#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320255.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_4320255
loop_
_publ_author_name
'Mònica Soler'
'Pau Artus'
'Kirsten Folting'
'John C. Huffman'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
 Single-Molecule Magnets: Preparation and Properties of Mixed-Carboxylate
 Complexes [Mn12O12(O2CR)8(O2CR')8(H2O)4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4902
_journal_page_last               4912
_journal_paper_doi               10.1021/ic0104048
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C65 H106 Cl18 Mn12 O48'
_chemical_formula_weight         2952.93
_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                103.916(2)
_cell_angle_beta                 104.504(3)
_cell_angle_gamma                94.232(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7620(8)
_cell_length_b                   16.2456(8)
_cell_length_c                   23.82180
_cell_measurement_temperature    108.
_cell_volume                     5673.6(4)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      108.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40973
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.6096
_diffrn_reflns_theta_min         3.47613
_exptl_absorpt_coefficient_mu    1.7909
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.34
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000000014(6)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.0252
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         45490
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.5193
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.04F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                15789
_reflns_number_total             25781
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic0104048_1.cif
_cod_data_source_block           MSC99051
_cod_original_cell_volume        5673.5(4)
_cod_database_code               4320255
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
_atom_site_disorder_assembly
MN1 MN 0.83275(5) 0.97046(4) 0.29719(3) 0.0267(3) Uani 1 0 .
MN2 MN 0.75637(5) 0.79955(4) 0.25884(3) 0.0229(3) Uani 1 0 .
MN3 MN 0.68216(5) 0.61632(4) 0.22241(3) 0.0239(3) Uani 1 0 .
MN4 MN 0.60767(5) 0.44547(5) 0.18698(3) 0.0298(3) Uani 1 0 .
MN5 MN 0.92222(5) 0.64525(4) 0.13088(3) 0.0268(3) Uani 1 0 .
MN6 MN 0.86166(5) 0.67042(4) 0.23272(3) 0.0229(3) Uani 1 0 .
MN7 MN 0.79309(5) 0.69685(4) 0.33904(3) 0.0236(3) Uani 1 0 .
MN8 MN 0.72795(5) 0.71380(5) 0.43889(3) 0.0293(3) Uani 1 0 .
MN9 MN 0.91404(5) 0.85360(4) 0.19126(3) 0.0256(3) Uani 1 0 .
MN10 MN 0.76134(5) 0.90205(4) 0.40418(3) 0.0264(3) Uani 1 0 .
MN11 MN 0.63976(5) 0.53083(5) 0.33403(3) 0.0330(3) Uani 1 0 .
MN12 MN 0.77522(5) 0.47810(4) 0.12824(3) 0.0281(3) Uani 1 0 .
O13 O 0.69215(19) 0.71916(18) 0.28603(13) 0.0237(12) Uani 1 0 .
O14 O 0.74920(19) 0.69728(18) 0.19713(12) 0.0216(12) Uani 1 0 .
O15 O 0.85707(19) 0.75979(18) 0.30061(13) 0.0233(12) Uani 1 0 .
O16 O 0.7950(2) 0.60631(18) 0.27017(13) 0.0230(12) Uani 1 0 .
O17 O 0.8282(2) 0.87103(19) 0.23432(13) 0.0266(12) Uani 1 0 .
O18 O 0.7715(2) 0.89254(18) 0.32569(13) 0.0241(12) Uani 1 0 .
O19 O 0.7777(2) 0.78588(19) 0.40080(13) 0.0263(12) Uani 1 0 .
O20 O 0.7258(2) 0.62821(19) 0.36833(13) 0.0262(13) Uani 1 0 .
O21 O 0.6244(2) 0.54292(18) 0.25508(13) 0.0260(12) Uani 1 0 .
O22 O 0.6839(2) 0.51777(19) 0.16337(13) 0.0279(12) Uani 1 0 .
O23 O 0.8519(2) 0.58256(18) 0.16458(13) 0.0245(12) Uani 1 0 .
O24 O 0.9149(2) 0.73799(18) 0.19531(13) 0.0249(12) Uani 1 0 .
O25 O 0.6146(2) 0.8759(2) 0.36743(15) 0.0396(15) Uani 1 0 .
O26 O 0.9020(2) 0.94533(19) 0.44831(13) 0.0302(13) Uani 1 0 .
O27 O 0.7143(2) 0.5191(2) 0.04712(14) 0.0422(15) Uani 1 0 .
O28 O 0.9203(2) 0.9710(2) 0.18345(14) 0.0328(14) Uani 1 0 .
C29 C 0.9183(3) 1.0411(3) 0.2190(2) 0.032(2) Uani 1 0 .
O30 O 0.8861(2) 1.04971(19) 0.26406(14) 0.0302(13) Uani 1 0 .
C31 C 0.9570(3) 1.1218(3) 0.2088(2) 0.035(2) Uani 1 0 .
C32 C 1.0530(4) 1.1519(3) 0.2479(3) 0.043(2) Uani 1 0 .
C33 C 1.0875(4) 1.2302(4) 0.2312(3) 0.059(3) Uani 1 0 .
C34 C 1.1112(4) 1.0803(4) 0.2327(3) 0.065(3) Uani 1 0 .
C35 C 1.0618(4) 1.1729(4) 0.3138(3) 0.063(3) Uani 1 0 .
O36 O 1.0072(2) 0.8480(2) 0.15130(14) 0.0333(14) Uani 1 0 .
C37 C 1.0338(3) 0.7900(3) 0.1182(2) 0.035(2) Uani 1 0 .
O38 O 1.0030(2) 0.7097(2) 0.10265(14) 0.0341(14) Uani 1 0 .
C39 C 1.1086(4) 0.8136(4) 0.0938(2) 0.045(2) Uani 1 0 .
C40 C 1.2012(4) 0.8185(4) 0.1365(3) 0.054(3) Uani 1 0 .
C41 C 1.2183(4) 0.8926(5) 0.1917(3) 0.085(4) Uani 1 0 .
C42 C 1.2688(4) 0.8332(5) 0.1027(3) 0.091(4) Uani 1 0 .
C43 C 1.2087(5) 0.7385(6) 0.1565(4) 0.108(5) Uani 1 0 .
O44 O 0.8638(2) 0.4327(2) 0.09135(15) 0.0378(15) Uani 1 0 .
C45 C 0.9202(4) 0.4640(3) 0.0697(2) 0.034(2) Uani 1 0 .
O46 O 0.9367(2) 0.5440(2) 0.07265(14) 0.0299(14) Uani 1 0 .
C47 C 0.9708(4) 0.4026(3) 0.0394(2) 0.035(2) Uani 1 0 .
C48 C 1.0566(4) 0.3930(4) 0.0800(3) 0.043(3) Uani 1 0 .
C49 C 1.0939(5) 0.3174(4) 0.0479(3) 0.058(3) Uani 1 0 .
C50 C 1.1254(4) 0.4757(4) 0.0923(3) 0.059(3) Uani 1 0 .
C51 C 1.0507(5) 0.3834(5) 0.1398(3) 0.068(4) Uani 1 0 .
O52 O 0.5901(2) 0.3470(2) 0.11841(15) 0.0359(14) Uani 1 0 .
C53 C 0.6392(3) 0.3223(3) 0.0858(2) 0.032(2) Uani 1 0 .
O54 O 0.7062(2) 0.3661(2) 0.08358(14) 0.0361(14) Uani 1 0 .
C55 C 0.6176(4) 0.2309(3) 0.0479(2) 0.042(2) Uani 1 0 .
C56 C 0.6767(4) 0.1694(3) 0.0779(3) 0.046(3) Uani 1 0 .
C57 C 0.6698(6) 0.1769(4) 0.1414(3) 0.075(4) Uani 1 0 .
C58 C 0.6388(5) 0.0775(4) 0.0369(3) 0.072(4) Uani 1 0 .
C59 C 0.7736(5) 0.1910(4) 0.0800(3) 0.064(3) Uani 1 0 .
O60 O 0.5653(2) 0.4227(2) 0.30940(15) 0.0459(16) Uani 1 0 .
C61 C 0.5169(4) 0.3715(3) 0.2585(3) 0.044(2) Uani 1 0 .
O62 O 0.5203(2) 0.3776(2) 0.20795(15) 0.0401(15) Uani 1 0 .
C63 C 0.4570(4) 0.2990(4) 0.2642(3) 0.058(3) Uani 1 0 .
C64 C 0.3846(4) 0.2489(4) 0.2110(3) 0.060(3) Uani 1 0 .
C65 C 0.3217(5) 0.3083(6) 0.1902(4) 0.126(5) Uani 1 0 .
C66 C 0.3335(5) 0.1842(5) 0.2319(3) 0.084(3) Uani 1 0 .
C67 C 0.4184(6) 0.2017(5) 0.1597(4) 0.115(5) Uani 1 0 .
O68 O 0.6869(3) 0.6338(2) 0.47856(15) 0.0452(17) Uani 1 0 .
C69 C 0.6713(5) 0.5538(4) 0.4639(3) 0.052(3) Uani 1 0 .
O70 O 0.6609(3) 0.5051(2) 0.41155(15) 0.0432(16) Uani 1 0 .
C71 C 0.6722(7) 0.5094(4) 0.5139(3) 0.108(5) Uani 1 0 .
C72 C 0.7031(11) 0.5471(10) 0.5714(7) 0.065(4) Uiso 0.5 0 .
C73 C 0.7390(12) 0.6232(6) 0.6037(4) 0.303(11) Uani 1 0 .
C74 C 0.6717(7) 0.4857(6) 0.6068(3) 0.152(6) Uani 1 0 .
C75 C 0.5950(10) 0.5968(9) 0.5665(6) 0.066(4) Uiso 0.5 0 .
O76 O 0.7432(2) 0.9212(2) 0.48376(14) 0.0357(14) Uani 1 0 .
C77 C 0.7418(3) 0.8815(3) 0.5227(2) 0.035(2) Uani 1 0 .
O78 O 0.7408(2) 0.8007(2) 0.51252(14) 0.0382(15) Uani 1 0 .
C79 C 0.7383(4) 0.9302(3) 0.5836(2) 0.038(2) Uani 1 0 .
C80 C 0.6455(5) 0.9332(5) 0.5876(3) 0.080(4) Uani 1 0 .
C81 C 0.6499(5) 0.9848(4) 0.6523(3) 0.063(3) Uani 1 0 .
C82 C 0.6068(9) 0.8411(8) 0.5828(7) 0.264(10) Uani 1 0 .
C83 C 0.5975(8) 0.9784(11) 0.5452(4) 0.196(11) Uani 1 0 .
O84 O 0.8307(2) 1.0693(2) 0.36124(14) 0.0336(14) Uani 1 0 .
C85 C 0.7814(3) 1.0805(3) 0.3969(2) 0.032(2) Uani 1 0 .
O86 O 0.7453(2) 1.0229(2) 0.41326(14) 0.0325(14) Uani 1 0 .
C87 C 0.7642(4) 1.1702(3) 0.4201(2) 0.038(2) Uani 1 0 .
C88 C 0.6884(4) 1.1970(3) 0.3769(3) 0.046(3) Uani 1 0 .
C89 C 0.6083(4) 1.1340(4) 0.3574(3) 0.060(3) Uani 1 0 .
C90 C 0.7172(5) 1.2083(4) 0.3216(3) 0.062(3) Uani 1 0 .
C91 C 0.6727(5) 1.2852(4) 0.4129(3) 0.063(3) Uani 1 0 .
O92 O 0.7166(2) 0.4031(2) 0.24158(16) 0.0412(15) Uani 1 0 .
C93 C 0.7964(4) 0.4218(3) 0.2457(3) 0.045(3) Uani 1 0 .
O94 O 0.8324(3) 0.4283(2) 0.20332(16) 0.0532(18) Uani 1 0 .
C95 C 0.8654(4) 0.4366(4) 0.3054(3) 0.048(3) Uani 1 0 .
CL96 CL 0.81978(11) 0.45642(10) 0.36683(6) 0.0520(7) Uani 1 0 .
CL97 CL 0.92385(11) 0.34772(10) 0.30526(7) 0.0576(7) Uani 1 0 .
O98 O 1.0190(2) 0.8963(2) 0.27558(14) 0.0309(13) Uani 1 0 .
C99 C 1.0125(3) 0.9051(3) 0.3275(2) 0.0299(19) Uani 1 0 .
O100 O 0.9618(2) 0.94914(19) 0.35224(14) 0.0287(13) Uani 1 0 .
C101 C 1.0656(3) 0.8501(3) 0.3637(2) 0.033(2) Uani 1 0 .
CL102 CL 1.10160(10) 0.90098(9) 0.44143(6) 0.0424(6) Uani 1 0 .
CL103 CL 1.15750(9) 0.81816(9) 0.33743(6) 0.0407(6) Uani 1 0 .
O104 O 0.9737(2) 0.64438(19) 0.27571(13) 0.0250(12) Uani 1 0 .
C105 C 1.0348(3) 0.6238(3) 0.2508(2) 0.033(2) Uani 1 0 .
O106 O 1.0356(2) 0.6196(2) 0.19843(15) 0.0314(14) Uani 1 0 .
C107 C 1.1141(3) 0.5997(3) 0.2934(2) 0.037(2) Uani 1 0 .
CL108 CL 1.21035(9) 0.60618(11) 0.26779(7) 0.0557(7) Uani 1 0 .
CL109 CL 1.08444(10) 0.49517(9) 0.29764(7) 0.0507(6) Uani 1 0 .
O110 O 0.9034(2) 0.6767(2) 0.38791(14) 0.0318(13) Uani 1 0 .
C111 C 0.9165(4) 0.6753(3) 0.4430(3) 0.041(2) Uani 1 0 .
O112 O 0.8658(2) 0.6881(2) 0.47448(15) 0.0396(15) Uani 1 0 .
C113 C 1.0116(5) 0.6639(7) 0.4710(3) 0.119(6) Uani 1 0 .
CL114 CL 1.0930(2) 0.6828(2) 0.44396(14) 0.0653(16) Uani 0.5 0 .
CL115 CL 1.02810(13) 0.65258(16) 0.54430(8) 0.1112(12) Uani 1 0 .
O116 O 0.5735(2) 0.6389(2) 0.17472(15) 0.0349(14) Uani 1 0 .
C117 C 0.5066(4) 0.5818(4) 0.1446(3) 0.047(2) Uani 1 0 .
O118 O 0.4996(2) 0.5041(2) 0.13990(15) 0.0422(15) Uani 1 0 .
C119 C 0.4267(8) 0.6125(6) 0.1105(5) 0.135(7) Uani 1 0 .
CL120 CL 0.4161(4) 0.6927(4) 0.1107(3) 0.151(4) Uani 0.5 0 .
CL121 CL 0.32732(15) 0.56564(17) 0.10076(11) 0.0351(10) Uani 0.5 0 .
O122 O 0.8128(2) 0.8159(2) 0.10736(14) 0.0352(14) Uani 1 0 .
C123 C 0.7739(4) 0.7433(3) 0.0786(2) 0.038(2) Uani 1 0 .
O124 O 0.8041(2) 0.6717(2) 0.07074(14) 0.0306(14) Uani 1 0 .
C125 C 0.6706(5) 0.7336(4) 0.0524(3) 0.069(3) Uani 1 0 .
CL126 CL 0.63116(14) 0.83210(13) 0.05981(10) 0.0889(10) Uani 1 0 .
CL127 CL 0.64009(13) 0.66817(11) -0.02406(8) 0.0818(9) Uani 1 0 .
O128 O 0.6496(2) 0.83214(19) 0.21591(13) 0.0266(13) Uani 1 0 .
C129 C 0.6392(3) 0.9095(3) 0.2162(2) 0.030(2) Uani 1 0 .
O130 O 0.6949(2) 0.9754(2) 0.24056(14) 0.0317(14) Uani 1 0 .
C131 C 0.5441(4) 0.9163(4) 0.1839(2) 0.042(2) Uani 1 0 .
CL132 CL 0.53172(14) 0.99883(13) 0.15244(10) 0.0630(10) Uani 0.7371 0 .
CL133 CL 0.48188(10) 0.92011(13) 0.23581(7) 0.0666(8) Uani 1 0 .
O134 O 0.5908(2) 0.7323(2) 0.40128(16) 0.0397(15) Uani 1 0 .
C135 C 0.5278(4) 0.6706(4) 0.3694(3) 0.053(3) Uani 1 0 .
O136 O 0.5320(2) 0.5926(2) 0.34997(16) 0.0442(16) Uani 1 0 .
C137 C 0.4342(5) 0.6935(5) 0.3500(4) 0.111(5) Uani 1 0 .
CL138 CL 0.40896(15) 0.77527(16) 0.39601(17) 0.1363(18) Uani 0.87 0 .
CL139 CL 0.43132(17) 0.72537(19) 0.28063(13) 0.1808(18) Uani 1 0 .
O140 O 0.9606(3) 0.8729(2) 0.54398(15) 0.0590(18) Uani 1 0 .
CL141 CL 0.9569(14) 0.9648(8) -0.0200(8) 0.369(18) Uani 0.52 0 .
C142 C 0.8828(16) 0.9704(14) 0.0137(10) 0.114(11) Uani 0.52 0 .
CL143 CL 0.8067(10) 0.9147(8) -0.0255(6) 0.357(11) Uani 0.52 0 .
C72A C 0.6634(11) 0.5611(10) 0.5763(7) 0.060(4) Uiso 0.5 0 .
C75A C 0.7926(17) 0.5164(15) 0.5510(10) 0.157(9) Uiso 0.5 0 .
CL114 CL 1.0578(2) 0.5983(2) 0.43314(14) 0.0562(15) Uani 0.5 0 .
CL120A CL 0.4495(4) 0.6437(5) 0.0521(3) 0.145(4) Uani 0.5 0 .
CL121A CL 0.4829(4) 0.5919(6) 0.0258(3) 0.160(4) Uani 0.5 0 .
CL127A CL 0.6698(5) 0.8449(5) 0.0162(4) 0.053(2) Uiso 0.20323 0 .
CL132A CL 0.5124(5) 0.8644(5) 0.1123(3) 0.077(3) Uani 0.2629 0 .
CL139A CL 0.4227(10) 0.7237(9) 0.4523(6) 0.070(4) Uiso 0.13 0 .
H1 H 0.9563 1.1113 0.1678 0.0471 Uiso 1 0 .
H2 H 0.9224 1.1657 0.2185 0.0471 Uiso 1 0 .
H3 H 1.1474 1.2488 0.2529 0.0691 Uiso 1 0 .
H4 H 1.0817 1.2158 0.1891 0.0691 Uiso 1 0 .
H5 H 1.0531 1.275 0.2407 0.0691 Uiso 1 0 .
H6 H 1.0901 1.0308 0.2425 0.0739 Uiso 1 0 .
H7 H 1.1065 1.0666 0.1908 0.0739 Uiso 1 0 .
H8 H 1.1707 1.1001 0.2551 0.0739 Uiso 1 0 .
H9 H 1.0419 1.1228 0.3238 0.0722 Uiso 1 0 .
H10 H 1.1215 1.1929 0.3358 0.0722 Uiso 1 0 .
H11 H 1.026 1.216 0.324 0.0722 Uiso 1 0 .
H12 H 1.1037 0.7721 0.0571 0.0572 Uiso 1 0 .
H13 H 1.103 0.8681 0.0864 0.0572 Uiso 1 0 .
H14 H 1.2764 0.8949 0.217 0.0986 Uiso 1 0 .
H15 H 1.2135 0.9443 0.1806 0.0986 Uiso 1 0 .
H16 H 1.1764 0.8846 0.2134 0.0986 Uiso 1 0 .
H17 H 1.3265 0.839 0.1283 0.0993 Uiso 1 0 .
H18 H 1.2598 0.7868 0.0682 0.0993 Uiso 1 0 .
H19 H 1.2608 0.8849 0.0905 0.0993 Uiso 1 0 .
H20 H 1.1663 0.7319 0.1781 0.1159 Uiso 1 0 .
H21 H 1.1972 0.6903 0.1222 0.1159 Uiso 1 0 .
H22 H 1.2663 0.7412 0.1817 0.1159 Uiso 1 0 .
H23 H 0.935 0.3482 0.0236 0.0501 Uiso 1 0 .
H24 H 0.9829 0.4224 0.0074 0.0501 Uiso 1 0 .
H25 H 1.0549 0.2662 0.0399 0.078 Uiso 1 0 .
H26 H 1.1009 0.326 0.011 0.078 Uiso 1 0 .
H27 H 1.1503 0.3131 0.0727 0.078 Uiso 1 0 .
H28 H 1.1815 0.4694 0.116 0.076 Uiso 1 0 .
H29 H 1.1309 0.4842 0.0553 0.076 Uiso 1 0 .
H30 H 1.105 0.5245 0.1135 0.076 Uiso 1 0 .
H31 H 1.028 0.4312 0.1595 0.0856 Uiso 1 0 .
H32 H 1.0136 0.3322 0.1345 0.0856 Uiso 1 0 .
H33 H 1.1087 0.3815 0.164 0.0856 Uiso 1 0 .
H34 H 0.5571 0.2115 0.0426 0.0529 Uiso 1 0 .
H35 H 0.6274 0.229 0.0099 0.0529 Uiso 1 0 .
H36 H 0.6934 0.2328 0.1656 0.0887 Uiso 1 0 .
H37 H 0.609 0.1651 0.1399 0.0887 Uiso 1 0 .
H38 H 0.7015 0.1363 0.1571 0.0887 Uiso 1 0 .
H39 H 0.5783 0.0653 0.0357 0.0843 Uiso 1 0 .
H40 H 0.6436 0.0739 -0.0024 0.0843 Uiso 1 0 .
H41 H 0.6712 0.0374 0.053 0.0843 Uiso 1 0 .
H42 H 0.807 0.1519 0.0964 0.0803 Uiso 1 0 .
H43 H 0.7779 0.1871 0.0405 0.0803 Uiso 1 0 .
H44 H 0.7953 0.2477 0.1047 0.0803 Uiso 1 0 .
H45 H 0.4944 0.2591 0.2765 0.0658 Uiso 1 0 .
H46 H 0.4307 0.3222 0.2948 0.0658 Uiso 1 0 .
H47 H 0.3004 0.3366 0.2222 0.127 Uiso 1 0 .
H48 H 0.3516 0.3488 0.1763 0.127 Uiso 1 0 .
H49 H 0.273 0.2753 0.1577 0.127 Uiso 1 0 .
H50 H 0.3109 0.2134 0.2632 0.0874 Uiso 1 0 .
H51 H 0.2851 0.1519 0.1988 0.0874 Uiso 1 0 .
H52 H 0.3713 0.1462 0.2456 0.0874 Uiso 1 0 .
H53 H 0.3707 0.1677 0.1279 0.1224 Uiso 1 0 .
H54 H 0.4489 0.2414 0.1457 0.1224 Uiso 1 0 .
H55 H 0.4588 0.1649 0.174 0.1224 Uiso 1 0 .
H56 H 0.6134 0.4775 0.5038 0.1103 Uiso 1 0 .
H57 H 0.712 0.4671 0.5098 0.1103 Uiso 1 0 .
H58 H 0.7976 0.6152 0.6261 0.2452 Uiso 1 0 .
H59 H 0.7488 0.659 0.5787 0.2452 Uiso 1 0 .
H60 H 0.7122 0.6535 0.6326 0.2452 Uiso 1 0 .
H61 H 0.6639 0.5132 0.6453 0.1342 Uiso 1 0 .
H62 H 0.6196 0.4451 0.5847 0.1342 Uiso 1 0 .
H63 H 0.7201 0.4516 0.615 0.1342 Uiso 1 0 .
H64 H 0.5822 0.624 0.604 0.0791 Uiso 1 0 .
H65 H 0.5921 0.6436 0.5451 0.0791 Uiso 1 0 .
H66 H 0.5395 0.5574 0.5424 0.0791 Uiso 1 0 .
H67 H 0.7686 0.9034 0.6126 0.0512 Uiso 1 0 .
H68 H 0.7669 0.9871 0.5921 0.0512 Uiso 1 0 .
H69 H 0.6873 0.9624 0.6807 0.0791 Uiso 1 0 .
H70 H 0.6721 1.0434 0.658 0.0791 Uiso 1 0 .
H71 H 0.5918 0.9816 0.6575 0.0791 Uiso 1 0 .
H72 H 0.5506 0.8394 0.5893 0.2603 Uiso 1 0 .
H73 H 0.6038 0.8045 0.5442 0.2603 Uiso 1 0 .
H74 H 0.6459 0.8196 0.6127 0.2603 Uiso 1 0 .
H75 H 0.6281 1.0341 0.5544 0.283 Uiso 1 0 .
H76 H 0.5946 0.9474 0.5056 0.283 Uiso 1 0 .
H77 H 0.5396 0.9807 0.5498 0.283 Uiso 1 0 .
H78 H 0.7497 1.1747 0.457 0.0517 Uiso 1 0 .
H79 H 0.8164 1.2083 0.4267 0.0517 Uiso 1 0 .
H80 H 0.5912 1.1276 0.3919 0.0721 Uiso 1 0 .
H81 H 0.5623 1.1532 0.3319 0.0721 Uiso 1 0 .
H82 H 0.6203 1.0806 0.3364 0.0721 Uiso 1 0 .
H83 H 0.7275 1.1547 0.2999 0.0796 Uiso 1 0 .
H84 H 0.6715 1.2288 0.2965 0.0796 Uiso 1 0 .
H85 H 0.7697 1.2482 0.3347 0.0796 Uiso 1 0 .
H86 H 0.7255 1.3245 0.4254 0.0796 Uiso 1 0 .
H87 H 0.6272 1.3063 0.3874 0.0796 Uiso 1 0 .
H88 H 0.6544 1.2787 0.4467 0.0796 Uiso 1 0 .
H89 H 0.9066 0.4856 0.3103 0.0614 Uiso 1 0 .
H90 H 1.0269 0.7993 0.3584 0.045 Uiso 1 0 .
H91 H 1.1259 0.6381 0.3322 0.0494 Uiso 1 0 .
H92 H 1.0011 0.5992 0.4512 0.1346 Uiso 1 0 .
H93 H 0.4353 0.591 0.0687 0.1363 Uiso 1 0 .
H94 H 0.6446 0.7037 0.075 0.0874 Uiso 1 0 .
H95 H 0.5208 0.863 0.1515 0.0566 Uiso 1 0 .
H96 H 0.3914 0.6449 0.3419 0.1107 Uiso 1 0 .
H97 H 0.8999 0.9543 0.0491 0.1387 Uiso 1 0 .
H98 H 0.8678 1.0273 0.0211 0.1387 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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 MN1 O18 83.08(13) . . . no
O17 MN1 O30 96.19(13) . . . no
O17 MN1 O84 176.76(14) . . . no
O17 MN1 O100 91.86(13) . . . no
O17 MN1 O130 83.97(13) . . . no
O18 MN1 O30 175.49(14) . . . no
O18 MN1 O84 94.34(13) . . . no
O18 MN1 O100 90.58(12) . . . no
O18 MN1 O130 83.26(12) . . . no
O30 MN1 O84 86.22(14) . . . no
O30 MN1 O100 93.89(13) . . . no
O30 MN1 O130 92.23(13) . . . no
O84 MN1 O100 90.12(13) . . . no
O84 MN1 O130 93.79(13) . . . no
O100 MN1 O130 172.94(12) . . . no
O13 MN2 O14 79.95(12) . . . no
O13 MN2 O15 83.78(13) . . . no
O13 MN2 O17 174.07(14) . . . no
O13 MN2 O18 96.69(13) . . . no
O13 MN2 O128 92.53(13) . . . no
O14 MN2 O15 83.62(13) . . . no
O14 MN2 O17 97.67(13) . . . no
O14 MN2 O18 172.84(13) . . . no
O14 MN2 O128 94.04(13) . . . no
O15 MN2 O17 90.56(13) . . . no
O15 MN2 O18 89.75(13) . . . no
O15 MN2 O128 175.92(13) . . . no
O17 MN2 O18 85.05(13) . . . no
O17 MN2 O128 93.07(13) . . . no
O18 MN2 O128 92.42(14) . . . no
O13 MN3 O14 79.30(12) . . . no
O13 MN3 O16 83.78(13) . . . no
O13 MN3 O21 96.24(12) . . . no
O13 MN3 O22 174.70(14) . . . no
O13 MN3 O116 92.36(14) . . . no
O14 MN3 O16 83.65(12) . . . no
O14 MN3 O21 174.06(13) . . . no
O14 MN3 O22 98.30(12) . . . no
O14 MN3 O116 90.79(13) . . . no
O16 MN3 O21 92.01(13) . . . no
O16 MN3 O22 91.27(13) . . . no
O16 MN3 O116 173.73(13) . . . no
O21 MN3 O22 85.81(13) . . . no
O21 MN3 O116 93.33(14) . . . no
O22 MN3 O116 92.40(14) . . . no
O21 MN4 O22 83.60(12) . . . no
O21 MN4 O52 179.66(14) . . . no
O21 MN4 O62 95.39(13) . . . no
O21 MN4 O92 86.17(14) . . . no
O21 MN4 O118 86.75(13) . . . no
O22 MN4 O52 96.71(13) . . . no
O22 MN4 O62 174.27(15) . . . no
O22 MN4 O92 92.47(13) . . . no
O22 MN4 O118 85.78(13) . . . no
O52 MN4 O62 84.29(14) . . . no
O52 MN4 O92 93.95(15) . . . no
O52 MN4 O118 93.14(14) . . . no
O62 MN4 O92 93.09(14) . . . no
O62 MN4 O118 88.54(14) . . . no
O92 MN4 O118 172.85(14) . . . no
O23 MN5 O24 82.46(12) . . . no
O23 MN5 O38 174.81(14) . . . no
O23 MN5 O46 94.07(13) . . . no
O23 MN5 O106 84.58(13) . . . no
O23 MN5 O124 91.21(13) . . . no
O24 MN5 O38 95.99(13) . . . no
O24 MN5 O46 172.97(14) . . . no
O24 MN5 O106 85.09(13) . . . no
O24 MN5 O124 91.26(13) . . . no
O38 MN5 O46 86.93(14) . . . no
O38 MN5 O106 90.36(13) . . . no
O38 MN5 O124 93.77(14) . . . no
O46 MN5 O106 88.50(13) . . . no
O46 MN5 O124 94.94(13) . . . no
O106 MN5 O124 174.75(12) . . . no
O14 MN6 O15 83.49(13) . . . no
O14 MN6 O16 83.48(13) . . . no
O14 MN6 O23 90.49(13) . . . no
O14 MN6 O24 90.60(13) . . . no
O14 MN6 O104 174.93(13) . . . no
O15 MN6 O16 79.92(12) . . . no
O15 MN6 O23 173.36(14) . . . no
O15 MN6 O24 97.54(13) . . . no
O15 MN6 O104 92.58(13) . . . no
O16 MN6 O23 96.67(13) . . . no
O16 MN6 O24 173.77(14) . . . no
O16 MN6 O104 92.69(13) . . . no
O23 MN6 O24 85.28(13) . . . no
O23 MN6 O104 93.27(13) . . . no
O24 MN6 O104 93.11(13) . . . no
O13 MN7 O15 84.28(12) . . . no
O13 MN7 O16 84.18(13) . . . no
O13 MN7 O19 89.22(13) . . . no
O13 MN7 O20 92.60(13) . . . no
O13 MN7 O110 174.11(14) . . . no
O15 MN7 O16 80.08(12) . . . no
O15 MN7 O19 100.79(13) . . . no
O15 MN7 O20 174.01(13) . . . no
O15 MN7 O110 90.14(13) . . . no
O16 MN7 O19 173.23(13) . . . no
O16 MN7 O20 94.54(13) . . . no
O16 MN7 O110 93.03(14) . . . no
O19 MN7 O20 84.24(13) . . . no
O19 MN7 O110 93.68(14) . . . no
O20 MN7 O110 92.79(14) . . . no
O19 MN8 O20 82.81(13) . . . no
O19 MN8 O68 174.37(16) . . . no
O19 MN8 O78 95.74(14) . . . no
O19 MN8 O112 86.16(13) . . . no
O19 MN8 O134 94.98(13) . . . no
O20 MN8 O68 94.72(13) . . . no
O20 MN8 O78 175.14(15) . . . no
O20 MN8 O112 85.39(13) . . . no
O20 MN8 O134 92.17(13) . . . no
O68 MN8 O78 86.29(14) . . . no
O68 MN8 O112 88.60(15) . . . no
O68 MN8 O134 90.16(15) . . . no
O78 MN8 O112 89.89(14) . . . no
O78 MN8 O134 92.58(15) . . . no
O112 MN8 O134 177.16(13) . . . no
O17 MN9 O24 92.43(13) . . . no
O17 MN9 O28 92.21(14) . . . no
O17 MN9 O36 174.06(13) . . . no
O17 MN9 O98 89.97(13) . . . no
O17 MN9 O122 91.04(13) . . . no
O24 MN9 O28 175.36(14) . . . no
O24 MN9 O36 92.44(14) . . . no
O24 MN9 O98 90.20(13) . . . no
O24 MN9 O122 91.82(13) . . . no
O28 MN9 O36 82.93(14) . . . no
O28 MN9 O98 89.83(13) . . . no
O28 MN9 O122 88.07(13) . . . no
O36 MN9 O98 86.62(13) . . . no
O36 MN9 O122 92.19(14) . . . no
O98 MN9 O122 177.71(12) . . . no
O18 MN10 O19 93.49(13) . . . no
O18 MN10 O25 89.47(13) . . . no
O18 MN10 O26 94.89(13) . . . no
O18 MN10 O76 173.96(14) . . . no
O18 MN10 O86 90.16(13) . . . no
O19 MN10 O25 95.88(13) . . . no
O19 MN10 O26 91.05(13) . . . no
O19 MN10 O76 91.88(14) . . . no
O19 MN10 O86 176.29(13) . . . no
O25 MN10 O26 171.58(12) . . . no
O25 MN10 O76 87.22(14) . . . no
O25 MN10 O86 84.83(14) . . . no
O26 MN10 O76 87.78(13) . . . no
O26 MN10 O86 87.96(13) . . . no
O76 MN10 O86 84.51(14) . . . no
O20 MN11 O21 92.91(12) . . . no
O20 MN11 O60 169.54(15) . . . no
O20 MN11 O70 90.21(14) . . . no
O20 MN11 O136 96.28(14) . . . no
O21 MN11 O60 95.18(14) . . . no
O21 MN11 O70 172.86(14) . . . no
O21 MN11 O136 95.82(14) . . . no
O60 MN11 O70 81.03(14) . . . no
O60 MN11 O136 89.48(15) . . . no
O70 MN11 O136 90.21(15) . . . no
O22 MN12 O23 93.43(13) . . . no
O22 MN12 O27 90.25(14) . . . no
O22 MN12 O44 177.23(13) . . . no
O22 MN12 O54 94.01(14) . . . no
O22 MN12 O94 91.49(14) . . . no
O23 MN12 O27 92.73(12) . . . no
O23 MN12 O44 89.33(14) . . . no
O23 MN12 O54 172.31(14) . . . no
O23 MN12 O94 91.04(13) . . . no
O27 MN12 O44 89.92(15) . . . no
O27 MN12 O54 85.28(13) . . . no
O27 MN12 O94 175.74(13) . . . no
O44 MN12 O54 83.25(14) . . . no
O44 MN12 O94 88.15(16) . . . no
O54 MN12 O94 90.73(14) . . . no
C113 CL114 H92 31.1(4) . . . no
CL121 CL120 CL120A 89.6(4) . . . no
CL121 CL120 C119 42.0(6) . . . no
CL121 CL120 H93 59.0(2) . . . no
CL120A CL120 C119 68.7(6) . . . no
CL120A CL120 H93 35.3(3) . . . no
C119 CL120 H93 34.1(5) . . . no
CL127A CL126 C125 87.9(4) . . . no
CL132A CL132 C131 49.2(2) . . . no
CL139A CL138 C137 91.8(6) . . . no
CL141 CL141 CL143 144(2) 2_775 . . no
CL141 CL141 C142 110(2) 2_775 . . no
CL143 CL141 C142 34.2(9) . . . no
CL141 CL143 C142 38.6(9) . . . no
CL141 CL143 H97 56.5(6) . . . no
CL141 CL143 H98 56.5(5) . . . no
C142 CL143 H97 26.7(11) . . . no
C142 CL143 H98 28.2(10) . . . no
H97 CL143 H98 47.4(3) . . . no
CL120 CL120A CL121A 154.8(8) . . . no
CL120 CL120A C119 46.4(4) . . . no
CL120 CL120A H93 79.8(5) . . . no
CL121A CL120A C119 109.9(8) . . . no
CL121A CL120A H93 78.7(8) . . . no
C119 CL120A H93 34.4(4) . . . no
CL120A CL121A C119 42.6(5) . . . no
CL120A CL121A H93 47.3(4) . . . no
CL126 CL127A C125 53.0(3) . . . no
CL132 CL132A C131 51.2(3) . . . no
CL132 CL132A H95 81.9(5) . . . no
C131 CL132A H95 31.6(3) . . . no
CL138 CL139A C137 42.9(4) . . . no
MN2 O13 MN3 100.01(13) . . . no
MN2 O13 MN7 95.10(13) . . . no
MN3 O13 MN7 95.32(14) . . . no
MN2 O14 MN3 100.70(13) . . . no
MN2 O14 MN6 95.60(13) . . . no
MN3 O14 MN6 95.71(13) . . . no
MN2 O15 MN6 95.34(13) . . . no
MN2 O15 MN7 95.01(13) . . . no
MN6 O15 MN7 100.61(13) . . . no
MN3 O16 MN6 95.29(13) . . . no
MN3 O16 MN7 95.01(14) . . . no
MN6 O16 MN7 99.38(13) . . . no
MN1 O17 MN2 95.44(14) . . . no
MN1 O17 MN9 124.65(16) . . . no
MN2 O17 MN9 134.26(17) . . . no
MN1 O18 MN2 95.69(13) . . . no
MN1 O18 MN10 129.18(16) . . . no
MN2 O18 MN10 133.06(16) . . . no
MN7 O19 MN8 95.47(13) . . . no
MN7 O19 MN10 131.55(16) . . . no
MN8 O19 MN10 127.00(17) . . . no
MN7 O20 MN8 95.83(14) . . . no
MN7 O20 MN11 135.21(16) . . . no
MN8 O20 MN11 123.89(16) . . . no
MN3 O21 MN4 93.96(13) . . . no
MN3 O21 MN11 133.59(16) . . . no
MN4 O21 MN11 121.76(16) . . . no
MN3 O22 MN4 95.02(14) . . . no
MN3 O22 MN12 132.00(16) . . . no
MN4 O22 MN12 123.07(16) . . . no
MN5 O23 MN6 95.72(13) . . . no
MN5 O23 MN12 129.32(16) . . . no
MN6 O23 MN12 133.04(17) . . . no
MN5 O24 MN6 95.30(13) . . . no
MN5 O24 MN9 124.24(15) . . . no
MN6 O24 MN9 134.50(17) . . . no
MN9 O28 C29 132.2(3) . . . no
MN1 O30 C29 133.6(3) . . . no
MN9 O36 C37 135.3(3) . . . no
MN5 O38 C37 131.7(3) . . . no
MN12 O44 C45 134.3(3) . . . no
MN5 O46 C45 130.2(3) . . . no
MN4 O52 C53 131.0(3) . . . no
MN12 O54 C53 136.3(3) . . . no
MN11 O60 C61 136.1(3) . . . no
MN4 O62 C61 129.1(3) . . . no
MN8 O68 C69 131.8(4) . . . no
MN11 O70 C69 130.6(3) . . . no
MN10 O76 C77 139.5(3) . . . no
MN8 O78 C77 130.9(3) . . . no
MN1 O84 C85 130.6(3) . . . no
MN10 O86 C85 131.4(3) . . . no
MN4 O92 C93 126.1(3) . . . no
MN12 O94 C93 125.5(4) . . . no
MN9 O98 C99 128.0(3) . . . no
MN1 O100 C99 120.6(3) . . . no
MN6 O104 C105 122.9(3) . . . no
MN5 O106 C105 122.8(3) . . . no
MN7 O110 C111 123.8(3) . . . no
MN8 O112 C111 122.1(3) . . . no
MN3 O116 C117 124.5(3) . . . no
MN4 O118 C117 121.8(3) . . . no
MN9 O122 C123 128.6(3) . . . no
MN5 O124 C123 124.6(3) . . . no
MN2 O128 C129 123.8(3) . . . no
MN1 O130 C129 121.7(3) . . . no
MN8 O134 C135 124.0(4) . . . no
MN11 O136 C135 130.2(4) . . . no
O28 C29 O30 125.0(4) . . . no
O28 C29 C31 118.2(4) . . . no
O30 C29 C31 116.8(4) . . . no
C29 C31 C32 111.7(4) . . . no
C29 C31 H1 108.9(4) . . . no
C29 C31 H2 109.1(4) . . . no
C32 C31 H1 108.6(5) . . . no
C32 C31 H2 108.7(4) . . . no
H1 C31 H2 109.8(5) . . . no
C31 C32 C33 107.4(5) . . . no
C31 C32 C34 109.6(5) . . . no
C31 C32 C35 113.3(4) . . . no
C33 C32 C34 108.0(4) . . . no
C33 C32 C35 110.4(5) . . . no
C34 C32 C35 108.1(5) . . . no
C32 C33 H3 109.7(5) . . . no
C32 C33 H4 109.3(5) . . . no
C32 C33 H5 109.2(5) . . . no
H3 C33 H4 110.0(6) . . . no
H3 C33 H5 109.7(6) . . . no
H4 C33 H5 108.9(6) . . . no
C32 C34 H6 109.0(5) . . . no
C32 C34 H7 108.9(6) . . . no
C32 C34 H8 109.4(6) . . . no
H6 C34 H7 109.3(6) . . . no
H6 C34 H8 110.2(7) . . . no
H7 C34 H8 110.0(6) . . . no
C32 C35 H9 109.4(5) . . . no
C32 C35 H10 110.0(6) . . . no
C32 C35 H11 109.6(5) . . . no
H9 C35 H10 109.6(6) . . . no
H9 C35 H11 108.7(7) . . . no
H10 C35 H11 109.5(6) . . . no
O36 C37 O38 125.7(5) . . . no
O36 C37 C39 118.6(5) . . . no
O38 C37 C39 115.7(5) . . . no
C37 C39 C40 114.0(5) . . . no
C37 C39 H12 108.6(5) . . . no
C37 C39 H13 108.1(5) . . . no
C40 C39 H12 108.3(5) . . . no
C40 C39 H13 108.3(5) . . . no
H12 C39 H13 109.5(6) . . . no
C39 C40 C41 110.9(5) . . . no
C39 C40 C42 107.4(5) . . . no
C39 C40 C43 110.4(6) . . . no
C41 C40 C42 108.3(6) . . . no
C41 C40 C43 107.9(6) . . . no
C42 C40 C43 111.9(7) . . . no
C40 C41 H14 109.3(7) . . . no
C40 C41 H15 110.1(6) . . . no
C40 C41 H16 109.5(6) . . . no
H14 C41 H15 109.6(7) . . . no
H14 C41 H16 108.6(7) . . . no
H15 C41 H16 109.6(8) . . . no
C40 C42 H17 109.6(6) . . . no
C40 C42 H18 109.6(6) . . . no
C40 C42 H19 108.7(7) . . . no
H17 C42 H18 110.5(8) . . . no
H17 C42 H19 109.2(7) . . . no
H18 C42 H19 109.1(7) . . . no
C40 C43 H20 109.6(8) . . . no
C40 C43 H21 109.6(7) . . . no
C40 C43 H22 109.9(7) . . . no
H20 C43 H21 108.8(8) . . . no
H20 C43 H22 109.3(9) . . . no
H21 C43 H22 109.5(8) . . . no
O44 C45 O46 124.8(5) . . . no
O44 C45 C47 116.5(4) . . . no
O46 C45 C47 118.7(5) . . . no
C45 C47 C48 113.9(4) . . . no
C45 C47 H23 108.3(5) . . . no
C45 C47 H24 108.0(5) . . . no
C48 C47 H23 108.5(5) . . . no
C48 C47 H24 108.6(5) . . . no
H23 C47 H24 109.5(5) . . . no
C47 C48 C49 109.3(5) . . . no
C47 C48 C50 108.5(5) . . . no
C47 C48 C51 114.3(5) . . . no
C49 C48 C50 106.9(5) . . . no
C49 C48 C51 110.3(5) . . . no
C50 C48 C51 107.3(5) . . . no
C48 C49 H25 109.8(6) . . . no
C48 C49 H26 109.5(5) . . . no
C48 C49 H27 109.6(6) . . . no
H25 C49 H26 109.5(6) . . . no
H25 C49 H27 109.5(6) . . . no
H26 C49 H27 108.9(7) . . . no
C48 C50 H28 109.9(6) . . . no
C48 C50 H29 109.9(6) . . . no
C48 C50 H30 109.3(6) . . . no
H28 C50 H29 109.6(7) . . . no
H28 C50 H30 109.0(6) . . . no
H29 C50 H30 109.2(6) . . . no
C48 C51 H31 109.5(6) . . . no
C48 C51 H32 109.9(6) . . . no
C48 C51 H33 109.2(6) . . . no
H31 C51 H32 110.1(7) . . . no
H31 C51 H33 108.8(7) . . . no
H32 C51 H33 109.4(6) . . . no
O52 C53 O54 125.5(4) . . . no
O52 C53 C55 117.1(4) . . . no
O54 C53 C55 117.4(5) . . . no
C53 C55 C56 112.3(4) . . . no
C53 C55 H34 108.6(5) . . . no
C53 C55 H35 108.6(4) . . . no
C56 C55 H34 108.9(5) . . . no
C56 C55 H35 108.8(5) . . . no
H34 C55 H35 109.7(5) . . . no
C55 C56 C57 110.6(5) . . . no
C55 C56 C58 105.3(5) . . . no
C55 C56 C59 110.8(5) . . . no
C57 C56 C58 110.6(5) . . . no
C57 C56 C59 109.2(6) . . . no
C58 C56 C59 110.2(5) . . . no
C56 C57 H36 109.3(6) . . . no
C56 C57 H37 108.7(6) . . . no
C56 C57 H38 109.0(6) . . . no
H36 C57 H37 110.0(7) . . . no
H36 C57 H38 110.4(7) . . . no
H37 C57 H38 109.3(6) . . . no
C56 C58 H39 109.2(6) . . . no
C56 C58 H40 109.5(5) . . . no
C56 C58 H41 109.3(6) . . . no
H39 C58 H40 109.7(7) . . . no
H39 C58 H41 109.3(6) . . . no
H40 C58 H41 109.9(7) . . . no
C56 C59 H42 109.3(6) . . . no
C56 C59 H43 109.3(6) . . . no
C56 C59 H44 109.1(6) . . . no
H42 C59 H43 109.8(7) . . . no
H42 C59 H44 109.6(6) . . . no
H43 C59 H44 109.7(7) . . . no
O60 C61 O62 124.5(5) . . . no
O60 C61 C63 115.1(5) . . . no
O62 C61 C63 120.3(5) . . . no
C61 C63 C64 119.8(5) . . . no
C61 C63 H45 106.3(5) . . . no
C61 C63 H46 107.0(5) . . . no
C64 C63 H45 106.6(6) . . . no
C64 C63 H46 107.3(5) . . . no
H45 C63 H46 109.6(6) . . . no
C63 C64 C65 109.1(6) . . . no
C63 C64 C66 107.2(5) . . . no
C63 C64 C67 112.9(6) . . . no
C65 C64 C66 107.6(6) . . . no
C65 C64 C67 110.5(7) . . . no
C66 C64 C67 109.3(5) . . . no
C64 C65 H47 109.8(7) . . . no
C64 C65 H48 109.4(7) . . . no
C64 C65 H49 109.0(8) . . . no
H47 C65 H48 110.3(10) . . . no
H47 C65 H49 109.5(7) . . . no
H48 C65 H49 108.8(8) . . . no
C64 C66 H50 109.8(6) . . . no
C64 C66 H51 109.3(6) . . . no
C64 C66 H52 109.8(6) . . . no
H50 C66 H51 109.0(7) . . . no
H50 C66 H52 110.0(7) . . . no
H51 C66 H52 109.0(7) . . . no
C64 C67 H53 110.2(7) . . . no
C64 C67 H54 110.0(7) . . . no
C64 C67 H55 109.1(7) . . . no
H53 C67 H54 110.0(9) . . . no
H53 C67 H55 108.8(8) . . . no
H54 C67 H55 108.7(9) . . . no
O68 C69 O70 125.7(5) . . . no
O68 C69 C71 117.8(5) . . . no
O70 C69 C71 116.3(5) . . . no
C69 C71 C72 124.6(9) . . . no
C69 C71 C72A 120.3(7) . . . no
C69 C71 C75A 103.1(9) . . . no
C69 C71 H56 106.0(8) . . . no
C69 C71 H57 106.1(6) . . . no
C72 C71 C72A 26.6(9) . . . no
C72 C71 C75A 60.8(10) . . . no
C72 C71 H56 112.4(10) . . . no
C72 C71 H57 99.8(11) . . . no
C72A C71 C75A 87.3(10) . . . no
C72A C71 H56 91.6(8) . . . no
C72A C71 H57 123.1(10) . . . no
C75A C71 H56 146.7(10) . . . no
C75A C71 H57 49.4(9) . . . no
H56 C71 H57 106.1(6) . . . no
C71 C72 C73 135.9(14) . . . no
C71 C72 C74 107.9(11) . . . no
C71 C72 C75 87.8(11) . . . no
C71 C72 C72A 98(2) . . . no
C71 C72 C75A 76.3(12) . . . no
C73 C72 C74 115.2(13) . . . no
C73 C72 C75 83.2(12) . . . no
C73 C72 C72A 84(2) . . . no
C73 C72 C75A 97.0(15) . . . no
C74 C72 C75 90.1(10) . . . no
C74 C72 C72A 76(2) . . . no
C74 C72 C75A 109.8(14) . . . no
C75 C72 C72A 15.3(18) . . . no
C75 C72 C75A 157.4(14) . . . no
C72A C72 C75A 173(3) . . . no
C72 C73 C72A 30.0(9) . . . no
C72 C73 H58 104.1(14) . . . no
C72 C73 H59 110.6(10) . . . no
C72 C73 H60 119.5(16) . . . no
C72A C73 H58 127.7(11) . . . no
C72A C73 H59 112.9(11) . . . no
C72A C73 H60 92.2(15) . . . no
H58 C73 H59 106.4(15) . . . no
H58 C73 H60 106.8(8) . . . no
H59 C73 H60 108.5(12) . . . no
C72 C74 C72A 26.0(7) . . . no
C72 C74 H61 116.0(10) . . . no
C72 C74 H62 115.4(8) . . . no
C72 C74 H63 105.0(10) . . . no
C72A C74 H61 100.5(10) . . . no
C72A C74 H62 104.5(9) . . . no
C72A C74 H63 130.8(10) . . . no
H61 C74 H62 107.7(10) . . . no
H61 C74 H63 105.9(7) . . . no
H62 C74 H63 105.9(9) . . . no
C72 C75 C72A 8.5(10) . . . no
C72 C75 H64 117.9(12) . . . no
C72 C75 H65 112.8(11) . . . no
C72 C75 H66 115.8(12) . . . no
C72A C75 H64 111.0(14) . . . no
C72A C75 H65 120.6(14) . . . no
C72A C75 H66 115.0(14) . . . no
H64 C75 H65 103.0(13) . . . no
H64 C75 H66 104.0(13) . . . no
H65 C75 H66 101.3(13) . . . no
O76 C77 O78 123.3(5) . . . no
O76 C77 C79 118.9(5) . . . no
O78 C77 C79 117.8(5) . . . no
C77 C79 C80 112.1(5) . . . no
C77 C79 H67 108.7(5) . . . no
C77 C79 H68 108.7(5) . . . no
C80 C79 H67 109.0(6) . . . no
C80 C79 H68 108.9(6) . . . no
H67 C79 H68 109.4(5) . . . no
C79 C80 C81 107.6(6) . . . no
C79 C80 C82 106.6(8) . . . no
C79 C80 C83 110.5(7) . . . no
C81 C80 C82 104.8(7) . . . no
C81 C80 C83 108.1(7) . . . no
C82 C80 C83 118.7(10) . . . no
C80 C81 H69 110.2(6) . . . no
C80 C81 H70 109.3(6) . . . no
C80 C81 H71 109.2(6) . . . no
H69 C81 H70 109.6(7) . . . no
H69 C81 H71 109.7(6) . . . no
H70 C81 H71 108.7(7) . . . no
C80 C82 H72 110.9(12) . . . no
C80 C82 H73 109.9(12) . . . no
C80 C82 H74 109.3(9) . . . no
H72 C82 H73 110.2(12) . . . no
H72 C82 H74 109.0(14) . . . no
H73 C82 H74 107.4(14) . . . no
C80 C83 H75 108.7(9) . . . no
C80 C83 H76 108.7(11) . . . no
C80 C83 H77 108.2(13) . . . no
H75 C83 H76 110.7(15) . . . no
H75 C83 H77 110.2(12) . . . no
H76 C83 H77 110.2(12) . . . no
O84 C85 O86 125.6(5) . . . no
O84 C85 C87 117.2(4) . . . no
O86 C85 C87 117.2(5) . . . no
C85 C87 C88 113.7(4) . . . no
C85 C87 H78 108.6(4) . . . no
C85 C87 H79 108.3(5) . . . no
C88 C87 H78 108.3(5) . . . no
C88 C87 H79 108.2(5) . . . no
H78 C87 H79 109.7(5) . . . no
C87 C88 C89 111.5(5) . . . no
C87 C88 C90 109.8(5) . . . no
C87 C88 C91 105.3(5) . . . no
C89 C88 C90 109.8(5) . . . no
C89 C88 C91 111.2(5) . . . no
C90 C88 C91 109.1(5) . . . no
C88 C89 H80 109.0(6) . . . no
C88 C89 H81 109.5(6) . . . no
C88 C89 H82 109.2(6) . . . no
H80 C89 H81 109.7(6) . . . no
H80 C89 H82 109.4(6) . . . no
H81 C89 H82 110.0(7) . . . no
C88 C90 H83 109.2(6) . . . no
C88 C90 H84 109.1(6) . . . no
C88 C90 H85 109.2(6) . . . no
H83 C90 H84 109.6(6) . . . no
H83 C90 H85 109.9(7) . . . no
H84 C90 H85 109.8(6) . . . no
C88 C91 H86 109.6(6) . . . no
C88 C91 H87 109.0(6) . . . no
C88 C91 H88 109.6(6) . . . no
H86 C91 H87 109.2(6) . . . no
H86 C91 H88 110.2(7) . . . no
H87 C91 H88 109.1(7) . . . no
O92 C93 O94 128.2(5) . . . no
O92 C93 C95 120.3(5) . . . no
O94 C93 C95 111.5(5) . . . no
CL96 C95 CL97 109.9(3) . . . no
CL96 C95 C93 112.7(5) . . . no
CL96 C95 H89 108.1(4) . . . no
CL97 C95 C93 110.0(4) . . . no
CL97 C95 H89 107.9(5) . . . no
C93 C95 H89 108.0(5) . . . no
O98 C99 O100 127.3(5) . . . no
O98 C99 C101 116.1(4) . . . no
O100 C99 C101 116.4(4) . . . no
CL102 C101 CL103 109.8(3) . . . no
CL102 C101 C99 112.5(4) . . . no
CL102 C101 H90 107.1(4) . . . no
CL103 C101 C99 112.7(3) . . . no
CL103 C101 H90 107.3(4) . . . no
C99 C101 H90 107.1(4) . . . no
O104 C105 O106 128.1(5) . . . no
O104 C105 C107 112.6(4) . . . no
O106 C105 C107 119.2(5) . . . no
CL108 C107 CL109 110.9(3) . . . no
CL108 C107 C105 111.2(4) . . . no
CL108 C107 H91 108.8(4) . . . no
CL109 C107 C105 108.0(3) . . . no
CL109 C107 H91 109.0(4) . . . no
C105 C107 H91 108.9(5) . . . no
O110 C111 O112 128.3(5) . . . no
O110 C111 C113 111.9(5) . . . no
O112 C111 C113 119.6(5) . . . no
CL114 C113 CL115 122.3(4) . . . no
CL114 C113 C111 123.9(5) . . . no
CL114 C113 H92 94.6(6) . . . no
CL115 C113 C111 112.3(5) . . . no
CL115 C113 H92 94.2(5) . . . no
C111 C113 H92 93.5(6) . . . no
O116 C117 O118 127.8(5) . . . no
O116 C117 C119 117.0(6) . . . no
O118 C117 C119 115.2(6) . . . no
CL120 C119 CL120A 65.0(6) . . . no
CL120 C119 CL121A 92.1(7) . . . no
CL120 C119 H93 99.4(8) . . . no
CL120A C119 CL121A 27.5(4) . . . no
CL120A C119 C117 109.1(8) . . . no
CL120A C119 H93 35.6(4) . . . no
CL121A C119 C117 89.8(6) . . . no
C117 C119 H93 96.6(9) . . . no
O122 C123 O124 129.5(5) . . . no
O122 C123 C125 117.0(5) . . . no
O124 C123 C125 113.2(5) . . . no
CL126 C125 CL127 113.2(3) . . . no
CL126 C125 CL127A 39.1(3) . . . no
CL126 C125 C123 112.7(4) . . . no
CL126 C125 H94 107.1(6) . . . no
CL127 C125 CL127A 87.4(3) . . . no
CL127 C125 C123 108.7(5) . . . no
CL127 C125 H94 107.5(5) . . . no
CL127A C125 C123 96.4(5) . . . no
CL127A C125 H94 145.4(6) . . . no
C123 C125 H94 107.3(5) . . . no
O128 C129 O130 127.9(5) . . . no
O128 C129 C131 111.7(4) . . . no
O130 C129 C131 120.3(5) . . . no
CL132 C131 CL133 111.1(3) . . . no
CL132 C131 CL132A 79.6(4) . . . no
CL132 C131 C129 115.6(4) . . . no
CL132 C131 H95 107.7(4) . . . no
CL133 C131 CL132A 126.7(4) . . . no
CL133 C131 C129 107.2(4) . . . no
CL133 C131 H95 107.4(4) . . . no
CL132A C131 C129 114.3(5) . . . no
CL132A C131 H95 29.2(3) . . . no
C129 C131 H95 107.6(5) . . . no
O134 C135 O136 129.1(6) . . . no
O134 C135 C137 117.7(6) . . . no
O136 C135 C137 113.2(6) . . . no
CL138 C137 CL139 106.2(4) . . . no
CL138 C137 CL139A 45.3(4) . . . no
CL138 C137 C135 116.8(6) . . . no
CL138 C137 H96 109.3(7) . . . no
CL139 C137 CL139A 151.4(6) . . . no
CL139 C137 C135 103.7(5) . . . no
CL139 C137 H96 110.4(7) . . . no
CL139A C137 C135 91.5(6) . . . no
CL139A C137 H96 85.9(7) . . . no
C135 C137 H96 110.2(6) . . . no
CL141 C142 CL143 107.2(14) . . . no
CL141 C142 H97 112(2) . . . no
CL141 C142 H98 109(2) . . . no
CL143 C142 H97 110(2) . . . no
CL143 C142 H98 107(2) . . . no
H97 C142 H98 111.2(18) . . . no
C71 C72A C72 56(2) . . . no
C71 C72A C73 107.9(12) . . . no
C71 C72A C74 96.6(10) . . . no
C71 C72A C75 107.5(13) . . . no
C72 C72A C73 66(2) . . . no
C72 C72A C74 78(2) . . . no
C72 C72A C75 156(3) . . . no
C73 C72A C74 109.3(12) . . . no
C73 C72A C75 110.1(15) . . . no
C74 C72A C75 123.6(14) . . . no
C71 C75A C72 42.9(9) . . . no
C71 C75A H57 30.9(6) . . . no
C72 C75A H57 68.2(12) . . . no
C71 H57 C75A 99.7(11) . . . no
CL114 H92 C113 54.4(4) . . . no
CL120 H93 CL120A 64.9(5) . . . no
CL120 H93 CL121A 117.7(4) . . . no
CL120 H93 C119 46.5(4) . . . no
CL120A H93 CL121A 54.0(5) . . . no
CL120A H93 C119 110.0(6) . . . no
CL132A H95 C131 119.1(6) . . . no
CL143 H97 C142 43.6(15) . . . no
CL143 H98 C142 44.3(15) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 O17 1.904(3) . . no
MN1 O18 1.886(3) . . no
MN1 O30 1.910(3) . . no
MN1 O84 1.939(3) . . no
MN1 O100 2.228(3) . . no
MN1 O130 2.270(3) . . no
MN2 O13 1.921(3) . . no
MN2 O14 1.910(3) . . no
MN2 O15 1.896(3) . . no
MN2 O17 1.854(3) . . no
MN2 O18 1.864(3) . . no
MN2 O128 1.921(3) . . no
MN3 O13 1.933(3) . . no
MN3 O14 1.924(3) . . no
MN3 O16 1.898(3) . . no
MN3 O21 1.870(3) . . no
MN3 O22 1.867(3) . . no
MN3 O116 1.918(3) . . no
MN4 O21 1.923(3) . . no
MN4 O22 1.894(3) . . no
MN4 O52 1.938(3) . . no
MN4 O62 1.936(3) . . no
MN4 O92 2.145(4) . . no
MN4 O118 2.205(4) . . no
MN5 O23 1.892(3) . . no
MN5 O24 1.908(3) . . no
MN5 O38 1.934(3) . . no
MN5 O46 1.949(3) . . no
MN5 O106 2.225(3) . . no
MN5 O124 2.187(3) . . no
MN6 O14 1.895(3) . . no
MN6 O15 1.916(3) . . no
MN6 O16 1.934(3) . . no
MN6 O23 1.851(3) . . no
MN6 O24 1.847(3) . . no
MN6 O104 1.939(3) . . no
MN7 O13 1.886(3) . . no
MN7 O15 1.913(3) . . no
MN7 O16 1.930(3) . . no
MN7 O19 1.877(3) . . no
MN7 O20 1.850(3) . . no
MN7 O110 1.934(3) . . no
MN8 O19 1.882(3) . . no
MN8 O20 1.897(3) . . no
MN8 O68 1.943(3) . . no
MN8 O78 1.924(3) . . no
MN8 O112 2.235(4) . . no
MN8 O134 2.197(4) . . no
MN9 O17 1.890(3) . . no
MN9 O24 1.905(3) . . no
MN9 O28 1.957(3) . . no
MN9 O36 1.936(3) . . no
MN9 O98 2.179(3) . . no
MN9 O122 2.141(3) . . no
MN10 O18 1.887(3) . . no
MN10 O19 1.909(3) . . no
MN10 O25 2.227(4) . . no
MN10 O26 2.182(3) . . no
MN10 O76 1.943(3) . . no
MN10 O86 1.966(3) . . no
MN11 O20 1.875(3) . . no
MN11 O21 1.895(3) . . no
MN11 O60 1.914(3) . . no
MN11 O70 1.944(3) . . no
MN11 O136 2.103(4) . . no
MN12 O22 1.915(3) . . no
MN12 O23 1.886(3) . . no
MN12 O27 2.210(3) . . no
MN12 O44 1.930(3) . . no
MN12 O54 1.955(3) . . no
MN12 O94 2.159(4) . . no
CL96 C95 1.759(6) . . no
CL97 C95 1.769(6) . . no
CL102 C101 1.762(5) . . no
CL103 C101 1.779(5) . . no
CL108 C107 1.777(5) . . no
CL109 C107 1.761(5) . . no
CL114 C113 1.614(8) . . no
CL114 H92 1.979(4) . . no
CL115 C113 1.757(6) . . no
CL120 CL121 2.331(7) . . no
CL120 CL120A 1.657(9) . . no
CL120 C119 1.324(9) . . no
CL120 H93 1.801(7) . . no
CL126 CL127A 1.376(8) . . no
CL126 C125 1.744(6) . . no
CL127 C125 1.798(6) . . no
CL132 CL132A 2.127(8) . . no
CL132 C131 1.686(6) . . no
CL133 C131 1.753(6) . . no
CL138 CL139A 1.722(14) . . no
CL138 C137 1.649(9) . . no
CL139 C137 1.839(9) . . no
CL141 CL141 1.63(3) . 2_775 no
CL141 CL143 2.40(2) . . no
CL141 C142 1.57(3) . . no
CL143 C142 1.41(2) . . no
CL143 H97 1.931(13) . . no
CL143 H98 1.932(12) . . no
CL120A CL121A 1.164(10) . . no
CL120A C119 1.704(12) . . no
CL120A H93 1.057(6) . . no
CL121A C119 2.368(14) . . no
CL121A H93 1.411(7) . . no
CL127A C125 2.181(10) . . no
CL132A C131 1.638(8) . . no
CL132A H95 0.916(6) . . no
CL139A C137 2.422(17) . . no
O28 C29 1.253(5) . . no
O30 C29 1.282(5) . . no
O36 C37 1.245(6) . . no
O38 C37 1.288(6) . . no
O44 C45 1.266(6) . . no
O46 C45 1.288(5) . . no
O52 C53 1.249(6) . . no
O54 C53 1.249(5) . . no
O60 C61 1.304(6) . . no
O62 C61 1.246(6) . . no
O68 C69 1.250(6) . . no
O70 C69 1.270(6) . . no
O76 C77 1.254(5) . . no
O78 C77 1.273(6) . . no
O84 C85 1.279(5) . . no
O86 C85 1.248(5) . . no
O92 C93 1.246(7) . . no
O94 C93 1.297(6) . . no
O98 C99 1.240(5) . . no
O100 C99 1.272(6) . . no
O104 C105 1.276(6) . . no
O106 C105 1.236(5) . . no
O110 C111 1.283(6) . . no
O112 C111 1.222(6) . . no
O116 C117 1.282(6) . . no
O118 C117 1.235(6) . . no
O122 C123 1.238(6) . . no
O124 C123 1.279(6) . . no
O128 C129 1.278(6) . . no
O130 C129 1.250(5) . . no
O134 C135 1.294(6) . . no
O136 C135 1.254(7) . . no
C29 C31 1.503(6) . . no
C31 C32 1.537(7) . . no
C31 H1 0.948(5) . . no
C31 H2 0.948(5) . . no
C32 C33 1.523(7) . . no
C32 C34 1.565(8) . . no
C32 C35 1.492(8) . . no
C33 H3 0.942(6) . . no
C33 H4 0.951(6) . . no
C33 H5 0.956(6) . . no
C34 H6 0.950(5) . . no
C34 H7 0.952(7) . . no
C34 H8 0.943(7) . . no
C35 H9 0.954(6) . . no
C35 H10 0.944(6) . . no
C35 H11 0.955(7) . . no
C37 C39 1.502(7) . . no
C39 C40 1.540(8) . . no
C39 H12 0.950(5) . . no
C39 H13 0.949(6) . . no
C40 C41 1.504(8) . . no
C40 C42 1.525(8) . . no
C40 C43 1.490(10) . . no
C41 H14 0.955(7) . . no
C41 H15 0.943(9) . . no
C41 H16 0.955(7) . . no
C42 H17 0.944(7) . . no
C42 H18 0.945(7) . . no
C42 H19 0.959(9) . . no
C43 H20 0.955(8) . . no
C43 H21 0.953(10) . . no
C43 H22 0.946(8) . . no
C45 C47 1.487(7) . . no
C47 C48 1.496(8) . . no
C47 H23 0.950(5) . . no
C47 H24 0.949(5) . . no
C48 C49 1.522(8) . . no
C48 C50 1.583(8) . . no
C48 C51 1.494(7) . . no
C49 H25 0.947(7) . . no
C49 H26 0.954(6) . . no
C49 H27 0.953(7) . . no
C50 H28 0.950(6) . . no
C50 H29 0.948(6) . . no
C50 H30 0.956(6) . . no
C51 H31 0.950(7) . . no
C51 H32 0.943(7) . . no
C51 H33 0.959(7) . . no
C53 C55 1.504(6) . . no
C55 C56 1.589(8) . . no
C55 H34 0.949(5) . . no
C55 H35 0.949(5) . . no
C56 C57 1.521(8) . . no
C56 C58 1.554(7) . . no
C56 C59 1.527(9) . . no
C57 H36 0.941(7) . . no
C57 H37 0.953(8) . . no
C57 H38 0.949(7) . . no
C58 H39 0.952(8) . . no
C58 H40 0.945(6) . . no
C58 H41 0.950(7) . . no
C59 H42 0.948(6) . . no
C59 H43 0.947(7) . . no
C59 H44 0.950(7) . . no
C61 C63 1.508(7) . . no
C63 C64 1.488(7) . . no
C63 H45 0.956(6) . . no
C63 H46 0.943(6) . . no
C64 C65 1.511(10) . . no
C64 C66 1.526(7) . . no
C64 C67 1.518(9) . . no
C65 H47 0.941(10) . . no
C65 H48 0.949(7) . . no
C65 H49 0.959(9) . . no
C66 H50 0.947(7) . . no
C66 H51 0.959(7) . . no
C66 H52 0.947(8) . . no
C67 H53 0.946(8) . . no
C67 H54 0.948(7) . . no
C67 H55 0.961(11) . . no
C69 C71 1.532(8) . . no
C71 C72 1.305(16) . . no
C71 C72A 1.565(16) . . no
C71 C75A 1.86(3) . . no
C71 H56 0.971(9) . . no
C71 H57 0.970(10) . . no
C72 C73 1.290(16) . . no
C72 C74 1.578(16) . . no
C72 C75 1.93(2) . . no
C72 C72A 0.71(2) . . no
C72 C75A 1.67(3) . . no
C73 C72A 1.407(18) . . no
C73 H58 0.979(16) . . no
C73 H59 0.958(8) . . no
C73 H60 0.952(16) . . no
C74 C72A 1.564(16) . . no
C74 H61 0.960(9) . . no
C74 H62 0.961(9) . . no
C74 H63 0.983(11) . . no
C75 C72A 1.259(19) . . no
C75 H64 0.973(13) . . no
C75 H65 1.009(13) . . no
C75 H66 0.996(14) . . no
C77 C79 1.494(6) . . no
C79 C80 1.492(9) . . no
C79 H67 0.951(5) . . no
C79 H68 0.950(5) . . no
C80 C81 1.549(8) . . no
C80 C82 1.540(13) . . no
C80 C83 1.478(13) . . no
C81 H69 0.944(7) . . no
C81 H70 0.955(6) . . no
C81 H71 0.954(7) . . no
C82 H72 0.936(10) . . no
C82 H73 0.956(10) . . no
C82 H74 0.97(2) . . no
C83 H75 0.942(19) . . no
C83 H76 0.943(8) . . no
C83 H77 0.949(11) . . no
C85 C87 1.500(7) . . no
C87 C88 1.532(8) . . no
C87 H78 0.949(5) . . no
C87 H79 0.949(5) . . no
C88 C89 1.464(8) . . no
C88 C90 1.544(8) . . no
C88 C91 1.555(8) . . no
C89 H80 0.952(6) . . no
C89 H81 0.946(6) . . no
C89 H82 0.949(6) . . no
C90 H83 0.949(6) . . no
C90 H84 0.950(7) . . no
C90 H85 0.946(7) . . no
C91 H86 0.945(7) . . no
C91 H87 0.958(7) . . no
C91 H88 0.946(7) . . no
C93 C95 1.511(8) . . no
C95 H89 0.954(6) . . no
C99 C101 1.537(7) . . no
C101 H90 0.952(5) . . no
C105 C107 1.541(7) . . no
C107 H91 0.947(5) . . no
C111 C113 1.525(8) . . no
C113 H92 1.025(11) . . no
C117 C119 1.513(10) . . no
C119 H93 1.023(12) . . no
C123 C125 1.573(8) . . no
C125 H94 0.949(8) . . no
C129 C131 1.530(7) . . no
C131 H95 0.983(5) . . no
C135 C137 1.533(9) . . no
C137 H96 0.948(7) . . no
C142 H97 0.92(3) . . no
C142 H98 0.96(2) . . no
C75A H57 1.44(2) . . no
