0
H23 H 0.104 0.2629 0.086 0.0533 Uiso 1 0
H24 H 0.2455 0.3123 0.0717 0.0529 Uiso 1 0
H25 H 0.3696 0.3227 0.1498 0.0442 Uiso 1 0
H26 H 0.4558 0.4329 0.3432 0.0308 Uiso 1 0
H27 H 0.5688 0.511 0.329 0.0398 Uiso 1 0
H28 H 0.6617 0.4772 0.2454 0.0392 Uiso 1 0
H29 H 0.6307 0.3696 0.1696 0.0423 Uiso 1 0
H30 H 0.5235 0.2914 0.1861 0.0374 Uiso 1 0
H31 H 0.3044 0.1662 0.2181 0.0379 Uiso 1 0
H32 H 0.3468 0.065 0.2109 0.0582 Uiso 1 0
H33 H 0.4961 0.0597 0.2462 0.0602 Uiso 1 0
H34 H 0.5993 0.1581 0.2917 0.049 Uiso 1 0
H35 H 0.5569 0.2589 0.294 0.0413 Uiso 1 0
H36 H 0.7337 0.067 1.1502 0.0445 Uiso 1 0
H37 H 0.7313 0.0255 1.2347 0.0466 Uiso 1 0
H38 H 0.7744 0.0974 1.3403 0.0486 Uiso 1 0
H39 H 0.8323 0.2065 1.3602 0.0411 Uiso 1 0
H40 H 0.8368 0.2496 1.2774 0.0453 Uiso 1 0
H41 H 0.7551 0.3136 1.2298 0.0382 Uiso 1 0
H42 H 0.8194 0.423 1.2496 0.0444 Uiso 1 0
H43 H 0.9342 0.4456 1.1927 0.0494 Uiso 1 0
H44 H 0.9913 0.3603 1.1142 0.0455 Uiso 1 0
H45 H 0.9294 0.2504 1.0967 0.0374 Uiso 1 0
H46 H 0.9388 0.137 1.142 0.0417 Uiso 1 0
H47 H 1.0252 0.0773 1.0618 0.0549 Uiso 1 0
H48 H 0.9707 0.04 0.9537 0.0613 Uiso 1 0
H49 H 0.8339 0.0677 0.9208 0.0594 Uiso 1 0
H50 H 0.7496 0.129 0.9997 0.0439 Uiso 1 0
H51 H 0.7046 0.2523 1.0586 0.0337 Uiso 1 0
H52 H 0.5562 0.2568 1.0171 0.0386 Uiso 1 0
H53 H 0.4354 0.1986 1.0473 0.0372 Uiso 1 0
H54 H 0.458 0.1354 1.1112 0.0394 Uiso 1 0
H55 H 0.6056 0.1295 1.1508 0.0349 Uiso 1 0
H56 H 0.2409 0.5729 0.5279 0.0497 Uiso 1 0
H57 H 0.1377 0.569 0.5216 0.0497 Uiso 1 0
H58 H -0.022 -0.0043 0.407 0.065 Uiso 1 0
H59 H 0.0691 0.0244 0.3921 0.065 Uiso 1 0
H60 H 0.0962 0.1935 0.4147 0.0972 Uiso 1 0
H61 H 0.1649 0.2471 0.4055 0.0972 Uiso 1 0
H62 H 0.6828 0.8791 0.0313 0.0507 Uiso 1 0
H63 H 0.7638 0.8408 0.0217 0.0507 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 83.6(3) . . no
O17 Mn1 O29 98.2(3) . . no
O17 Mn1 O73 166.5(3) . . no
O17 Mn1 O77 95.3(2) . . no
O17 Mn1 O83 85.2(2) . . no
O18 Mn1 O29 177.9(3) . . no
O18 Mn1 O73 92.7(3) . . no
O18 Mn1 O77 92.0(3) . . no
O18 Mn1 O83 86.6(3) . . no
O29 Mn1 O73 85.4(3) . . no
O29 Mn1 O77 88.9(3) . . no
O29 Mn1 O83 92.4(3) . . no
O73 Mn1 O77 97.8(2) . . no
O73 Mn1 O83 81.6(2) . . no
O77 Mn1 O83 178.5(3) . . no
O13 Mn2 O14 81.8(3) . . no
O13 Mn2 O16 84.3(3) . . no
O13 Mn2 O17 174.7(3) . . no
O13 Mn2 O18 92.6(3) . . no
O13 Mn2 O85 91.0(3) . . no
O14 Mn2 O16 84.7(2) . . no
O14 Mn2 O17 101.0(3) . . no
O14 Mn2 O18 174.3(3) . . no
O14 Mn2 O85 90.6(3) . . no
O16 Mn2 O17 91.4(3) . . no
O16 Mn2 O18 94.3(2) . . no
O16 Mn2 O85 173.7(3) . . no
O17 Mn2 O18 84.6(3) . . no
O17 Mn2 O85 93.5(3) . . no
O18 Mn2 O85 90.0(3) . . no
O13 Mn3 O14 81.0(3) . . no
O13 Mn3 O15 82.6(2) . . no
O13 Mn3 O19 98.9(3) . . no
O13 Mn3 O20 175.5(3) . . no
O13 Mn3 O89 92.3(3) . . no
O14 Mn3 O15 83.7(3) . . no
O14 Mn3 O19 177.5(3) . . no
O14 Mn3 O20 96.0(3) . . no
O14 Mn3 O89 89.6(3) . . no
O15 Mn3 O19 93.8(3) . . no
O15 Mn3 O20 93.7(3) . . no
O15 Mn3 O89 172.1(3) . . no
O19 Mn3 O20 83.9(3) . . no
O19 Mn3 O89 92.9(3) . . no
O20 Mn3 O89 91.1(3) . . no
O19 Mn4 O20 82.7(3) . . no
O19 Mn4 O49 171.2(3) . . no
O19 Mn4 O53 97.1(3) . . no
O19 Mn4 O91 87.0(2) . . no
O19 Mn4 O115 93.2(2) . . no
O20 Mn4 O49 94.4(3) . . no
O20 Mn4 O53 178.0(3) . . no
O20 Mn4 O91 87.2(3) . . no
O20 Mn4 O115 93.2(3) . . no
O49 Mn4 O53 85.5(3) . . no
O49 Mn4 O91 84.5(3) . . no
O49 Mn4 O115 95.2(3) . . no
O53 Mn4 O91 90.8(3) . . no
O53 Mn4 O115 88.8(3) . . no
O91 Mn4 O115 179.6(3) . . no
O21 Mn5 O22 83.3(3) . . no
O21 Mn5 O37 94.2(3) . . no
O21 Mn5 O41 177.0(3) . . no
O21 Mn5 O95 86.9(2) . . no
O21 Mn5 O107 89.7(2) . . no
O22 Mn5 O37 171.3(3) . . no
O22 Mn5 O41 95.8(3) . . no
O22 Mn5 O95 84.2(3) . . no
O22 Mn5 O107 92.7(3) . . no
O37 Mn5 O41 86.2(3) . . no
O37 Mn5 O95 87.3(3) . . no
O37 Mn5 O107 95.6(3) . . no
O41 Mn5 O95 90.2(2) . . no
O41 Mn5 O107 93.2(2) . . no
O95 Mn5 O107 175.7(2) . . no
O14 Mn6 O15 83.7(3) . . no
O14 Mn6 O16 82.8(2) . . no
O14 Mn6 O21 93.3(3) . . no
O14 Mn6 O22 90.6(2) . . no
O14 Mn6 O97 175.8(3) . . no
O15 Mn6 O16 80.6(3) . . no
O15 Mn6 O21 176.6(3) . . no
O15 Mn6 O22 96.8(3) . . no
O15 Mn6 O97 92.5(3) . . no
O16 Mn6 O21 97.4(3) . . no
O16 Mn6 O22 173.1(3) . . no
O16 Mn6 O97 94.7(2) . . no
O21 Mn6 O22 84.9(3) . . no
O21 Mn6 O97 90.4(3) . . no
O22 Mn6 O97 91.7(3) . . no
O13 Mn7 O15 82.5(2) . . no
O13 Mn7 O16 84.1(3) . . no
O13 Mn7 O23 91.5(3) . . no
O13 Mn7 O24 94.1(3) . . no
O13 Mn7 O101 173.8(3) . . no
O15 Mn7 O16 80.7(3) . . no
O15 Mn7 O23 173.5(3) . . no
O15 Mn7 O24 98.4(3) . . no
O15 Mn7 O101 93.0(3) . . no
O16 Mn7 O23 96.2(3) . . no
O16 Mn7 O24 178.1(3) . . no
O16 Mn7 O101 91.1(3) . . no
O23 Mn7 O24 84.5(3) . . no
O23 Mn7 O101 92.8(3) . . no
O24 Mn7 O101 90.7(3) . . no
O23 Mn8 O24 82.9(3) . . no
O23 Mn8 O61 173.9(3) . . no
O23 Mn8 O65 95.2(3) . . no
O23 Mn8 O103 86.3(3) . . no
O23 Mn8 O119 94.2(3) . . no
O24 Mn8 O61 95.7(3) . . no
O24 Mn8 O65 176.4(3) . . no
O24 Mn8 O103 89.3(3) . . no
O24 Mn8 O119 96.0(3) . . no
O61 Mn8 O65 85.8(3) . . no
O61 Mn8 O103 87.8(3) . . no
O61 Mn8 O119 91.9(3) . . no
O65 Mn8 O103 87.6(3) . . no
O65 Mn8 O119 87.1(3) . . no
O103 Mn8 O119 174.7(3) . . no
O17 Mn9 O21 91.9(3) . . no
O17 Mn9 O25 95.7(2) . . no
O17 Mn9 O26 90.9(2) . . no
O17 Mn9 O31 91.3(3) . . no
O17 Mn9 O35 177.6(3) . . no
O21 Mn9 O25 87.6(2) . . no
O21 Mn9 O26 99.5(3) . . no
O21 Mn9 O31 171.3(3) . . no
O21 Mn9 O35 88.2(3) . . no
O25 Mn9 O26 170.2(3) . . no
O25 Mn9 O31 84.1(3) . . no
O25 Mn9 O35 86.7(3) . . no
O26 Mn9 O31 88.5(3) . . no
O26 Mn9 O35 86.7(3) . . no
O31 Mn9 O35 88.9(3) . . no
O18 Mn10 O23 94.5(3) . . no
O18 Mn10 O67 170.0(3) . . no
O18 Mn10 O71 89.4(3) . . no
O18 Mn10 O79 94.7(3) . . no
O18 Mn10 O121 92.9(5) . . no
O23 Mn10 O67 95.5(3) . . no
O23 Mn10 O71 171.6(3) . . no
O23 Mn10 O79 94.2(3) . . no
O23 Mn10 O121 94.5(5) . . no
O67 Mn10 O71 80.6(3) . . no
O67 Mn10 O79 85.7(3) . . no
O67 Mn10 O121 85.2(5) . . no
O71 Mn10 O79 92.9(3) . . no
O71 Mn10 O121 77.9(5) . . no
O79 Mn10 O121 168.0(5) . . no
O19 Mn11 O24 92.7(3) . . no
O19 Mn11 O27 95.3(3) . . no
O19 Mn11 O28 85.5(3) . . no
O19 Mn11 O55 89.1(3) . . no
O19 Mn11 O59 174.0(3) . . no
O24 Mn11 O27 86.1(3) . . no
O24 Mn11 O28 98.2(3) . . no
O24 Mn11 O55 170.7(3) . . no
O24 Mn11 O59 91.3(3) . . no
O27 Mn11 O28 175.5(4) . . no
O27 Mn11 O55 84.6(3) . . no
O27 Mn11 O59 89.4(3) . . no
O28 Mn11 O55 91.0(4) . . no
O28 Mn11 O59 89.4(3) . . no
O55 Mn11 O59 87.7(3) . . no
O20 Mn12 O22 94.7(3) . . no
O20 Mn12 O43 173.1(3) . . no
O20 Mn12 O47 91.3(3) . . no
O20 Mn12 O109 93.4(3) . . no
O20 Mn12 O113 93.6(3) . . no
O22 Mn12 O43 91.8(3) . . no
O22 Mn12 O47 170.0(3) . . no
O22 Mn12 O109 88.7(3) . . no
O22 Mn12 O113 97.8(3) . . no
O43 Mn12 O47 82.5(3) . . no
O43 Mn12 O109 89.2(3) . . no
O43 Mn12 O113 83.1(3) . . no
O47 Mn12 O109 83.0(3) . . no
O47 Mn12 O113 89.7(3) . . no
O109 Mn12 O113 170.0(3) . . no
CL52a Cl51 C50 58.1(16) . . no
CL51a CL52 C50 72.2(8) . . no
CL70a Cl69 C68 69.7(7) . . no
CL69a Cl70 CL70a 130.4(10) . . no
CL69a Cl70 C68 77.8(9) . . no
CL70a Cl70 C68 52.7(5) . . no
Cl105a Cl106 C104 58.4(8) . . no
Cla3 CL123 Cla4 10.8(4) . . no
Cla3 CL123 Cla6 12.55(10) . . no
Cla3 CL123 C122 41.3(3) . . no
Cla3 CL123 C122a 40.4(3) . . no
Cla4 CL123 Cla6 13.3(5) . . no
Cla4 CL123 C122 51.7(7) . . no
Cla4 CL123 C122a 48.4(7) . . no
Cla6 CL123 C122 49.5(3) . . no
Cla6 CL123 C122a 36.5(2) . . no
C122 CL123 C122a 38.8(2) . . no
Cla1 CL124 Cla3 96.7(5) . . no
Cla1 CL124 Cla4 101.4(5) . . no
Cla1 CL124 Cla6 89.7(4) . . no
Cla1 CL124 C122 75.0(5) . . no
Cla1 CL124 C122a 52.0(3) . . no
Cla3 CL124 Cla4 16.08(15) . . no
Cla3 CL124 Cla6 14.81(10) . . no
Cla3 CL124 C122 43.3(3) . . no
Cla3 CL124 C122a 44.7(3) . . no
Cla4 CL124 Cla6 30.77(19) . . no
Cla4 CL124 C122 34.4(3) . . no
Cla4 CL124 C122a 51.9(3) . . no
Cla6 CL124 C122 52.4(4) . . no
Cla6 CL124 C122a 39.3(2) . . no
C122 CL124 C122a 41.4(3) . . no
Clb1 CL184 Clb2 108.4(3) . . no
Clb1 CL184 C185 59.4(2) . . no
Clb2 CL184 C185 52.10(14) . . no
Clb2 CL186 C185 70.6(2) . . no
CL52 CL51a CL52a 103.7(10) . . no
CL52 CL51a C50 61.9(7) . . no
CL52 CL51a H63 105.1(7) . 2_666 no
CL52a CL51a C50 48.3(7) . . no
CL52a CL51a H63 138.7(7) . 2_666 no
C50 CL51a H63 166.3(9) . 2_666 no
Cl51 CL52a CL51a 156(2) . . no
Cl51 CL52a C50 94(2) . . no
CL51a CL52a C50 62.0(8) . . no
Cl70 CL69a C68 68.7(8) . . no
Cl70 CL69a H7 88.6(9) . . no
C68 CL69a H7 28.9(4) . . no
Cl69 CL70a Cl70 121.8(8) . . no
Cl69 CL70a C68 72.3(8) . . no
Cl70 CL70a C68 51.8(5) . . no
Cl106 Cl105a C104 73.9(11) . . no
Cl106 Cl105a H13 113.7(13) . . no
C104 Cl105a H13 40.2(8) . . no
Cla2 C120a Cla5 22.502(2) . . no
Cla2 C120a O28 85.7(4) . . no
Cla2 C120a O119 140.0(3) . . no
Cla2 C120a O121 73.3(4) . . no
Cla2 C120a C120 92.4(10) . . no
Cla2 C120a C122 81.029(5) . . no
Cla2 C120a C122a 39.784(4) . . no
Cla5 C120a O28 86.3(4) . . no
Cla5 C120a O119 140.4(3) . . no
Cla5 C120a O121 79.3(4) . . no
Cla5 C120a C120 90.0(9) . . no
Cla5 C120a C122 63.481(5) . . no
Cla5 C120a C122a 21.016(3) . . no
O28 C120a O119 132.4(5) . . no
O28 C120a O121 155.2(6) . . no
O28 C120a C120 174.6(10) . . no
O28 C120a C122 126.2(3) . . no
O28 C120a C122a 102.2(4) . . no
O119 C120a O121 66.7(5) . . no
O119 C120a C120 50.7(9) . . no
O119 C120a C122 83.2(3) . . no
O119 C120a C122a 121.5(3) . . no
O121 C120a C120 26.4(11) . . no
O121 C120a C122 64.2(4) . . no
O121 C120a C122a 69.9(4) . . no
C120 C120a C122 48.5(9) . . no
C120 C120a C122a 73.3(9) . . no
C122 C120a C122a 42.583(3) . . no
CL184 Clb1 C185 77.9(2) . . no
CL184 Clb1 H62 115.2(2) . . no
C185 Clb1 H62 38.182(5) . . no
CL184 Clb2 CL186 106.8(2) . . no
CL184 Clb2 C185 46.62(15) . . no
CL186 Clb2 C185 72.5(2) . . no
CL124 Cla1 Cla2 98.7(3) . . no
CL124 Cla1 Cla5 76.1(3) . . no
CL124 Cla1 O121 122.0(10) . . no
CL124 Cla1 C120 87.5(9) . . no
CL124 Cla1 C122 39.5(3) . . no
CL124 Cla1 C122a 71.6(3) . . no
Cla2 Cla1 Cla5 23.3160(10) . . no
Cla2 Cla1 O121 106.3(8) . . no
Cla2 Cla1 C120 92.2(8) . . no
Cla2 Cla1 C122 86.515(5) . . no
Cla2 Cla1 C122a 43.518(4) . . no
Cla5 Cla1 O121 113.7(9) . . no
Cla5 Cla1 C120 85.5(8) . . no
Cla5 Cla1 C122 65.200(5) . . no
Cla5 Cla1 C122a 27.840(2) . . no
O121 Cla1 C120 41.1(11) . . no
O121 Cla1 C122 90.4(10) . . no
O121 Cla1 C122a 92.2(10) . . no
C120 Cla1 C122 50.4(9) . . no
C120 Cla1 C122a 58.3(8) . . no
C122 Cla1 C122a 44.630(5) . . no
C120a Cla2 Cla1 69.801(4) . . no
C120a Cla2 Cla5 70.170(7) . . no
C120a Cla2 C122a 34.788(4) . . no
Cla1 Cla2 Cla5 77.960(7) . . no
Cla1 Cla2 C122a 56.510(5) . . no
Cla5 Cla2 C122a 39.783(4) . . no
CL123 Cla3 CL124 121.6(5) . . no
CL123 Cla3 Cla4 10.6(4) . . no
CL123 Cla3 Cla5 124.3(4) . . no
CL123 Cla3 Cla6 126.3(4) . . no
CL123 Cla3 C122 76.3(4) . . no
CL123 Cla3 C122a 99.8(4) . . no
CL124 Cla3 Cla4 128.5(4) . . no
CL124 Cla3 Cla5 89.6(4) . . no
CL124 Cla3 Cla6 108.8(4) . . no
CL124 Cla3 C122 54.4(4) . . no
CL124 Cla3 C122a 86.9(4) . . no
Cla4 Cla3 Cla5 127.668(5) . . no
Cla4 Cla3 Cla6 121.967(4) . . no
Cla4 Cla3 C122 86.530(3) . . no
Cla4 Cla3 C122a 107.064(4) . . no
Cla5 Cla3 Cla6 34.903(5) . . no
Cla5 Cla3 C122 91.823(6) . . no
Cla5 Cla3 C122a 31.479(2) . . no
Cla6 Cla3 C122 126.724(3) . . no
Cla6 Cla3 C122a 63.878(7) . . no
C122 Cla3 C122a 64.990(8) . . no
CL123 Cla4 CL124 129.0(8) . . no
CL123 Cla4 Cla3 158.7(8) . . no
CL123 Cla4 Cla6 157.7(8) . . no
CL123 Cla4 C122 101.5(8) . . no
CL123 Cla4 C122a 114.2(8) . . no
CL124 Cla4 Cla3 35.4(3) . . no
CL124 Cla4 Cla6 57.3(3) . . no
CL124 Cla4 C122 34.5(3) . . no
CL124 Cla4 C122a 63.5(3) . . no
Cla3 Cla4 Cla6 22.142(3) . . no
Cla3 Cla4 C122 57.761(5) . . no
Cla3 Cla4 C122a 50.066(5) . . no
Cla6 Cla4 C122 73.676(6) . . no
Cla6 Cla4 C122a 45.885(5) . . no
C122 Cla4 C122a 50.070(6) . . no
C120a Cla5 Cla1 72.457(7) . . no
C120a Cla5 Cla2 87.328(8) . . no
C120a Cla5 Cla3 77.063(7) . . no
C120a Cla5 Cla6 84.440(8) . . no
C120a Cla5 C122 58.815(5) . . no
C120a Cla5 C122a 28.605(3) . . no
Cla1 Cla5 Cla2 78.724(8) . . no
Cla1 Cla5 Cla3 82.063(7) . . no
Cla1 Cla5 Cla6 91.860(8) . . no
Cla1 Cla5 C122 55.249(5) . . no
Cla1 Cla5 C122a 57.874(6) . . no
Cla2 Cla5 Cla3 158.191(2) . . no
Cla2 Cla5 Cla6 169.0300 . . no
Cla2 Cla5 C122 128.033(6) . . no
Cla2 Cla5 C122a 106.645(8) . . no
Cla3 Cla5 Cla6 10.8610(10) . . no
Cla3 Cla5 C122 30.180(4) . . no
Cla3 Cla5 C122a 53.517(6) . . no
Cla6 Cla5 C122 41.040(5) . . no
Cla6 Cla5 C122a 63.094(7) . . no
C122 Cla5 C122a 30.410(2) . . no
CL123 Cla6 CL124 95.5(5) . . no
CL123 Cla6 Cla3 41.2(3) . . no
CL123 Cla6 Cla4 9.0(3) . . no
CL123 Cla6 Cla5 127.2(3) . . no
CL123 Cla6 C122 58.4(3) . . no
CL123 Cla6 C122a 90.8(3) . . no
CL124 Cla6 Cla3 56.3(4) . . no
CL124 Cla6 Cla4 91.9(4) . . no
CL124 Cla6 Cla5 95.0(4) . . no
CL124 Cla6 C122 45.6(3) . . no
CL124 Cla6 C122a 83.1(3) . . no
Cla3 Cla6 Cla4 35.891(2) . . no
Cla3 Cla6 Cla5 134.236(6) . . no
Cla3 Cla6 C122 37.578(3) . . no
Cla3 Cla6 C122a 97.264(6) . . no
Cla4 Cla6 Cla5 135.908(4) . . no
Cla4 Cla6 C122 59.508(3) . . no
Cla4 Cla6 C122a 98.540(4) . . no
Cla5 Cla6 C122 96.659(8) . . no
Cla5 Cla6 C122a 39.781(3) . . no
C122 Cla6 C122a 61.543(8) . . no
C126 P125 C132 108.2(5) . . no
C126 P125 C138 110.9(5) . . no
C126 P125 C144 108.0(5) . . no
C132 P125 C138 109.5(5) . . no
C132 P125 C144 110.0(5) . . no
C138 P125 C144 110.2(5) . . no
C151 P150 C157 112.5(5) . . no
C151 P150 C163 107.9(5) . . no
C151 P150 C169 112.1(5) . . no
C157 P150 C163 108.1(5) . . no
C157 P150 C169 105.5(5) . . no
C163 P150 C169 110.6(5) . . no
Mn2 O13 Mn3 98.2(3) . . no
Mn2 O13 Mn7 94.8(3) . . no
Mn3 O13 Mn7 96.8(3) . . no
Mn2 O14 Mn3 98.9(3) . . no
Mn2 O14 Mn6 96.1(3) . . no
Mn3 O14 Mn6 94.7(3) . . no
Mn3 O15 Mn6 95.9(3) . . no
Mn3 O15 Mn7 96.9(3) . . no
Mn6 O15 Mn7 99.8(3) . . no
Mn2 O16 Mn6 95.4(2) . . no
Mn2 O16 Mn7 95.3(3) . . no
Mn6 O16 Mn7 98.7(3) . . no
Mn1 O17 Mn2 96.6(3) . . no
Mn1 O17 Mn9 125.5(3) . . no
Mn2 O17 Mn9 130.7(3) . . no
Mn1 O18 Mn2 94.2(3) . . no
Mn1 O18 Mn10 125.3(3) . . no
Mn2 O18 Mn10 134.2(4) . . no
Mn3 O19 Mn4 97.6(3) . . no
Mn3 O19 Mn11 129.7(3) . . no
Mn4 O19 Mn11 128.3(4) . . no
Mn3 O20 Mn4 94.5(3) . . no
Mn3 O20 Mn12 133.0(3) . . no
Mn4 O20 Mn12 125.7(3) . . no
Mn5 O21 Mn6 96.8(3) . . no
Mn5 O21 Mn9 127.3(4) . . no
Mn6 O21 Mn9 130.3(3) . . no
Mn5 O22 Mn6 94.2(3) . . no
Mn5 O22 Mn12 125.3(3) . . no
Mn6 O22 Mn12 134.3(4) . . no
Mn7 O23 Mn8 93.2(3) . . no
Mn7 O23 Mn10 132.9(4) . . no
Mn8 O23 Mn10 123.1(3) . . no
Mn7 O24 Mn8 97.5(3) . . no
Mn7 O24 Mn11 130.5(3) . . no
Mn8 O24 Mn11 122.1(3) . . no
Mn11 O28 C120a 111.9(6) . . no
Mn1 O29 C30 134.5(7) . . no
Mn9 O31 C30 131.5(7) . . no
Mn9 O35 C36 128.8(7) . . no
Mn5 O37 C36 131.8(7) . . no
Mn5 O41 C42 130.3(7) . . no
Mn12 O43 C42 131.8(7) . . no
Mn12 O47 C48 131.6(7) . . no
Mn4 O49 C48 127.8(7) . . no
Mn4 O53 C54 134.9(7) . . no
Mn11 O55 C54 131.6(8) . . no
Mn11 O59 C60 132.1(8) . . no
Mn8 O61 C60 132.4(7) . . no
Mn8 O65 C66 128.1(7) . . no
Mn10 O67 C66 134.4(7) . . no
Mn10 O71 C72 129.8(7) . . no
Mn1 O73 C72 126.8(7) . . no
Mn1 O77 C78 124.4(6) . . no
Mn10 O79 C78 129.7(6) . . no
Mn1 O83 C84 120.2(7) . . no
Mn2 O85 C84 124.4(6) . . no
Mn3 O89 C90 124.3(7) . . no
Mn4 O91 C90 118.3(6) . . no
Mn5 O95 C96 119.2(6) . . no
Mn6 O97 C96 122.7(6) . . no
Mn7 O101 C102 124.3(7) . . no
Mn8 O103 C102 120.6(7) . . no
Mn5 O107 C108 118.6(7) . . no
Mn12 O109 C108 130.6(6) . . no
Mn12 O113 C114 130.5(6) . . no
Mn4 O115 C114 124.9(7) . . no
Mn8 O119 C120a 123.7(4) . . no
Mn8 O119 C120 131.4(14) . . no
C120a O119 C120 74.6(12) . . no
Mn10 O121 C120a 121.8(8) . . no
Mn10 O121 Cla1 138.3(15) . . no
Mn10 O121 C120 124.1(18) . . no
C120a O121 Cla1 92.1(10) . . no
C120a O121 C120 37.2(15) . . no
Cla1 O121 C120 98(2) . . no
O29 C30 O31 128.9(11) . . no
O29 C30 C32 115.6(9) . . no
O31 C30 C32 115.5(10) . . no
Cl33 C32 Cl34 110.4(6) . . no
Cl33 C32 C30 113.4(7) . . no
Cl33 C32 H1 109.1(8) . . no
Cl34 C32 C30 108.3(6) . . no
Cl34 C32 H1 107.3(8) . . no
C30 C32 H1 108.3(10) . . no
O35 C36 O37 127.8(10) . . no
O35 C36 C38 117.4(10) . . no
O37 C36 C38 114.5(8) . . no
Cl39 C38 Cl40 109.9(5) . . no
Cl39 C38 C36 112.9(8) . . no
Cl39 C38 H2 108.9(9) . . no
Cl40 C38 C36 107.1(8) . . no
Cl40 C38 H2 108.9(8) . . no
C36 C38 H2 109.1(9) . . no
O41 C42 O43 128.7(9) . . no
O41 C42 C44 118.5(9) . . no
O43 C42 C44 112.8(9) . . no
Cl45 C44 Cl46 110.9(6) . . no
Cl45 C44 C42 104.4(7) . . no
Cl45 C44 H3 109.8(8) . . no
Cl46 C44 C42 112.4(7) . . no
Cl46 C44 H3 110.0(8) . . no
C42 C44 H3 109.2(9) . . no
O47 C48 O49 130.3(10) . . no
O47 C48 C50 114.6(11) . . no
O49 C48 C50 115.1(11) . . no
Cl51 C50 CL52 134.2(9) . . no
Cl51 C50 CL51a 97.1(8) . . no
Cl51 C50 CL52a 27.5(7) . . no
Cl51 C50 C48 104.9(9) . . no
Cl51 C50 H4 100.4(11) . . no
CL52 C50 CL51a 45.9(5) . . no
CL52 C50 CL52a 108.7(10) . . no
CL52 C50 C48 111.4(9) . . no
CL52 C50 H4 100.1(12) . . no
CL51a C50 CL52a 69.7(9) . . no
CL51a C50 C48 107.7(10) . . no
CL51a C50 H4 142.3(13) . . no
CL52a C50 C48 114.8(12) . . no
CL52a C50 H4 121.0(14) . . no
C48 C50 H4 99.7(11) . . no
O53 C54 O55 129.9(11) . . no
O53 C54 C56 112.5(10) . . no
O55 C54 C56 117.6(11) . . no
Cl57 C56 Cl58 110.7(6) . . no
Cl57 C56 C54 108.8(8) . . no
Cl57 C56 H5 108.1(8) . . no
Cl58 C56 C54 115.5(8) . . no
Cl58 C56 H5 107.1(9) . . no
C54 C56 H5 106.4(9) . . no
O59 C60 O61 126.8(11) . . no
O59 C60 C62 118.7(10) . . no
O61 C60 C62 114.3(9) . . no
Cl63 C62 Cl64 108.5(6) . . no
Cl63 C62 C60 116.1(8) . . no
Cl63 C62 H6 108.1(9) . . no
Cl64 C62 C60 109.0(8) . . no
Cl64 C62 H6 107.4(9) . . no
C60 C62 H6 107.5(10) . . no
O65 C66 O67 128.1(10) . . no
O65 C66 C68 118.1(10) . . no
O67 C66 C68 113.7(9) . . no
Cl69 C68 Cl70 111.9(7) . . no
Cl69 C68 CL69a 144.8(8) . . no
Cl69 C68 CL70a 38.1(5) . . no
Cl69 C68 C66 104.8(8) . . no
Cl69 C68 H7 107.8(9) . . no
Cl70 C68 CL69a 33.5(4) . . no
Cl70 C68 CL70a 75.5(7) . . no
Cl70 C68 C66 114.5(8) . . no
Cl70 C68 H7 107.6(9) . . no
CL69a C68 CL70a 109.0(8) . . no
CL69a C68 C66 100.1(8) . . no
CL69a C68 H7 86.0(8) . . no
CL70a C68 C66 111.9(8) . . no
CL70a C68 H7 131.5(10) . . no
C66 C68 H7 110.0(10) . . no
O71 C72 O73 130.1(10) . . no
O71 C72 C74 115.4(10) . . no
O73 C72 C74 114.4(10) . . no
Cl75 C74 Cl76 112.0(6) . . no
Cl75 C74 C72 111.1(7) . . no
Cl75 C74 H8 109.0(7) . . no
Cl76 C74 C72 108.0(7) . . no
Cl76 C74 H8 108.0(7) . . no
C72 C74 H8 108.6(9) . . no
O77 C78 O79 128.5(9) . . no
O77 C78 C80 116.9(9) . . no
O79 C78 C80 114.6(9) . . no
Cl81 C80 Cl82 110.5(5) . . no
Cl81 C80 C78 106.7(6) . . no
Cl81 C80 H9 108.4(9) . . no
Cl82 C80 C78 114.9(8) . . no
Cl82 C80 H9 107.8(8) . . no
C78 C80 H9 108.4(9) . . no
O83 C84 O85 128.6(9) . . no
O83 C84 C86 120.2(10) . . no
O85 C84 C86 111.2(9) . . no
Cl87 C86 Cl88 111.6(6) . . no
Cl87 C86 C84 111.6(7) . . no
Cl87 C86 H10 108.9(7) . . no
Cl88 C86 C84 107.6(7) . . no
Cl88 C86 H10 109.1(7) . . no
C84 C86 H10 108.0(9) . . no
O89 C90 O91 130.3(9) . . no
O89 C90 C92 112.9(9) . . no
O91 C90 C92 116.7(9) . . no
Cl93 C92 Cl94 110.7(6) . . no
Cl93 C92 C90 113.1(8) . . no
Cl93 C92 H11 109.8(9) . . no
Cl94 C92 C90 106.5(8) . . no
Cl94 C92 H11 109.2(9) . . no
C90 C92 H11 107.3(9) . . no
O95 C96 O97 130.8(9) . . no
O95 C96 C98 119.2(9) . . no
O97 C96 C98 110.0(9) . . no
Cl99 C98 Cl100 110.1(6) . . no
Cl99 C98 C96 105.6(7) . . no
Cl99 C98 H12 109.8(8) . . no
Cl100 C98 C96 112.2(7) . . no
Cl100 C98 H12 109.0(8) . . no
C96 C98 H12 110.1(9) . . no
O101 C102 O103 128.3(10) . . no
O101 C102 C104 117.8(11) . . no
O103 C102 C104 113.9(12) . . no
Cl105 C104 Cl106 114.0(8) . . no
Cl105 C104 Cl105a 130.7(10) . . no
Cl105 C104 C102 106.8(9) . . no
Cl105 C104 H13 106.6(11) . . no
Cl106 C104 Cl105a 47.7(9) . . no
Cl106 C104 C102 116.5(11) . . no
Cl106 C104 H13 105.6(10) . . no
Cl105a C104 C102 122.4(12) . . no
Cl105a C104 H13 58.3(10) . . no
C102 C104 H13 106.6(12) . . no
O107 C108 O109 129.3(10) . . no
O107 C108 C110 116.9(10) . . no
O109 C108 C110 113.7(10) . . no
Cl111 C110 Cl112 111.1(6) . . no
Cl111 C110 C108 109.6(8) . . no
Cl111 C110 H14 107.9(8) . . no
Cl112 C110 C108 114.2(8) . . no
Cl112 C110 H14 107.2(8) . . no
C108 C110 H14 106.6(9) . . no
O113 C114 O115 129.9(9) . . no
O113 C114 C116 112.4(9) . . no
O115 C114 C116 117.7(9) . . no
Cl117 C116 Cl118 110.0(6) . . no
Cl117 C116 C114 113.1(7) . . no
Cl117 C116 H15 108.1(8) . . no
Cl118 C116 C114 107.8(7) . . no
Cl118 C116 H15 109.2(8) . . no
C114 C116 H15 108.6(9) . . no
C120a C120 Cla1 105.5(14) . . no
C120a C120 O119 54.7(11) . . no
C120a C120 O121 116(2) . . no
C120a C120 C122 87.4(13) . . no
C120a C120 C122a 48.9(7) . . no
Cla1 C120 O119 155(2) . . no
Cla1 C120 O121 41.4(13) . . no
Cla1 C120 C122 76.9(11) . . no
Cla1 C120 C122a 65.4(9) . . no
O119 C120 O121 129(3) . . no
O119 C120 C122 113(2) . . no
O119 C120 C122a 101.8(17) . . no
O121 C120 C122 117(2) . . no
O121 C120 C122a 99(2) . . no
C122 C120 C122a 52.9(7) . . no
CL123 C122 CL124 132.4(6) . . no
CL123 C122 C120a 82.2(3) . . no
CL123 C122 Cla1 154.7(3) . . no
CL123 C122 Cla3 62.4(3) . . no
CL123 C122 Cla4 26.8(3) . . no
CL123 C122 Cla5 100.6(3) . . no
CL123 C122 Cla6 72.1(3) . . no
CL123 C122 C120 113.5(11) . . no
CL123 C122 C122a 96.1(3) . . no
CL124 C122 C120a 134.9(5) . . no
CL124 C122 Cla1 65.5(5) . . no
CL124 C122 Cla3 82.3(4) . . no
CL124 C122 Cla4 111.1(5) . . no
CL124 C122 Cla5 84.4(4) . . no
CL124 C122 Cla6 82.0(4) . . no
CL124 C122 C120 114.1(11) . . no
CL124 C122 C122a 101.7(5) . . no
C120a C122 Cla1 73.903(5) . . no
C120a C122 Cla3 95.150(8) . . no
C120a C122 Cla4 89.068(7) . . no
C120a C122 Cla5 57.704(7) . . no
C120a C122 Cla6 84.390(8) . . no
C120a C122 C120 44.1(9) . . no
C120a C122 C122a 37.747(5) . . no
Cla1 C122 Cla3 111.048(5) . . no
Cla1 C122 Cla4 142.077(4) . . no
Cla1 C122 Cla5 59.551(4) . . no
Cla1 C122 Cla6 97.034(6) . . no
Cla1 C122 C120 52.6(10) . . no
Cla1 C122 C122a 59.695(2) . . no
Cla3 C122 Cla4 35.709(5) . . no
Cla3 C122 Cla5 57.997(3) . . no
Cla3 C122 Cla6 15.6970(10) . . no
Cla3 C122 C120 136.7(8) . . no
Cla3 C122 C122a 71.019(5) . . no
Cla4 C122 Cla5 82.640(6) . . no
Cla4 C122 Cla6 46.815(6) . . no
Cla4 C122 C120 130.6(10) . . no
Cla4 C122 C122a 86.018(5) . . no
Cla5 C122 Cla6 42.300(3) . . no
Cla5 C122 C120 82.9(9) . . no
Cla5 C122 C122a 20.062(2) . . no
Cla6 C122 C120 122.6(8) . . no
Cla6 C122 C122a 56.134(5) . . no
C120 C122 C122a 66.6(8) . . no
P125 C126 C127 120.2(8) . . no
P125 C126 C131 121.2(8) . . no
C127 C126 C131 118.5(9) . . no
C126 C127 C128 120.7(11) . . no
C126 C127 H16 119.6(9) . . no
C128 C127 H16 119.7(11) . . no
C127 C128 C129 119.3(10) . . no
C127 C128 H17 121.9(12) . . no
C129 C128 H17 118.8(11) . . no
C128 C129 C130 121.8(10) . . no
C128 C129 H18 119.6(13) . . no
C130 C129 H18 118.6(13) . . no
C129 C130 C131 118.6(11) . . no
C129 C130 H19 119.6(11) . . no
C131 C130 H19 121.8(12) . . no
C126 C131 C130 121.0(11) . . no
C126 C131 H20 119.5(10) . . no
C130 C131 H20 119.5(12) . . no
P125 C132 C133 117.1(8) . . no
P125 C132 C137 120.4(8) . . no
C133 C132 C137 122.5(10) . . no
C132 C133 C134 118.1(11) . . no
C132 C133 H21 120.4(10) . . no
C134 C133 H21 121.5(11) . . no
C133 C134 C135 119.1(11) . . no
C133 C134 H22 118.9(13) . . no
C135 C134 H22 121.9(13) . . no
C134 C135 C136 122.9(11) . . no
C134 C135 H23 116.4(13) . . no
C136 C135 H23 120.6(13) . . no
C135 C136 C137 119.2(11) . . no
C135 C136 H24 121.8(12) . . no
C137 C136 H24 118.9(12) . . no
C132 C137 C136 118.1(10) . . no
C132 C137 H25 118.4(11) . . no
C136 C137 H25 123.6(12) . . no
P125 C138 C139 119.5(8) . . no
P125 C138 C143 117.8(8) . . no
C139 C138 C143 122.7(10) . . no
C138 C139 C140 116.7(9) . . no
C138 C139 H26 121.1(11) . . no
C140 C139 H26 122.1(10) . . no
C139 C140 C141 122.9(10) . . no
C139 C140 H27 119.3(10) . . no
C141 C140 H27 117.8(11) . . no
C140 C141 C142 117.6(10) . . no
C140 C141 H28 122.4(11) . . no
C142 C141 H28 120.0(10) . . no
C141 C142 C143 121.0(10) . . no
C141 C142 H29 119.8(11) . . no
C143 C142 H29 119.2(11) . . no
C138 C143 C142 118.9(10) . . no
C138 C143 H30 120.4(10) . . no
C142 C143 H30 120.7(10) . . no
P125 C144 C145 120.4(9) . . no
P125 C144 C149 120.5(9) . . no
C145 C144 C149 119.0(11) . . no
C144 C145 C146 121.4(11) . . no
C144 C145 H31 117.4(11) . . no
C146 C145 H31 121.2(12) . . no
C145 C146 C147 120.0(12) . . no
C145 C146 H32 119.7(13) . . no
C147 C146 H32 120.3(14) . . no
C146 C147 C148 120.3(13) . . no
C146 C147 H33 119.9(15) . . no
C148 C147 H33 119.6(15) . . no
C147 C148 C149 120.0(11) . . no
C147 C148 H34 122.1(15) . . no
C149 C148 H34 117.9(14) . . no
C144 C149 C148 119.2(11) . . no
C144 C149 H35 120.5(12) . . no
C148 C149 H35 120.3(11) . . no
P150 C151 C152 118.2(8) . . no
P150 C151 C156 122.6(9) . . no
C152 C151 C156 119.2(11) . . no
C151 C152 C153 120.2(10) . . no
C151 C152 H36 120.9(12) . . no
C153 C152 H36 118.9(12) . . no
C152 C153 C154 120.0(11) . . no
C152 C153 H37 119.9(11) . . no
C154 C153 H37 120.1(12) . . no
C153 C154 C155 120.6(11) . . no
C153 C154 H38 119.9(13) . . no
C155 C154 H38 119.5(12) . . no
C154 C155 C156 120.6(10) . . no
C154 C155 H39 119.1(12) . . no
C156 C155 H39 120.3(13) . . no
C151 C156 C155 119.4(11) . . no
C151 C156 H40 121.1(11) . . no
C155 C156 H40 119.5(11) . . no
P150 C157 C158 118.2(8) . . no
P150 C157 C162 119.3(8) . . no
C158 C157 C162 122.4(10) . . no
C157 C158 C159 118.0(10) . . no
C157 C158 H41 121.7(11) . . no
C159 C158 H41 120.3(11) . . no
C158 C159 C160 119.3(11) . . no
C158 C159 H42 121.2(12) . . no
C160 C159 H42 119.5(13) . . no
C159 C160 C161 123.6(12) . . no
C159 C160 H43 118.7(12) . . no
C161 C160 H43 117.6(13) . . no
C160 C161 C162 116.8(11) . . no
C160 C161 H44 122.1(13) . . no
C162 C161 H44 121.1(12) . . no
C157 C162 C161 119.8(10) . . no
C157 C162 H45 120.4(11) . . no
C161 C162 H45 119.8(11) . . no
P150 C163 C164 117.6(8) . . no
P150 C163 C168 121.8(8) . . no
C164 C163 C168 120.4(10) . . no
C163 C164 C165 119.7(10) . . no
C163 C164 H46 119.2(10) . . no
C165 C164 H46 121.1(11) . . no
C164 C165 C166 119.7(11) . . no
C164 C165 H47 121.2(12) . . no
C166 C165 H47 119.1(12) . . no
C165 C166 C167 121.2(11) . . no
C165 C166 H48 119.9(13) . . no
C167 C166 H48 118.8(12) . . no
C166 C167 C168 118.8(11) . . no
C166 C167 H49 120.1(11) . . no
C168 C167 H49 120.8(12) . . no
C163 C168 C167 120.1(10) . . no
C163 C168 H50 118.9(10) . . no
C167 C168 H50 120.9(10) . . no
P150 C169 C170 119.9(8) . . no
P150 C169 C174 119.9(9) . . no
C170 C169 C174 120.2(10) . . no
C169 C170 C171 121.0(10) . . no
C169 C170 H51 118.0(10) . . no
C171 C170 H51 121.0(11) . . no
C170 C171 C172 117.5(11) . . no
C170 C171 H52 121.6(11) . . no
C172 C171 H52 120.9(11) . . no
C171 C172 C173 122.7(10) . . no
C171 C172 H53 118.6(12) . . no
C173 C172 H53 118.6(11) . . no
C172 C173 C174 119.8(10) . . no
C172 C173 H54 120.0(11) . . no
C174 C173 H54 120.2(12) . . no
C169 C174 C173 118.7(10) . . no
C169 C174 H55 121.0(11) . . no
C173 C174 H55 120.3(10) . . no
CL175 C176 CL177 109.5(6) . . no
CL175 C176 H56 108.0(9) . . no
CL175 C176 H57 106.8(9) . . no
CL177 C176 H56 111.5(9) . . no
CL177 C176 H57 110.0(9) . . no
H56 C176 H57 110.9(10) . . no
CL178 C179 CL180 112.9(8) . . no
CL178 C179 H58 109.2(11) . . no
CL178 C179 H59 109.3(11) . . no
CL180 C179 H58 108.7(11) . . no
CL180 C179 H59 109.0(11) . . no
H58 C179 H59 107.4(13) . . no
CL181 C182 CL183 111.8(8) . . no
CL181 C182 H60 109.6(15) . . no
CL181 C182 H61 107.9(10) . . no
CL183 C182 H60 109.7(11) . . no
CL183 C182 H61 108.3(15) . . no
H60 C182 H61 109.5(13) . . no
CL184 C185 CL186 107.6(3) . . no
CL184 C185 Clb1 42.7(2) . . no
CL184 C185 Clb2 81.3(2) . . no
CL184 C185 H62 110.0(2) . . no
CL184 C185 H63 110.0(2) . . no
CL186 C185 Clb1 130.66(14) . . no
CL186 C185 Clb2 36.90(12) . . no
CL186 C185 H62 109.99(12) . . no
CL186 C185 H63 109.76(14) . . no
Clb1 C185 Clb2 120.564(7) . . no
Clb1 C185 H62 68.131(4) . . no
Clb1 C185 H63 117.220(7) . . no
Clb2 C185 H62 145.242(2) . . no
Clb2 C185 H63 96.150(5) . . no
H62 C185 H63 109.459(4) . . no
CL123 C122a CL124 74.9(4) . . no
CL123 C122a C120a 82.3(2) . . no
CL123 C122a Cla1 120.3(2) . . no
CL123 C122a Cla2 156.3(2) . . no
CL123 C122a Cla3 39.8(2) . . no
CL123 C122a Cla4 17.4(2) . . no
CL123 C122a Cla5 125.7(2) . . no
CL123 C122a Cla6 52.7(2) . . no
CL123 C122a C120 83.8(10) . . no
CL123 C122a C122 45.0(2) . . no
CL124 C122a C120a 132.4(3) . . no
CL124 C122a Cla1 56.4(3) . . no
CL124 C122a Cla2 112.3(3) . . no
CL124 C122a Cla3 48.3(3) . . no
CL124 C122a Cla4 64.6(3) . . no
CL124 C122a Cla5 96.5(3) . . no
CL124 C122a Cla6 57.6(3) . . no
CL124 C122a C120 78.4(9) . . no
CL124 C122a C122 36.9(3) . . no
C120a C122a Cla1 105.162(8) . . no
C120a C122a Cla2 105.428(7) . . no
C120a C122a Cla3 122.087(7) . . no
C120a C122a Cla4 99.455(9) . . no
C120a C122a Cla5 130.379(6) . . no
C120a C122a Cla6 131.827(6) . . no
C120a C122a C120 57.8(9) . . no
C120a C122a C122 99.670(6) . . no
Cla1 C122a Cla2 79.972(8) . . no
Cla1 C122a Cla3 104.674(7) . . no
Cla1 C122a Cla4 117.683(7) . . no
Cla1 C122a Cla5 94.286(8) . . no
Cla1 C122a Cla6 111.604(6) . . no
Cla1 C122a C120 56.4(10) . . no
Cla1 C122a C122 75.675(6) . . no
Cla2 C122a Cla3 127.937(4) . . no
Cla2 C122a Cla4 144.357(4) . . no
Cla2 C122a Cla5 33.571(4) . . no
Cla2 C122a Cla6 110.608(4) . . no
Cla2 C122a C120 119.5(9) . . no
Cla2 C122a C122 148.746(2) . . no
Cla3 C122a Cla4 22.870(2) . . no
Cla3 C122a Cla5 95.004(8) . . no
Cla3 C122a Cla6 18.858(2) . . no
Cla3 C122a C120 104.1(9) . . no
Cla3 C122a C122 43.991(4) . . no
Cla4 C122a Cla5 111.114(8) . . no
Cla4 C122a Cla6 35.575(3) . . no
Cla4 C122a C120 95.3(9) . . no
Cla4 C122a C122 43.912(3) . . no
Cla5 C122a Cla6 77.125(7) . . no
Cla5 C122a C120 148.0(10) . . no
Cla5 C122a C122 129.528(4) . . no
Cla6 C122a C120 122.8(9) . . no
Cla6 C122a C122 62.323(3) . . no
C120 C122a C122 60.5(8) . . no
CL69a H7 C68 65.1(7) . . no
Cl105a H13 C104 81.4(11) . . no
Clb1 H62 C185 73.687(6) . . no
CL51a H63 C185 129.6(3) 2_666 . 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 1.860(6) . no
Mn1 O18 1.875(7) . no
Mn1 O29 1.928(7) . no
Mn1 O73 1.989(6) . no
Mn1 O77 2.205(6) . no
Mn1 O83 2.270(6) . no
Mn2 O13 1.943(7) . no
Mn2 O14 1.895(6) . no
Mn2 O16 1.881(6) . no
Mn2 O17 1.822(7) . no
Mn2 O18 1.876(6) . no
Mn2 O85 1.970(6) . no
Mn3 O13 1.920(6) . no
Mn3 O14 1.948(7) . no
Mn3 O15 1.888(6) . no
Mn3 O19 1.804(7) . no
Mn3 O20 1.865(6) . no
Mn3 O89 1.965(6) . no
Mn4 O19 1.842(6) . no
Mn4 O20 1.871(7) . no
Mn4 O49 1.971(7) . no
Mn4 O53 1.924(8) . no
Mn4 O91 2.239(6) . no
Mn4 O115 2.189(6) . no
Mn5 O21 1.852(6) . no
Mn5 O22 1.896(7) . no
Mn5 O37 1.953(7) . no
Mn5 O41 1.960(6) . no
Mn5 O95 2.219(6) . no
Mn5 O107 2.213(6) . no
Mn6 O14 1.905(6) . no
Mn6 O15 1.928(7) . no
Mn6 O16 1.940(6) . no
Mn6 O21 1.830(7) . no
Mn6 O22 1.861(6) . no
Mn6 O97 1.950(6) . no
Mn7 O13 1.891(6) . no
Mn7 O15 1.923(6) . no
Mn7 O16 1.941(6) . no
Mn7 O23 1.889(6) . no
Mn7 O24 1.814(7) . no
Mn7 O101 1.970(6) . no
Mn8 O23 1.908(7) . no
Mn8 O24 1.854(6) . no
Mn8 O61 1.960(8) . no
Mn8 O65 2.009(7) . no
Mn8 O103 2.181(7) . no
Mn8 O119 2.114(7) . no
Mn9 O17 2.083(6) . no
Mn9 O21 2.095(6) . no
Mn9 O25 2.207(6) . no
Mn9 O26 2.209(7) . no
Mn9 O31 2.156(7) . no
Mn9 O35 2.143(7) . no
Mn10 O18 1.858(6) . no
Mn10 O23 1.873(6) . no
Mn10 O67 1.955(7) . no
Mn10 O71 1.963(7) . no
Mn10 O79 2.109(6) . no
Mn10 O121 2.194(18) . no
Mn11 O19 2.107(7) . no
Mn11 O24 2.094(6) . no
Mn11 O27 2.223(7) . no
Mn11 O28 2.174(9) . no
Mn11 O55 2.168(8) . no
Mn11 O59 2.184(8) . no
Mn12 O20 1.871(6) . no
Mn12 O22 1.876(6) . no
Mn12 O43 1.971(7) . no
Mn12 O47 1.966(7) . no
Mn12 O109 2.144(7) . no
Mn12 O113 2.141(7) . no
Cl33 C32 1.742(10) . no
Cl34 C32 1.785(10) . no
Cl39 C38 1.763(12) . no
Cl40 C38 1.780(11) . no
Cl45 C44 1.797(10) . no
Cl46 C44 1.730(12) . no
Cl51 CL52a 0.852(17) . no
Cl51 C50 1.838(16) . no
CL52 CL51a 1.395(12) . no
CL52 C50 1.713(16) . no
Cl57 C56 1.766(10) . no
Cl58 C56 1.727(12) . no
Cl63 C62 1.747(12) . no
Cl64 C62 1.819(11) . no
Cl69 CL70a 1.144(12) . no
Cl69 C68 1.767(12) . no
Cl70 CL69a 1.020(10) . no
Cl70 CL70a 2.118(14) . no
Cl70 C68 1.720(13) . no
Cl75 C74 1.726(10) . no
Cl76 C74 1.762(11) . no
Cl81 C80 1.792(10) . no
Cl82 C80 1.731(12) . no
Cl87 C86 1.743(10) . no
Cl88 C86 1.755(11) . no
Cl93 C92 1.733(11) . no
Cl94 C92 1.775(12) . no
Cl99 C98 1.789(11) . no
Cl100 C98 1.762(10) . no
Cl105 C104 1.766(13) . no
Cl106 Cl105a 1.281(18) . no
Cl106 C104 1.665(15) . no
Cl111 C110 1.765(11) . no
Cl112 C110 1.723(11) . no
Cl117 C116 1.763(12) . no
Cl118 C116 1.777(10) . no
CL123 Cla3 1.620(12) . no
CL123 Cla4 0.817(11) . no
CL123 Cla6 1.984(12) . no
CL123 C122 1.776(12) . no
CL123 C122a 2.496(12) . no
CL123 C122a 2.496(12) . no
CL124 Cla1 2.043(12) . no
CL124 Cla3 1.742(12) . no
CL124 Cla4 2.351(12) . no
CL124 Cla6 1.980(11) . no
CL124 C122 1.428(12) . no
CL124 C122a 2.329(11) . no
CL175 C176 1.792(13) . no
CL177 C176 1.763(11) . no
CL178 C179 1.736(15) . no
CL180 C179 1.719(12) . no
CL181 C182 1.751(14) . no
CL183 C182 1.774(16) . no
CL184 Clb1 1.161(6) . no
CL184 Clb2 2.277(5) . no
CL184 C185 1.675(5) . no
CL186 Clb2 1.157(4) . no
CL186 C185 1.838(4) . no
CL186 C185 1.838(4) . no
CL51a CL52a 1.964(19) . no
CL51a C50 1.848(18) . no
CL51a H63 1.825(10) 2_666 no
CL52a C50 1.56(2) . no
CL69a C68 1.804(15) . no
CL69a H7 1.985(11) . no
CL70a C68 1.740(14) . no
Cl105a C104 1.48(2) . no
Cl105a H13 1.270(18) . no
C120a Cla2 2.4044(2) . no
C120a Cla5 2.2643(2) . no
C120a Cla5 2.2643(2) . no
C120a O28 1.530(9) . no
C120a O119 1.352(7) . no
C120a O121 2.366(19) . no
C120a C120 1.60(3) . no
C120a C122 2.2917(2) . no
C120a C122a 1.42312(12) . no
Clb1 C185 1.47493(13) . no
Clb1 H62 1.42620(12) . no
Clb2 C185 1.81806(15) . no
Cla1 Cla2 2.2825(2) . no
Cla1 Cla5 2.27626(18) . no
Cla1 O121 1.180(17) . no
Cla1 C120 1.77(3) . no
Cla1 C122 2.16948(19) . no
Cla1 C122a 1.93313(14) . no
Cla2 Cla5 0.92121(7) . no
Cla2 C122a 1.59611(14) . no
Cla3 Cla4 0.83192(10) . no
Cla3 Cla5 2.03366(16) . no
Cla3 Cla6 0.53484(5) . no
Cla3 C122 1.20557(12) . no
Cla3 C122a 1.64139(13) . no
Cla4 Cla6 1.20386(12) . no
Cla4 C122 1.42270(11) . no
Cla4 C122a 2.04637(14) . no
Cla5 Cla6 1.62412(12) . no
Cla5 Cla6 1.62412(12) . no
Cla5 C122 2.3969(2) . no
Cla5 C122 2.3969(2) . no
Cla5 C122a 1.06600(8) . no
Cla6 C122 1.58448(13) . no
Cla6 C122a 1.48566(15) . no
P125 C126 1.783(9) . no
P125 C132 1.824(10) . no
P125 C138 1.807(11) . no
P125 C144 1.774(12) . no
P150 C151 1.782(11) . no
P150 C157 1.809(10) . no
P150 C163 1.796(10) . no
P150 C169 1.810(10) . no
O29 C30 1.202(12) . no
O31 C30 1.283(11) . no
O35 C36 1.242(10) . no
O37 C36 1.282(12) . no
O41 C42 1.242(11) . no
O43 C42 1.228(11) . no
O47 C48 1.228(13) . no
O49 C48 1.252(13) . no
O53 C54 1.268(13) . no
O55 C54 1.222(12) . no
O59 C60 1.233(10) . no
O61 C60 1.241(11) . no
O65 C66 1.235(11) . no
O67 C66 1.256(12) . no
O71 C72 1.240(13) . no
O73 C72 1.247(12) . no
O77 C78 1.241(11) . no
O79 C78 1.239(11) . no
O83 C84 1.215(12) . no
O85 C84 1.282(12) . no
O89 C90 1.249(11) . no
O91 C90 1.250(12) . no
O95 C96 1.219(11) . no
O97 C96 1.283(11) . no
O101 C102 1.277(13) . no
O103 C102 1.222(13) . no
O107 C108 1.243(12) . no
O109 C108 1.241(12) . no
O113 C114 1.233(11) . no
O115 C114 1.263(11) . no
O119 C120 1.28(3) . no
O121 C120 1.17(3) . no
C30 C32 1.535(14) . no
C32 H1 0.946(9) . no
C36 C38 1.491(14) . no
C38 H2 0.951(10) . no
C42 C44 1.546(12) . no
C44 H3 0.944(10) . no
C48 C50 1.573(15) . no
C50 H4 0.957(15) . no
C54 C56 1.523(14) . no
C56 H5 0.957(10) . no
C60 C62 1.472(15) . no
C62 H6 0.950(10) . no
C66 C68 1.515(13) . no
C68 H7 0.961(10) . no
C72 C74 1.559(12) . no
C74 H8 0.962(11) . no
C78 C80 1.522(12) . no
C80 H9 0.959(10) . no
C84 C86 1.548(13) . no
C86 H10 0.975(11) . no
C90 C92 1.588(13) . no
C92 H11 0.952(12) . no
C96 C98 1.550(12) . no
C98 H12 0.949(11) . no
C102 C104 1.530(14) . no
C104 H13 0.964(14) . no
C108 C110 1.591(14) . no
C110 H14 0.948(10) . no
C114 C116 1.544(13) . no
C116 H15 0.952(9) . no
C120 C122 1.72(3) . no
C120 C122 1.72(3) . no
C120 C122a 1.81(2) . no
C122 C122a 1.57302(16) . no
C126 C127 1.396(14) . no
C126 C131 1.398(15) . no
C127 C128 1.375(13) . no
C127 H16 0.996(12) . no
C128 C129 1.357(15) . no
C128 H17 0.976(10) . no
C129 C130 1.400(16) . no
C129 H18 0.965(10) . no
C130 C131 1.362(13) . no
C130 H19 0.970(12) . no
C131 H20 0.990(11) . no
C132 C133 1.373(13) . no
C132 C137 1.388(14) . no
C133 C134 1.413(14) . no
C133 H21 0.970(11) . no
C134 C135 1.356(16) . no
C134 H22 0.952(11) . no
C135 C136 1.363(16) . no
C135 H23 0.972(11) . no
C136 C137 1.401(15) . no
C136 H24 0.985(12) . no
C137 H25 0.954(11) . no
C138 C139 1.386(13) . no
C138 C143 1.379(12) . no
C139 C140 1.391(14) . no
C139 H26 0.959(9) . no
C140 C141 1.390(13) . no
C140 H27 0.996(11) . no
C141 C142 1.399(15) . no
C141 H28 0.961(11) . no
C142 C143 1.381(14) . no
C142 H29 0.972(10) . no
C143 H30 0.979(10) . no
C144 C145 1.413(14) . no
C144 C149 1.389(13) . no
C145 C146 1.342(16) . no
C145 H31 0.972(10) . no
C146 C147 1.390(17) . no
C146 H32 0.981(13) . no
C147 C148 1.383(17) . no
C147 H33 0.977(14) . no
C148 C149 1.406(16) . no
C148 H34 0.967(11) . no
C149 H35 0.970(12) . no
C151 C152 1.382(14) . no
C151 C156 1.396(13) . no
C152 C153 1.371(15) . no
C152 H36 0.963(11) . no
C153 C154 1.348(14) . no
C153 H37 1.001(12) . no
C154 C155 1.376(16) . no
C154 H38 0.981(11) . no
C155 C156 1.354(15) . no
C155 H39 0.967(10) . no
C156 H40 0.979(12) . no
C157 C158 1.390(13) . no
C157 C162 1.352(13) . no
C158 C159 1.364(15) . no
C158 H41 0.977(10) . no
C159 C160 1.349(16) . no
C159 H42 0.977(11) . no
C160 C161 1.387(15) . no
C160 H43 1.007(12) . no
C161 C162 1.378(15) . no
C161 H44 0.984(11) . no
C162 H45 0.972(10) . no
C163 C164 1.373(14) . no
C163 C168 1.391(13) . no
C164 C165 1.393(14) . no
C164 H46 0.978(10) . no
C165 C166 1.362(15) . no
C165 H47 0.954(11) . no
C166 C167 1.399(16) . no
C166 H48 0.982(12) . no
C167 C168 1.374(14) . no
C167 H49 0.968(12) . no
C168 H50 0.966(10) . no
C169 C170 1.370(14) . no
C169 C174 1.410(13) . no
C170 C171 1.385(13) . no
C170 H51 0.965(10) . no
C171 C172 1.392(14) . no
C171 H52 0.984(11) . no
C172 C173 1.351(15) . no
C172 H53 0.988(10) . no
C173 C174 1.385(14) . no
C173 H54 0.986(11) . no
C174 H55 0.992(10) . no
C176 H56 0.930(10) . no
C176 H57 0.954(10) . no
C179 H58 0.967(15) . no
C179 H59 0.957(13) . no
C182 H60 0.934(18) . no
C182 H61 0.966(14) . no
C185 H62 0.94999(10) . no
C185 H63 0.95001(9) . no
