#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:02:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347143.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_4347143
loop_
_publ_author_name
'Vinslava, Alina'
'Tasiopoulos, Anastasios J.'
'Wernsdorfer, Wolfgang'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Molecules at the Quantum-Classical Nanoparticle Interface: Giant Mn70
 Single-Molecule Magnets of ∼ 4 nm Diameter.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3419
_journal_page_last               3430
_journal_paper_doi               10.1021/acs.inorgchem.5b02790
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C336 H874 Cl98 Mn70 O360'
_chemical_formula_weight         17996.25
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.378(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   40.554(4)
_cell_length_b                   52.190(6)
_cell_length_c                   17.1744(19)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     34496(6)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43218
_diffrn_reflns_theta_full        20.73
_diffrn_reflns_theta_max         20.73
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.8734
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             18372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         15761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                6885
_reflns_number_total             15761
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b02790_si_002.cif
_cod_data_source_block           vi46
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4347143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.96029(4) 0.23363(4) 1.01328(12) 0.0772(7) Uani 1 1 d . . .
Mn2 Mn 0.98533(4) 0.27512(4) 0.91264(13) 0.0784(7) Uani 1 1 d . . .
Mn3 Mn 0.91942(5) 0.29335(4) 0.74228(13) 0.0859(7) Uani 1 1 d . . .
Mn4 Mn 0.89863(4) 0.26379(4) 0.85527(13) 0.0804(7) Uani 1 1 d . . .
Mn5 Mn 0.87571(4) 0.22376(4) 0.93788(12) 0.0777(7) Uani 1 1 d . . .
Mn6 Mn 0.81635(4) 0.27046(3) 0.86546(12) 0.0759(6) Uani 1 1 d . . .
Mn7 Mn 0.84090(4) 0.30991(3) 0.75907(13) 0.0779(7) Uani 1 1 d . . .
Mn8 Mn 0.80243(4) 0.32802(3) 0.85919(12) 0.0742(6) Uani 1 1 d . . .
Mn9 Mn 0.76241(4) 0.30012(3) 0.69583(12) 0.0759(6) Uani 1 1 d . . .
Mn10 Mn 0.68562(5) 0.32872(4) 0.59955(13) 0.0839(7) Uani 1 1 d . . .
Mn11 Mn 0.72559(5) 0.35410(4) 0.74536(13) 0.0823(7) Uani 1 1 d . . .
Mn12 Mn 0.75147(5) 0.37391(4) 0.90410(13) 0.0862(7) Uani 1 1 d . . .
Mn13 Mn 0.67268(5) 0.39116(4) 0.59066(13) 0.0886(7) Uani 1 1 d . . .
Mn14 Mn 0.71081(5) 0.41758(4) 0.75893(13) 0.0834(7) Uani 1 1 d . . .
Mn15 Mn 0.70861(5) 0.44353(4) 0.61117(14) 0.0866(7) Uani 1 1 d . . .
Mn16 Mn 0.64211(5) 0.44356(4) 0.66652(14) 0.0906(7) Uani 1 1 d . . .
Mn17 Mn 0.60175(7) 0.5000 0.6307(2) 0.0991(11) Uani 1 2 d S . .
Mn18 Mn 0.66539(7) 0.5000 0.59762(19) 0.0899(10) Uani 1 2 d S . .
Mn19 Mn 0.71661(8) 0.5000 0.5188(2) 0.1013(11) Uani 1 2 d S . .
Cl1 Cl 1.0246(3) 0.1911(3) 1.2911(9) 0.242(7) Uani 0.50 1 d P A 1
Cl2 Cl 1.03864(19) 0.17274(14) 1.2337(5) 0.096(3) Uani 0.50 1 d P B 2
Cl3 Cl 0.8635(2) 0.12963(14) 0.7270(5) 0.295(4) Uani 1 1 d . . .
Cl4 Cl 0.89790(19) 0.31513(19) 1.1319(6) 0.142(3) Uani 0.50 1 d P C 1
Cl5 Cl 0.9119(5) 0.3554(4) 1.0851(15) 0.399(13) Uani 0.50 1 d P C 2
Cl6 Cl 0.79189(9) 0.20873(6) 0.6108(2) 0.1058(13) Uani 1 1 d . . .
Cl7 Cl 0.68940(9) 0.26263(9) 0.8762(3) 0.1419(17) Uani 1 1 d . . .
Cl8 Cl 0.8394(4) 0.3988(3) 0.6201(10) 0.285(7) Uiso 0.50 1 d P D 1
Cl9 Cl 0.8078(4) 0.3788(3) 0.5557(11) 0.287(7) Uiso 0.50 1 d P D 2
Cl11 Cl 0.5738(6) 0.3061(5) 0.6590(18) 0.453(14) Uiso 0.50 1 d P E 2
Cl10 Cl 0.5720(4) 0.3136(3) 0.5611(10) 0.257(6) Uiso 0.50 1 d P E 1
Cl12 Cl 0.58039(12) 0.36560(10) 0.7464(4) 0.069(2) Uani 0.50 1 d P . .
Cl13 Cl 0.5748(2) 0.43215(12) 0.3455(4) 0.118(3) Uani 0.50 1 d P F 1
Cl14 Cl 0.6127(4) 0.4347(3) 0.3042(9) 0.246(6) Uiso 0.50 1 d P G 2
Cl15 Cl 0.7729(4) 0.5000 0.9419(8) 0.316(6) Uiso 1 2 d S H 1
O1 O 1.00772(15) 0.23199(14) 1.0853(5) 0.074(2) Uani 1 1 d . . .
O2 O 0.95511(19) 0.19637(14) 1.0224(5) 0.091(3) Uani 1 1 d . . .
O3 O 0.8978(2) 0.19240(13) 0.9989(5) 0.085(3) Uani 1 1 d . . .
O4 O 0.9407(2) 0.23809(17) 1.1111(6) 0.093(3) Uani 1 1 d . . .
O5 O 0.8802(2) 0.24277(16) 1.0519(6) 0.087(3) Uani 1 1 d . . .
O6 O 0.91742(16) 0.23648(13) 0.9275(5) 0.071(2) Uani 1 1 d . . .
O7 O 0.96966(16) 0.26988(13) 1.0063(5) 0.079(3) Uani 1 1 d . . .
O8 O 0.9853(2) 0.31704(19) 0.9343(6) 0.085(3) Uani 1 1 d . . .
O9 O 1.0052(2) 0.28199(17) 0.8257(6) 0.083(3) Uani 1 1 d . . .
O10 O 0.9627(2) 0.29638(16) 0.7131(6) 0.097(3) Uani 1 1 d . . .
O11 O 0.94073(17) 0.27435(13) 0.8401(5) 0.078(2) Uani 1 1 d . . .
O12 O 0.93381(17) 0.33278(13) 0.7981(5) 0.079(2) Uani 1 1 d . . .
O13 O 0.9072(2) 0.2603(2) 0.6607(7) 0.101(4) Uani 1 1 d . . .
O14 O 0.89139(19) 0.23499(16) 0.7502(6) 0.080(3) Uani 1 1 d . . .
O15 O 0.8944(2) 0.31282(17) 0.6421(6) 0.098(3) Uani 1 1 d . . .
O16 O 0.8401(2) 0.31721(15) 0.6448(5) 0.079(3) Uani 1 1 d . . .
O17 O 0.87999(16) 0.28950(13) 0.7750(5) 0.079(3) Uani 1 1 d . . .
O18 O 0.86773(19) 0.19959(14) 0.8227(5) 0.094(3) Uani 1 1 d . K .
O19 O 0.85654(15) 0.25132(13) 0.8699(5) 0.069(2) Uani 1 1 d . . .
O20 O 0.90859(19) 0.29055(16) 0.9706(5) 0.102(3) Uani 1 1 d . . .
O21 O 0.8299(2) 0.21026(15) 0.9368(5) 0.076(3) Uani 1 1 d . . .
O22 O 0.79082(17) 0.23929(16) 0.8736(5) 0.072(3) Uani 1 1 d . . .
O23 O 0.82866(18) 0.27455(13) 0.9997(5) 0.079(2) Uani 1 1 d . . .
O24 O 0.83791(16) 0.30284(12) 0.8643(5) 0.072(2) Uani 1 1 d . . .
O25 O 0.80118(16) 0.27669(13) 0.7206(5) 0.071(2) Uani 1 1 d . . .
O26 O 0.79650(16) 0.32556(12) 0.7447(4) 0.064(2) Uani 1 1 d . . .
O27 O 0.77445(19) 0.29047(14) 0.8373(5) 0.077(3) Uani 1 1 d . . .
O28 O 0.87087(19) 0.34606(17) 0.8002(6) 0.080(3) Uani 1 1 d . . .
O29 O 0.8378(2) 0.36095(14) 0.8719(5) 0.083(3) Uani 1 1 d . . .
O30 O 0.76671(18) 0.30977(14) 0.5732(5) 0.084(3) Uani 1 1 d . . .
O31 O 0.8115(2) 0.32702(18) 0.9779(6) 0.085(3) Uani 1 1 d . . .
O32 O 0.7810(2) 0.35865(19) 1.0114(5) 0.094(3) Uani 1 1 d . . .
O33 O 0.76205(18) 0.34704(14) 0.8427(4) 0.082(3) Uani 1 1 d . . .
O34 O 0.7634(2) 0.37306(17) 0.6826(6) 0.126(4) Uani 1 1 d . . .
O35 O 0.72580(16) 0.32217(13) 0.6903(5) 0.072(2) Uani 1 1 d . . .
O36 O 0.7310(2) 0.27238(13) 0.6430(5) 0.074(3) Uani 1 1 d . . .
O37 O 0.6838(2) 0.29403(17) 0.5581(5) 0.087(3) Uani 1 1 d . . .
O38 O 0.7131(2) 0.33964(17) 0.5208(6) 0.089(4) Uani 1 1 d . . .
O39 O 0.6919(2) 0.38059(18) 0.4926(6) 0.097(3) Uani 1 1 d . . .
O40 O 0.65064(19) 0.31397(16) 0.6716(5) 0.104(3) Uani 1 1 d . E .
O41 O 0.6417(2) 0.33488(17) 0.5110(6) 0.100(3) Uani 1 1 d . . .
O42 O 0.62785(19) 0.37594(18) 0.5279(6) 0.101(3) Uani 1 1 d . . .
O43 O 0.68626(17) 0.36085(13) 0.6502(5) 0.081(3) Uani 1 1 d . . .
O44 O 0.6881(3) 0.3370(2) 0.8011(7) 0.093(4) Uani 1 1 d . . .
O45 O 0.7080(2) 0.35395(18) 0.9285(7) 0.103(4) Uani 1 1 d . . .
O46 O 0.72395(17) 0.38510(13) 0.8016(4) 0.075(2) Uani 1 1 d . . .
O47 O 0.79948(17) 0.39751(14) 0.9099(5) 0.084(3) Uani 1 1 d . . .
O48 O 0.7394(2) 0.40405(18) 0.9622(5) 0.087(3) Uani 1 1 d . . .
O49 O 0.7076(2) 0.42987(16) 0.8658(7) 0.087(3) Uani 1 1 d . . .
O50 O 0.76519(19) 0.43254(16) 0.7992(6) 0.082(3) Uani 1 1 d . . .
O51 O 0.7618(2) 0.45599(17) 0.6885(6) 0.083(3) Uani 1 1 d . . .
O52 O 0.71430(17) 0.40865(13) 0.6507(5) 0.077(2) Uani 1 1 d . . .
O53 O 0.65703(19) 0.42518(14) 0.5509(5) 0.088(3) Uani 1 1 d . . .
O54 O 0.65292(18) 0.40763(14) 0.7036(5) 0.088(3) Uani 1 1 d . . .
O55 O 0.7289(3) 0.43601(17) 0.5253(6) 0.097(3) Uani 1 1 d . . .
O56 O 0.7384(2) 0.47280(19) 0.4678(6) 0.108(3) Uani 1 1 d . . .
O57 O 0.69161(17) 0.44839(13) 0.7018(5) 0.072(2) Uani 1 1 d . . .
O58 O 0.63796(19) 0.45562(17) 0.7845(5) 0.096(3) Uani 1 1 d . . .
O59 O 0.6198(3) 0.5000 0.7649(8) 0.085(4) Uani 1 2 d S . .
O60 O 0.6967(4) 0.5000 0.7359(9) 0.128(5) Uani 1 2 d S . .
O61 O 0.7701(3) 0.5000 0.6221(7) 0.091(4) Uani 1 2 d S . .
O62 O 0.6309(6) 0.5000 0.4656(11) 0.137(8) Uani 1 2 d S . .
O63 O 0.6742(4) 0.5000 0.4048(10) 0.105(5) Uani 1 2 d S . .
O64 O 0.6950(2) 0.47567(14) 0.5677(5) 0.090(3) Uani 1 1 d . . .
O65 O 0.63411(17) 0.47606(13) 0.6182(5) 0.086(3) Uani 1 1 d . . .
O66 O 0.5923(2) 0.43537(17) 0.6309(6) 0.109(4) Uani 1 1 d . . .
O67 O 0.5667(2) 0.4728(2) 0.6346(7) 0.129(4) Uani 1 1 d . . .
O68 O 0.5747(3) 0.5000 0.4927(8) 0.135(5) Uani 1 2 d S . .
C1 C 1.0191(3) 0.2152(3) 1.1528(10) 0.090(5) Uiso 1 1 d . . .
H1A H 1.0105 0.1978 1.1339 0.136 Uiso 0.50 1 d PR I 1
H1B H 1.0448 0.2146 1.1701 0.136 Uiso 0.50 1 d PR I 1
C2 C 1.0117(8) 0.2193(5) 1.2047(19) 0.119(11) Uiso 0.50 1 d P A 1
H2A H 1.0246 0.2342 1.2298 0.143 Uiso 0.50 1 d PR A 1
H2B H 0.9873 0.2231 1.1908 0.143 Uiso 0.50 1 d PR A 1
C3 C 1.0324(5) 0.1909(4) 1.1467(13) 0.057(6) Uiso 0.50 1 d P B 2
H3A H 1.0163 0.1823 1.1008 0.069 Uiso 0.50 1 d PR B 2
H3B H 1.0539 0.1929 1.1353 0.069 Uiso 0.50 1 d PR B 2
C4 C 0.9300(4) 0.1825(3) 1.0235(8) 0.089(5) Uiso 1 1 d . . .
C5 C 0.9342(3) 0.1562(2) 1.0525(8) 0.107(5) Uiso 1 1 d . . .
H5A H 0.9582 0.1513 1.0679 0.160 Uiso 1 1 d R . .
H5B H 0.9261 0.1548 1.0991 0.160 Uiso 1 1 d R . .
H5C H 0.9207 0.1451 1.0097 0.160 Uiso 1 1 d R . .
C6 C 0.9099(5) 0.2431(3) 1.1131(12) 0.112(5) Uani 1 1 d . . .
C7 C 0.9057(3) 0.2509(4) 1.1989(11) 0.173(8) Uani 1 1 d . . .
H7A H 0.9280 0.2509 1.2404 0.259 Uiso 1 1 d R . .
H7B H 0.8953 0.2676 1.1958 0.259 Uiso 1 1 d R . .
H7C H 0.8909 0.2385 1.2124 0.259 Uiso 1 1 d R . .
C8 C 1.0000 0.3283(5) 1.0000 0.105(9) Uani 1 2 d S . .
C9 C 1.0000 0.3591(4) 1.0000 0.116(7) Uani 1 2 d S . .
H9A H 1.0120 0.3652 1.0543 0.173 Uiso 0.50 1 d PR . .
H9B H 1.0115 0.3652 0.9626 0.173 Uiso 0.50 1 d PR . .
H9C H 0.9765 0.3652 0.9831 0.173 Uiso 0.50 1 d PR . .
C10 C 0.9950(5) 0.2906(3) 0.7535(12) 0.109(6) Uani 1 1 d . . .
C11 C 1.0196(3) 0.2968(3) 0.7031(9) 0.143(7) Uani 1 1 d . . .
H11A H 1.0073 0.3034 0.6495 0.214 Uiso 1 1 d R . .
H11B H 1.0366 0.3091 0.7324 0.214 Uiso 1 1 d R . .
H11C H 1.0310 0.2811 0.6979 0.214 Uiso 1 1 d R . .
C12 C 0.8975(3) 0.2392(4) 0.6785(11) 0.089(5) Uani 1 1 d . . .
C13 C 0.8892(3) 0.2169(3) 0.6198(8) 0.100(5) Uani 1 1 d . . .
H13A H 0.8942 0.2224 0.5713 0.150 Uiso 1 1 d R . .
H13B H 0.9040 0.2028 0.6442 0.150 Uiso 1 1 d R . .
H13C H 0.8653 0.2117 0.6053 0.150 Uiso 1 1 d R . .
C14 C 0.8635(5) 0.3173(3) 0.6074(12) 0.098(6) Uani 1 1 d . . .
C15 C 0.8515(4) 0.3246(3) 0.5176(9) 0.131(6) Uani 1 1 d . . .
H15A H 0.8268 0.3275 0.4982 0.196 Uiso 1 1 d R . .
H15B H 0.8633 0.3401 0.5117 0.196 Uiso 1 1 d R . .
H15C H 0.8574 0.3112 0.4862 0.196 Uiso 1 1 d R . .
C16 C 0.8665(6) 0.1719(4) 0.8040(14) 0.225(10) Uiso 1 1 d . . .
H16A H 0.8908 0.1659 0.8184 0.270 Uiso 1 1 calc R J 1
H16B H 0.8562 0.1633 0.8424 0.270 Uiso 1 1 calc R J 1
C17 C 0.8493(6) 0.1625(4) 0.7268(15) 0.085(8) Uiso 0.50 1 d P K 1
H17A H 0.8245 0.1634 0.7143 0.102 Uiso 0.50 1 d PR K 1
H17B H 0.8561 0.1725 0.6875 0.102 Uiso 0.50 1 d PR K 1
C18 C 0.8985(9) 0.1449(6) 0.844(2) 0.179(15) Uiso 0.50 1 d P K 2
H18A H 0.9172 0.1516 0.8266 0.215 Uiso 0.50 1 d PR K 2
H18B H 0.9068 0.1365 0.8962 0.215 Uiso 0.50 1 d PR K 2
C19 C 0.9081(4) 0.3170(3) 0.9905(12) 0.168(7) Uiso 1 1 d . C .
H19A H 0.8849 0.3231 0.9653 0.201 Uiso 1 1 d R L 1
H19B H 0.9224 0.3255 0.9635 0.201 Uiso 1 1 d R L 1
C20 C 0.9205(6) 0.3263(4) 1.0817(14) 0.195(9) Uiso 1 1 d . . .
H20A H 0.9445 0.3220 1.1074 0.234 Uiso 1 1 d R C 1
H20B H 0.9185 0.3447 1.0818 0.234 Uiso 1 1 d R C 1
C21 C 0.8003(4) 0.2182(3) 0.9078(8) 0.076(5) Uani 1 1 d . . .
C22 C 0.7700(3) 0.2008(2) 0.9145(7) 0.083(4) Uani 1 1 d . . .
H22A H 0.7476 0.2084 0.8896 0.125 Uiso 1 1 d R . .
H22B H 0.7715 0.1850 0.8870 0.125 Uiso 1 1 d R . .
H22C H 0.7732 0.1974 0.9713 0.125 Uiso 1 1 d R . .
C23 C 0.8043(3) 0.2582(2) 0.6610(8) 0.080(4) Uiso 1 1 d . . .
H23A H 0.8275 0.2571 0.6576 0.096 Uiso 1 1 d R . .
H23B H 0.7887 0.2626 0.6078 0.096 Uiso 1 1 d R . .
C24 C 0.7934(3) 0.2326(2) 0.6883(7) 0.087(4) Uiso 1 1 d . . .
H24A H 0.8100 0.2276 0.7396 0.104 Uiso 1 1 d R . .
H24B H 0.7710 0.2340 0.6957 0.104 Uiso 1 1 d R . .
C25 C 0.7501(3) 0.2863(2) 0.8803(8) 0.087(4) Uani 1 1 d . . .
H25A H 0.7417 0.3021 0.8952 0.104 Uiso 1 1 d R . .
H25B H 0.7602 0.2762 0.9288 0.104 Uiso 1 1 d R . .
C26 C 0.7190(3) 0.2712(2) 0.8226(7) 0.085(4) Uiso 1 1 d . . .
H26A H 0.7075 0.2818 0.7762 0.102 Uiso 1 1 d R . .
H26B H 0.7279 0.2561 0.8040 0.102 Uiso 1 1 d R . .
C27 C 0.8639(4) 0.3631(3) 0.8457(9) 0.078(5) Uani 1 1 d . . .
C28 C 0.8868(3) 0.3858(2) 0.8666(9) 0.127(6) Uani 1 1 d . . .
H28A H 0.9041 0.3836 0.8398 0.190 Uiso 1 1 d R . .
H28B H 0.8737 0.4011 0.8465 0.190 Uiso 1 1 d R . .
H28C H 0.8979 0.3872 0.9247 0.190 Uiso 1 1 d R . .
C29 C 0.8019(3) 0.3386(3) 1.0288(12) 0.089(6) Uani 1 1 d . . .
C30 C 0.8142(3) 0.3327(3) 1.1182(9) 0.111(5) Uani 1 1 d . . .
H30A H 0.8290 0.3179 1.1269 0.166 Uiso 1 1 d R . .
H30B H 0.8269 0.3469 1.1490 0.166 Uiso 1 1 d R . .
H30C H 0.7945 0.3290 1.1361 0.166 Uiso 1 1 d R . .
C31 C 0.7899(8) 0.3832(6) 0.6674(19) 0.110(11) Uiso 0.50 1 d P D .
H31A H 0.7971 0.3681 0.6453 0.132 Uiso 0.50 1 d PR M 1
H31B H 0.8059 0.3844 0.7220 0.132 Uiso 0.50 1 d PR M 1
C32 C 0.8028(8) 0.3980(6) 0.633(2) 0.125(11) Uiso 0.50 1 d P . .
H32A H 0.7864 0.4000 0.5795 0.150 Uiso 0.50 1 d PR D 1
H32B H 0.8017 0.4137 0.6618 0.150 Uiso 0.50 1 d PR D 1
C33 C 0.7008(4) 0.2735(3) 0.5844(9) 0.078(4) Uani 1 1 d . . .
C34 C 0.6871(3) 0.2479(2) 0.5488(7) 0.087(4) Uani 1 1 d . . .
H34A H 0.7029 0.2342 0.5722 0.130 Uiso 1 1 d R . .
H34B H 0.6657 0.2452 0.5603 0.130 Uiso 1 1 d R . .
H34C H 0.6827 0.2483 0.4906 0.130 Uiso 1 1 d R . .
C35 C 0.7096(4) 0.3590(4) 0.4839(11) 0.107(6) Uani 1 1 d . . .
C36 C 0.7250(5) 0.3637(3) 0.4161(11) 0.174(8) Uani 1 1 d . . .
H36A H 0.7198 0.3804 0.3919 0.262 Uiso 1 1 d R . .
H36B H 0.7497 0.3618 0.4397 0.262 Uiso 1 1 d R . .
H36C H 0.7162 0.3509 0.3747 0.262 Uiso 1 1 d R . .
C37 C 0.6269(7) 0.2944(5) 0.6597(16) 0.089(9) Uiso 0.50 1 d P . .
H37A H 0.6173 0.2970 0.7036 0.106 Uiso 0.50 1 d PR E 1
H37B H 0.6415 0.2796 0.6757 0.106 Uiso 0.50 1 d PR E 1
C38 C 0.6013(7) 0.2862(5) 0.6023(18) 0.114(10) Uiso 0.50 1 d P E .
H38A H 0.6087 0.2784 0.5600 0.137 Uiso 0.50 1 d PR N 1
H38B H 0.5895 0.2735 0.6242 0.137 Uiso 0.50 1 d PR N 1
C39 C 0.6222(4) 0.3531(3) 0.4962(10) 0.118(7) Uani 1 1 d . . .
C40 C 0.5861(3) 0.3511(2) 0.4329(10) 0.174(9) Uani 1 1 d . . .
H40A H 0.5829 0.3342 0.4101 0.261 Uiso 1 1 d R . .
H40B H 0.5688 0.3545 0.4590 0.261 Uiso 1 1 d R . .
H40C H 0.5839 0.3634 0.3899 0.261 Uiso 1 1 d R . .
C41 C 0.6871(4) 0.3401(4) 0.8725(15) 0.110(9) Uani 1 1 d . . .
C42 C 0.6569(3) 0.3309(3) 0.9018(9) 0.138(6) Uani 1 1 d . . .
H42A H 0.6419 0.3208 0.8583 0.208 Uiso 1 1 d R . .
H42B H 0.6660 0.3205 0.9499 0.208 Uiso 1 1 d R . .
H42C H 0.6439 0.3449 0.9139 0.208 Uiso 1 1 d R . .
C43 C 0.7216(4) 0.4239(3) 0.9419(13) 0.102(6) Uani 1 1 d . . .
C44 C 0.7172(4) 0.4404(3) 1.0099(10) 0.134(6) Uani 1 1 d . . .
H44A H 0.7033 0.4553 0.9894 0.201 Uiso 1 1 d R . .
H44B H 0.7065 0.4303 1.0419 0.201 Uiso 1 1 d R . .
H44C H 0.7399 0.4456 1.0436 0.201 Uiso 1 1 d R . .
C45 C 0.7776(4) 0.4482(3) 0.7574(11) 0.082(5) Uani 1 1 d . . .
C46 C 0.8141(3) 0.4573(2) 0.7949(9) 0.119(6) Uani 1 1 d . . .
H46A H 0.8209 0.4687 0.7590 0.179 Uiso 1 1 d R . .
H46B H 0.8159 0.4659 0.8454 0.179 Uiso 1 1 d R . .
H46C H 0.8291 0.4426 0.8061 0.179 Uiso 1 1 d R . .
C47 C 0.6332(4) 0.3944(3) 0.7458(10) 0.010(4) Uiso 0.50 1 d P . .
H47A H 0.6205 0.4066 0.7668 0.012 Uiso 0.50 1 d PR . .
H47B H 0.6484 0.3850 0.7912 0.012 Uiso 0.50 1 d PR . .
C48 C 0.6095(4) 0.3774(3) 0.6927(10) 0.028(5) Uiso 0.50 1 d P . .
H48A H 0.5960 0.3861 0.6437 0.034 Uiso 0.50 1 d PR . .
H48B H 0.6217 0.3634 0.6779 0.034 Uiso 0.50 1 d PR . .
C49 C 0.7402(4) 0.4488(3) 0.4755(13) 0.110(6) Uani 1 1 d . . .
C50 C 0.7600(5) 0.4358(3) 0.4249(11) 0.163(8) Uani 1 1 d . . .
H50A H 0.7675 0.4469 0.3892 0.245 Uiso 1 1 d R . .
H50B H 0.7799 0.4281 0.4638 0.245 Uiso 1 1 d R . .
H50C H 0.7452 0.4227 0.3931 0.245 Uiso 1 1 d R . .
C51 C 0.6303(6) 0.4778(5) 0.8122(18) 0.074(8) Uiso 0.50 1 d P . .
C52 C 0.6321(7) 0.4820(5) 0.9015(19) 0.146(13) Uiso 0.50 1 d P . .
H52A H 0.6391 0.4669 0.9345 0.218 Uiso 0.50 1 d PR . .
H52B H 0.6495 0.4951 0.9206 0.218 Uiso 0.50 1 d PR . .
H52C H 0.6104 0.4881 0.9057 0.218 Uiso 0.50 1 d PR . .
C53 C 0.7253(9) 0.5000 0.793(3) 0.27(2) Uiso 1 2 d S H .
H53A H 0.7378 0.5151 0.7811 0.328 Uiso 0.50 1 calc PR . .
H53B H 0.7378 0.4849 0.7811 0.328 Uiso 0.50 1 calc PR . .
C54 C 0.7332(10) 0.5000 0.882(3) 0.30(2) Uiso 1 2 d S . .
H54A H 0.7217 0.4848 0.8959 0.359 Uiso 0.50 1 calc PR H 1
H54B H 0.7217 0.5152 0.8959 0.359 Uiso 0.50 1 calc PR H 1
C55 C 0.6421(9) 0.5000 0.403(2) 0.136(16) Uani 1 2 d S . .
C56 C 0.6142(7) 0.5000 0.3218(15) 0.179(12) Uani 1 2 d S . .
H56A H 0.6256 0.5000 0.2806 0.269 Uiso 1 2 d SR . .
H56B H 0.5999 0.4850 0.3158 0.269 Uiso 0.50 1 d PR . .
H56C H 0.5999 0.5150 0.3158 0.269 Uiso 0.50 1 d PR . .
C57 C 0.5665(6) 0.4485(3) 0.6265(11) 0.147(8) Uani 1 1 d . . .
C58 C 0.5323(3) 0.4353(3) 0.6150(13) 0.220(12) Uani 1 1 d . . .
H58A H 0.5333 0.4172 0.6072 0.329 Uiso 1 1 d R . .
H58B H 0.5272 0.4386 0.6650 0.329 Uiso 1 1 d R . .
H58C H 0.5144 0.4426 0.5697 0.329 Uiso 1 1 d R . .
C59 C 0.6325(4) 0.4308(3) 0.4741(10) 0.117(5) Uiso 1 1 d . . .
H59A H 0.6397 0.4474 0.4573 0.175 Uiso 1 1 d R G .
H59B H 0.6372 0.4178 0.4368 0.175 Uiso 1 1 d R . .
C60 C 0.6502(9) 0.4303(6) 0.423(2) 0.162(14) Uiso 0.50 1 d P G 2
H60A H 0.6672 0.4438 0.4331 0.195 Uiso 0.50 1 d PR G 2
H60B H 0.6617 0.4140 0.4282 0.195 Uiso 0.50 1 d PR G 2
C61 C 0.5973(6) 0.4317(4) 0.4520(14) 0.076(8) Uiso 0.50 1 d P F 1
H61A H 0.5903 0.4167 0.4752 0.092 Uiso 0.50 1 d PR F 1
H61B H 0.5916 0.4465 0.4784 0.092 Uiso 0.50 1 d PR F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Mn1 O1 169.6(3) . .
O6 Mn1 O7 91.4(3) . .
O1 Mn1 O7 84.7(3) . .
O6 Mn1 O2 92.5(3) . .
O1 Mn1 O2 90.9(3) . .
O7 Mn1 O2 175.1(3) . .
O6 Mn1 O4 97.4(3) . .
O1 Mn1 O4 92.5(3) . .
O7 Mn1 O4 94.2(4) . .
O2 Mn1 O4 88.2(4) . .
O6 Mn1 O1 91.2(3) . 2_757
O1 Mn1 O1 78.6(3) . 2_757
O7 Mn1 O1 80.4(3) . 2_757
O2 Mn1 O1 96.5(3) . 2_757
O4 Mn1 O1 170.0(3) . 2_757
O6 Mn1 Mn2 129.0(2) . 2_757
O1 Mn1 Mn2 47.6(2) . 2_757
O7 Mn1 Mn2 37.6(2) . 2_757
O2 Mn1 Mn2 138.2(2) . 2_757
O4 Mn1 Mn2 89.6(3) . 2_757
O1 Mn1 Mn2 80.92(18) 2_757 2_757
O6 Mn1 Mn2 83.9(2) . .
O1 Mn1 Mn2 87.3(2) . .
O7 Mn1 Mn2 35.7(2) . .
O2 Mn1 Mn2 142.0(3) . .
O4 Mn1 Mn2 129.7(3) . .
O1 Mn1 Mn2 45.98(18) 2_757 .
Mn2 Mn1 Mn2 54.90(8) 2_757 .
O11 Mn2 O7 92.8(3) . .
O11 Mn2 O7 169.9(3) . 2_757
O7 Mn2 O7 82.2(3) . 2_757
O11 Mn2 O9 92.4(4) . .
O7 Mn2 O9 174.3(3) . .
O7 Mn2 O9 93.0(4) 2_757 .
O11 Mn2 O8 94.7(3) . .
O7 Mn2 O8 89.0(3) . .
O7 Mn2 O8 94.0(3) 2_757 .
O9 Mn2 O8 88.2(4) . .
O11 Mn2 O1 94.6(3) . 2_757
O7 Mn2 O1 85.3(3) . 2_757
O7 Mn2 O1 76.3(3) 2_757 2_757
O9 Mn2 O1 96.6(3) . 2_757
O8 Mn2 O1 169.3(3) . 2_757
O11 Mn2 Mn2 134.7(3) . 2_757
O7 Mn2 Mn2 42.4(2) . 2_757
O7 Mn2 Mn2 42.1(2) 2_757 2_757
O9 Mn2 Mn2 132.1(3) . 2_757
O8 Mn2 Mn2 81.2(2) . 2_757
O1 Mn2 Mn2 88.6(2) 2_757 2_757
O11 Mn2 Mn1 133.5(2) . 2_757
O7 Mn2 Mn1 86.4(2) . 2_757
O7 Mn2 Mn1 37.8(2) 2_757 2_757
O9 Mn2 Mn1 91.7(3) . 2_757
O8 Mn2 Mn1 131.7(2) . 2_757
O1 Mn2 Mn1 39.00(16) 2_757 2_757
Mn2 Mn2 Mn1 63.73(6) 2_757 2_757
O11 Mn2 Mn1 86.5(2) . .
O7 Mn2 Mn1 36.0(2) . .
O7 Mn2 Mn1 84.3(2) 2_757 .
O9 Mn2 Mn1 146.9(3) . .
O8 Mn2 Mn1 124.8(3) . .
O1 Mn2 Mn1 50.6(2) 2_757 .
Mn2 Mn2 Mn1 61.38(7) 2_757 .
Mn1 Mn2 Mn1 66.35(7) 2_757 .
O17 Mn3 O11 82.7(3) . .
O17 Mn3 O10 176.9(4) . .
O11 Mn3 O10 94.2(4) . .
O17 Mn3 O15 93.6(4) . .
O11 Mn3 O15 176.3(4) . .
O10 Mn3 O15 89.5(4) . .
O17 Mn3 O13 93.8(4) . .
O11 Mn3 O13 95.9(4) . .
O10 Mn3 O13 86.6(4) . .
O15 Mn3 O13 84.1(4) . .
O17 Mn3 O12 95.8(3) . .
O11 Mn3 O12 96.6(3) . .
O10 Mn3 O12 84.5(3) . .
O15 Mn3 O12 84.0(3) . .
O13 Mn3 O12 165.2(4) . .
O17 Mn3 Mn4 42.3(2) . .
O11 Mn3 Mn4 42.0(2) . .
O10 Mn3 Mn4 134.7(3) . .
O15 Mn3 Mn4 134.3(3) . .
O13 Mn3 Mn4 87.3(3) . .
O12 Mn3 Mn4 107.4(2) . .
O6 Mn4 O11 96.7(3) . .
O6 Mn4 O17 175.1(4) . .
O11 Mn4 O17 82.2(3) . .
O6 Mn4 O19 81.3(3) . .
O11 Mn4 O19 177.1(3) . .
O17 Mn4 O19 99.7(3) . .
O6 Mn4 O14 87.0(3) . .
O11 Mn4 O14 88.8(3) . .
O17 Mn4 O14 88.2(3) . .
O19 Mn4 O14 89.0(3) . .
O6 Mn4 O20 88.2(3) . .
O11 Mn4 O20 91.1(3) . .
O17 Mn4 O20 96.6(3) . .
O19 Mn4 O20 90.8(3) . .
O14 Mn4 O20 175.1(3) . .
O6 Mn4 Mn3 136.3(2) . .
O11 Mn4 Mn3 42.5(2) . .
O17 Mn4 Mn3 41.3(2) . .
O19 Mn4 Mn3 138.7(2) . .
O14 Mn4 Mn3 78.9(2) . .
O20 Mn4 Mn3 104.3(2) . .
O6 Mn4 Mn5 40.9(2) . .
O11 Mn4 Mn5 137.4(2) . .
O17 Mn4 Mn5 139.8(2) . .
O19 Mn4 Mn5 40.5(2) . .
O14 Mn4 Mn5 86.0(3) . .
O20 Mn4 Mn5 90.7(2) . .
Mn3 Mn4 Mn5 164.94(10) . .
O19 Mn5 O6 83.0(3) . .
O19 Mn5 O21 93.7(3) . .
O6 Mn5 O21 174.3(3) . .
O19 Mn5 O3 172.9(4) . .
O6 Mn5 O3 94.1(3) . .
O21 Mn5 O3 88.7(3) . .
O19 Mn5 O5 96.5(3) . .
O6 Mn5 O5 95.9(3) . .
O21 Mn5 O5 89.0(3) . .
O3 Mn5 O5 90.3(3) . .
O19 Mn5 O18 88.1(3) . .
O6 Mn5 O18 89.9(3) . .
O21 Mn5 O18 85.4(3) . .
O3 Mn5 O18 85.4(3) . .
O5 Mn5 O18 173.0(3) . .
O19 Mn5 Mn4 41.95(19) . .
O6 Mn5 Mn4 41.1(2) . .
O21 Mn5 Mn4 135.3(3) . .
O3 Mn5 Mn4 134.6(2) . .
O5 Mn5 Mn4 99.7(2) . .
O18 Mn5 Mn4 87.3(2) . .
O19 Mn6 O24 94.4(3) . .
O19 Mn6 O27 168.2(4) . .
O24 Mn6 O27 83.5(3) . .
O19 Mn6 O22 91.5(3) . .
O24 Mn6 O22 173.1(3) . .
O27 Mn6 O22 91.4(3) . .
O19 Mn6 O23 95.8(3) . .
O24 Mn6 O23 88.4(3) . .
O27 Mn6 O23 95.8(3) . .
O22 Mn6 O23 87.5(3) . .
O19 Mn6 O25 92.9(3) . .
O24 Mn6 O25 80.6(3) . .
O27 Mn6 O25 75.4(3) . .
O22 Mn6 O25 102.7(3) . .
O23 Mn6 O25 166.5(3) . .
O19 Mn6 Mn8 131.9(2) . .
O24 Mn6 Mn8 37.5(2) . .
O27 Mn6 Mn8 46.9(2) . .
O22 Mn6 Mn8 136.4(2) . .
O23 Mn6 Mn8 85.42(19) . .
O25 Mn6 Mn8 81.10(18) . .
O19 Mn6 Mn7 86.7(2) . .
O24 Mn6 Mn7 34.5(2) . .
O27 Mn6 Mn7 85.1(2) . .
O22 Mn6 Mn7 149.9(3) . .
O23 Mn6 Mn7 122.6(2) . .
O25 Mn6 Mn7 47.52(17) . .
Mn8 Mn6 Mn7 54.47(6) . .
O17 Mn7 O24 93.3(3) . .
O17 Mn7 O26 170.0(3) . .
O24 Mn7 O26 82.3(3) . .
O17 Mn7 O16 90.2(3) . .
O24 Mn7 O16 175.6(3) . .
O26 Mn7 O16 93.9(3) . .
O17 Mn7 O28 94.8(3) . .
O24 Mn7 O28 93.1(3) . .
O26 Mn7 O28 94.3(3) . .
O16 Mn7 O28 89.4(3) . .
O17 Mn7 O25 95.6(3) . .
O24 Mn7 O25 83.0(3) . .
O26 Mn7 O25 75.1(3) . .
O16 Mn7 O25 93.9(3) . .
O28 Mn7 O25 169.1(3) . .
O17 Mn7 Mn8 135.4(3) . .
O24 Mn7 Mn8 42.9(2) . .
O26 Mn7 Mn8 42.3(2) . .
O16 Mn7 Mn8 134.1(2) . .
O28 Mn7 Mn8 82.8(3) . .
O25 Mn7 Mn8 87.5(2) . .
O17 Mn7 Mn9 134.4(2) . .
O24 Mn7 Mn9 86.2(2) . .
O26 Mn7 Mn9 36.7(2) . .
O16 Mn7 Mn9 89.4(2) . .
O28 Mn7 Mn9 130.8(2) . .
O25 Mn7 Mn9 39.02(16) . .
Mn8 Mn7 Mn9 63.91(6) . .
O17 Mn7 Mn6 87.2(2) . .
O24 Mn7 Mn6 34.9(2) . .
O26 Mn7 Mn6 84.1(2) . .
O16 Mn7 Mn6 142.7(2) . .
O28 Mn7 Mn6 127.9(3) . .
O25 Mn7 Mn6 49.54(19) . .
Mn8 Mn7 Mn6 61.59(7) . .
Mn9 Mn7 Mn6 67.02(6) . .
O33 Mn8 O26 93.4(3) . .
O33 Mn8 O24 168.2(3) . .
O26 Mn8 O24 81.5(3) . .
O33 Mn8 O31 92.3(4) . .
O26 Mn8 O31 173.6(4) . .
O24 Mn8 O31 92.4(4) . .
O33 Mn8 O29 96.5(3) . .
O26 Mn8 O29 91.2(3) . .
O24 Mn8 O29 94.3(3) . .
O31 Mn8 O29 90.8(4) . .
O33 Mn8 O27 93.8(3) . .
O26 Mn8 O27 82.8(3) . .
O24 Mn8 O27 75.1(3) . .
O31 Mn8 O27 94.1(3) . .
O29 Mn8 O27 168.4(3) . .
O33 Mn8 Mn7 135.6(3) . .
O26 Mn8 Mn7 42.65(19) . .
O24 Mn8 Mn7 41.7(2) . .
O31 Mn8 Mn7 131.9(3) . .
O29 Mn8 Mn7 81.6(3) . .
O27 Mn8 Mn7 87.3(2) . .
O33 Mn8 Mn6 132.5(2) . .
O26 Mn8 Mn6 86.1(2) . .
O24 Mn8 Mn6 37.0(2) . .
O31 Mn8 Mn6 88.0(3) . .
O29 Mn8 Mn6 131.1(2) . .
O27 Mn8 Mn6 38.91(19) . .
Mn7 Mn8 Mn6 63.93(7) . .
O33 Mn8 Mn9 85.9(2) . .
O26 Mn8 Mn9 35.1(2) . .
O24 Mn8 Mn9 83.8(2) . .
O31 Mn8 Mn9 143.0(3) . .
O29 Mn8 Mn9 126.2(3) . .
O27 Mn8 Mn9 49.3(2) . .
Mn7 Mn8 Mn9 61.79(6) . .
Mn6 Mn8 Mn9 67.10(6) . .
O35 Mn9 O26 92.8(3) . .
O35 Mn9 O25 170.5(4) . .
O26 Mn9 O25 85.2(3) . .
O35 Mn9 O36 92.4(3) . .
O26 Mn9 O36 174.5(3) . .
O25 Mn9 O36 89.9(3) . .
O35 Mn9 O30 96.4(3) . .
O26 Mn9 O30 89.8(3) . .
O25 Mn9 O30 92.9(3) . .
O36 Mn9 O30 87.8(3) . .
O35 Mn9 O27 95.0(3) . .
O26 Mn9 O27 79.1(3) . .
O25 Mn9 O27 75.5(3) . .
O36 Mn9 O27 102.2(3) . .
O30 Mn9 O27 164.5(3) . .
O35 Mn9 Mn7 129.7(2) . .
O26 Mn9 Mn7 36.99(19) . .
O25 Mn9 Mn7 49.1(2) . .
O36 Mn9 Mn7 137.8(2) . .
O30 Mn9 Mn7 85.13(19) . .
O27 Mn9 Mn7 79.48(19) . .
O35 Mn9 Mn8 86.4(2) . .
O26 Mn9 Mn8 35.1(2) . .
O25 Mn9 Mn8 86.6(2) . .
O36 Mn9 Mn8 147.3(3) . .
O30 Mn9 Mn8 124.82(19) . .
O27 Mn9 Mn8 45.51(19) . .
Mn7 Mn9 Mn8 54.30(6) . .
O43 Mn10 O35 84.2(3) . .
O43 Mn10 O37 173.5(4) . .
O35 Mn10 O37 93.2(3) . .
O43 Mn10 O41 95.1(3) . .
O35 Mn10 O41 175.5(4) . .
O37 Mn10 O41 87.1(4) . .
O43 Mn10 O38 97.1(4) . .
O35 Mn10 O38 94.9(3) . .
O37 Mn10 O38 89.0(4) . .
O41 Mn10 O38 89.5(4) . .
O43 Mn10 O40 88.3(3) . .
O35 Mn10 O40 90.8(3) . .
O37 Mn10 O40 85.8(3) . .
O41 Mn10 O40 84.8(4) . .
O38 Mn10 O40 172.5(4) . .
O43 Mn10 Mn11 42.2(2) . .
O35 Mn10 Mn11 42.1(2) . .
O37 Mn10 Mn11 134.7(3) . .
O41 Mn10 Mn11 136.8(3) . .
O38 Mn10 Mn11 99.9(3) . .
O40 Mn10 Mn11 87.6(2) . .
O33 Mn11 O46 81.9(3) . .
O33 Mn11 O35 98.2(3) . .
O46 Mn11 O35 177.6(3) . .
O33 Mn11 O43 176.1(4) . .
O46 Mn11 O43 97.1(3) . .
O35 Mn11 O43 82.6(3) . .
O33 Mn11 O44 89.5(4) . .
O46 Mn11 O44 89.2(4) . .
O35 Mn11 O44 88.4(4) . .
O43 Mn11 O44 86.8(3) . .
O33 Mn11 O34 92.6(3) . .
O46 Mn11 O34 90.4(3) . .
O35 Mn11 O34 92.0(3) . .
O43 Mn11 O34 91.1(3) . .
O44 Mn11 O34 177.7(3) . .
O33 Mn11 Mn12 42.2(2) . .
O46 Mn11 Mn12 41.4(2) . .
O35 Mn11 Mn12 138.1(2) . .
O43 Mn11 Mn12 135.9(3) . .
O44 Mn11 Mn12 80.0(3) . .
O34 Mn11 Mn12 101.1(3) . .
O33 Mn11 Mn10 139.4(2) . .
O46 Mn11 Mn10 138.1(2) . .
O35 Mn11 Mn10 41.5(2) . .
O43 Mn11 Mn10 41.2(2) . .
O44 Mn11 Mn10 85.1(3) . .
O34 Mn11 Mn10 93.7(3) . .
Mn12 Mn11 Mn10 165.06(10) . .
O46 Mn12 O33 83.0(3) . .
O46 Mn12 O48 93.3(4) . .
O33 Mn12 O48 175.9(4) . .
O46 Mn12 O32 175.0(4) . .
O33 Mn12 O32 92.5(4) . .
O48 Mn12 O32 91.3(4) . .
O46 Mn12 O45 93.0(3) . .
O33 Mn12 O45 95.3(4) . .
O48 Mn12 O45 86.6(4) . .
O32 Mn12 O45 85.3(4) . .
O46 Mn12 O47 97.0(3) . .
O33 Mn12 O47 94.9(3) . .
O48 Mn12 O47 83.9(3) . .
O32 Mn12 O47 85.5(3) . .
O45 Mn12 O47 166.6(4) . .
O46 Mn12 Mn11 42.5(2) . .
O33 Mn12 Mn11 42.2(2) . .
O48 Mn12 Mn11 134.5(3) . .
O32 Mn12 Mn11 132.6(3) . .
O45 Mn12 Mn11 86.2(3) . .
O47 Mn12 Mn11 107.2(2) . .
O43 Mn13 O52 93.0(3) . .
O43 Mn13 O53 167.4(4) . .
O52 Mn13 O53 83.5(3) . .
O43 Mn13 O42 91.1(3) . .
O52 Mn13 O42 175.2(4) . .
O53 Mn13 O42 91.9(3) . .
O43 Mn13 O39 95.4(4) . .
O52 Mn13 O39 93.9(3) . .
O53 Mn13 O39 96.8(4) . .
O42 Mn13 O39 88.1(4) . .
O43 Mn13 O54 88.7(3) . .
O52 Mn13 O54 82.0(3) . .
O53 Mn13 O54 78.9(3) . .
O42 Mn13 O54 95.6(3) . .
O39 Mn13 O54 174.3(3) . .
O43 Mn13 Mn15 130.1(2) . .
O52 Mn13 Mn15 37.3(2) . .
O53 Mn13 Mn15 46.7(2) . .
O42 Mn13 Mn15 138.4(3) . .
O39 Mn13 Mn15 92.4(2) . .
O54 Mn13 Mn15 81.94(19) . .
O43 Mn13 Mn14 83.9(2) . .
O52 Mn13 Mn14 36.6(2) . .
O53 Mn13 Mn14 86.2(2) . .
O42 Mn13 Mn14 141.8(3) . .
O39 Mn13 Mn14 130.0(2) . .
O54 Mn13 Mn14 46.54(17) . .
Mn15 Mn13 Mn14 54.78(6) . .
O46 Mn14 O57 171.0(3) . .
O46 Mn14 O52 93.4(3) . .
O57 Mn14 O52 81.6(3) . .
O46 Mn14 O49 91.4(4) . .
O57 Mn14 O49 93.9(4) . .
O52 Mn14 O49 174.9(3) . .
O46 Mn14 O50 93.7(3) . .
O57 Mn14 O50 93.9(3) . .
O52 Mn14 O50 91.0(3) . .
O49 Mn14 O50 86.9(3) . .
O46 Mn14 O54 94.9(3) . .
O57 Mn14 O54 77.3(3) . .
O52 Mn14 O54 85.6(3) . .
O49 Mn14 O54 95.7(3) . .
O50 Mn14 O54 171.0(3) . .
O46 Mn14 Mn15 135.2(3) . .
O57 Mn14 Mn15 41.7(2) . .
O52 Mn14 Mn15 42.5(2) . .
O49 Mn14 Mn15 132.5(3) . .
O50 Mn14 Mn15 82.0(3) . .
O54 Mn14 Mn15 89.9(2) . .
O46 Mn14 Mn16 135.4(2) . .
O57 Mn14 Mn16 37.3(2) . .
O52 Mn14 Mn16 86.5(2) . .
O49 Mn14 Mn16 91.3(3) . .
O50 Mn14 Mn16 131.0(2) . .
O54 Mn14 Mn16 40.52(18) . .
Mn15 Mn14 Mn16 63.86(7) . .
O46 Mn14 Mn13 87.7(2) . .
O57 Mn14 Mn13 84.0(2) . .
O52 Mn14 Mn13 35.4(2) . .
O49 Mn14 Mn13 146.8(3) . .
O50 Mn14 Mn13 126.3(3) . .
O54 Mn14 Mn13 51.4(2) . .
Mn15 Mn14 Mn13 61.37(7) . .
Mn16 Mn14 Mn13 67.19(7) . .
O64 Mn15 O57 94.0(3) . .
O64 Mn15 O52 170.0(3) . .
O57 Mn15 O52 82.7(3) . .
O64 Mn15 O55 91.2(4) . .
O57 Mn15 O55 174.4(4) . .
O52 Mn15 O55 92.5(4) . .
O64 Mn15 O53 94.9(3) . .
O57 Mn15 O53 84.8(3) . .
O52 Mn15 O53 75.5(3) . .
O55 Mn15 O53 96.9(4) . .
O64 Mn15 O51 94.9(3) . .
O57 Mn15 O51 90.3(3) . .
O52 Mn15 O51 94.5(3) . .
O55 Mn15 O51 87.1(4) . .
O53 Mn15 O51 169.4(3) . .
O64 Mn15 Mn14 135.3(3) . .
O57 Mn15 Mn14 41.9(2) . .
O52 Mn15 Mn14 43.4(2) . .
O55 Mn15 Mn14 132.7(3) . .
O53 Mn15 Mn14 88.3(2) . .
O51 Mn15 Mn14 81.8(3) . .
O64 Mn15 Mn13 133.8(3) . .
O57 Mn15 Mn13 86.1(2) . .
O52 Mn15 Mn13 36.8(2) . .
O55 Mn15 Mn13 91.8(3) . .
O53 Mn15 Mn13 39.0(2) . .
O51 Mn15 Mn13 131.3(3) . .
Mn14 Mn15 Mn13 63.85(7) . .
O64 Mn15 Mn16 86.9(2) . .
O57 Mn15 Mn16 35.4(2) . .
O52 Mn15 Mn16 85.0(2) . .
O55 Mn15 Mn16 147.4(3) . .
O53 Mn15 Mn16 51.0(2) . .
O51 Mn15 Mn16 125.5(3) . .
Mn14 Mn15 Mn16 61.21(7) . .
Mn13 Mn15 Mn16 67.14(7) . .
O65 Mn16 O57 92.2(3) . .
O65 Mn16 O66 92.4(3) . .
O57 Mn16 O66 175.0(4) . .
O65 Mn16 O54 171.4(4) . .
O57 Mn16 O54 85.4(3) . .
O66 Mn16 O54 89.7(3) . .
O65 Mn16 O58 95.6(3) . .
O57 Mn16 O58 92.7(3) . .
O66 Mn16 O58 88.8(4) . .
O54 Mn16 O58 92.8(4) . .
O65 Mn16 O53 92.7(3) . .
O57 Mn16 O53 78.9(3) . .
O66 Mn16 O53 98.9(4) . .
O54 Mn16 O53 78.7(3) . .
O58 Mn16 O53 168.4(3) . .
O65 Mn16 Mn14 129.4(2) . .
O57 Mn16 Mn14 37.2(2) . .
O66 Mn16 Mn14 138.2(3) . .
O54 Mn16 Mn14 48.8(2) . .
O58 Mn16 Mn14 88.3(2) . .
O53 Mn16 Mn14 80.16(18) . .
O65 Mn16 Mn15 84.9(2) . .
O57 Mn16 Mn15 35.1(2) . .
O66 Mn16 Mn15 143.6(3) . .
O54 Mn16 Mn15 88.4(2) . .
O58 Mn16 Mn15 127.5(2) . .
O53 Mn16 Mn15 45.25(17) . .
Mn14 Mn16 Mn15 54.93(6) . .
O65 Mn17 O65 83.7(5) . 6_565
O65 Mn17 O67 93.5(4) . .
O65 Mn17 O67 174.9(5) 6_565 .
O65 Mn17 O67 174.9(5) . 6_565
O65 Mn17 O67 93.5(4) 6_565 6_565
O67 Mn17 O67 89.1(6) . 6_565
O65 Mn17 O59 96.1(3) . .
O65 Mn17 O59 96.1(3) 6_565 .
O67 Mn17 O59 88.3(4) . .
O67 Mn17 O59 88.3(4) 6_565 .
O65 Mn17 O68 90.3(4) . .
O65 Mn17 O68 90.3(4) 6_565 .
O67 Mn17 O68 85.5(4) . .
O67 Mn17 O68 85.5(4) 6_565 .
O59 Mn17 O68 171.3(5) . .
O65 Mn17 Mn18 41.9(2) . .
O65 Mn17 Mn18 41.9(2) 6_565 .
O67 Mn17 Mn18 134.8(3) . .
O67 Mn17 Mn18 134.8(3) 6_565 .
O59 Mn17 Mn18 100.9(3) . .
O68 Mn17 Mn18 87.8(4) . .
O65 Mn18 O65 82.7(4) 6_565 .
O65 Mn18 O64 175.5(4) 6_565 .
O65 Mn18 O64 97.2(3) . .
O65 Mn18 O64 97.2(3) 6_565 6_565
O65 Mn18 O64 175.5(4) . 6_565
O64 Mn18 O64 82.6(5) . 6_565
O65 Mn18 O62 87.0(5) 6_565 .
O65 Mn18 O62 87.0(5) . .
O64 Mn18 O62 88.5(5) . .
O64 Mn18 O62 88.5(5) 6_565 .
O65 Mn18 O60 89.5(4) 6_565 .
O65 Mn18 O60 89.5(4) . .
O64 Mn18 O60 95.0(4) . .
O64 Mn18 O60 95.0(4) 6_565 .
O62 Mn18 O60 175.4(7) . .
O65 Mn18 Mn17 41.4(2) 6_565 .
O65 Mn18 Mn17 41.4(2) . .
O64 Mn18 Mn17 138.0(2) . .
O64 Mn18 Mn17 138.0(2) 6_565 .
O62 Mn18 Mn17 83.4(6) . .
O60 Mn18 Mn17 92.0(4) . .
O65 Mn18 Mn19 136.9(2) 6_565 .
O65 Mn18 Mn19 136.9(2) . .
O64 Mn18 Mn19 41.8(2) . .
O64 Mn18 Mn19 41.8(2) 6_565 .
O62 Mn18 Mn19 80.5(6) . .
O60 Mn18 Mn19 104.2(4) . .
Mn17 Mn18 Mn19 163.90(16) . .
O64 Mn19 O64 84.6(5) 6_565 .
O64 Mn19 O56 177.4(4) 6_565 .
O64 Mn19 O56 92.8(3) . .
O64 Mn19 O56 92.8(3) 6_565 6_565
O64 Mn19 O56 177.4(4) . 6_565
O56 Mn19 O56 89.7(5) . 6_565
O64 Mn19 O63 93.2(4) 6_565 .
O64 Mn19 O63 93.2(4) . .
O56 Mn19 O63 86.5(4) . .
O56 Mn19 O63 86.5(4) 6_565 .
O64 Mn19 O61 96.5(3) 6_565 .
O64 Mn19 O61 96.5(3) . .
O56 Mn19 O61 84.2(3) . .
O56 Mn19 O61 84.2(3) 6_565 .
O63 Mn19 O61 167.0(5) . .
O64 Mn19 Mn18 42.9(2) 6_565 .
O64 Mn19 Mn18 42.9(2) . .
O56 Mn19 Mn18 134.5(3) . .
O56 Mn19 Mn18 134.5(3) 6_565 .
O63 Mn19 Mn18 86.5(4) . .
O61 Mn19 Mn18 106.5(3) . .
C17 Cl3 C18 76.8(12) . .
C20 Cl5 H20B 13.7 . .
C32 Cl9 H32A 33.5 . .
C38 Cl11 C37 34.1(9) . .
C38 Cl11 H37A 55.2 . .
C37 Cl11 H37A 24.3 . .
C1 O1 Mn1 123.7(7) . .
C1 O1 Mn2 126.6(8) . 2_757
Mn1 O1 Mn2 93.4(3) . 2_757
C1 O1 Mn1 119.0(8) . 2_757
Mn1 O1 Mn1 101.2(3) . 2_757
Mn2 O1 Mn1 83.4(2) 2_757 2_757
C4 O2 Mn1 132.8(9) . .
C4 O3 Mn5 135.3(8) . .
C6 O4 Mn1 131.5(11) . .
C6 O5 Mn5 121.6(10) . .
Mn5 O6 Mn4 98.1(3) . .
Mn5 O6 Mn1 122.1(4) . .
Mn4 O6 Mn1 130.7(4) . .
Mn2 O7 Mn2 95.5(3) . 2_757
Mn2 O7 Mn1 108.2(4) . .
Mn2 O7 Mn1 104.6(3) 2_757 .
C8 O8 Mn2 126.2(15) . .
C10 O9 Mn2 137.3(11) . .
C10 O10 Mn3 131.8(11) . .
Mn2 O11 Mn4 130.5(4) . .
Mn2 O11 Mn3 131.2(4) . .
Mn4 O11 Mn3 95.5(3) . .
C12 O13 Mn3 124.7(13) . .
C12 O14 Mn4 126.6(10) . .
C14 O15 Mn3 133.1(11) . .
C14 O16 Mn7 134.3(11) . .
Mn7 O17 Mn3 131.8(4) . .
Mn7 O17 Mn4 129.5(4) . .
Mn3 O17 Mn4 96.4(3) . .
C16 O18 Mn5 135.6(11) . .
Mn5 O19 Mn6 128.1(4) . .
Mn5 O19 Mn4 97.6(3) . .
Mn6 O19 Mn4 127.4(4) . .
C19 O20 Mn4 140.0(10) . .
C21 O21 Mn5 133.2(9) . .
C21 O22 Mn6 132.4(9) . .
Mn7 O24 Mn6 110.6(4) . .
Mn7 O24 Mn8 95.5(3) . .
Mn6 O24 Mn8 105.5(3) . .
C23 O25 Mn9 121.1(7) . .
C23 O25 Mn7 119.7(6) . .
Mn9 O25 Mn7 91.9(3) . .
C23 O25 Mn6 126.6(6) . .
Mn9 O25 Mn6 103.9(3) . .
Mn7 O25 Mn6 82.9(2) . .
Mn8 O26 Mn9 109.7(3) . .
Mn8 O26 Mn7 95.0(3) . .
Mn9 O26 Mn7 106.3(3) . .
C25 O27 Mn6 119.3(7) . .
C25 O27 Mn8 116.5(7) . .
Mn6 O27 Mn8 94.1(3) . .
C25 O27 Mn9 127.6(6) . .
Mn6 O27 Mn9 104.6(4) . .
Mn8 O27 Mn9 85.2(3) . .
C27 O28 Mn7 125.4(9) . .
C27 O29 Mn8 128.1(9) . .
C29 O31 Mn8 137.3(11) . .
C29 O32 Mn12 132.4(11) . .
Mn8 O33 Mn12 131.1(4) . .
Mn8 O33 Mn11 130.3(4) . .
Mn12 O33 Mn11 95.6(3) . .
C31 O34 Mn11 165.0(16) . .
Mn9 O35 Mn10 128.3(4) . .
Mn9 O35 Mn11 129.9(4) . .
Mn10 O35 Mn11 96.4(3) . .
C33 O36 Mn9 129.4(8) . .
C33 O37 Mn10 134.5(9) . .
C35 O38 Mn10 125.8(12) . .
C35 O39 Mn13 129.2(11) . .
C37 O40 Mn10 133.9(12) . .
C39 O41 Mn10 131.4(10) . .
C39 O42 Mn13 127.7(9) . .
Mn13 O43 Mn10 122.8(4) . .
Mn13 O43 Mn11 130.0(4) . .
Mn10 O43 Mn11 96.7(3) . .
C41 O44 Mn11 127.4(12) . .
C41 O45 Mn12 120.2(12) . .
Mn12 O46 Mn14 132.3(4) . .
Mn12 O46 Mn11 96.2(3) . .
Mn14 O46 Mn11 129.0(4) . .
C43 O48 Mn12 136.3(12) . .
C43 O49 Mn14 136.3(11) . .
C45 O50 Mn14 124.7(9) . .
C45 O51 Mn15 126.1(10) . .
Mn13 O52 Mn15 105.9(3) . .
Mn13 O52 Mn14 108.0(3) . .
Mn15 O52 Mn14 94.2(3) . .
C59 O53 Mn13 125.2(8) . .
C59 O53 Mn15 128.8(8) . .
Mn13 O53 Mn15 94.3(3) . .
C59 O53 Mn16 113.3(8) . .
Mn13 O53 Mn16 102.2(4) . .
Mn15 O53 Mn16 83.7(3) . .
C47 O54 Mn16 121.5(8) . .
C47 O54 Mn14 124.5(8) . .
Mn16 O54 Mn14 90.7(3) . .
C47 O54 Mn13 127.3(8) . .
Mn16 O54 Mn13 99.8(4) . .
Mn14 O54 Mn13 82.0(3) . .
C49 O55 Mn15 136.8(11) . .
C49 O56 Mn19 132.5(12) . .
Mn15 O57 Mn14 96.5(3) . .
Mn15 O57 Mn16 109.6(4) . .
Mn14 O57 Mn16 105.5(3) . .
C51 O58 Mn16 132.9(14) . .
C51 O59 C51 112(3) . 6_565
C51 O59 Mn17 123.4(14) . .
C51 O59 Mn17 123.3(14) 6_565 .
C53 O60 Mn18 150(2) . .
C55 O62 Mn18 124(2) . .
C55 O63 Mn19 122(2) . .
Mn15 O64 Mn19 132.0(4) . .
Mn15 O64 Mn18 128.6(4) . .
Mn19 O64 Mn18 95.3(3) . .
Mn16 O65 Mn17 125.7(5) . .
Mn16 O65 Mn18 130.5(4) . .
Mn17 O65 Mn18 96.7(3) . .
C57 O66 Mn16 131.9(12) . .
C57 O67 Mn17 132.5(13) . .
C2 C1 C3 118(2) . .
C2 C1 O1 118(2) . .
C3 C1 O1 122.5(16) . .
C2 C1 H1A 107.5 . .
C3 C1 H1A 41.0 . .
O1 C1 H1A 108.1 . .
C2 C1 H1B 108.0 . .
C3 C1 H1B 66.3 . .
O1 C1 H1B 107.9 . .
H1A C1 H1B 107.2 . .
C1 C2 Cl1 113(2) . .
C1 C2 H2A 106.5 . .
Cl1 C2 H2A 106.2 . .
C1 C2 H2B 112.3 . .
Cl1 C2 H2B 109.6 . .
H2A C2 H2B 108.7 . .
C1 C3 Cl2 113.0(15) . .
C1 C3 H1A 45.0 . .
Cl2 C3 H1A 107.0 . .
C1 C3 H1B 42.3 . .
Cl2 C3 H1B 107.9 . .
H1A C3 H1B 87.2 . .
C1 C3 H3A 108.0 . .
Cl2 C3 H3A 109.4 . .
H1A C3 H3A 68.5 . .
H1B C3 H3A 140.0 . .
C1 C3 H3B 108.4 . .
Cl2 C3 H3B 110.0 . .
H1A C3 H3B 141.4 . .
H1B C3 H3B 71.5 . .
H3A C3 H3B 108.0 . .
O2 C4 O3 119.1(13) . .
O2 C4 C5 123.0(14) . .
O3 C4 C5 117.9(13) . .
C4 C5 H5A 110.2 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.4 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O4 C6 O5 128.5(16) . .
O4 C6 C7 117.8(16) . .
O5 C6 C7 113.8(15) . .
C6 C7 H7A 109.8 . .
C6 C7 H7B 110.7 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 107.9 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O8 C8 O8 124(3) . 2_757
O8 C8 C9 118.1(13) . .
O8 C8 C9 118.1(13) 2_757 .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O9 C10 O10 124.6(18) . .
O9 C10 C11 123.8(16) . .
O10 C10 C11 111.6(15) . .
C10 C11 H11A 112.5 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 106.6 . .
H11A C11 H11C 109.4 . .
H11B C11 H11C 109.5 . .
O13 C12 O14 122.4(17) . .
O13 C12 C13 122.8(18) . .
O14 C12 C13 114.8(16) . .
C12 C13 H13A 106.7 . .
C12 C13 H13B 108.9 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 112.7 . .
H13A C13 H13C 109.4 . .
H13B C13 H13C 109.5 . .
O15 C14 O16 123.4(18) . .
O15 C14 C15 119.6(14) . .
O16 C14 C15 116.9(16) . .
C14 C15 H15A 111.0 . .
C14 C15 H15B 108.2 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.2 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 O18 122(2) . .
C17 C16 C18 100(2) . .
O18 C16 C18 132.5(19) . .
C17 C16 H16A 106.9 . .
O18 C16 H16A 106.9 . .
C18 C16 H16A 32.6 . .
C17 C16 H16B 106.9 . .
O18 C16 H16B 106.9 . .
C18 C16 H16B 78.9 . .
H16A C16 H16B 106.7 . .
C16 C17 Cl3 105.7(18) . .
C16 C17 H17A 111.9 . .
Cl3 C17 H17A 111.0 . .
C16 C17 H17B 108.2 . .
Cl3 C17 H17B 110.8 . .
H17A C17 H17B 109.2 . .
C16 C18 Cl3 76.6(15) . .
C16 C18 H18A 97.9 . .
Cl3 C18 H18A 101.1 . .
C16 C18 H18B 132.7 . .
Cl3 C18 H18B 128.2 . .
H18A C18 H18B 112.2 . .
O20 C19 C20 121.3(16) . .
O20 C19 H19A 107.4 . .
C20 C19 H19A 107.8 . .
O20 C19 H19B 106.3 . .
C20 C19 H19B 106.6 . .
H19A C19 H19B 106.6 . .
Cl4 C20 Cl5 99.6(17) . .
Cl4 C20 C19 112.3(16) . .
Cl5 C20 C19 109.6(19) . .
Cl4 C20 H20A 110.2 . .
Cl5 C20 H20A 114.6 . .
C19 C20 H20A 110.2 . .
Cl4 C20 H20B 108.0 . .
Cl5 C20 H20B 9.0 . .
C19 C20 H20B 108.2 . .
H20A C20 H20B 107.9 . .
O21 C21 O22 127.4(14) . .
O21 C21 C22 118.1(12) . .
O22 C21 C22 114.5(12) . .
C21 C22 H22A 112.4 . .
C21 C22 H22B 106.9 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.0 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.4 . .
O25 C23 C24 105.6(10) . .
O25 C23 H23A 112.7 . .
C24 C23 H23A 110.7 . .
O25 C23 H23B 109.5 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.7 . .
C23 C24 Cl6 108.7(9) . .
C23 C24 H24A 109.3 . .
Cl6 C24 H24A 110.0 . .
C23 C24 H24B 110.4 . .
Cl6 C24 H24B 109.7 . .
H24A C24 H24B 108.7 . .
O27 C25 C26 107.7(10) . .
O27 C25 H25A 111.7 . .
C26 C25 H25A 108.7 . .
O27 C25 H25B 111.0 . .
C26 C25 H25B 108.4 . .
H25A C25 H25B 109.2 . .
C25 C26 Cl7 110.0(9) . .
C25 C26 H26A 108.9 . .
Cl7 C26 H26A 110.0 . .
C25 C26 H26B 108.3 . .
Cl7 C26 H26B 110.4 . .
H26A C26 H26B 109.2 . .
O28 C27 O29 121.7(15) . .
O28 C27 C28 117.7(13) . .
O29 C27 C28 120.6(14) . .
C27 C28 H28A 106.7 . .
C27 C28 H28B 110.2 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 111.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.4 . .
O31 C29 O32 123.7(18) . .
O31 C29 C30 123.8(15) . .
O32 C29 C30 112.4(16) . .
C29 C30 H30A 108.5 . .
C29 C30 H30B 110.8 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.2 . .
H30A C30 H30C 109.4 . .
H30B C30 H30C 109.5 . .
C32 C31 O34 153(3) . .
C32 C31 H31A 95.9 . .
O34 C31 H31A 96.9 . .
C32 C31 H31B 99.9 . .
O34 C31 H31B 100.2 . .
H31A C31 H31B 103.9 . .
C31 C32 Cl8 132(3) . .
C31 C32 Cl9 100(3) . .
Cl8 C32 Cl9 63.7(14) . .
C31 C32 H32A 105.2 . .
Cl8 C32 H32A 104.9 . .
Cl9 C32 H32A 62.0 . .
C31 C32 H32B 101.8 . .
Cl8 C32 H32B 104.7 . .
Cl9 C32 H32B 157.1 . .
H32A C32 H32B 105.8 . .
O37 C33 O36 125.0(13) . .
O37 C33 C34 121.0(12) . .
O36 C33 C34 114.0(13) . .
C33 C34 H34A 112.4 . .
C33 C34 H34B 106.8 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.2 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O38 C35 O39 128.8(18) . .
O38 C35 C36 123.1(18) . .
O39 C35 C36 108.0(19) . .
C35 C36 H36A 113.4 . .
C35 C36 H36B 106.8 . .
H36A C36 H36B 109.4 . .
C35 C36 H36C 108.2 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 O40 137(3) . .
C38 C37 Cl11 62.2(18) . .
O40 C37 Cl11 115.3(17) . .
C38 C37 H37A 103.1 . .
O40 C37 H37A 102.5 . .
Cl11 C37 H37A 48.6 . .
C38 C37 H37B 103.5 . .
O40 C37 H37B 102.3 . .
Cl11 C37 H37B 136.9 . .
H37A C37 H37B 104.8 . .
C37 C38 Cl10 108(2) . .
C37 C38 Cl11 84(2) . .
Cl10 C38 Cl11 52.6(11) . .
C37 C38 H38A 111.1 . .
Cl10 C38 H38A 110.7 . .
Cl11 C38 H38A 161.6 . .
C37 C38 H38B 108.4 . .
Cl10 C38 H38B 110.0 . .
Cl11 C38 H38B 75.0 . .
H38A C38 H38B 108.7 . .
O41 C39 O42 127.9(14) . .
O41 C39 C40 120.8(13) . .
O42 C39 C40 111.3(14) . .
C39 C40 H40A 109.1 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.8 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.4 . .
O44 C41 O45 126.2(16) . .
O44 C41 C42 123.7(19) . .
O45 C41 C42 110(2) . .
C41 C42 H42A 107.0 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 112.3 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.4 . .
O48 C43 O49 121.1(19) . .
O48 C43 C44 117.2(16) . .
O49 C43 C44 121.7(16) . .
C43 C44 H44A 112.3 . .
C43 C44 H44B 108.2 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 107.9 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O51 C45 O50 124.8(16) . .
O51 C45 C46 117.2(14) . .
O50 C45 C46 118.0(15) . .
C45 C46 H46A 111.6 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 108.2 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 O54 110.8(13) . .
C48 C47 H47A 109.1 . .
O54 C47 H47A 108.8 . .
C48 C47 H47B 109.8 . .
O54 C47 H47B 109.9 . .
H47A C47 H47B 108.4 . .
C47 C48 Cl12 107.6(12) . .
C47 C48 H48A 110.7 . .
Cl12 C48 H48A 108.7 . .
C47 C48 H48B 110.3 . .
Cl12 C48 H48B 110.5 . .
H48A C48 H48B 109.1 . .
O56 C49 O55 124.7(18) . .
O56 C49 C50 114.2(17) . .
O55 C49 C50 120.9(15) . .
C49 C50 H50A 115.1 . .
C49 C50 H50B 105.7 . .
H50A C50 H50B 109.4 . .
C49 C50 H50C 107.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O58 C51 O59 125(2) . .
O58 C51 C52 123(2) . .
O59 C51 C52 112(2) . .
C51 C52 C52 98.3(15) . 6_565
C51 C52 H52A 112.7 . .
C52 C52 H52A 145.2 6_565 .
C51 C52 H52B 104.0 . .
C52 C52 H52B 44.7 6_565 .
H52A C52 H52B 109.5 . .
C51 C52 H52C 111.6 . .
C52 C52 H52C 70.8 6_565 .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.4 . .
O60 C53 C54 131(4) . .
O60 C53 H53A 104.6 . .
C54 C53 H53A 104.6 . .
O60 C53 H53B 104.6 . .
C54 C53 H53B 104.6 . .
H53A C53 H53B 105.7 . .
C53 C54 Cl15 121(3) . .
C53 C54 H54A 107.1 . .
Cl15 C54 H54A 107.1 . .
C53 C54 H54B 107.1 . .
Cl15 C54 H54B 107.1 . .
H54A C54 H54B 106.8 . .
O62 C55 O63 127(3) . .
O62 C55 C56 114(3) . .
O63 C55 C56 119(4) . .
C55 C56 H56A 106.8 . .
C55 C56 H56B 110.8 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 110.8 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O66 C57 O67 125(2) . .
O66 C57 C58 118.8(15) . .
O67 C57 C58 116.4(17) . .
C57 C58 H58A 113.0 . .
C57 C58 H58B 104.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 110.8 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C61 125(2) . .
C60 C59 O53 105(2) . .
C61 C59 O53 129.7(17) . .
C60 C59 H59A 62.6 . .
C61 C59 H59A 105.6 . .
O53 C59 H59A 105.6 . .
C60 C59 H59B 44.8 . .
C61 C59 H59B 104.1 . .
O53 C59 H59B 103.9 . .
H59A C59 H59B 106.0 . .
C59 C60 Cl14 105(2) . .
C59 C60 H59A 46.1 . .
Cl14 C60 H59A 97.5 . .
C59 C60 H59B 49.4 . .
Cl14 C60 H59B 91.6 . .
H59A C60 H59B 94.4 . .
C59 C60 H60A 112.5 . .
Cl14 C60 H60A 110.5 . .
H59A C60 H60A 73.6 . .
H59B C60 H60A 155.7 . .
C59 C60 H60B 107.8 . .
Cl14 C60 H60B 111.3 . .
H59A C60 H60B 146.8 . .
H59B C60 H60B 69.4 . .
H60A C60 H60B 109.4 . .
C59 C61 Cl13 116.4(17) . .
C59 C61 H61A 106.2 . .
Cl13 C61 H61A 108.4 . .
C59 C61 H61B 106.5 . .
Cl13 C61 H61B 110.8 . .
H61A C61 H61B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 1.897(7) .
Mn1 O1 1.933(6) .
Mn1 O7 1.941(7) .
Mn1 O2 1.968(8) .
Mn1 O4 2.086(10) .
Mn1 O1 2.437(8) 2_757
Mn1 Mn2 3.067(3) 2_757
Mn1 Mn2 3.133(3) .
Mn2 O11 1.845(7) .
Mn2 O7 1.926(8) .
Mn2 O7 1.935(7) 2_757
Mn2 O9 1.942(10) .
Mn2 O8 2.219(10) .
Mn2 O1 2.268(7) 2_757
Mn2 Mn2 2.858(4) 2_757
Mn2 Mn1 3.067(3) 2_757
Mn3 O17 1.865(7) .
Mn3 O11 1.907(8) .
Mn3 O10 1.977(8) .
Mn3 O15 1.980(9) .
Mn3 O13 2.181(11) .
Mn3 O12 2.267(7) .
Mn3 Mn4 2.809(3) .
Mn4 O6 1.885(7) .
Mn4 O11 1.889(7) .
Mn4 O17 1.902(7) .
Mn4 O19 1.916(6) .
Mn4 O14 2.296(10) .
Mn4 O20 2.352(9) .
Mn4 Mn5 2.841(3) .
Mn5 O19 1.861(7) .
Mn5 O6 1.877(7) .
Mn5 O21 1.981(8) .
Mn5 O3 1.997(8) .
Mn5 O5 2.151(10) .
Mn5 O18 2.282(8) .
Mn6 O19 1.892(6) .
Mn6 O24 1.906(7) .
Mn6 O27 1.922(7) .
Mn6 O22 1.957(8) .
Mn6 O23 2.210(8) .
Mn6 O25 2.390(8) .
Mn6 Mn8 3.052(3) .
Mn6 Mn7 3.117(3) .
Mn7 O17 1.857(7) .
Mn7 O24 1.886(8) .
Mn7 O26 1.921(6) .
Mn7 O16 1.990(9) .
Mn7 O28 2.235(9) .
Mn7 O25 2.316(7) .
Mn7 Mn8 2.824(3) .
Mn7 Mn9 3.065(2) .
Mn8 O33 1.859(7) .
Mn8 O26 1.909(7) .
Mn8 O24 1.930(7) .
Mn8 O31 1.955(10) .
Mn8 O29 2.204(8) .
Mn8 O27 2.236(8) .
Mn8 Mn9 3.123(3) .
Mn9 O35 1.857(7) .
Mn9 O26 1.910(7) .
Mn9 O25 1.930(7) .
Mn9 O36 1.952(8) .
Mn9 O30 2.225(8) .
Mn9 O27 2.376(8) .
Mn10 O43 1.885(8) .
Mn10 O35 1.897(7) .
Mn10 O37 1.938(9) .
Mn10 O41 1.970(8) .
Mn10 O38 2.085(11) .
Mn10 O40 2.290(9) .
Mn10 Mn11 2.845(3) .
Mn11 O33 1.886(7) .
Mn11 O46 1.897(7) .
Mn11 O35 1.918(7) .
Mn11 O43 1.923(7) .
Mn11 O44 2.223(11) .
Mn11 O34 2.353(11) .
Mn11 Mn12 2.793(3) .
Mn12 O46 1.856(7) .
Mn12 O33 1.884(8) .
Mn12 O48 2.004(9) .
Mn12 O32 2.017(9) .
Mn12 O45 2.198(10) .
Mn12 O47 2.280(7) .
Mn13 O43 1.869(7) .
Mn13 O52 1.910(7) .
Mn13 O53 1.936(8) .
Mn13 O42 1.965(9) .
Mn13 O39 2.139(11) .
Mn13 O54 2.475(9) .
Mn13 Mn15 3.065(3) .
Mn13 Mn14 3.135(3) .
Mn14 O46 1.857(7) .
Mn14 O57 1.916(7) .
Mn14 O52 1.965(8) .
Mn14 O49 1.987(10) .
Mn14 O50 2.233(8) .
Mn14 O54 2.298(7) .
Mn14 Mn15 2.853(3) .
Mn14 Mn16 3.055(3) .
Mn15 O64 1.848(8) .
Mn15 O57 1.908(8) .
Mn15 O52 1.931(7) .
Mn15 O55 1.941(11) .
Mn15 O53 2.236(7) .
Mn15 O51 2.243(9) .
Mn15 Mn16 3.129(3) .
Mn16 O65 1.871(7) .
Mn16 O57 1.922(7) .
Mn16 O66 1.963(9) .
Mn16 O54 1.985(7) .
Mn16 O58 2.179(9) .
Mn16 O53 2.447(9) .
Mn17 O65 1.873(7) .
Mn17 O65 1.874(7) 6_565
Mn17 O67 2.024(10) .
Mn17 O67 2.024(10) 6_565
Mn17 O59 2.187(13) .
Mn17 O68 2.277(13) .
Mn17 Mn18 2.812(4) .
Mn18 O65 1.891(8) 6_565
Mn18 O65 1.891(8) .
Mn18 O64 1.924(8) .
Mn18 O64 1.924(8) 6_565
Mn18 O62 2.26(2) .
Mn18 O60 2.313(15) .
Mn18 Mn19 2.815(4) .
Mn19 O64 1.885(8) 6_565
Mn19 O64 1.886(8) .
Mn19 O56 2.013(10) .
Mn19 O56 2.013(10) 6_565
Mn19 O63 2.160(17) .
Mn19 O61 2.330(12) .
Cl1 C2 2.04(3) .
Cl2 C3 1.72(2) .
Cl3 C17 1.81(2) .
Cl3 C18 2.21(3) .
Cl4 C20 1.56(2) .
Cl5 C20 1.56(2) .
Cl5 H20B 0.6319 .
Cl6 C24 1.809(12) .
Cl7 C26 1.785(11) .
Cl8 C32 1.57(3) .
Cl9 C32 1.73(3) .
Cl9 H32A 1.5375 .
Cl11 C38 1.99(3) .
Cl11 C37 2.23(3) .
Cl11 H37A 1.7530 .
Cl10 C38 1.85(3) .
Cl12 C48 1.819(17) .
Cl13 C61 1.77(2) .
Cl14 C60 2.14(3) .
Cl15 C54 1.62(4) .
O1 C1 1.409(14) .
O1 Mn2 2.268(7) 2_757
O1 Mn1 2.438(8) 2_757
O2 C4 1.254(14) .
O3 C4 1.344(14) .
O4 C6 1.287(17) .
O5 C6 1.325(18) .
O7 Mn2 1.935(7) 2_757
O8 C8 1.246(13) .
O9 C10 1.260(16) .
O10 C10 1.311(16) .
O13 C12 1.237(17) .
O14 C12 1.348(17) .
O15 C14 1.229(16) .
O16 C14 1.302(14) .
O18 C16 1.48(2) .
O20 C19 1.422(17) .
O21 C21 1.218(13) .
O22 C21 1.252(13) .
O25 C23 1.442(12) .
O27 C25 1.424(13) .
O28 C27 1.271(14) .
O29 C27 1.280(14) .
O31 C29 1.224(16) .
O32 C29 1.321(15) .
O34 C31 1.30(3) .
O36 C33 1.321(14) .
O37 C33 1.277(14) .
O38 C35 1.18(2) .
O39 C35 1.368(18) .
O40 C37 1.38(2) .
O41 C39 1.212(15) .
O42 C39 1.300(14) .
O44 C41 1.25(2) .
O45 C41 1.29(2) .
O48 C43 1.247(15) .
O49 C43 1.289(16) .
O50 C45 1.291(14) .
O51 C45 1.225(15) .
O53 C59 1.410(15) .
O54 C47 1.418(15) .
O55 C49 1.281(18) .
O56 C49 1.257(15) .
O58 C51 1.32(3) .
O59 C51 1.40(3) .
O59 C51 1.40(3) 6_565
O60 C53 1.26(4) .
O62 C55 1.29(4) .
O63 C55 1.29(3) .
O66 C57 1.237(17) .
O67 C57 1.273(15) .
C1 C2 1.05(3) .
C1 C3 1.396(19) .
C1 H1A 0.9898 .
C1 H1B 0.9901 .
C2 H2A 0.9601 .
C2 H2B 0.9599 .
C3 H1A 0.9177 .
C3 H1B 1.3477 .
C3 H3A 0.9601 .
C3 H3B 0.9597 .
C4 C5 1.452(15) .
C5 H5A 0.9602 .
C5 H5B 0.9602 .
C5 H5C 0.9599 .
C6 C7 1.59(2) .
C7 H7A 0.9600 .
C7 H7B 0.9598 .
C7 H7C 0.9600 .
C8 O8 1.246(13) 2_757
C8 C9 1.61(3) .
C9 H9A 0.9600 .
C9 H9B 0.9599 .
C9 H9C 0.9601 .
C10 C11 1.55(2) .
C11 H11A 0.9598 .
C11 H11B 0.9599 .
C11 H11C 0.9604 .
C12 C13 1.505(18) .
C13 H13A 0.9598 .
C13 H13B 0.9601 .
C13 H13C 0.9602 .
C14 C15 1.513(19) .
C15 H15A 0.9598 .
C15 H15B 0.9603 .
C15 H15C 0.9600 .
C16 C17 1.38(3) .
C16 C18 1.89(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9600 .
C17 H17B 0.9603 .
C18 H18A 0.9599 .
C18 H18B 0.9602 .
C19 C20 1.57(2) .
C19 H19A 0.9602 .
C19 H19B 0.9598 .
C20 H20A 0.9599 .
C20 H20B 0.9601 .
C21 C22 1.561(16) .
C22 H22A 0.9600 .
C22 H22B 0.9601 .
C22 H22C 0.9600 .
C23 C24 1.527(13) .
C23 H23A 0.9601 .
C23 H23B 0.9603 .
C24 H24A 0.9600 .
C24 H24B 0.9599 .
C25 C26 1.549(14) .
C25 H25A 0.9601 .
C25 H25B 0.9600 .
C26 H26A 0.9599 .
C26 H26B 0.9601 .
C27 C28 1.479(16) .
C28 H28A 0.9601 .
C28 H28B 0.9603 .
C28 H28C 0.9600 .
C29 C30 1.489(19) .
C30 H30A 0.9597 .
C30 H30B 0.9593 .
C30 H30C 0.9603 .
C31 C32 1.19(3) .
C31 H31A 0.9598 .
C31 H31B 0.9600 .
C32 H32A 0.9601 .
C32 H32B 0.9598 .
C33 C34 1.499(15) .
C34 H34A 0.9598 .
C34 H34B 0.9601 .
C34 H34C 0.9600 .
C35 C36 1.51(2) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.26(3) .
C37 H37A 0.9600 .
C37 H37B 0.9601 .
C38 H38A 0.9601 .
C38 H38B 0.9598 .
C39 C40 1.527(17) .
C40 H40A 0.9601 .
C40 H40B 0.9603 .
C40 H40C 0.9600 .
C41 C42 1.541(19) .
C42 H42A 0.9598 .
C42 H42B 0.9597 .
C42 H42C 0.9594 .
C43 C44 1.51(2) .
C44 H44A 0.9600 .
C44 H44B 0.9602 .
C44 H44C 0.9596 .
C45 C46 1.494(17) .
C46 H46A 0.9598 .
C46 H46B 0.9599 .
C46 H46C 0.9599 .
C47 C48 1.410(19) .
C47 H47A 0.9602 .
C47 H47B 0.9600 .
C48 H48A 0.9599 .
C48 H48B 0.9601 .
C49 C50 1.52(2) .
C50 H50A 0.9600 .
C50 H50B 0.9599 .
C50 H50C 0.9600 .
C51 C52 1.53(3) .
C52 C52 1.88(5) 6_565
C52 H52A 0.9601 .
C52 H52B 0.9605 .
C52 H52C 0.9605 .
C53 C54 1.46(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.50(3) .
C56 H56A 0.9598 .
C56 H56B 0.9601 .
C56 H56C 0.9601 .
C57 C58 1.51(2) .
C58 H58A 0.9601 .
C58 H58B 0.9601 .
C58 H58C 0.9600 .
C59 C60 1.30(3) .
C59 C61 1.36(2) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H59A 1.2188 .
C60 H59B 0.9184 .
C60 H60A 0.9602 .
C60 H60B 0.9600 .
C61 H61A 0.9602 .
C61 H61B 0.9599 .
