#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:27:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179378 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327558.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_4327558
loop_
_publ_author_name
'Sheila M. J. Aubin'
'Ziming Sun'
'Hilary J. Eppley'
'Evan M. Rumberger'
'Ilia A. Guzei'
'Kirsten Folting'
'Peter K. Gantzel'
'Arnold L. Rheingold'
'George Christou'
'David N. Hendrickson'
_publ_contact_author
;
     David N. Hendrickson
     Department of Chemistry and Biochemistry-0358
     University of California at San Diego
     La Jolla, CA 92093
;
_publ_section_title
;
 Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two
 Magnetization Relaxation Processes in Mn12 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2127
_journal_page_last               2146
_journal_paper_doi               10.1021/ic000911+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C120 H88 Cl32 Mn12 O48'
_chemical_formula_weight         4091.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 102.121(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.697(9)
_cell_length_b                   17.708(4)
_cell_length_c                   30.204(8)
_cell_measurement_reflns_used    116
_cell_measurement_theta_max      15.28
_cell_measurement_theta_min      11.48
_cell_volume                     15529(7)
_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_measured_fraction_theta_full 0
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_number            13553
_diffrn_reflns_theta_full        0
_diffrn_standards_decay_%        -4.3
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.5683
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_F_000             8144
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.3519E-8
_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   2.0347
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.2224
_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         0.1094
_reflns_number_gt                5235
_reflns_number_total             10080
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic0009112B_2.cif
_cod_data_source_block           MSC96075
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327558
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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 0.04876(10) 0.52100(10) 0.25745(10) 0.0301(10) Uani 1 0
MN2 MN 0.00811(10) 0.63921(10) 0.29769(10) 0.0302(10) Uani 1 0
MN3 MN 0 0.3410(2) 0.25 0.0265(12) Uani 1 0
MN4 MN 0.09970(10) 0.40780(10) 0.30954(10) 0.0314(10) Uani 1 0
MN5 MN 0.11258(10) 0.57988(10) 0.36128(10) 0.0323(10) Uani 1 0
MN6 MN 0.06209(10) 0.75225(10) 0.34687(10) 0.0337(10) Uani 1 0
MN7 MN 0 0.8180(2) 0.25 0.0391(15) Uani 1 0
O8 O 0.0436(3) 0.6298(6) 0.2525(3) 0.035(4) Uani 1 0
O9 O 0.9965(4) 0.5311(5) 0.2074(3) 0.030(4) Uani 1 0
O10 O 0.0479(3) 0.4161(6) 0.2615(3) 0.030(4) Uani 1 0
O11 O 0.0934(3) 0.5149(6) 0.3118(3) 0.029(4) Uani 1 0
O12 O 0.0629(4) 0.6453(5) 0.3413(3) 0.036(4) Uani 1 0
O13 O 0.0116(4) 0.7439(6) 0.2964(3) 0.036(4) Uani 1 0
O14 O 0.0725(4) 0.5201(7) 0.4034(3) 0.053(5) Uani 1 0
O15 O 0.1593(4) 0.6404(6) 0.3267(3) 0.037(4) Uani 1 0
O16 O 0.0942(4) 0.5195(6) 0.2208(3) 0.036(4) Uani 1 0
C17 C 0.1300(5) 0.4761(10) 0.2271(5) 0.036(7) Uani 1 0
O18 O 0.1405(4) 0.4297(6) 0.2576(3) 0.041(5) Uani 1 0
C19 C 0.1599(6) 0.4805(12) 0.1926(5) 0.051(8) Uani 1 0
C20 C 0.1878(6) 0.4216(12) 0.1869(6) 0.053(8) Uani 1 0
C21 C 0.2149(7) 0.4234(13) 0.1538(6) 0.062(9) Uani 1 0
C22 C 0.2140(7) 0.4913(14) 0.1306(7) 0.067(10) Uani 1 0
C23 C 0.1867(8) 0.5519(14) 0.1359(6) 0.076(11) Uani 1 0
C24 C 0.1594(6) 0.5462(12) 0.1677(7) 0.058(9) Uani 1 0
CL25 CL 0.2459(2) 0.4947(4) 0.0874(2) 0.100(3) Uani 1 0
O26 O 0.9722(4) 0.6414(6) 0.3425(3) 0.038(4) Uani 1 0
C27 C 0.9791(6) 0.6824(10) 0.3798(5) 0.041(7) Uani 1 0
O28 O 0.0097(4) 0.7319(6) 0.3883(3) 0.037(5) Uani 1 0
C29 C 0.9479(5) 0.6656(10) 0.4103(5) 0.034(7) Uani 1 0
C30 C 0.9363(7) 0.7241(10) 0.4376(6) 0.055(8) Uani 1 0
C31 C 0.9072(7) 0.7119(11) 0.4673(6) 0.051(8) Uani 1 0
C32 C 0.8915(7) 0.6397(13) 0.4705(5) 0.057(9) Uani 1 0
C33 C 0.9025(7) 0.5809(10) 0.4444(6) 0.052(8) Uani 1 0
C34 C 0.9310(6) 0.5944(9) 0.4136(6) 0.041(7) Uani 1 0
CL35 CL 0.8551(2) 0.6226(4) 0.5074(2) 0.071(2) Uani 1 0
O36 O 0.0451(3) 0.2565(6) 0.2588(3) 0.032(4) Uani 1 0
C37 C 0.0850(6) 0.2476(9) 0.2816(5) 0.033(7) Uani 1 0
O38 O 0.1092(4) 0.3006(6) 0.3040(4) 0.046(5) Uani 1 0
C39 C 0.1049(6) 0.1721(9) 0.2849(7) 0.055(8) Uani 1 0
C40 C 0.1355(11) 0.1526(18) 0.3283(11) 0.034(9) Uiso 0.5 0
C41 C 0.1506(15) 0.081(3) 0.3408(14) 0.069(13) Uiso 0.5 0
C42 C 0.1362(15) 0.028(3) 0.3106(16) 0.072(14) Uiso 0.5 0
C43 C 0.1033(7) 0.0424(13) 0.2632(8) 0.078(10) Uani 1 0
C44 C 0.0834(6) 0.1145(10) 0.2590(6) 0.045(8) Uani 1 0
CL45 CL 0.1539(5) 0.9323(8) 0.3234(5) 0.103(5) Uiso 0.5 0
C40 C 0.1500(12) 0.164(2) 0.2994(12) 0.041(10) Uiso 0.5 0
C41 C 0.1726(15) 0.098(2) 0.3013(14) 0.069(13) Uiso 0.5 0
C42 C 0.1455(13) 0.037(2) 0.2790(13) 0.053(11) Uiso 0.5 0
CL45' CL 0.1702(4) 0.9462(6) 0.2825(3) 0.060(3) Uiso 0.5 0
O46 O 0.9945(4) 0.3349(6) 0.3170(3) 0.039(5) Uani 1 0
C47 C 0.0148(5) 0.3671(8) 0.3532(5) 0.023(6) Uani 1 0
O48 O 0.0564(3) 0.3921(6) 0.3589(3) 0.030(4) Uani 1 0
C49 C 0.9892(5) 0.3754(8) 0.3900(5) 0.024(6) Uani 1 0
C50 C 0.0134(5) 0.3854(9) 0.4354(5) 0.035(6) Uani 1 0
C51 C 0.9896(6) 0.3929(10) 0.4691(5) 0.041(7) Uani 1 0
C52 C 0.9424(7) 0.3870(10) 0.4574(6) 0.047(8) Uani 1 0
C53 C 0.9171(6) 0.3770(11) 0.4120(6) 0.051(8) Uani 1 0
C54 C 0.9423(6) 0.3703(10) 0.3800(6) 0.042(7) Uani 1 0
CL55 CL 0.9111(2) 0.3938(3) 0.5007(2) 0.066(2) Uani 1 0
O56 O 0.1532(4) 0.4012(6) 0.3584(3) 0.036(4) Uani 1 0
C57 C 0.1757(6) 0.4478(9) 0.3868(5) 0.041(7) Uani 1 0
O58 O 0.1658(4) 0.5172(6) 0.3865(4) 0.046(5) Uani 1 0
C59 C 0.2136(5) 0.4197(9) 0.4213(5) 0.035(6) Uani 1 0
C60 C 0.2412(6) 0.4713(9) 0.4526(5) 0.039(7) Uani 1 0
C61 C 0.2762(6) 0.4440(10) 0.4866(5) 0.042(7) Uani 1 0
C62 C 0.2842(6) 0.3689(10) 0.4886(5) 0.047(8) Uani 1 0
C63 C 0.2601(7) 0.3182(11) 0.4584(7) 0.060(9) Uani 1 0
C64 C 0.2236(6) 0.3452(10) 0.4252(6) 0.043(7) Uani 1 0
CL65 CL 0.3289(2) 0.3341(3) 0.5317(2) 0.081(2) Uani 1 0
O66 O 0.1360(4) 0.6391(6) 0.4160(3) 0.039(5) Uani 1 0
C67 C 0.1355(5) 0.7078(9) 0.4264(5) 0.032(6) Uani 1 0
O68 O 0.1122(4) 0.7583(6) 0.4009(4) 0.041(4) Uani 1 0
C69 C 0.1638(6) 0.7353(9) 0.4684(5) 0.039(7) Uani 1 0
C70 C 0.1625(6) 0.8093(10) 0.4822(6) 0.052(8) Uani 1 0
C71 C 0.1890(6) 0.8352(10) 0.5227(6) 0.052(8) Uani 1 0
C72 C 0.2167(7) 0.7827(11) 0.5508(5) 0.055(8) Uani 1 0
C73 C 0.2197(6) 0.7083(10) 0.5389(6) 0.042(7) Uani 1 0
C74 C 0.1922(5) 0.6854(9) 0.4973(5) 0.036(6) Uani 1 0
CL75 CL 0.2514(2) 0.8134(3) 0.6018(2) 0.068(2) Uani 1 0
O76 O 0.1138(4) 0.7630(6) 0.3049(4) 0.042(4) Uani 1 0
C77 C 0.1062(7) 0.7890(10) 0.2639(7) 0.054(9) Uani 1 0
O78 O 0.9297(4) 0.8243(7) 0.2559(4) 0.046(5) Uani 1 0
C79 C 0.1423(8) 0.7751(11) 0.2372(8) 0.074(11) Uani 1 0
C80 C 0.1285(11) 0.7742(15) 0.1875(9) 0.111(16) Uani 1 0
C81 C 0.1631(15) 0.7547(16) 0.1644(10) 0.14(2) Uani 1 0
C82 C 0.2073(14) 0.750(2) 0.1860(16) 0.16(3) Uani 1 0
C83 C 0.2239(10) 0.7507(15) 0.2344(11) 0.105(15) Uani 1 0
C84 C 0.1889(9) 0.7638(12) 0.2606(9) 0.083(12) Uani 1 0
CL85 CL 0.2482(5) 0.7297(7) 0.1539(6) 0.271(11) Uani 1 0
O86 O 0.0578(4) 0.8590(6) 0.3547(4) 0.043(5) Uani 1 0
C87 C 0.0355(6) 0.9096(10) 0.3324(5) 0.041(7) Uani 1 0
O88 O 0.9911(4) 0.9024(6) 0.2063(4) 0.050(5) Uani 1 0
C89 C 0.0409(7) 0.9884(10) 0.3502(6) 0.057(8) Uani 1 0
C90 C 0.0159(6) 1.0487(10) 0.3316(6) 0.050(8) Uani 1 0
C91 C 0.0226(6) 1.1207(9) 0.3483(6) 0.044(7) Uani 1 0
C92 C 0.0454(11) 1.1277(19) 0.3932(11) 0.034(9) Uiso 0.5 0
C93 C 0.0672(11) 1.0659(18) 0.4165(11) 0.036(9) Uiso 0.5 0
C94 C 0.0604(10) 0.9974(17) 0.3975(10) 0.026(8) Uiso 0.5 0
CL95 CL 0.0519(4) 1.2169(6) 0.4155(4) 0.061(3) Uiso 0.5 0
C92 C 0.0645(15) 1.136(2) 0.3759(14) 0.057(13) Uiso 0.5 0
C93 C 0.0990(16) 1.081(3) 0.3859(15) 0.075(14) Uiso 0.5 0
C94 C 0.0875(16) 1.006(3) 0.3745(16) 0.079(15) Uiso 0.5 0
CL95' CL 0.0795(4) 1.2271(6) 0.3970(4) 0.067(4) Uiso 0.5 0
CL96 CL 0.2084(4) 0.9610(6) 0.1528(3) 0.084(5) Uani 0.57576 0
C97 C 0.2496(9) 0.958(2) 0.1979(9) 0.048(13) Uani 0.57576 0
CL98 CL 0.2573(3) 1.0606(5) 0.2218(3) 0.067(4) Uani 0.57576 0
CL99 CL 0.0696(4) 0.9255(6) 0.1261(4) 0.097(6) Uani 0.60053 0
C100 C 0.0727(15) 0.962(2) 0.0774(14) 0.092(14) Uiso 0.60053 0
CL101 CL 0.1178(4) 0.9361(7) 0.0536(4) 0.100(5) Uani 0.60053 0
CL102 CL 0.4461(7) 0.4082(11) 1.0250(6) 0.099(6) Uiso 0.377021 0
C103 C 0.4535(12) 0.317(2) 1.0018(11) 0.113(11) Uiso 0.862246 0
CL104 CL 0.4928(5) 0.3247(9) 0.9684(5) 0.086(5) Uiso 0.419598 0
CL105 CL 0.5194(17) 0.388(3) 0.4842(15) 0.105(15) Uiso 0.163622 0
CL106 CL 0.0752(13) 0.188(2) 0.0453(13) 0.088(13) Uiso 0.168519 0
CL107 CL 0.0928(6) 0.1542(10) 0.1309(6) 0.083(5) Uiso 0.381125 0
C108 C 0.146(2) 0.156(3) 0.1618(19) 0.12(2) Uiso 0.560435 0
CL109 CL 0.1678(6) 0.2338(10) 0.1798(6) 0.090(5) Uiso 0.399173 0
CL110 CL 0.3923(12) 0.332(2) 0.8911(12) 0.098(11) Uiso 0.217269 0
CL111 CL 0.1388(9) 0.2357(15) 0.1918(9) 0.093(8) Uiso 0.272707 0
H1 H 0.1869 0.3767 0.2054 0.064 Uiso 1 0
H2 H 0.2336 0.3812 0.1485 0.0741 Uiso 1 0
H3 H 0.1862 0.5971 0.1178 0.0779 Uiso 1 0
H4 H 0.1399 0.5884 0.1723 0.0698 Uiso 1 0
H5 H -0.051 0.775 0.4359 0.0635 Uiso 1 0
H6 H 0.8993 0.7525 0.4854 0.0627 Uiso 1 0
H7 H 0.8917 0.5299 0.4488 0.0655 Uiso 1 0
H8 H 0.9384 0.554 0.3949 0.0563 Uiso 1 0
H9 H 0.1468 0.1937 0.3496 0.0494 Uiso 0.5 0
H10 H 0.1649 0.0709 0.3723 0.0978 Uiso 0.5 0
H11 H 0.0964 0.0031 0.2391 0.0898 Uiso 1 0
H12 H 0.054 0.1249 0.2373 0.0548 Uiso 1 0
H9 H 0.1691 0.2127 0.3078 0.0522 Uiso 0.5 0
H10 H 0.2058 0.0933 0.3157 0.077 Uiso 0.5 0
H13 H 0.0469 0.3835 0.442 0.0507 Uiso 1 0
H14 H 0.005 0.4021 0.5004 0.0543 Uiso 1 0
H15 H -0.1162 0.3749 0.4061 0.0558 Uiso 1 0
H16 H -0.0745 0.3605 0.349 0.0561 Uiso 1 0
H17 H 0.2346 0.5249 0.4492 0.0547 Uiso 1 0
H18 H 0.295 0.4778 0.5087 0.0597 Uiso 1 0
H19 H 0.2674 0.2634 0.4598 0.0732 Uiso 1 0
H20 H 0.2048 0.3106 0.4038 0.0563 Uiso 1 0
H21 H 0.143 0.8448 0.4619 0.0669 Uiso 1 0
H22 H 0.189 0.8891 0.5314 0.0681 Uiso 1 0
H23 H 0.2379 0.6725 0.5589 0.0516 Uiso 1 0
H24 H 0.1944 0.6333 0.4871 0.0515 Uiso 1 0
H25 H 0.0947 0.7857 0.1743 0.1074 Uiso 1 0
H26 H 0.147 0.7489 0.1291 0.1359 Uiso 1 0
H27 H 0.2566 0.7433 0.2449 0.1192 Uiso 1 0
H28 H 0.199 0.7651 0.2933 0.0921 Uiso 1 0
H29 H 0.9906 0.0393 0.3058 0.0613 Uiso 1 0
H30 H 0.0124 1.165 0.3297 0.0551 Uiso 1 0
H31 H 0.0835 1.0719 0.4474 0.0412 Uiso 0.5 0
H32 H 0.0703 0.9539 0.4157 0.0408 Uiso 0.5 0
H31 H 0.1296 1.0965 0.4011 0.0867 Uiso 0.5 0
H32 H 0.112 0.9685 0.3826 0.0934 Uiso 0.5 0
H33 H 0.2423 0.9241 0.2196 0.0566 Uiso 0.57576 0
H34 H 0.278 0.9411 0.1901 0.0566 Uiso 0.57576 0
H35 H 0.0425 0.9334 0.0613 0.1453 Uiso 0.60053 0
H36 H 0.0661 1.0072 0.082 0.1453 Uiso 0.60053 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_3
_geom_angle_publ_flag
MN1 MN1 MN2 57.97(9) 3_555 3_555 no
MN1 MN1 MN2 63.42(10) 3_555 . no
MN1 MN1 MN4 120.28(14) 3_555 . no
MN1 MN1 O8 85.8(3) 3_555 . no
MN1 MN1 O9 41.5(5) 3_555 1_455 no
MN1 MN1 O9 42.7(4) 3_555 3_655 no
MN1 MN1 O10 89.0(3) 3_555 . no
MN1 MN1 O11 130.3(5) 3_555 . no
MN1 MN1 O16 136.7(5) 3_555 . no
MN2 MN1 MN2 58.23(14) . 3_555 no
MN2 MN1 MN2 58.23(14) 3_555 . no
MN2 MN1 MN4 178.25(12) 3_555 . no
MN2 MN1 MN4 121.43(18) . . no
MN2 MN1 O8 39.6(4) 3_555 . no
MN2 MN1 O8 42.2(5) . . no
MN2 MN1 O9 39.48(6) 3_555 1_455 no
MN2 MN1 O9 82.0(3) 3_555 3_655 no
MN2 MN1 O9 85.6(3) . 1_455 no
MN2 MN1 O9 42.84(8) . 3_655 no
MN2 MN1 O10 136.5(4) 3_555 . no
MN2 MN1 O10 134.5(5) . . no
MN2 MN1 O11 137.91(11) 3_555 . no
MN2 MN1 O11 87.4(3) . . no
MN2 MN1 O16 94.1(3) 3_555 . no
MN2 MN1 O16 132.59(8) . . no
MN4 MN1 O8 141.6(4) . . no
MN4 MN1 O9 139.32(7) . 1_455 no
MN4 MN1 O9 96.7(3) . 3_655 no
MN4 MN1 O10 42.2(4) . . no
MN4 MN1 O11 42.98(9) . . no
MN4 MN1 O16 87.3(3) . . no
O8 MN1 O9 79.1(4) . 1_455 no
O8 MN1 O9 84.0(5) . 3_655 no
O8 MN1 O10 174.8(5) . . no
O8 MN1 O11 98.9(4) . . no
O8 MN1 O16 91.3(5) . . no
O9 MN1 O9 83.2(7) 3_655 1_455 no
O9 MN1 O9 83.2(7) 1_455 3_655 no
O9 MN1 O10 97.1(4) 1_455 . no
O9 MN1 O10 92.1(5) 3_655 . no
O9 MN1 O11 171.4(7) 1_455 . no
O9 MN1 O11 88.3(6) 3_655 . no
O9 MN1 O16 95.5(6) 1_455 . no
O9 MN1 O16 175.25(13) 3_655 . no
O10 MN1 O11 84.4(4) . . no
O10 MN1 O16 92.6(4) . . no
O11 MN1 O16 92.9(6) . . no
MN1 MN2 MN1 58.61(10) . 3_555 no
MN1 MN2 MN1 58.61(10) 3_555 . no
MN1 MN2 MN2 58.13(10) 3_555 3_555 no
MN1 MN2 MN2 63.63(12) . 3_555 no
MN1 MN2 MN6 178.13(19) 3_555 . no
MN1 MN2 MN6 120.84(12) . . no
MN1 MN2 O8 39.83(6) 3_555 3_555 no
MN1 MN2 O8 82.6(3) 3_555 . no
MN1 MN2 O8 86.5(3) . 3_555 no
MN1 MN2 O8 43.25(10) . . no
MN1 MN2 O9 39.7(4) 3_555 3_655 no
MN1 MN2 O9 41.9(4) . 3_655 no
MN1 MN2 O12 138.07(8) 3_555 . no
MN1 MN2 O12 87.6(3) . . no
MN1 MN2 O13 136.0(4) 3_555 . no
MN1 MN2 O13 134.6(5) . . no
MN1 MN2 O26 94.4(3) 3_555 1_455 no
MN1 MN2 O26 132.94(9) . 1_455 no
MN2 MN2 MN6 119.99(14) 3_555 . no
MN2 MN2 O8 42.1(5) 3_555 3_555 no
MN2 MN2 O8 42.9(4) 3_555 . no
MN2 MN2 O9 85.7(5) 3_555 3_655 no
MN2 MN2 O12 131.0(5) 3_555 . no
MN2 MN2 O13 88.7(5) 3_555 . no
MN2 MN2 O26 136.9(4) 3_555 1_455 no
MN6 MN2 O8 139.07(9) . 3_555 no
MN6 MN2 O8 95.9(3) . . no
MN6 MN2 O9 141.3(4) . 3_655 no
MN6 MN2 O12 42.74(7) . . no
MN6 MN2 O13 42.9(4) . . no
MN6 MN2 O26 87.2(3) . 1_455 no
O8 MN2 O8 84.1(5) . 3_555 no
O8 MN2 O8 84.1(5) 3_555 . no
O8 MN2 O9 79.6(4) 3_555 3_655 no
O8 MN2 O9 84.1(5) . 3_655 no
O8 MN2 O12 172.8(7) 3_555 . no
O8 MN2 O12 88.8(6) . . no
O8 MN2 O13 96.2(4) 3_555 . no
O8 MN2 O13 91.8(5) . . no
O8 MN2 O26 95.1(6) 3_555 1_455 no
O8 MN2 O26 176.11(6) . 1_455 no
O9 MN2 O12 98.7(3) 3_655 . no
O9 MN2 O13 174.4(7) 3_655 . no
O9 MN2 O26 92.0(5) 3_655 1_455 no
O12 MN2 O13 85.0(4) . . no
O12 MN2 O26 91.9(6) . 1_455 no
O13 MN2 O26 92.1(5) . 1_455 no
O10 MN3 O10 92.6(4) . 3_555 no
O10 MN3 O10 92.6(4) 3_555 . no
O10 MN3 O36 92.5(3) . . no
O10 MN3 O36 92.5(3) 3_555 3_555 no
O10 MN3 O36 174.6(4) . 3_555 no
O10 MN3 O36 174.6(4) 3_555 . no
O10 MN3 O36 92.5(3) . . no
O10 MN3 O36 92.5(3) 3_555 3_555 no
O10 MN3 O46 90.3(6) . 3_655 no
O10 MN3 O46 90.3(6) 3_555 1_455 no
O10 MN3 O46 93.8(6) . 1_455 no
O10 MN3 O46 93.8(6) 3_555 3_655 no
O10 MN3 O46 90.3(6) . 3_655 no
O10 MN3 O46 90.3(6) 3_555 1_455 no
O36 MN3 O36 82.4(4) . 3_555 no
O36 MN3 O36 82.4(4) 3_555 . no
O36 MN3 O46 84.4(6) . 3_655 no
O36 MN3 O46 84.4(6) 3_555 1_455 no
O36 MN3 O46 91.1(6) . 1_455 no
O36 MN3 O46 91.1(6) 3_555 3_655 no
O36 MN3 O46 84.4(5) . 3_655 no
O36 MN3 O46 84.4(5) 3_555 1_455 no
O46 MN3 O46 173.98(5) 1_455 3_655 no
O46 MN3 O46 173.98(5) 3_655 1_455 no
MN1 MN4 O10 41.57(7) . . no
MN1 MN4 O11 42.3(4) . . no
MN1 MN4 O18 77.7(3) . . no
MN1 MN4 O38 136.8(5) . . no
MN1 MN4 O48 98.6(2) . . no
MN1 MN4 O56 137.36(7) . . no
O10 MN4 O11 83.1(4) . . no
O10 MN4 O18 85.4(6) . . no
O10 MN4 O38 96.9(4) . . no
O10 MN4 O48 91.9(6) . . no
O10 MN4 O56 178.8(3) . . no
O11 MN4 O18 85.6(5) . . no
O11 MN4 O38 175.5(7) . . no
O11 MN4 O48 91.5(5) . . no
O11 MN4 O56 96.0(4) . . no
O18 MN4 O38 89.9(5) . . no
O18 MN4 O48 176.2(3) . . no
O18 MN4 O56 93.8(6) . . no
O38 MN4 O48 93.0(5) . . no
O38 MN4 O56 84.0(4) . . no
O48 MN4 O56 88.8(6) . . no
O11 MN5 O12 92.0(5) . . no
O11 MN5 O14 93.2(5) . . no
O11 MN5 O15 92.1(6) . . no
O11 MN5 O58 92.7(5) . . no
O11 MN5 O66 174.3(3) . . no
O12 MN5 O14 89.9(5) . . no
O12 MN5 O15 94.5(5) . . no
O12 MN5 O58 175.2(6) . . no
O12 MN5 O66 93.2(5) . . no
O14 MN5 O15 173.0(5) . . no
O14 MN5 O58 89.6(5) . . no
O14 MN5 O66 84.8(6) . . no
O15 MN5 O58 85.5(5) . . no
O15 MN5 O66 89.6(5) . . no
O58 MN5 O66 82.0(5) . . no
MN2 MN6 O12 41.8(4) . . no
MN2 MN6 O13 41.50(8) . . no
MN2 MN6 O28 78.0(3) . . no
MN2 MN6 O68 136.94(10) . . no
MN2 MN6 O76 98.5(3) . . no
MN2 MN6 O86 136.9(4) . . no
O12 MN6 O13 82.8(4) . . no
O12 MN6 O28 85.0(5) . . no
O12 MN6 O68 96.1(4) . . no
O12 MN6 O76 90.6(5) . . no
O12 MN6 O86 176.0(7) . . no
O13 MN6 O28 84.9(6) . . no
O13 MN6 O68 177.0(6) . . no
O13 MN6 O76 94.2(6) . . no
O13 MN6 O86 96.6(4) . . no
O28 MN6 O68 92.2(6) . . no
O28 MN6 O76 175.60(13) . . no
O28 MN6 O86 91.0(5) . . no
O68 MN6 O76 88.6(6) . . no
O68 MN6 O86 84.4(4) . . no
O76 MN6 O86 93.4(5) . . no
O13 MN7 O13 92.5(7) . 3_555 no
O13 MN7 O13 92.5(7) 3_555 . no
O13 MN7 O78 94.0(5) . 3_655 no
O13 MN7 O78 94.0(5) 3_555 1_455 no
O13 MN7 O78 90.2(6) . 1_455 no
O13 MN7 O78 90.2(6) 3_555 3_655 no
O13 MN7 O78 90.2(6) . 1_455 no
O13 MN7 O78 90.2(6) 3_555 3_655 no
O13 MN7 O78 94.0(5) . 3_655 no
O13 MN7 O78 94.0(5) 3_555 1_455 no
O13 MN7 O88 92.9(6) . 3_655 no
O13 MN7 O88 92.9(6) 3_555 1_455 no
O13 MN7 O88 174.3(5) . 1_455 no
O13 MN7 O88 174.3(5) 3_555 3_655 no
O13 MN7 O88 92.9(6) . 3_655 no
O13 MN7 O88 92.9(6) 3_555 1_455 no
O78 MN7 O78 174.06(3) 1_455 3_655 no
O78 MN7 O78 174.06(3) 3_655 1_455 no
O78 MN7 O88 91.1(5) 1_455 1_455 no
O78 MN7 O88 91.1(5) 3_655 3_655 no
O78 MN7 O88 84.4(5) 1_455 3_655 no
O78 MN7 O88 84.4(5) 3_655 1_455 no
O78 MN7 O88 91.1(5) 1_455 1_455 no
O78 MN7 O88 91.1(5) 3_655 3_655 no
O88 MN7 O88 81.7(8) 1_455 3_655 no
O88 MN7 O88 81.7(8) 3_655 1_455 no
CL45' CL45 C42 78(3) . 1_565 no
CL45 CL45' C42 58.8(18) . 1_565 no
CL95' CL95 C92 89.1(18) . . no
CL95 CL95' C92 57.9(14) . . no
CL105 CL102 C103 56.3(19) 3_656 . no
CL105 CL104 CL106 83(2) 3_656 8_556 no
CL105 CL104 C103 48.9(16) 3_656 . no
CL106 CL104 C103 47(3) 8_556 . no
CL102 CL105 CL104 132(4) 3_656 3_656 no
CL102 CL105 C103 83(3) 3_656 3_656 no
CL104 CL105 C103 58(3) 3_656 3_656 no
CL104 CL106 CL110 116(3) 8_556 8_556 no
CL104 CL106 C103 56(2) 8_556 8_556 no
CL110 CL106 C103 165.3(14) 8_556 8_556 no
CL110 CL107 C108 82(4) 8_556 . no
CL111 CL109 C108 80(3) . . no
CL106 CL110 CL107 123(3) 8_556 8_556 no
CL106 CL110 C108 169(4) 8_556 8_556 no
CL107 CL110 C108 68(4) 8_556 8_556 no
CL109 CL111 C108 65(3) . . no
MN1 O8 MN2 100.6(4) . 3_555 no
MN1 O8 MN2 94.5(6) . . no
MN2 O8 MN2 95.0(5) . 3_555 no
MN2 O8 MN2 95.0(5) 3_555 . no
MN1 O9 MN1 95.8(7) 3_655 1_655 no
MN1 O9 MN1 95.8(7) 1_655 3_655 no
MN1 O9 MN2 95.2(5) 3_655 3_655 no
MN1 O9 MN2 100.8(4) 1_655 3_655 no
MN1 O10 MN3 134.2(5) . . no
MN1 O10 MN3 134.2(5) . 3_555 no
MN1 O10 MN4 96.2(4) . . no
MN3 O10 MN4 122.5(5) . . no
MN3 O10 MN4 122.5(5) 3_555 . no
MN1 O11 MN4 94.7(5) . . no
MN1 O11 MN5 134.3(3) . . no
MN4 O11 MN5 128.4(7) . . no
MN2 O12 MN5 134.6(4) . . no
MN2 O12 MN6 95.4(4) . . no
MN5 O12 MN6 127.7(6) . . no
MN2 O13 MN6 95.6(4) . . no
MN2 O13 MN7 134.7(8) . . no
MN2 O13 MN7 134.7(8) . 3_555 no
MN6 O13 MN7 121.8(4) . . no
MN6 O13 MN7 121.8(4) . 3_555 no
MN1 O16 C17 125.4(15) . . no
MN4 O18 C17 124.0(12) . . no
MN2 O26 C27 127.7(11) 1_655 . no
MN6 O28 C27 124.2(16) . 1_455 no
MN3 O36 C37 134.7(7) . . no
MN3 O36 C37 134.7(7) 3_555 . no
MN4 O38 C37 133.5(9) . . no
MN3 O46 C47 134.4(12) 1_655 1_655 no
MN3 O46 C47 134.4(12) 3_655 1_655 no
MN4 O48 C47 129.8(15) . . no
MN4 O56 C57 135.0(6) . . no
MN5 O58 C57 136.4(11) . . no
MN5 O66 C67 135.2(13) . . no
MN6 O68 C67 132.8(7) . . no
MN6 O76 C77 125.5(12) . . no
MN7 O78 C77 132.4(16) 1_655 3_655 no
MN7 O78 C77 132.4(16) 3_655 3_655 no
MN6 O86 C87 134.0(13) . . no
MN7 O88 C87 131.4(6) 1_655 3_655 no
MN7 O88 C87 131.4(6) 3_655 3_655 no
O16 C17 O18 126(2) . . no
O16 C17 C19 116.9(19) . . no
O18 C17 C19 117.4(13) . . no
C17 C19 C20 120.7(18) . . no
C17 C19 C24 118.7(15) . . no
C20 C19 C24 121(3) . . no
C19 C20 C21 121.7(19) . . no
C20 C21 C22 115.1(17) . . no
CL25 C22 C21 116.5(17) . . no
CL25 C22 C23 119(2) . . no
C21 C22 C23 124(3) . . no
C22 C23 C24 118(2) . . no
C19 C24 C23 119.8(15) . . no
O26 C27 O28 123(2) . 1_655 no
O26 C27 C29 114.7(12) . . no
O28 C27 C29 123(2) 1_655 . no
C27 C29 C30 118.8(11) . . no
C27 C29 C34 121.3(17) . . no
C30 C29 C34 120(2) . . no
C29 C30 C31 121.7(11) . . no
C30 C31 C32 117.3(19) . . no
CL35 C32 C31 118.4(19) . . no
CL35 C32 C33 119.2(11) . . no
C31 C32 C33 122(3) . . no
C32 C33 C34 119.8(12) . . no
C29 C34 C33 119.0(17) . . no
O36 C37 O38 124.0(7) . . no
O36 C37 C39 118.6(12) . . no
O38 C37 C39 117.3(15) . . no
C37 C39 C40 116.3(19) . . no
C37 C39 C44 120.9(17) . . no
C40 C39 C44 117.6(10) . . no
C39 C40 C41 125(3) . . no
C39 C40 C41 125(3) . . no
C40 C41 C42 116(5) . . no
C40 C41 C42 116(5) . . no
CL45 C42 CL45' 43.3(12) 1_545 1_545 no
CL45 C42 C41 119(4) 1_545 . no
CL45 C42 C43 117(3) 1_545 . no
CL45' C42 C41 133(4) 1_545 . no
CL45' C42 C43 90(3) 1_545 . no
C41 C42 C43 124(2) . . no
C42 C43 C44 113(2) . . no
C39 C44 C43 119.6(18) . . no
C39 C40 C41 124(2) . . no
C39 C40 C41 124(2) . . no
C40 C41 C42 114(4) . . no
C40 C41 C42 114(4) . . no
C43 C42 C41 123(2) . . no
O46 C47 O48 123(2) 1_455 . no
O46 C47 C49 117.8(13) 1_455 1_455 no
O48 C47 C49 119.7(17) . 1_455 no
C47 C49 C50 120.2(14) 1_655 1_655 no
C47 C49 C54 119(2) 1_655 . no
C50 C49 C54 121(2) 1_655 . no
C49 C50 C51 119.8(15) 1_455 1_455 no
C50 C51 C52 117(2) 1_655 . no
CL55 C52 C51 118(2) . . no
CL55 C52 C53 117.8(16) . . no
C51 C52 C53 124(3) . . no
C52 C53 C54 116.0(18) . . no
C49 C54 C53 122(2) . . no
O56 C57 O58 122.5(16) . . no
O56 C57 C59 118.7(6) . . no
O58 C57 C59 118.8(15) . . no
C57 C59 C60 120.2(6) . . no
C57 C59 C64 121.3(15) . . no
C60 C59 C64 118.5(17) . . no
C59 C60 C61 120.1(6) . . no
C60 C61 C62 118.3(16) . . no
CL65 C62 C61 118.4(16) . . no
CL65 C62 C63 118.0(7) . . no
C61 C62 C63 123.6(19) . . no
C62 C63 C64 118.1(8) . . no
C59 C64 C63 121.3(16) . . no
O66 C67 O68 123.8(19) . . no
O66 C67 C69 120.6(13) . . no
O68 C67 C69 115.6(8) . . no
C67 C69 C70 122.4(14) . . no
C67 C69 C74 119.8(9) . . no
C70 C69 C74 117.7(19) . . no
C69 C70 C71 122.3(15) . . no
C70 C71 C72 117.8(10) . . no
CL75 C72 C71 119.2(10) . . no
CL75 C72 C73 118.1(15) . . no
C71 C72 C73 123(2) . . no
C72 C73 C74 116.9(15) . . no
C69 C74 C73 122.5(9) . . no
O76 C77 O78 126(3) . 3_655 no
O76 C77 C79 117.2(16) . . no
O78 C77 C79 117(3) 3_655 . no
C77 C79 C80 118(2) . . no
C77 C79 C84 119(3) . . no
C80 C79 C84 122(3) . . no
C79 C80 C81 116(3) . . no
C80 C81 C82 121(5) . . no
CL85 C82 C81 118(5) . . no
CL85 C82 C83 116(3) . . no
C81 C82 C83 126(5) . . no
C82 C83 C84 115(3) . . no
C79 C84 C83 119(3) . . no
O86 C87 O88 126.2(11) . 3_655 no
O86 C87 C89 119(2) . . no
O88 C87 C89 115.2(13) 3_655 . no
C87 C89 C90 125(2) . . no
C87 C89 C94 117.1(15) . . no
C87 C89 C94 117.1(15) . . no
C90 C89 C94 113.4(16) . . no
C90 C89 C94 113.4(16) . . no
C89 C90 C91 124(2) . . no
C90 C91 C92 116.4(14) . . no
C90 C91 C92 116.4(14) . . no
C90 C91 C92 117.1(14) . . no
C90 C91 C92 117.1(14) . . no
CL95 C92 CL95' 33.0(8) . . no
CL95 C92 C91 117.2(17) . . no
CL95 C92 C91 117.2(17) . . no
CL95 C92 C93 122(3) . . no
CL95 C92 C93 122(3) . . no
CL95' C92 C91 106(2) . . no
CL95' C92 C91 106(2) . . no
CL95' C92 C93 119(2) . . no
CL95' C92 C93 119(2) . . no
C91 C92 C93 120(3) . . no
C91 C92 C93 120(3) . . no
C91 C92 C93 120(3) . . no
C91 C92 C93 120(3) . . no
C92 C93 C94 119(4) . . no
C92 C93 C94 119(4) . . no
C89 C94 C93 121(3) . . no
C89 C94 C93 121(3) . . no
CL95' C92 C93 116(4) . . no
CL95' C92 C93 116(4) . . no
C91 C92 C93 121(3) . . no
C91 C92 C93 121(3) . . no
C91 C92 C93 121(3) . . no
C91 C92 C93 121(3) . . no
C92 C93 C94 119(4) . . no
C92 C93 C94 119(4) . . no
C89 C94 C93 119(3) . . no
C89 C94 C93 119(3) . . no
CL96 C97 CL98 106.5(10) . . no
CL99 C100 CL101 118(2) . . no
CL102 C103 CL104 108.1(15) . . no
CL102 C103 CL105 40(2) . 3_656 no
CL102 C103 CL106 109.3(17) . 8_556 no
CL104 C103 CL105 73(3) . 3_656 no
CL104 C103 CL106 77(4) . 8_556 no
CL105 C103 CL106 119(4) 3_656 8_556 no
CL107 C108 CL109 119.5(19) . . no
CL107 C108 CL110 31(2) . 8_556 no
CL107 C108 CL111 96(3) . . no
CL109 C108 CL110 111(3) . 8_556 no
CL109 C108 CL111 35.3(16) . . no
CL110 C108 CL111 105(2) 8_556 . no
C19 C20 H1 117(3) . . no
C21 C20 H1 120.9(14) . . no
C20 C21 H2 122(2) . . no
C22 C21 H2 122(3) . . no
C22 C23 H3 121(3) . . no
C24 C23 H3 120.7(19) . . no
C19 C24 H4 120(3) . . no
C23 C24 H4 120(2) . . no
C29 C30 H5 120(3) . 1_655 no
C31 C30 H5 118(2) . 1_655 no
C30 C31 H6 120.7(11) . . no
C32 C31 H6 122(3) . . no
C32 C33 H7 120(3) . . no
C34 C33 H7 120.7(19) . . no
C29 C34 H8 121(3) . . no
C33 C34 H8 120.3(10) . . no
C39 C40 H9 118.1(15) . . no
C41 C40 H9 117(4) . . no
C41 C40 H9 117(4) . . no
C40 C41 H10 120(4) . . no
C40 C41 H10 120(4) . . no
C40 C41 H10 120(4) . . no
C40 C41 H10 120(4) . . no
C42 C41 H10 123(3) . . no
C42 C41 H10 123(3) . . no
C42 C43 H11 122.9(13) . . no
C44 C43 H11 124(3) . . no
C39 C44 H12 119.0(8) . . no
C43 C44 H12 121.5(16) . . no
C39 C40 H9 117.6(15) . . no
C41 C40 H9 118(3) . . no
C41 C40 H9 118(3) . . no
C40 C41 H10 120(5) . . no
C40 C41 H10 120(5) . . no
C40 C41 H10 120(5) . . no
C40 C41 H10 120(5) . . no
C42 C41 H10 123(2) . . no
C42 C41 H10 123(2) . . no
C49 C50 H13 119(2) 1_455 . no
C51 C50 H13 121(2) 1_455 . no
C50 C51 H14 122.0(18) 1_655 1_655 no
C52 C51 H14 121(3) . 1_655 no
C52 C53 H15 119(3) . 1_655 no
C54 C53 H15 125(3) . 1_655 no
C49 C54 H16 121(3) . 1_655 no
C53 C54 H16 116.9(18) . 1_655 no
C59 C60 H17 118.5(17) . . no
C61 C60 H17 121.4(15) . . no
C60 C61 H18 121.6(5) . . no
C62 C61 H18 120.1(19) . . no
C62 C63 H19 122(2) . . no
C64 C63 H19 119.7(19) . . no
C59 C64 H20 118.0(18) . . no
C63 C64 H20 120.7(6) . . no
C69 C70 H21 118(2) . . no
C71 C70 H21 119.6(9) . . no
C70 C71 H22 121.4(17) . . no
C72 C71 H22 121(2) . . no
C72 C73 H23 122(2) . . no
C74 C73 H23 121.1(9) . . no
C69 C74 H24 118(2) . . no
C73 C74 H24 119.1(14) . . no
C79 C80 H25 116(4) . . no
C81 C80 H25 128(4) . . no
C80 C81 H26 107(4) . . no
C82 C81 H26 131(5) . . no
C82 C83 H27 116(4) . . no
C84 C83 H27 129(4) . . no
C79 C84 H28 124(3) . . no
C83 C84 H28 117(3) . . no
C89 C90 H29 117.3(11) . 1_465 no
C91 C90 H29 118.6(13) . 1_465 no
C90 C91 H30 122(2) . . no
C92 C91 H30 121.2(11) . . no
C92 C91 H30 121.2(11) . . no
C92 C93 H31 119(3) . . no
C92 C93 H31 119(3) . . no
C92 C93 H31 119(3) . . no
C92 C93 H31 119(3) . . no
C94 C93 H31 121(3) . . no
C94 C93 H31 121(3) . . no
C94 C93 H31 124(3) . . no
C94 C93 H31 124(3) . . no
C89 C94 H32 120(2) . . no
C89 C94 H32 120(2) . . no
C89 C94 H32 120(2) . . no
C89 C94 H32 120(2) . . no
C93 C94 H32 119(4) . . no
C93 C94 H32 119(4) . . no
C92 C93 H31 118.3(19) . . no
C92 C93 H31 118.3(19) . . no
C92 C93 H31 118.3(19) . . no
C92 C93 H31 118.3(19) . . no
C94 C93 H31 123(3) . . no
C94 C93 H31 123(3) . . no
C93 C94 H32 123(6) . . no
C93 C94 H32 123(6) . . no
C93 C94 H32 117(4) . . no
C93 C94 H32 117(4) . . no
CL96 C97 H33 111.2(19) . . no
CL96 C97 H34 110(5) . . no
CL98 C97 H33 111(4) . . no
CL98 C97 H34 109.4(14) . . no
H33 C97 H34 109(2) . . no
CL99 C100 H35 91(3) . . no
CL99 C100 H36 100(6) . . no
CL101 C100 H35 110(4) . . no
CL101 C100 H36 123(4) . . 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 MN1 2.836(5) 3_555 no
CL65 C62 1.76(2) . no
MN1 MN2 2.816(4) . no
CL75 C72 1.75(3) . no
MN1 MN2 2.971(3) 3_555 no
CL85 C82 1.74(5) . no
MN1 MN4 2.790(3) . no
CL95 CL95' 1.10(2) . no
MN1 O8 1.9357(14) . no
CL95 C92 1.71(2) . no
MN1 O9 1.889(15) 3_655 no
MN1 O9 1.933(12) 1_455 no
CL95' C92 2.021(18) . no
MN1 O10 1.8619(13) . no
MN1 O11 1.883(14) . no
CL96 C97 1.63(5) . no
MN1 O16 1.917(16) . no
CL98 C97 1.96(2) . no
MN2 MN2 2.819(8) 3_555 no
CL99 C100 1.63(7) . no
MN2 MN6 2.790(3) . no
CL101 C100 1.71(6) . no
MN2 O8 1.898(17) . no
CL102 CL105 1.17(6) 3_656 no
MN2 O8 1.926(13) 3_555 no
CL102 C103 1.80(3) . no
MN2 O9 1.9231(13) 3_655 no
CL104 CL105 1.91(7) 3_656 no
MN2 O12 1.869(12) . no
CL104 CL106 1.99(4) 8_556 no
MN2 O13 1.8576(10) . no
MN2 O26 1.892(17) 1_455 no
CL104 C103 1.70(6) . no
MN3 O10 1.925(7) . no
MN3 O10 1.925(7) 3_555 no
CL105 C103 1.51(3) 3_656 no
MN3 O36 1.989(7) . no
MN3 O36 1.989(7) 3_555 no
CL106 CL110 2.00(8) 8_556 no
MN3 O46 2.07(2) 1_455 no
MN3 O46 2.07(2) 3_655 no
MN4 O10 1.885(13) . no
CL106 C103 1.50(8) 8_556 no
MN4 O11 1.9082(15) . no
MN4 O18 2.211(18) . no
CL107 CL110 0.91(7) 8_556 no
MN4 O38 1.931(3) . no
MN4 O48 2.181(16) . no
CL107 C108 1.65(6) . no
MN4 O56 1.932(13) . no
CL109 CL111 1.00(4) . no
MN5 O11 1.878(13) . no
CL109 C108 1.57(3) . no
MN5 O12 1.873(9) . no
CL110 C108 1.76(9) 8_556 no
MN5 O14 2.189(18) . no
MN5 O15 2.186(14) . no
CL111 C108 1.71(6) . no
MN5 O58 1.950(9) . no
O16 C17 1.294(14) . no
MN5 O66 1.957(14) . no
O18 C17 1.22(3) . no
MN6 O12 1.9020(17) . no
O26 C27 1.32(3) . no
MN6 O13 1.907(13) . no
O28 C27 1.250(14) 1_455 no
MN6 O28 2.221(17) . no
O36 C37 1.25(2) . no
MN6 O68 1.966(14) . no
O38 C37 1.285(16) . no
MN6 O76 2.194(17) . no
O46 C47 1.27(2) 1_655 no
MN6 O86 1.913(3) . no
O48 C47 1.289(16) . no
MN7 O13 1.898(13) . no
MN7 O13 1.898(13) 3_555 no
O56 C57 1.27(2) . no
MN7 O78 2.134(12) 1_455 no
MN7 O78 2.134(12) 3_655 no
O58 C57 1.264(5) . no
MN7 O88 1.974(12) 1_455 no
MN7 O88 1.974(12) 3_655 no
O66 C67 1.256(8) . no
CL25 C22 1.77(4) . no
O68 C67 1.285(18) . no
CL35 C32 1.73(3) . no
O76 C77 1.30(3) . no
CL45 CL45' 1.44(3) . no
O78 C77 1.271(18) 3_655 no
CL45 C42 1.792(18) 1_565 no
O86 C87 1.230(18) . no
CL45' C42 2.05(5) 1_565 no
O88 C87 1.27(3) 3_655 no
C17 C19 1.51(4) . no
CL55 C52 1.76(3) . no
C19 C20 1.367(18) . no
C19 C24 1.38(3) . no
C73 C74 1.41(3) . no
C20 C21 1.41(5) . no
C77 C79 1.49(4) . no
C21 C22 1.39(3) . no
C79 C80 1.47(6) . no
C22 C23 1.37(2) . no
C79 C84 1.43(3) . no
C23 C24 1.39(5) . no
C80 C81 1.40(6) . no
C27 C29 1.47(4) . no
C81 C82 1.34(5) . no
C29 C30 1.41(3) . no
C82 C83 1.44(8) . no
C29 C34 1.368(11) . no
C83 C84 1.45(5) . no
C30 C31 1.39(4) . no
C87 C89 1.492(14) . no
C31 C32 1.372(12) . no
C89 C90 1.354(19) . no
C32 C33 1.39(3) . no
C89 C94 1.43(5) . no
C33 C34 1.40(4) . no
C89 C94 1.46(5) . no
C37 C39 1.458(10) . no
C90 C91 1.368(13) . no
C39 C40 1.47(5) . no
C91 C92 1.39(6) . no
C39 C44 1.36(2) . no
C91 C92 1.37(5) . no
C92 C93 1.38(4) . no
C40 C41 1.37(2) . no
C93 C94 1.34(3) . no
C41 C42 1.32(7) . no
C42 C43 1.58(7) . no
C92 C93 1.41(4) . no
C43 C44 1.402(10) . no
C40 C41 1.34(3) . no
C47 C49 1.48(3) 1_455 no
C49 C50 1.42(3) 1_655 no
C49 C54 1.37(2) . no
C50 C51 1.36(4) 1_455 no
C51 C52 1.38(2) . no
C52 C53 1.43(4) . no
C53 C54 1.35(4) . no
C57 C59 1.45(3) . no
C59 C60 1.44(2) . no
C59 C64 1.352(5) . no
C60 C61 1.39(3) . no
C61 C62 1.350(4) . no
C62 C63 1.37(3) . no
C63 C64 1.40(3) . no
C67 C69 1.45(3) . no
C69 C70 1.380(12) . no
C69 C74 1.39(2) . no
C70 C71 1.39(3) . no
C71 C72 1.40(3) . no
C72 C73 1.373(12) . no
C20 H1 0.98(2) . no
C21 H2 0.965(16) . no
C23 H3 0.97(2) . no
C24 H4 0.973(15) . no
C30 H5 0.983(9) 1_655 no
C31 H6 0.96(2) . no
C33 H7 0.979(10) . no
C34 H8 0.965(19) . no
C40 H9 0.98(3) . no
C41 H10 0.98(7) . no
C43 H11 1.00(3) . no
C44 H12 0.993(19) . no
C41 H10 0.99(4) . no
C50 H13 0.971(16) . no
C51 H14 0.97(3) 1_655 no
C53 H15 0.966(18) 1_655 no
C54 H16 0.98(3) 1_655 no
C60 H17 0.971(3) . no
C61 H18 0.980(18) . no
C63 H19 0.993(4) . no
C64 H20 0.975(18) . no
C70 H21 0.979(17) . no
C71 H22 0.990(8) . no
C73 H23 0.961(16) . no
C74 H24 0.979(10) . no
C80 H25 1.02(3) . no
C81 H26 1.08(4) . no
C83 H27 0.97(3) . no
C84 H28 0.97(3) . no
C90 H29 0.98(2) 1_465 no
C91 H30 0.976(14) . no
C93 H31 0.96(5) . no
C94 H32 0.96(3) . no
C93 H31 0.97(4) . no
C94 H32 0.98(3) . no
C97 H33 0.94(4) . no
C97 H34 0.97(3) . no
C100 H35 1.05(4) . no
C100 H36 0.850(19) . no
