#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/45/1514520.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_1514520
loop_
_publ_author_name
'Yvon, Carine'
'Macdonell, Andrew'
'Buchwald, Saskia'
'Surman, Andrew J.'
'Follet, Noémie'
'Alex, Jennifer'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 A collection of robust methodologies for the preparation of asymmetric
 hybrid Mn--Anderson polyoxometalates for multifunctional materials
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3810
_journal_paper_doi               10.1039/c3sc51618k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C94 H152 Mn Mo6 N9 O26'
_chemical_formula_weight         2454.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.089(2)
_cell_angle_beta                 102.130(2)
_cell_angle_gamma                100.729(2)
_cell_formula_units_Z            4
_cell_length_a                   18.0136(6)
_cell_length_b                   26.3164(9)
_cell_length_c                   26.5199(9)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.19
_cell_volume                     10790.7(7)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II Quasar CCD'
_diffrn_measurement_method       'ω & π 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            162444
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.28
_refine_diff_density_rms         0.09
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2372
_refine_ls_number_reflns         42424
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+32.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                31976
_reflns_number_total             42424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51618k.txt
_cod_data_source_block           am2anth
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        10790.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514520
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.51118(2) 0.138393(15) 1.082226(15) 0.02459(8) Uani 1 1 d . . .
Mo2 Mo 0.47572(2) 0.086964(16) 0.939036(15) 0.02468(8) Uani 1 1 d . . .
Mo3 Mo 0.46680(2) -0.050431(16) 0.856150(15) 0.02421(8) Uani 1 1 d . . .
Mo4 Mo 0.41167(2) 0.357184(15) 0.445133(16) 0.02585(9) Uani 1 1 d . . .
Mo5 Mo 0.50118(2) 0.433939(16) 0.587713(16) 0.02476(8) Uani 1 1 d . . .
Mo6 Mo 0.58960(2) 0.577344(16) 0.640975(16) 0.02747(9) Uani 1 1 d . . .
Mo7 Mo -0.03847(2) -0.143140(15) 0.434090(16) 0.02618(9) Uani 1 1 d . . .
Mo8 Mo 0.03133(2) -0.072089(16) 0.579203(16) 0.02719(9) Uani 1 1 d . . .
Mo9 Mo 0.07205(2) 0.072268(16) 0.645740(16) 0.02775(9) Uani 1 1 d . . .
Mo10 Mo 0.03996(2) 0.566570(16) 0.144540(16) 0.03044(9) Uani 1 1 d . . .
Mo11 Mo 0.06037(3) 0.646083(16) 0.072933(17) 0.03351(10) Uani 1 1 d . . .
Mo12 Mo -0.01884(3) 0.421189(17) 0.071349(17) 0.03792(11) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.0000 1.0000 0.01877(17) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 0.5000 0.01998(18) Uani 1 2 d S . .
Mn3 Mn 0.0000 0.0000 0.5000 0.02120(18) Uani 1 2 d S . .
Mn4 Mn 0.0000 0.5000 0.0000 0.0255(2) Uani 1 2 d S . .
O1 O 0.41680(16) 0.00920(12) 0.88072(12) 0.0249(6) Uani 1 1 d . . .
O2 O 0.53153(19) 0.11160(13) 0.90423(13) 0.0356(7) Uani 1 1 d . . .
O3 O 0.39922(18) 0.11634(13) 0.93794(13) 0.0338(7) Uani 1 1 d . . .
O4 O 0.43425(15) 0.04812(11) 0.99790(11) 0.0219(6) Uani 1 1 d . . .
O5 O 0.54403(16) 0.13556(12) 1.01745(12) 0.0259(6) Uani 1 1 d . . .
O6 O 0.57914(15) 0.07124(12) 1.07653(11) 0.0225(6) Uani 1 1 d . . .
O7 O 0.43168(18) 0.16410(13) 1.07337(13) 0.0342(7) Uani 1 1 d . . .
O8 O 0.58569(19) 0.19485(13) 1.13718(13) 0.0365(8) Uani 1 1 d . . .
O9 O 0.47232(16) 0.09319(12) 1.11851(12) 0.0253(6) Uani 1 1 d . . .
O10 O 0.53186(19) -0.02331(14) 0.82820(13) 0.0354(7) Uani 1 1 d . . .
O11 O 0.39092(19) -0.10309(14) 0.79846(13) 0.0364(8) Uani 1 1 d . . .
O12 O 0.54803(15) 0.02581(11) 0.95178(11) 0.0215(6) Uani 1 1 d . . .
O13 O 0.54345(19) 0.38245(13) 0.59162(13) 0.0340(7) Uani 1 1 d . . .
O14 O 0.45575(19) 0.44938(13) 0.63970(13) 0.0355(7) Uani 1 1 d . . .
O15 O 0.59387(17) 0.49978(12) 0.62222(12) 0.0258(6) Uani 1 1 d . . .
O16 O 0.47030(16) 0.51444(12) 0.56976(12) 0.0241(6) Uani 1 1 d . . .
O17 O 0.5508(2) 0.59111(14) 0.69620(14) 0.0444(9) Uani 1 1 d . . .
O18 O 0.44717(17) 0.37171(12) 0.38747(12) 0.0272(6) Uani 1 1 d . . .
O19 O 0.53037(16) 0.42842(12) 0.50521(12) 0.0232(6) Uani 1 1 d . . .
O20 O 0.4479(2) 0.30128(13) 0.44220(13) 0.0354(7) Uani 1 1 d . . .
O21 O 0.40629(17) 0.39094(12) 0.52248(12) 0.0274(6) Uani 1 1 d . . .
O22 O 0.31208(18) 0.32679(13) 0.41097(13) 0.0361(7) Uani 1 1 d . . .
O23 O 0.39705(16) 0.44836(12) 0.45207(12) 0.0237(6) Uani 1 1 d . . .
O24 O 0.6883(2) 0.61292(14) 0.67127(15) 0.0443(9) Uani 1 1 d . . .
O25 O 0.16280(19) 0.12244(13) 0.68317(13) 0.0378(8) Uani 1 1 d . . .
O26 O 0.0295(2) 0.06943(14) 0.69639(13) 0.0374(8) Uani 1 1 d . . .
O27 O 0.10661(18) 0.00437(12) 0.62312(12) 0.0299(7) Uani 1 1 d . . .
O28 O 0.10017(19) -0.10884(13) 0.57496(13) 0.0357(7) Uani 1 1 d . . .
O29 O -0.0103(2) -0.08192(14) 0.62776(13) 0.0380(8) Uani 1 1 d . . .
O30 O -0.05268(17) -0.12316(12) 0.50885(12) 0.0276(6) Uani 1 1 d . . .
O31 O 0.05710(16) -0.05389(12) 0.50033(12) 0.0240(6) Uani 1 1 d . . .
O32 O 0.0314(2) -0.17825(13) 0.43712(13) 0.0354(7) Uani 1 1 d . . .
O33 O -0.12630(19) -0.19527(13) 0.39218(13) 0.0378(8) Uani 1 1 d . . .
O34 O 0.09123(16) 0.06557(12) 0.55575(12) 0.0252(6) Uani 1 1 d . . .
O35 O -0.01223(17) -0.11465(12) 0.38149(12) 0.0273(6) Uani 1 1 d . . .
O36 O -0.03045(17) -0.00607(12) 0.57028(12) 0.0252(6) Uani 1 1 d . . .
O37 O 0.0328(3) 0.37543(15) 0.07864(15) 0.0549(10) Uani 1 1 d . . .
O38 O -0.0842(2) 0.41933(15) 0.10875(14) 0.0509(10) Uani 1 1 d . . .
O39 O 0.0612(2) 0.49348(13) 0.12325(13) 0.0373(8) Uani 1 1 d . . .
O40 O -0.05584(18) 0.49543(12) 0.05260(12) 0.0297(7) Uani 1 1 d . . .
O41 O 0.09349(18) 0.56502(13) 0.07219(12) 0.0308(7) Uani 1 1 d . . .
O42 O 0.1253(2) 0.61015(14) 0.19955(13) 0.0417(8) Uani 1 1 d . . .
O43 O -0.0308(2) 0.55889(14) 0.17673(14) 0.0429(8) Uani 1 1 d . . .
O44 O 0.03942(18) 0.43853(13) 0.00635(12) 0.0311(7) Uani 1 1 d . . .
O45 O 0.00590(18) 0.61823(12) 0.11640(12) 0.0312(7) Uani 1 1 d . . .
O46 O 0.0026(2) 0.68813(14) 0.06388(15) 0.0489(9) Uani 1 1 d . . .
O47 O 0.1476(2) 0.69265(14) 0.12325(14) 0.0467(9) Uani 1 1 d . . .
O48 O 0.0929(2) 0.62474(13) 0.00519(13) 0.0373(8) Uani 1 1 d . . .
O49 O 0.21144(18) -0.14172(14) 0.96090(16) 0.0419(8) Uani 1 1 d . . .
O50 O 0.21180(19) 0.51773(15) 0.43092(14) 0.0380(8) Uani 1 1 d . . .
O51 O 0.2926(2) 0.10917(15) 0.50312(17) 0.0473(9) Uani 1 1 d . . .
N1 N 0.2405(2) -0.05118(15) 0.96849(15) 0.0278(8) Uani 1 1 d . . .
H1 H 0.2199 -0.0236 0.9679 0.033 Uiso 1 1 calc R . .
N2 N 0.2759(2) 0.53737(15) 0.52292(16) 0.0284(8) Uani 1 1 d . . .
H2 H 0.2714 0.5467 0.5576 0.034 Uiso 1 1 calc R . .
N3 N 0.2426(2) 0.01579(16) 0.48608(16) 0.0302(8) Uani 1 1 d . . .
H3 H 0.2556 -0.0162 0.4801 0.036 Uiso 1 1 calc R . .
N4 N 0.2520(2) 0.50293(19) 0.02698(18) 0.0455(11) Uani 1 1 d . A 1
N5 N 0.7049(2) 0.26369(16) -0.00849(17) 0.0396(10) Uani 1 1 d . . .
N6 N 0.1966(3) 0.9854(2) 0.77025(17) 0.0444(11) Uani 1 1 d . . .
N7 N 0.2124(3) 0.2808(2) 0.5248(2) 0.0503(12) Uani 1 1 d . L .
N8 N 0.4435(2) 0.21648(17) 0.27720(17) 0.0394(10) Uani 1 1 d . . .
N10 N 0.0951(3) 0.78267(17) 0.27072(17) 0.0408(10) Uani 1 1 d . . .
N9 N 0.2129(3) 0.51315(18) 0.27205(17) 0.0437(10) Uani 1 1 d . . .
N11 N 0.7478(3) 0.1239(2) 0.5533(2) 0.0538(12) Uani 1 1 d . . .
N12 N 0.1959(3) 0.0646(3) 0.9489(2) 0.0587(13) Uani 1 1 d . . .
N13 N 0.6064(4) 0.2072(3) 0.4656(3) 0.089(2) Uani 1 1 d . . .
N14 N 0.6899(3) 0.3917(2) 0.3340(2) 0.0585(13) Uani 1 1 d . . .
N15 N 0.6660(5) 0.1435(4) 0.7822(3) 0.103(3) Uani 1 1 d . . .
N16 N 0.2378(8) 0.3599(6) 0.7273(6) 0.089(4) Uiso 0.50 1 d P . .
N17 N 0.5985(8) 0.5771(6) -0.1666(6) 0.067(4) Uiso 0.40 1 d P B 1
N17' N 0.3575(10) 0.5915(7) -0.1812(7) 0.086(5) Uiso 0.40 1 d P C 2
N18 N 0.1269(7) 0.3104(5) 1.0209(5) 0.058(3) Uiso 0.50 1 d P D 1
N18' N 0.169(3) 0.326(2) 1.031(2) 0.054(13) Uiso 0.10 1 d P E 2
N19 N 0.3047(14) 0.5907(9) -0.1738(10) 0.044(5) Uiso 0.20 1 d P F 1
N20 N 0.2655(7) 0.4137(5) 0.0809(5) 0.081(3) Uiso 0.50 1 d P G 1
N20' N 0.2958(8) 0.5610(6) -0.0650(6) 0.070(4) Uiso 0.40 1 d P H 2
C1 C 0.3514(2) 0.02397(18) 0.98731(19) 0.0262(9) Uani 1 1 d . . .
H1A H 0.3209 0.0265 0.9531 0.031 Uiso 1 1 calc R . .
H1B H 0.3364 0.0478 1.0207 0.031 Uiso 1 1 calc R . .
C2 C 0.3664(2) -0.04628(19) 1.03032(18) 0.0253(9) Uani 1 1 d . . .
H2A H 0.3478 -0.0246 1.0626 0.030 Uiso 1 1 calc R . .
H2B H 0.3495 -0.0877 1.0215 0.030 Uiso 1 1 calc R . .
C3 C 0.3389(2) -0.08071(19) 0.92160(18) 0.0275(9) Uani 1 1 d . . .
H3A H 0.3165 -0.1210 0.9147 0.033 Uiso 1 1 calc R . .
H3B H 0.3089 -0.0762 0.8886 0.033 Uiso 1 1 calc R . .
C4 C 0.3266(2) -0.03936(18) 0.97697(18) 0.0251(9) Uani 1 1 d . . .
C5 C 0.1903(3) -0.0997(2) 0.96165(18) 0.0298(10) Uani 1 1 d . . .
C6 C 0.1054(3) -0.1006(2) 0.95397(19) 0.0313(10) Uani 1 1 d . . .
C7 C 0.0743(3) -0.0626(2) 0.94088(19) 0.0324(10) Uani 1 1 d . . .
H7 H 0.1081 -0.0323 0.9378 0.039 Uiso 1 1 calc R . .
C8 C -0.0088(3) -0.0671(2) 0.93150(19) 0.0311(10) Uani 1 1 d . . .
C9 C -0.0579(3) -0.1118(2) 0.93801(19) 0.0337(10) Uani 1 1 d . . .
C10 C -0.0232(3) -0.1502(2) 0.9530(2) 0.0413(12) Uani 1 1 d . . .
H10 H -0.0551 -0.1796 0.9582 0.050 Uiso 1 1 calc R . .
C11 C 0.0554(3) -0.1455(2) 0.9599(2) 0.0383(11) Uani 1 1 d . . .
H11 H 0.0771 -0.1723 0.9688 0.046 Uiso 1 1 calc R . .
C12 C -0.0414(3) -0.0297(2) 0.9159(2) 0.0387(11) Uani 1 1 d . . .
H12 H -0.0077 0.0010 0.9134 0.046 Uiso 1 1 calc R . .
C13 C -0.1230(3) -0.0360(2) 0.9038(2) 0.0368(11) Uani 1 1 d . . .
C14 C -0.1731(3) -0.0811(2) 0.90957(19) 0.0355(11) Uani 1 1 d . . .
C15 C -0.1392(3) -0.1178(2) 0.9267(2) 0.0359(11) Uani 1 1 d . . .
H15 H -0.1724 -0.1477 0.9307 0.043 Uiso 1 1 calc R . .
C16 C -0.1586(3) -0.0001(3) 0.8850(2) 0.0469(13) Uani 1 1 d . . .
H16 H -0.1260 0.0307 0.8820 0.056 Uiso 1 1 calc R . .
C17 C -0.2382(3) -0.0088(3) 0.8714(2) 0.0487(14) Uani 1 1 d . . .
H17 H -0.2610 0.0151 0.8579 0.058 Uiso 1 1 calc R . .
C18 C -0.2879(3) -0.0536(2) 0.8771(2) 0.0462(14) Uani 1 1 d . . .
H18 H -0.3437 -0.0594 0.8677 0.055 Uiso 1 1 calc R . .
C19 C -0.2563(3) -0.0881(2) 0.8961(2) 0.0401(12) Uani 1 1 d . . .
H19 H -0.2901 -0.1175 0.9004 0.048 Uiso 1 1 calc R . .
C20 C 0.3291(2) 0.46475(18) 0.4653(2) 0.0292(10) Uani 1 1 d . . .
H20A H 0.3006 0.4372 0.4767 0.035 Uiso 1 1 calc R . .
H20B H 0.2923 0.4618 0.4301 0.035 Uiso 1 1 calc R . .
C21 C 0.3929(2) 0.57409(18) 0.50082(19) 0.0266(9) Uani 1 1 d . . .
H21A H 0.3585 0.5712 0.4647 0.032 Uiso 1 1 calc R . .
H21B H 0.3991 0.6122 0.5324 0.032 Uiso 1 1 calc R . .
C22 C 0.3511(2) 0.52629(18) 0.51377(19) 0.0264(9) Uani 1 1 d . . .
C23 C 0.3981(3) 0.5298(2) 0.57160(19) 0.0289(10) Uani 1 1 d . . .
H23A H 0.4113 0.5697 0.6024 0.035 Uiso 1 1 calc R . .
H23B H 0.3640 0.5035 0.5816 0.035 Uiso 1 1 calc R . .
C24 C 0.2137(3) 0.53405(19) 0.4815(2) 0.0299(10) Uani 1 1 d . . .
C25 C 0.1444(3) 0.55087(19) 0.4993(2) 0.0296(10) Uani 1 1 d . . .
C26 C 0.1468(3) 0.5806(2) 0.5549(2) 0.0322(10) Uani 1 1 d . . .
H26 H 0.1942 0.5911 0.5853 0.039 Uiso 1 1 calc R . .
C27 C 0.0792(3) 0.5964(2) 0.5684(2) 0.0318(10) Uani 1 1 d . . .
C28 C 0.0082(3) 0.58021(19) 0.5222(2) 0.0313(10) Uani 1 1 d . . .
C29 C 0.0081(3) 0.5491(2) 0.4648(2) 0.0394(12) Uani 1 1 d . . .
H29 H -0.0386 0.5379 0.4336 0.047 Uiso 1 1 calc R . .
C30 C 0.0734(3) 0.5351(2) 0.4536(2) 0.0353(11) Uani 1 1 d . . .
H30 H 0.0720 0.5145 0.4148 0.042 Uiso 1 1 calc R . .
C31 C 0.0805(3) 0.6266(2) 0.6249(2) 0.0411(12) Uani 1 1 d . . .
H31 H 0.1282 0.6381 0.6554 0.049 Uiso 1 1 calc R . .
C32 C 0.0131(3) 0.6408(2) 0.6384(2) 0.0403(12) Uani 1 1 d . . .
C33 C -0.0580(3) 0.6235(2) 0.5922(2) 0.0344(11) Uani 1 1 d . . .
C34 C -0.0591(3) 0.5940(2) 0.5350(2) 0.0359(11) Uani 1 1 d . . .
H34 H -0.1064 0.5832 0.5044 0.043 Uiso 1 1 calc R . .
C35 C 0.0136(3) 0.6711(3) 0.6960(2) 0.0594(17) Uani 1 1 d . . .
H35 H 0.0610 0.6833 0.7270 0.071 Uiso 1 1 calc R . .
C36 C -0.0534(4) 0.6831(3) 0.7077(3) 0.0652(18) Uani 1 1 d . . .
H36 H -0.0523 0.7032 0.7465 0.078 Uiso 1 1 calc R . .
C37 C -0.1244(3) 0.6655(3) 0.6621(3) 0.0537(15) Uani 1 1 d . . .
H37 H -0.1708 0.6738 0.6704 0.064 Uiso 1 1 calc R . .
C38 C -0.1265(3) 0.6371(2) 0.6065(2) 0.0427(12) Uani 1 1 d . . .
H38 H -0.1745 0.6259 0.5764 0.051 Uiso 1 1 calc R . .
C39 C 0.1672(3) 0.0673(2) 0.54582(19) 0.0321(10) Uani 1 1 d . . .
H39A H 0.2055 0.0687 0.5794 0.038 Uiso 1 1 calc R . .
H39B H 0.1875 0.1032 0.5426 0.038 Uiso 1 1 calc R . .
C40 C 0.1128(3) 0.0125(2) 0.43459(19) 0.0297(10) Uani 1 1 d . . .
H40A H 0.1358 0.0484 0.4323 0.036 Uiso 1 1 calc R . .
H40B H 0.1167 -0.0204 0.4014 0.036 Uiso 1 1 calc R . .
C41 C 0.1625(3) 0.01489(19) 0.49089(19) 0.0282(9) Uani 1 1 d . . .
C42 C 0.1348(2) -0.04170(18) 0.49526(19) 0.0274(9) Uani 1 1 d . . .
H42A H 0.1362 -0.0742 0.4605 0.033 Uiso 1 1 calc R . .
H42B H 0.1730 -0.0399 0.5292 0.033 Uiso 1 1 calc R . .
C43 C 0.2985(3) 0.0605(2) 0.4898(2) 0.0353(11) Uani 1 1 d . . .
C44 C 0.3713(3) 0.0464(2) 0.4759(2) 0.0326(10) Uani 1 1 d . . .
C45 C 0.4449(3) 0.0912(2) 0.5050(2) 0.0378(11) Uani 1 1 d . . .
H45 H 0.4470 0.1276 0.5337 0.045 Uiso 1 1 calc R . .
C46 C 0.5120(3) 0.0829(2) 0.4926(2) 0.0392(11) Uani 1 1 d . . .
H46 H 0.5606 0.1134 0.5131 0.047 Uiso 1 1 calc R . .
C47 C 0.5112(3) 0.0292(2) 0.4492(2) 0.0348(11) Uani 1 1 d . . .
C48 C 0.4377(3) -0.0163(2) 0.4204(2) 0.0331(10) Uani 1 1 d . . .
C49 C 0.3687(3) -0.0059(2) 0.4355(2) 0.0317(10) Uani 1 1 d . . .
H49 H 0.3198 -0.0361 0.4168 0.038 Uiso 1 1 calc R . .
C50 C 0.5786(3) 0.0201(2) 0.4337(2) 0.0406(12) Uani 1 1 d . . .
H50 H 0.6272 0.0508 0.4526 0.049 Uiso 1 1 calc R . .
C51 C 0.5768(3) -0.0327(2) 0.3914(2) 0.0410(12) Uani 1 1 d . . .
C52 C 0.5035(3) -0.0791(2) 0.3632(2) 0.0386(11) Uani 1 1 d . . .
C53 C 0.4356(3) -0.0692(2) 0.3781(2) 0.0383(11) Uani 1 1 d . . .
H53 H 0.3866 -0.0995 0.3588 0.046 Uiso 1 1 calc R . .
C54 C 0.6447(3) -0.0432(3) 0.3752(2) 0.0519(14) Uani 1 1 d . . .
H54 H 0.6933 -0.0127 0.3928 0.062 Uiso 1 1 calc R . .
C55 C 0.6418(3) -0.0957(3) 0.3351(2) 0.0573(16) Uani 1 1 d . . .
H55 H 0.6883 -0.1018 0.3254 0.069 Uiso 1 1 calc R . .
C56 C 0.5702(4) -0.1409(3) 0.3081(3) 0.0587(16) Uani 1 1 d . . .
H56 H 0.5686 -0.1776 0.2801 0.070 Uiso 1 1 calc R . .
C57 C 0.5031(3) -0.1332(2) 0.3212(2) 0.0500(14) Uani 1 1 d . . .
H57 H 0.4552 -0.1644 0.3021 0.060 Uiso 1 1 calc R . .
C58 C 0.1701(3) 0.5578(2) 0.0723(2) 0.0406(12) Uani 1 1 d . A .
H58A H 0.1945 0.5549 0.1078 0.049 Uiso 1 1 calc R . .
H58B H 0.2044 0.5926 0.0735 0.049 Uiso 1 1 calc R . .
C59 C 0.1383(3) 0.5068(2) -0.0376(2) 0.0383(11) Uani 1 1 d . . .
H59A H 0.1707 0.5433 -0.0347 0.046 Uiso 1 1 calc R . .
H59B H 0.1460 0.4742 -0.0690 0.046 Uiso 1 1 calc R . .
C60 C 0.1684(3) 0.5038(2) 0.0193(2) 0.0391(11) Uani 1 1 d . . .
C61 C 0.1231(3) 0.4463(2) 0.0158(2) 0.0404(12) Uani 1 1 d . A .
H61A H 0.1305 0.4140 -0.0160 0.049 Uiso 1 1 calc R . .
H61B H 0.1463 0.4446 0.0522 0.049 Uiso 1 1 calc R . .
C101 C 0.7667(3) 0.3010(2) 0.0505(2) 0.0443(13) Uani 1 1 d . . .
H10A H 0.7562 0.3388 0.0677 0.053 Uiso 1 1 calc R . .
H10B H 0.8198 0.3086 0.0453 0.053 Uiso 1 1 calc R . .
C102 C 0.7690(4) 0.2752(2) 0.0927(2) 0.0522(14) Uani 1 1 d . . .
H10C H 0.7704 0.2348 0.0737 0.063 Uiso 1 1 calc R . .
H10D H 0.7201 0.2745 0.1042 0.063 Uiso 1 1 calc R . .
C103 C 0.8419(3) 0.3103(3) 0.1465(2) 0.0552(15) Uani 1 1 d . . .
H10E H 0.8470 0.3520 0.1598 0.066 Uiso 1 1 calc R . .
H10F H 0.8332 0.3003 0.1776 0.066 Uiso 1 1 calc R . .
C104 C 0.9185(4) 0.3006(3) 0.1374(3) 0.0615(16) Uani 1 1 d . . .
H10G H 0.9155 0.2599 0.1267 0.092 Uiso 1 1 calc R . .
H10H H 0.9625 0.3255 0.1731 0.092 Uiso 1 1 calc R . .
H10I H 0.9275 0.3099 0.1064 0.092 Uiso 1 1 calc R . .
C105 C 0.7246(3) 0.2084(2) -0.0401(2) 0.0444(13) Uani 1 1 d . . .
H10J H 0.7229 0.1860 -0.0176 0.053 Uiso 1 1 calc R . .
H10K H 0.6826 0.1849 -0.0779 0.053 Uiso 1 1 calc R . .
C106 C 0.8045(4) 0.2168(2) -0.0504(3) 0.0525(14) Uani 1 1 d . . .
H10L H 0.8474 0.2375 -0.0128 0.063 Uiso 1 1 calc R . .
H10M H 0.8082 0.2410 -0.0710 0.063 Uiso 1 1 calc R . .
C107 C 0.8161(4) 0.1593(2) -0.0856(2) 0.0522(14) Uani 1 1 d . . .
H10N H 0.7739 0.1391 -0.1235 0.063 Uiso 1 1 calc R . .
H10O H 0.8111 0.1348 -0.0654 0.063 Uiso 1 1 calc R . .
C108 C 0.8969(4) 0.1673(3) -0.0949(3) 0.073(2) Uani 1 1 d . . .
H10P H 0.9029 0.1930 -0.1134 0.110 Uiso 1 1 calc R . .
H10Q H 0.9011 0.1296 -0.1198 0.110 Uiso 1 1 calc R . .
H10R H 0.9388 0.1845 -0.0577 0.110 Uiso 1 1 calc R . .
C109 C 0.7050(3) 0.2995(2) -0.0420(2) 0.0425(12) Uani 1 1 d . . .
H10S H 0.6994 0.3374 -0.0178 0.051 Uiso 1 1 calc R . .
H10T H 0.7573 0.3069 -0.0485 0.051 Uiso 1 1 calc R . .
C110 C 0.6404(4) 0.2721(2) -0.0997(2) 0.0540(15) Uani 1 1 d . . .
H11A H 0.6437 0.2331 -0.1233 0.065 Uiso 1 1 calc R . .
H11B H 0.5879 0.2672 -0.0933 0.065 Uiso 1 1 calc R . .
C111 C 0.6465(4) 0.3074(3) -0.1325(3) 0.0561(15) Uani 1 1 d . . .
H11C H 0.6497 0.3477 -0.1072 0.067 Uiso 1 1 calc R . .
H11D H 0.6962 0.3084 -0.1430 0.067 Uiso 1 1 calc R . .
C112 C 0.5774(4) 0.2839(3) -0.1863(3) 0.0733(19) Uani 1 1 d . . .
H11E H 0.5724 0.2434 -0.2107 0.110 Uiso 1 1 calc R . .
H11F H 0.5859 0.3066 -0.2074 0.110 Uiso 1 1 calc R . .
H11G H 0.5285 0.2862 -0.1759 0.110 Uiso 1 1 calc R . .
C113 C 0.6234(3) 0.2458(2) -0.0025(2) 0.0466(13) Uani 1 1 d . J .
H11H H 0.5848 0.2214 -0.0416 0.056 Uiso 1 1 calc R . .
H11I H 0.6253 0.2217 0.0182 0.056 Uiso 1 1 calc R . .
C114 C 0.5929(4) 0.2950(2) 0.0288(3) 0.0591(16) Uani 1 1 d . . .
H11J H 0.5994 0.3232 0.0128 0.071 Uiso 1 1 calc R I 1
H11K H 0.6248 0.3152 0.0702 0.071 Uiso 1 1 calc R I 1
C115 C 0.5052(4) 0.2733(3) 0.0230(4) 0.076(2) Uani 1 1 d . J 1
H11L H 0.4742 0.2528 -0.0185 0.091 Uiso 1 1 calc R J 1
H11M H 0.4994 0.2448 0.0386 0.091 Uiso 1 1 calc R J 1
C116 C 0.4700(7) 0.3184(5) 0.0523(5) 0.053(3) Uiso 0.50 1 d P J 1
H11N H 0.4952 0.3355 0.0942 0.080 Uiso 0.50 1 calc PR J 1
H11O H 0.4128 0.3011 0.0429 0.080 Uiso 0.50 1 calc PR J 1
H11P H 0.4787 0.3485 0.0394 0.080 Uiso 0.50 1 calc PR J 1
C117 C 0.1996(3) 0.9453(3) 0.7990(2) 0.0548(15) Uani 1 1 d . . .
H11Q H 0.2502 0.9356 0.8004 0.066 Uiso 1 1 calc R . .
H11R H 0.2003 0.9668 0.8393 0.066 Uiso 1 1 calc R . .
C118 C 0.1317(5) 0.8894(3) 0.7700(3) 0.083(2) Uani 1 1 d . . .
H11S H 0.1279 0.8693 0.7288 0.099 Uiso 1 1 calc R . .
H11T H 0.0814 0.8989 0.7717 0.099 Uiso 1 1 calc R . .
C119 C 0.1406(5) 0.8478(3) 0.7973(3) 0.082(2) Uani 1 1 d . . .
H11U H 0.1636 0.8698 0.8398 0.098 Uiso 1 1 calc R . .
H11V H 0.0882 0.8204 0.7878 0.098 Uiso 1 1 calc R . .
C120 C 0.1957(6) 0.8155(4) 0.7722(4) 0.124(3) Uiso 1 1 d . . .
H12A H 0.1692 0.7901 0.7310 0.186 Uiso 1 1 calc R . .
H12B H 0.2089 0.7923 0.7920 0.186 Uiso 1 1 calc R . .
H12C H 0.2445 0.8434 0.7774 0.186 Uiso 1 1 calc R . .
C121 C 0.2110(3) 0.9592(3) 0.7125(2) 0.0474(14) Uani 1 1 d . . .
H12D H 0.1719 0.9203 0.6885 0.057 Uiso 1 1 calc R . .
H12E H 0.2010 0.9834 0.6927 0.057 Uiso 1 1 calc R . .
C122 C 0.2933(3) 0.9533(3) 0.7154(2) 0.0531(15) Uani 1 1 d . . .
H12F H 0.3103 0.9391 0.7441 0.064 Uiso 1 1 calc R . .
H12G H 0.3312 0.9917 0.7281 0.064 Uiso 1 1 calc R . .
C123 C 0.2948(4) 0.9117(3) 0.6573(3) 0.0607(16) Uani 1 1 d . . .
H12H H 0.2582 0.8731 0.6454 0.073 Uiso 1 1 calc R . .
H12I H 0.2755 0.9251 0.6284 0.073 Uiso 1 1 calc R . .
C124 C 0.3769(4) 0.9069(3) 0.6586(3) 0.0681(18) Uani 1 1 d . . .
H12J H 0.4119 0.9441 0.6661 0.102 Uiso 1 1 calc R . .
H12K H 0.3746 0.8770 0.6213 0.102 Uiso 1 1 calc R . .
H12L H 0.3977 0.8965 0.6892 0.102 Uiso 1 1 calc R . .
C125 C 0.2602(3) 1.0424(2) 0.8106(2) 0.0462(13) Uani 1 1 d . . .
H12M H 0.2490 1.0583 0.8478 0.055 Uiso 1 1 calc R . .
H12N H 0.3121 1.0347 0.8183 0.055 Uiso 1 1 calc R . .
C126 C 0.2673(4) 1.0878(3) 0.7890(2) 0.0529(14) Uani 1 1 d . . .
H12O H 0.2777 1.0721 0.7515 0.063 Uiso 1 1 calc R . .
H12P H 0.2163 1.0969 0.7826 0.063 Uiso 1 1 calc R . .
C127 C 0.3327(5) 1.1425(3) 0.8305(3) 0.087(2) Uani 1 1 d . . .
H12Q H 0.3242 1.1557 0.8687 0.105 Uiso 1 1 calc R . .
H12R H 0.3837 1.1331 0.8346 0.105 Uiso 1 1 calc R . .
C128 C 0.3409(5) 1.1908(3) 0.8156(3) 0.080(2) Uani 1 1 d . . .
H12S H 0.3552 1.1800 0.7799 0.120 Uiso 1 1 calc R . .
H12T H 0.3827 1.2248 0.8469 0.120 Uiso 1 1 calc R . .
H12U H 0.2904 1.1998 0.8099 0.120 Uiso 1 1 calc R . .
C129 C 0.1142(3) 0.9937(3) 0.7578(2) 0.0459(13) Uani 1 1 d . . .
H12V H 0.1132 1.0179 0.7371 0.055 Uiso 1 1 calc R . .
H12W H 0.0746 0.9554 0.7317 0.055 Uiso 1 1 calc R . .
C130 C 0.0892(4) 1.0218(3) 0.8112(2) 0.0582(16) Uani 1 1 d . . .
H13A H 0.0982 1.0016 0.8355 0.070 Uiso 1 1 calc R . .
H13B H 0.1226 1.0626 0.8342 0.070 Uiso 1 1 calc R . .
C131 C 0.0023(4) 1.0197(3) 0.7954(3) 0.0655(18) Uani 1 1 d . . .
H13C H -0.0090 1.0444 0.8304 0.079 Uiso 1 1 calc R . .
H13D H -0.0082 1.0354 0.7672 0.079 Uiso 1 1 calc R . .
C132 C -0.0524(4) 0.9585(4) 0.7698(3) 0.092(3) Uani 1 1 d . . .
H13E H -0.0478 0.9356 0.7318 0.138 Uiso 1 1 calc R . .
H13F H -0.1074 0.9594 0.7656 0.138 Uiso 1 1 calc R . .
H13G H -0.0372 0.9410 0.7953 0.138 Uiso 1 1 calc R . .
C133 C 0.2566(4) 0.2653(3) 0.5696(3) 0.0599(17) Uani 1 1 d . . .
H13H H 0.2410 0.2822 0.6048 0.072 Uiso 1 1 calc R K 1
H13I H 0.2384 0.2227 0.5545 0.072 Uiso 1 1 calc R K 1
C134 C 0.3460(5) 0.2845(4) 0.5868(4) 0.097(3) Uani 1 1 d . L 1
H13J H 0.3610 0.2709 0.5510 0.117 Uiso 1 1 calc R L 1
H13K H 0.3640 0.3273 0.6051 0.117 Uiso 1 1 calc R L 1
C135 C 0.3920(10) 0.2660(7) 0.6260(7) 0.066(4) Uiso 0.50 1 d P L 1
H13L H 0.3965 0.2278 0.6015 0.079 Uiso 0.50 1 calc PR L 1
H13M H 0.4465 0.2934 0.6436 0.079 Uiso 0.50 1 calc PR L 1
C136 C 0.3694(11) 0.2615(8) 0.6678(8) 0.097(5) Uiso 0.50 1 d P L 1
H13N H 0.3609 0.2979 0.6917 0.146 Uiso 0.50 1 calc PR L 1
H13O H 0.4105 0.2533 0.6914 0.146 Uiso 0.50 1 calc PR L 1
H13P H 0.3196 0.2299 0.6517 0.146 Uiso 0.50 1 calc PR L 1
C137 C 0.2328(4) 0.2553(3) 0.4698(3) 0.0595(16) Uani 1 1 d . . .
H13Q H 0.2030 0.2661 0.4417 0.071 Uiso 1 1 calc R L .
H13R H 0.2902 0.2730 0.4780 0.071 Uiso 1 1 calc R . .
C138 C 0.2155(4) 0.1908(3) 0.4422(3) 0.0707(19) Uani 1 1 d . L .
H13S H 0.1584 0.1721 0.4336 0.085 Uiso 1 1 calc R . .
H13T H 0.2469 0.1792 0.4688 0.085 Uiso 1 1 calc R . .
C139 C 0.2372(5) 0.1718(4) 0.3867(3) 0.091(2) Uani 1 1 d . . .
H13U H 0.2026 0.1808 0.3591 0.109 Uiso 1 1 calc R L .
H13V H 0.2930 0.1936 0.3951 0.109 Uiso 1 1 calc R . .
C140 C 0.2285(5) 0.1107(4) 0.3606(4) 0.105(3) Uani 1 1 d . L .
H14A H 0.2670 0.1023 0.3859 0.158 Uiso 1 1 calc R . .
H14B H 0.2380 0.0993 0.3232 0.158 Uiso 1 1 calc R . .
H14C H 0.1744 0.0891 0.3550 0.158 Uiso 1 1 calc R . .
C141 C 0.2359(3) 0.3460(2) 0.5458(3) 0.0587(17) Uani 1 1 d . . .
H14D H 0.2944 0.3606 0.5562 0.070 Uiso 1 1 calc R L .
H14E H 0.2122 0.3539 0.5136 0.070 Uiso 1 1 calc R . .
C142 C 0.2115(5) 0.3789(3) 0.5961(4) 0.089(3) Uani 1 1 d . L .
H14F H 0.2298 0.3680 0.6273 0.106 Uiso 1 1 calc R . .
H14G H 0.1527 0.3685 0.5847 0.106 Uiso 1 1 calc R . .
C143 C 0.2456(4) 0.4432(3) 0.6185(4) 0.080(2) Uani 1 1 d . . .
H14H H 0.2275 0.4540 0.5873 0.095 Uiso 1 1 calc R L .
H14I H 0.3044 0.4535 0.6301 0.095 Uiso 1 1 calc R . .
C144 C 0.2204(6) 0.4776(4) 0.6705(4) 0.125(3) Uiso 1 1 d . L .
H14J H 0.1622 0.4674 0.6592 0.188 Uiso 1 1 calc R . .
H14K H 0.2428 0.5192 0.6832 0.188 Uiso 1 1 calc R . .
H14L H 0.2401 0.4683 0.7021 0.188 Uiso 1 1 calc R . .
C145 C 0.1249(3) 0.2570(2) 0.5145(3) 0.0565(16) Uani 1 1 d . . .
H14M H 0.1131 0.2156 0.5055 0.068 Uiso 1 1 calc R L .
H14N H 0.1130 0.2773 0.5507 0.068 Uiso 1 1 calc R . .
C146 C 0.0705(4) 0.2622(3) 0.4672(3) 0.072(2) Uani 1 1 d . L .
H14O H 0.0690 0.2330 0.4292 0.087 Uiso 1 1 calc R . .
H14P H 0.0896 0.3012 0.4696 0.087 Uiso 1 1 calc R . .
C147 C -0.0132(4) 0.2524(3) 0.4740(4) 0.094(3) Uani 1 1 d . . .
H14Q H -0.0262 0.2183 0.4815 0.113 Uiso 1 1 calc R L .
H14R H -0.0141 0.2865 0.5075 0.113 Uiso 1 1 calc R . .
C148 C -0.0713(6) 0.2434(4) 0.4230(4) 0.121(3) Uiso 1 1 d . L .
H14S H -0.0622 0.2789 0.4183 0.181 Uiso 1 1 calc R . .
H14T H -0.1246 0.2331 0.4263 0.181 Uiso 1 1 calc R . .
H14U H -0.0670 0.2119 0.3894 0.181 Uiso 1 1 calc R . .
C149 C 0.5165(3) 0.2553(2) 0.3297(2) 0.0487(14) Uani 1 1 d . . .
H14V H 0.5222 0.2961 0.3374 0.058 Uiso 1 1 calc R . .
H14W H 0.5072 0.2513 0.3637 0.058 Uiso 1 1 calc R . .
C150 C 0.5941(3) 0.2428(2) 0.3240(2) 0.0485(14) Uani 1 1 d . . .
H15A H 0.5887 0.2018 0.3146 0.058 Uiso 1 1 calc R . .
H15B H 0.6066 0.2498 0.2922 0.058 Uiso 1 1 calc R . .
C151 C 0.6604(3) 0.2815(2) 0.3799(3) 0.0520(14) Uani 1 1 d . . .
H15C H 0.6456 0.2763 0.4118 0.062 Uiso 1 1 calc R . .
H15D H 0.6672 0.3224 0.3878 0.062 Uiso 1 1 calc R . .
C152 C 0.7385(3) 0.2686(3) 0.3782(3) 0.076(2) Uani 1 1 d . . .
H15E H 0.7332 0.2290 0.3730 0.115 Uiso 1 1 calc R . .
H15F H 0.7803 0.2959 0.4145 0.115 Uiso 1 1 calc R . .
H15G H 0.7528 0.2726 0.3459 0.115 Uiso 1 1 calc R . .
C153 C 0.4523(3) 0.2224(2) 0.2241(2) 0.0431(12) Uani 1 1 d . . .
H15H H 0.4019 0.1997 0.1921 0.052 Uiso 1 1 calc R . .
H15I H 0.4945 0.2058 0.2126 0.052 Uiso 1 1 calc R . .
C154 C 0.4729(4) 0.2844(3) 0.2330(3) 0.072(2) Uani 1 1 d . . .
H15J H 0.4432 0.3051 0.2574 0.087 Uiso 1 1 calc R . .
H15K H 0.5303 0.3034 0.2542 0.087 Uiso 1 1 calc R . .
C155 C 0.4552(5) 0.2898(3) 0.1806(3) 0.085(2) Uani 1 1 d . . .
H15L H 0.4732 0.2618 0.1520 0.102 Uiso 1 1 calc R . .
H15M H 0.4836 0.3293 0.1880 0.102 Uiso 1 1 calc R . .
C156 C 0.3694(5) 0.2787(3) 0.1580(4) 0.098(3) Uani 1 1 d . . .
H15N H 0.3458 0.2395 0.1262 0.147 Uiso 1 1 calc R . .
H15O H 0.3593 0.3069 0.1439 0.147 Uiso 1 1 calc R . .
H15P H 0.3455 0.2823 0.1887 0.147 Uiso 1 1 calc R . .
C157 C 0.3731(3) 0.2353(2) 0.2928(2) 0.0473(14) Uani 1 1 d . . .
H15Q H 0.3742 0.2362 0.3306 0.057 Uiso 1 1 calc R . .
H15R H 0.3805 0.2754 0.2976 0.057 Uiso 1 1 calc R . .
C158 C 0.2916(3) 0.1982(2) 0.2501(2) 0.0465(13) Uani 1 1 d . . .
H15S H 0.2788 0.1599 0.2500 0.056 Uiso 1 1 calc R . .
H15T H 0.2915 0.1922 0.2108 0.056 Uiso 1 1 calc R . .
C159 C 0.2293(3) 0.2277(2) 0.2665(2) 0.0473(13) Uani 1 1 d . . .
H15U H 0.2352 0.2386 0.3077 0.057 Uiso 1 1 calc R . .
H15V H 0.2390 0.2638 0.2620 0.057 Uiso 1 1 calc R . .
C160 C 0.1457(3) 0.1904(3) 0.2308(3) 0.0681(19) Uani 1 1 d . . .
H16A H 0.1381 0.1819 0.1903 0.102 Uiso 1 1 calc R . .
H16B H 0.1083 0.2107 0.2447 0.102 Uiso 1 1 calc R . .
H16C H 0.1361 0.1541 0.2341 0.102 Uiso 1 1 calc R . .
C161 C 0.4320(3) 0.1537(2) 0.2637(2) 0.0365(11) Uani 1 1 d . . .
H16D H 0.4757 0.1420 0.2495 0.044 Uiso 1 1 calc R . .
H16E H 0.3816 0.1303 0.2318 0.044 Uiso 1 1 calc R . .
C162 C 0.4297(3) 0.1388(2) 0.3129(2) 0.0478(13) Uani 1 1 d . . .
H16F H 0.4828 0.1566 0.3426 0.057 Uiso 1 1 calc R . .
H16G H 0.3910 0.1546 0.3310 0.057 Uiso 1 1 calc R . .
C163 C 0.4060(4) 0.0742(3) 0.2913(2) 0.0520(14) Uani 1 1 d . . .
H16H H 0.4404 0.0583 0.2686 0.062 Uiso 1 1 calc R . .
H16I H 0.3505 0.0574 0.2651 0.062 Uiso 1 1 calc R . .
C164 C 0.4119(4) 0.0556(3) 0.3391(3) 0.074(2) Uani 1 1 d . . .
H16J H 0.4680 0.0652 0.3607 0.111 Uiso 1 1 calc R . .
H16K H 0.3870 0.0137 0.3223 0.111 Uiso 1 1 calc R . .
H16L H 0.3846 0.0758 0.3654 0.111 Uiso 1 1 calc R . .
C165 C 0.2490(3) 0.5331(3) 0.2342(2) 0.0499(14) Uani 1 1 d . . .
H16M H 0.2347 0.5683 0.2362 0.060 Uiso 1 1 calc R . .
H16N H 0.2248 0.5028 0.1938 0.060 Uiso 1 1 calc R . .
C166 C 0.3385(4) 0.5467(3) 0.2493(3) 0.0688(18) Uani 1 1 d . . .
H16O H 0.3626 0.5696 0.2917 0.083 Uiso 1 1 calc R . .
H16P H 0.3523 0.5099 0.2379 0.083 Uiso 1 1 calc R . .
C167 C 0.3739(5) 0.5798(4) 0.2204(4) 0.105(3) Uiso 1 1 d . . .
H16Q H 0.3501 0.5564 0.1781 0.127 Uiso 1 1 calc R . .
H16R H 0.3586 0.6160 0.2311 0.127 Uiso 1 1 calc R . .
C168 C 0.4622(6) 0.5951(4) 0.2350(6) 0.054(3) Uani 0.50 1 d P . .
H16S H 0.4866 0.6174 0.2769 0.081 Uiso 0.50 1 calc PR . .
H16T H 0.4801 0.6184 0.2162 0.081 Uiso 0.50 1 calc PR . .
H16U H 0.4779 0.5596 0.2214 0.081 Uiso 0.50 1 calc PR . .
C169 C 0.2291(4) 0.4571(2) 0.2684(3) 0.0550(15) Uani 1 1 d . . .
H16V H 0.2874 0.4639 0.2803 0.066 Uiso 1 1 calc R . .
H16W H 0.2087 0.4473 0.2963 0.066 Uiso 1 1 calc R . .
C170 C 0.1923(5) 0.4052(3) 0.2090(3) 0.086(2) Uani 1 1 d . . .
H17A H 0.1350 0.4014 0.1951 0.103 Uiso 1 1 calc R . .
H17B H 0.2174 0.4133 0.1820 0.103 Uiso 1 1 calc R . .
C171 C 0.1994(6) 0.3507(3) 0.2063(3) 0.118(4) Uani 1 1 d . . .
H17C H 0.1809 0.3455 0.2371 0.141 Uiso 1 1 calc R . .
H17D H 0.2566 0.3533 0.2155 0.141 Uiso 1 1 calc R . .
C172 C 0.1570(6) 0.2990(4) 0.1523(4) 0.112(3) Uiso 1 1 d . . .
H17E H 0.0996 0.2923 0.1451 0.168 Uiso 1 1 calc R . .
H17F H 0.1713 0.2657 0.1548 0.168 Uiso 1 1 calc R . .
H17G H 0.1716 0.3042 0.1207 0.168 Uiso 1 1 calc R . .
C173 C 0.1240(3) 0.5036(2) 0.2510(2) 0.0459(13) Uani 1 1 d . . .
H17H H 0.1158 0.5399 0.2513 0.055 Uiso 1 1 calc R . .
H17I H 0.1030 0.4735 0.2103 0.055 Uiso 1 1 calc R . .
C174 C 0.0756(3) 0.4861(3) 0.2842(2) 0.0565(15) Uani 1 1 d . . .
H17J H 0.0903 0.5183 0.3235 0.068 Uiso 1 1 calc R . .
H17K H 0.0874 0.4523 0.2880 0.068 Uiso 1 1 calc R . .
C175 C -0.0122(3) 0.4709(2) 0.2542(2) 0.0533(15) Uani 1 1 d . . .
H17L H -0.0224 0.5036 0.2472 0.064 Uiso 1 1 calc R . .
H17M H -0.0269 0.4369 0.2162 0.064 Uiso 1 1 calc R . .
C176 C -0.0649(4) 0.4575(3) 0.2870(3) 0.0733(19) Uani 1 1 d . . .
H17N H -0.0527 0.4270 0.2966 0.110 Uiso 1 1 calc R . .
H17O H -0.1206 0.4444 0.2632 0.110 Uiso 1 1 calc R . .
H17P H -0.0557 0.4924 0.3226 0.110 Uiso 1 1 calc R . .
C177 C 0.2475(3) 0.5574(2) 0.3348(2) 0.0506(14) Uani 1 1 d . . .
H17Q H 0.3036 0.5587 0.3491 0.061 Uiso 1 1 calc R . .
H17R H 0.2181 0.5445 0.3574 0.061 Uiso 1 1 calc R . .
C178 C 0.2449(5) 0.6181(3) 0.3460(3) 0.082(2) Uani 1 1 d . . .
H17S H 0.1901 0.6164 0.3275 0.098 Uiso 1 1 calc R . .
H17T H 0.2805 0.6335 0.3282 0.098 Uiso 1 1 calc R . .
C179 C 0.2701(4) 0.6589(3) 0.4102(3) 0.079(2) Uani 1 1 d . . .
H17U H 0.3165 0.6514 0.4304 0.095 Uiso 1 1 calc R . .
H17V H 0.2874 0.6992 0.4158 0.095 Uiso 1 1 calc R . .
C180 C 0.2085(5) 0.6536(3) 0.4367(3) 0.092(3) Uani 1 1 d . . .
H18A H 0.1618 0.6602 0.4166 0.138 Uiso 1 1 calc R . .
H18B H 0.2282 0.6822 0.4774 0.138 Uiso 1 1 calc R . .
H18C H 0.1936 0.6146 0.4340 0.138 Uiso 1 1 calc R . .
C181 C 0.1606(3) 0.7556(2) 0.2575(2) 0.0441(13) Uani 1 1 d . . .
H18D H 0.1364 0.7131 0.2352 0.053 Uiso 1 1 calc R . .
H18E H 0.1825 0.7694 0.2324 0.053 Uiso 1 1 calc R . .
C182 C 0.2289(3) 0.7675(2) 0.3088(2) 0.0495(14) Uani 1 1 d . . .
H18F H 0.2094 0.7494 0.3318 0.059 Uiso 1 1 calc R . .
H18G H 0.2509 0.8098 0.3337 0.059 Uiso 1 1 calc R . .
C183 C 0.2935(4) 0.7437(3) 0.2891(3) 0.0570(15) Uani 1 1 d . . .
H18H H 0.3122 0.7618 0.2657 0.068 Uiso 1 1 calc R . .
H18I H 0.2708 0.7015 0.2640 0.068 Uiso 1 1 calc R . .
C184 C 0.3641(4) 0.7546(3) 0.3390(3) 0.0716(19) Uani 1 1 d . . .
H18J H 0.3867 0.7963 0.3641 0.107 Uiso 1 1 calc R . .
H18K H 0.4046 0.7393 0.3239 0.107 Uiso 1 1 calc R . .
H18L H 0.3465 0.7352 0.3612 0.107 Uiso 1 1 calc R . .
C185 C 0.0619(3) 0.7660(2) 0.3121(2) 0.0450(13) Uani 1 1 d . . .
H18M H 0.1048 0.7826 0.3494 0.054 Uiso 1 1 calc R . .
H18N H 0.0192 0.7841 0.3192 0.054 Uiso 1 1 calc R . .
C186 C 0.0286(4) 0.7015(2) 0.2925(2) 0.0512(14) Uani 1 1 d . . .
H18O H -0.0182 0.6848 0.2574 0.061 Uiso 1 1 calc R . .
H18P H 0.0693 0.6822 0.2826 0.061 Uiso 1 1 calc R . .
C187 C 0.0045(4) 0.6908(2) 0.3393(3) 0.071(2) Uani 1 1 d . . .
H18Q H -0.0376 0.7091 0.3478 0.086 Uiso 1 1 calc R . .
H18R H 0.0508 0.7097 0.3748 0.086 Uiso 1 1 calc R . .
C188 C -0.0259(5) 0.6273(3) 0.3238(3) 0.080(2) Uani 1 1 d . . .
H18S H -0.0746 0.6090 0.2907 0.120 Uiso 1 1 calc R . .
H18T H -0.0372 0.6233 0.3568 0.120 Uiso 1 1 calc R . .
H18U H 0.0146 0.6085 0.3138 0.120 Uiso 1 1 calc R . .
C189 C 0.1268(3) 0.8483(2) 0.3000(2) 0.0447(13) Uani 1 1 d . . .
H18V H 0.0838 0.8643 0.3107 0.054 Uiso 1 1 calc R . .
H18W H 0.1703 0.8608 0.3361 0.054 Uiso 1 1 calc R . .
C190 C 0.1579(4) 0.8738(2) 0.2636(3) 0.0649(18) Uani 1 1 d . . .
H19A H 0.2043 0.8610 0.2560 0.078 Uiso 1 1 calc R . .
H19B H 0.1161 0.8587 0.2260 0.078 Uiso 1 1 calc R . .
C191 C 0.1817(4) 0.9381(2) 0.2913(3) 0.0552(15) Uani 1 1 d . . .
H19C H 0.2248 0.9535 0.3282 0.066 Uiso 1 1 calc R . .
H19D H 0.1358 0.9512 0.2999 0.066 Uiso 1 1 calc R . .
C192 C 0.2104(4) 0.9622(3) 0.2526(3) 0.0724(19) Uani 1 1 d . . .
H19E H 0.2511 0.9452 0.2398 0.109 Uiso 1 1 calc R . .
H19F H 0.2331 1.0044 0.2743 0.109 Uiso 1 1 calc R . .
H19G H 0.1654 0.9525 0.2189 0.109 Uiso 1 1 calc R . .
C193 C 0.0316(3) 0.7608(2) 0.2132(2) 0.0489(14) Uani 1 1 d . . .
H19H H 0.0565 0.7711 0.1872 0.059 Uiso 1 1 calc R . .
H19I H 0.0122 0.7180 0.1958 0.059 Uiso 1 1 calc R . .
C194 C -0.0388(4) 0.7836(3) 0.2155(3) 0.0621(17) Uani 1 1 d . . .
H19J H -0.0248 0.8196 0.2518 0.075 Uiso 1 1 calc R . .
H19K H -0.0836 0.7547 0.2146 0.075 Uiso 1 1 calc R . .
C195 C -0.0632(6) 0.7959(4) 0.1637(4) 0.119(3) Uiso 1 1 d . . .
H19L H -0.0194 0.8268 0.1663 0.143 Uiso 1 1 calc R . .
H19M H -0.0727 0.7606 0.1277 0.143 Uiso 1 1 calc R . .
C196 C -0.1371(6) 0.8145(4) 0.1618(4) 0.125(3) Uiso 1 1 d . . .
H19N H -0.1818 0.7824 0.1548 0.187 Uiso 1 1 calc R . .
H19O H -0.1487 0.8257 0.1305 0.187 Uiso 1 1 calc R . .
H19P H -0.1291 0.8476 0.1986 0.187 Uiso 1 1 calc R . .
C201 C 0.7690(3) 0.1517(2) 0.5319(2) 0.0439(13) Uani 1 1 d . . .
C202 C 0.7965(3) 0.1853(3) 0.5039(3) 0.0568(15) Uani 1 1 d . . .
H20C H 0.8331 0.2230 0.5332 0.085 Uiso 1 1 calc R . .
H20D H 0.7509 0.1908 0.4814 0.085 Uiso 1 1 calc R . .
H20E H 0.8242 0.1647 0.4782 0.085 Uiso 1 1 calc R . .
C203 C 0.2301(4) 0.1122(3) 0.9666(2) 0.0511(14) Uani 1 1 d . . .
C204 C 0.2752(4) 0.1728(3) 0.9899(3) 0.0697(18) Uani 1 1 d . . .
H20F H 0.3261 0.1809 1.0182 0.105 Uiso 1 1 calc R . .
H20G H 0.2448 0.1974 1.0087 0.105 Uiso 1 1 calc R . .
H20H H 0.2851 0.1810 0.9585 0.105 Uiso 1 1 calc R . .
C205 C 0.5600(4) 0.2197(3) 0.4859(3) 0.0558(15) Uani 1 1 d . . .
C206 C 0.5009(4) 0.2365(3) 0.5136(3) 0.0645(17) Uani 1 1 d . . .
H20I H 0.5102 0.2318 0.5491 0.097 Uiso 1 1 calc R . .
H20J H 0.4475 0.2120 0.4874 0.097 Uiso 1 1 calc R . .
H20K H 0.5051 0.2771 0.5232 0.097 Uiso 1 1 calc R . .
C207 C 0.6921(4) 0.3611(3) 0.2889(3) 0.0572(15) Uani 1 1 d . . .
C208 C 0.6974(5) 0.3227(3) 0.2338(3) 0.108(3) Uani 1 1 d . . .
H20L H 0.7292 0.2979 0.2395 0.163 Uiso 1 1 calc R . .
H20M H 0.7226 0.3457 0.2171 0.163 Uiso 1 1 calc R . .
H20N H 0.6438 0.2986 0.2076 0.163 Uiso 1 1 calc R . .
C209 C 0.6122(6) 0.1125(4) 0.7796(3) 0.076(2) Uani 1 1 d . . .
C210 C 0.5404(6) 0.0731(3) 0.7757(3) 0.100(3) Uani 1 1 d . . .
H21C H 0.5119 0.0952 0.7995 0.150 Uiso 1 1 calc R . .
H21D H 0.5548 0.0456 0.7895 0.150 Uiso 1 1 calc R . .
H21E H 0.5061 0.0518 0.7354 0.150 Uiso 1 1 calc R . .
C211 C 0.2315(7) 0.3214(5) 0.7343(5) 0.055(3) Uiso 0.50 1 d P . .
C212 C 0.2373(6) 0.2745(4) 0.7478(4) 0.113(3) Uiso 1 1 d . . .
H21F H 0.2935 0.2774 0.7620 0.170 Uiso 1 1 calc R . .
H21G H 0.2102 0.2377 0.7130 0.170 Uiso 1 1 calc R . .
H21H H 0.2122 0.2763 0.7776 0.170 Uiso 1 1 calc R . .
C213 C 0.5329(8) 0.5583(6) -0.2006(6) 0.069(4) Uiso 0.50 1 d P B 1
C214 C 0.4489(6) 0.5371(5) -0.2413(5) 0.046(3) Uiso 0.50 1 d P B 1
C215 C 0.1441(19) 0.2741(15) 1.0105(14) 0.101(9) Uiso 0.30 1 d P D 1
C216 C 0.1361(19) 0.2256(14) 0.9863(14) 0.061(8) Uiso 0.20 1 d P D 1
C217 C 0.2646(9) 0.5582(7) -0.1658(7) 0.079(4) Uiso 0.50 1 d P F 1
C218 C 0.2544(11) 0.5423(8) -0.1141(8) 0.047(4) Uiso 0.30 1 d P H 2
C219 C 0.2083(6) 0.5218(4) -0.1627(4) 0.039(2) Uiso 0.50 1 d P H 2
C69 C 0.5954(4) 0.6178(4) 0.0555(4) 0.120(6) Uiso 0.550(5) 1 d PG A 1
C65 C 0.5358(3) 0.5812(4) 0.0620(4) 0.064(4) Uiso 0.550(5) 1 d PGD A 1
C66 C 0.5554(4) 0.5501(3) 0.0920(4) 0.059(3) Uiso 0.550(5) 1 d PGD A 1
C72 C 0.6348(4) 0.5556(3) 0.1156(4) 0.072(3) Uiso 0.550(5) 1 d PG A 1
C71 C 0.6944(3) 0.5921(3) 0.1092(3) 0.084(5) Uiso 0.550(5) 1 d PG A 1
C70 C 0.6748(4) 0.6232(3) 0.0791(3) 0.078(4) Uiso 0.550(5) 1 d PG A 1
C73 C 0.7344(5) 0.6598(4) 0.0726(5) 0.150 Uiso 0.550(5) 1 d PG A 1
C74 C 0.8138(4) 0.6652(4) 0.0962(5) 0.126(7) Uiso 0.550(5) 1 d PG A 1
C75 C 0.8335(3) 0.6341(4) 0.1263(4) 0.090(4) Uiso 0.550(5) 1 d PG A 1
C76 C 0.7738(3) 0.5976(4) 0.1327(4) 0.079(4) Uiso 0.550(5) 1 d PG A 1
O52 O 0.2995(4) 0.5690(3) -0.0027(3) 0.063(2) Uiso 0.550(5) 1 d P A 1
C62 C 0.3114(6) 0.5371(4) 0.0202(4) 0.042(2) Uiso 0.550(5) 1 d P A 1
C63 C 0.3943(8) 0.5383(5) 0.0424(5) 0.052(3) Uiso 0.550(5) 1 d PD A 1
C64 C 0.4527(6) 0.5765(5) 0.0393(5) 0.072(4) Uiso 0.550(5) 1 d PD A 1
C67 C 0.4949(7) 0.5058(5) 0.0917(6) 0.070(3) Uiso 0.550(5) 1 d PD A 1
C68 C 0.4157(8) 0.5022(6) 0.0660(6) 0.068(4) Uiso 0.550(5) 1 d PD A 1
C69' C 0.5440(6) 0.5925(6) 0.0553(6) 0.125(9) Uiso 0.450(5) 1 d PG A 2
C65' C 0.5038(6) 0.5538(6) 0.0712(6) 0.099(6) Uiso 0.450(5) 1 d PGD A 2
C66' C 0.5460(7) 0.5298(6) 0.1014(6) 0.090(6) Uiso 0.450(5) 1 d PGD A 2
C72' C 0.6284(7) 0.5446(6) 0.1156(6) 0.150 Uiso 0.450(5) 1 d PG A 2
C71' C 0.6687(6) 0.5833(4) 0.0997(4) 0.099(7) Uiso 0.450(5) 1 d PG A 2
C70' C 0.6264(6) 0.6073(4) 0.0696(4) 0.141(9) Uiso 0.450(5) 1 d PG A 2
C73' C 0.6666(8) 0.6460(6) 0.0537(7) 0.159(10) Uiso 0.450(5) 1 d PG A 2
C74' C 0.7491(8) 0.6608(6) 0.0679(7) 0.119(7) Uiso 0.450(5) 1 d PG A 2
C75' C 0.7913(6) 0.6368(6) 0.0980(7) 0.120(7) Uiso 0.450(5) 1 d PG A 2
C76' C 0.7511(6) 0.5981(6) 0.1140(6) 0.150 Uiso 0.450(5) 1 d PG A 2
O52' O 0.2706(7) 0.4749(5) 0.0993(5) 0.087(4) Uiso 0.450(5) 1 d P A 2
C62' C 0.2952(9) 0.4933(6) 0.0670(6) 0.063(4) Uiso 0.450(5) 1 d P A 2
C63' C 0.3826(12) 0.4996(7) 0.0716(7) 0.084(6) Uiso 0.450(5) 1 d PD A 2
C64' C 0.4176(9) 0.5402(6) 0.0565(7) 0.067(5) Uiso 0.450(5) 1 d PD A 2
C67' C 0.5063(11) 0.4813(8) 0.1085(9) 0.100(6) Uiso 0.450(5) 1 d PD A 2
C68' C 0.4226(11) 0.4719(9) 0.0985(9) 0.112(7) Uiso 0.450(5) 1 d PD A 2
C313 C 0.3976(11) 0.5642(8) -0.2119(8) 0.104(6) Uiso 0.50 1 d P C 2
C316 C 0.4568(17) 0.2576(12) -0.0349(13) 0.092(8) Uiso 0.30 1 d P M 2
C336 C 0.4383(17) 0.2599(12) 0.6436(12) 0.084(7) Uiso 0.30 1 d P N 2
C335 C 0.361(2) 0.2478(15) 0.6284(17) 0.103(11) Uiso 0.30 1 d P N 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O8 Mo1 O7 105.61(15) . .
O8 Mo1 O5 101.02(14) . .
O7 Mo1 O5 101.10(13) . .
O8 Mo1 O9 103.33(14) . .
O7 Mo1 O9 96.42(13) . .
O5 Mo1 O9 144.78(12) . .
O8 Mo1 O6 94.91(13) . .
O7 Mo1 O6 158.01(13) . .
O5 Mo1 O6 82.26(11) . .
O9 Mo1 O6 70.69(10) . .
O8 Mo1 O4 164.54(13) . .
O7 Mo1 O4 88.93(12) . .
O5 Mo1 O4 70.39(11) . .
O9 Mo1 O4 79.72(11) . .
O6 Mo1 O4 71.58(9) . .
O3 Mo2 O2 106.22(15) . .
O3 Mo2 O1 97.98(13) . .
O2 Mo2 O1 101.97(13) . .
O3 Mo2 O5 100.93(13) . .
O2 Mo2 O5 98.88(13) . .
O1 Mo2 O5 146.57(11) . .
O3 Mo2 O12 157.64(13) . .
O2 Mo2 O12 95.63(13) . .
O1 Mo2 O12 72.38(10) . .
O5 Mo2 O12 79.85(10) . .
O3 Mo2 O4 89.98(12) . .
O2 Mo2 O4 162.84(13) . .
O1 Mo2 O4 80.82(11) . .
O5 Mo2 O4 71.91(10) . .
O12 Mo2 O4 68.85(9) . .
O11 Mo3 O10 105.72(15) . .
O11 Mo3 O9 103.09(14) . 2_657
O10 Mo3 O9 97.50(13) . 2_657
O11 Mo3 O1 100.27(13) . .
O10 Mo3 O1 101.82(14) . .
O9 Mo3 O1 144.21(12) 2_657 .
O11 Mo3 O6 94.46(13) . 2_657
O10 Mo3 O6 158.60(13) . 2_657
O9 Mo3 O6 70.49(10) 2_657 2_657
O1 Mo3 O6 81.05(11) . 2_657
O11 Mo3 O12 164.47(13) . .
O10 Mo3 O12 88.46(13) . .
O9 Mo3 O12 80.79(10) 2_657 .
O1 Mo3 O12 70.01(10) . .
O6 Mo3 O12 72.45(9) 2_657 .
O20 Mo4 O22 105.44(15) . .
O20 Mo4 O18 99.70(13) . .
O22 Mo4 O18 101.38(14) . .
O20 Mo4 O21 103.04(13) . .
O22 Mo4 O21 97.01(14) . .
O18 Mo4 O21 145.64(12) . .
O20 Mo4 O19 94.91(13) . .
O22 Mo4 O19 158.41(13) . .
O18 Mo4 O19 81.83(11) . .
O21 Mo4 O19 70.92(11) . .
O20 Mo4 O23 164.42(13) . .
O22 Mo4 O23 88.91(12) . .
O18 Mo4 O23 70.95(10) . .
O21 Mo4 O23 80.72(11) . .
O19 Mo4 O23 71.81(9) . .
O13 Mo5 O14 105.68(15) . .
O13 Mo5 O15 100.15(14) . .
O14 Mo5 O15 101.91(14) . .
O13 Mo5 O21 103.77(14) . .
O14 Mo5 O21 97.09(14) . .
O15 Mo5 O21 143.99(12) . .
O13 Mo5 O19 94.30(12) . .
O14 Mo5 O19 158.86(13) . .
O15 Mo5 O19 80.84(11) . .
O21 Mo5 O19 70.95(11) . .
O13 Mo5 O16 163.34(12) . .
O14 Mo5 O16 89.54(12) . .
O15 Mo5 O16 69.46(10) . .
O21 Mo5 O16 80.49(11) . .
O19 Mo5 O16 71.63(9) . .
O17 Mo6 O24 106.30(18) . .
O17 Mo6 O15 101.43(14) . .
O24 Mo6 O15 99.05(14) . .
O17 Mo6 O18 98.92(14) . 2_666
O24 Mo6 O18 100.74(14) . 2_666
O15 Mo6 O18 146.23(12) . 2_666
O17 Mo6 O16 94.79(15) . .
O24 Mo6 O16 158.61(14) . .
O15 Mo6 O16 72.74(11) . .
O18 Mo6 O16 78.97(11) 2_666 .
O17 Mo6 O23 162.56(15) . 2_666
O24 Mo6 O23 90.08(14) . 2_666
O15 Mo6 O23 81.33(10) . 2_666
O18 Mo6 O23 71.57(10) 2_666 2_666
O16 Mo6 O23 69.38(9) . 2_666
O33 Mo7 O32 106.16(16) . .
O33 Mo7 O35 101.70(14) . .
O32 Mo7 O35 98.30(13) . .
O33 Mo7 O30 99.42(14) . .
O32 Mo7 O30 101.15(13) . .
O35 Mo7 O30 145.90(12) . .
O33 Mo7 O34 94.82(13) . 2_556
O32 Mo7 O34 158.45(13) . 2_556
O35 Mo7 O34 72.11(11) . 2_556
O30 Mo7 O34 79.74(11) . 2_556
O33 Mo7 O31 162.48(13) . .
O32 Mo7 O31 90.67(13) . .
O35 Mo7 O31 80.15(11) . .
O30 Mo7 O31 71.93(11) . .
O34 Mo7 O31 68.96(9) 2_556 .
O29 Mo8 O28 105.57(15) . .
O29 Mo8 O30 100.19(14) . .
O28 Mo8 O30 101.40(14) . .
O29 Mo8 O27 103.65(14) . .
O28 Mo8 O27 96.22(14) . .
O30 Mo8 O27 145.19(12) . .
O29 Mo8 O36 95.42(13) . .
O28 Mo8 O36 157.74(13) . .
O30 Mo8 O36 81.66(11) . .
O27 Mo8 O36 71.23(11) . .
O29 Mo8 O31 164.55(13) . .
O28 Mo8 O31 88.55(12) . .
O30 Mo8 O31 70.30(11) . .
O27 Mo8 O31 80.49(11) . .
O36 Mo8 O31 71.57(9) . .
O26 Mo9 O25 105.57(16) . .
O26 Mo9 O27 103.22(14) . .
O25 Mo9 O27 98.19(14) . .
O26 Mo9 O35 98.90(14) . 2_556
O25 Mo9 O35 101.83(14) . 2_556
O27 Mo9 O35 144.81(12) . 2_556
O26 Mo9 O36 93.07(13) . .
O25 Mo9 O36 160.16(13) . .
O27 Mo9 O36 70.41(11) . .
O35 Mo9 O36 81.48(11) 2_556 .
O26 Mo9 O34 162.74(13) . .
O25 Mo9 O34 90.22(13) . .
O27 Mo9 O34 80.85(11) . .
O35 Mo9 O34 70.50(11) 2_556 .
O36 Mo9 O34 72.28(10) . .
O43 Mo10 O42 105.41(16) . .
O43 Mo10 O39 101.39(15) . .
O42 Mo10 O39 99.76(15) . .
O43 Mo10 O45 97.64(15) . .
O42 Mo10 O45 103.14(14) . .
O39 Mo10 O45 145.00(12) . .
O43 Mo10 O41 158.52(14) . .
O42 Mo10 O41 95.07(14) . .
O39 Mo10 O41 81.03(12) . .
O45 Mo10 O41 70.95(12) . .
O43 Mo10 O40 88.92(13) . .
O42 Mo10 O40 164.18(14) . .
O39 Mo10 O40 70.27(12) . .
O45 Mo10 O40 81.07(11) . .
O41 Mo10 O40 71.65(10) . .
O47 Mo11 O46 105.66(18) . .
O47 Mo11 O48 99.73(15) . .
O46 Mo11 O48 101.82(15) . .
O47 Mo11 O45 103.11(14) . .
O46 Mo11 O45 96.54(15) . .
O48 Mo11 O45 145.48(12) . .
O47 Mo11 O41 93.66(15) . .
O46 Mo11 O41 159.11(15) . .
O48 Mo11 O41 82.22(12) . .
O45 Mo11 O41 70.88(11) . .
O47 Mo11 O44 163.08(15) . 2_565
O46 Mo11 O44 89.95(14) . 2_565
O48 Mo11 O44 70.08(12) . 2_565
O45 Mo11 O44 81.05(11) . 2_565
O41 Mo11 O44 71.98(10) . 2_565
O37 Mo12 O38 105.60(18) . .
O37 Mo12 O39 99.04(16) . .
O38 Mo12 O39 101.86(15) . .
O37 Mo12 O48 102.10(16) . 2_565
O38 Mo12 O48 97.96(16) . 2_565
O39 Mo12 O48 145.80(13) . 2_565
O37 Mo12 O44 94.41(15) . .
O38 Mo12 O44 159.19(15) . .
O39 Mo12 O44 80.09(12) . .
O48 Mo12 O44 71.79(12) 2_565 .
O37 Mo12 O40 161.67(16) . .
O38 Mo12 O40 91.91(15) . .
O39 Mo12 O40 71.52(12) . .
O48 Mo12 O40 80.29(12) 2_565 .
O44 Mo12 O40 68.85(10) . .
O4 Mn1 O4 179.997(1) . 2_657
O4 Mn1 O12 93.03(11) . 2_657
O4 Mn1 O12 86.98(11) 2_657 2_657
O4 Mn1 O12 86.98(11) . .
O4 Mn1 O12 93.02(11) 2_657 .
O12 Mn1 O12 179.996(2) 2_657 .
O4 Mn1 O6 92.93(11) . 2_657
O4 Mn1 O6 87.07(11) 2_657 2_657
O12 Mn1 O6 92.19(11) 2_657 2_657
O12 Mn1 O6 87.81(11) . 2_657
O4 Mn1 O6 87.07(11) . .
O4 Mn1 O6 92.93(11) 2_657 .
O12 Mn1 O6 87.81(11) 2_657 .
O12 Mn1 O6 92.19(11) . .
O6 Mn1 O6 180.00(14) 2_657 .
O23 Mn2 O23 179.996(1) . 2_666
O23 Mn2 O16 88.04(12) . 2_666
O23 Mn2 O16 91.96(12) 2_666 2_666
O23 Mn2 O16 91.96(12) . .
O23 Mn2 O16 88.04(12) 2_666 .
O16 Mn2 O16 179.998(2) 2_666 .
O23 Mn2 O19 92.75(11) . 2_666
O23 Mn2 O19 87.25(11) 2_666 2_666
O16 Mn2 O19 87.63(11) 2_666 2_666
O16 Mn2 O19 92.38(11) . 2_666
O23 Mn2 O19 87.25(11) . .
O23 Mn2 O19 92.75(11) 2_666 .
O16 Mn2 O19 92.37(11) 2_666 .
O16 Mn2 O19 87.63(11) . .
O19 Mn2 O19 180.00(4) 2_666 .
O31 Mn3 O31 179.999(1) 2_556 .
O31 Mn3 O34 92.27(11) 2_556 2_556
O31 Mn3 O34 87.73(11) . 2_556
O31 Mn3 O34 87.73(11) 2_556 .
O31 Mn3 O34 92.27(11) . .
O34 Mn3 O34 180.0 2_556 .
O31 Mn3 O36 92.86(11) 2_556 .
O31 Mn3 O36 87.14(11) . .
O34 Mn3 O36 92.26(11) 2_556 .
O34 Mn3 O36 87.74(11) . .
O31 Mn3 O36 87.14(11) 2_556 2_556
O31 Mn3 O36 92.86(11) . 2_556
O34 Mn3 O36 87.73(11) 2_556 2_556
O34 Mn3 O36 92.26(11) . 2_556
O36 Mn3 O36 179.997(1) . 2_556
O40 Mn4 O40 180.0 . 2_565
O40 Mn4 O44 87.69(12) . .
O40 Mn4 O44 92.30(12) 2_565 .
O40 Mn4 O44 92.31(12) . 2_565
O40 Mn4 O44 87.69(12) 2_565 2_565
O44 Mn4 O44 179.997(1) . 2_565
O40 Mn4 O41 87.23(12) . .
O40 Mn4 O41 92.77(12) 2_565 .
O44 Mn4 O41 92.99(12) . .
O44 Mn4 O41 87.01(12) 2_565 .
O40 Mn4 O41 92.77(12) . 2_565
O40 Mn4 O41 87.23(12) 2_565 2_565
O44 Mn4 O41 87.01(12) . 2_565
O44 Mn4 O41 92.99(12) 2_565 2_565
O41 Mn4 O41 180.0 . 2_565
Mo3 O1 Mo2 122.18(14) . .
C1 O4 Mn1 117.0(2) . .
C1 O4 Mo2 120.0(2) . .
Mn1 O4 Mo2 102.52(11) . .
C1 O4 Mo1 120.9(2) . .
Mn1 O4 Mo1 101.98(11) . .
Mo2 O4 Mo1 89.60(9) . .
Mo1 O5 Mo2 122.02(14) . .
C3 O6 Mn1 113.5(2) 2_657 .
C3 O6 Mo1 124.4(2) 2_657 .
Mn1 O6 Mo1 99.35(10) . .
C3 O6 Mo3 122.4(2) 2_657 2_657
Mn1 O6 Mo3 99.29(11) . 2_657
Mo1 O6 Mo3 92.75(10) . 2_657
Mo3 O9 Mo1 121.59(14) 2_657 .
C2 O12 Mn1 117.3(2) 2_657 .
C2 O12 Mo2 118.9(2) 2_657 .
Mn1 O12 Mo2 101.63(11) . .
C2 O12 Mo3 123.5(2) 2_657 .
Mn1 O12 Mo3 100.45(11) . .
Mo2 O12 Mo3 89.77(9) . .
Mo5 O15 Mo6 123.35(15) . .
C23 O16 Mn2 117.3(2) . .
C23 O16 Mo6 119.1(2) . .
Mn2 O16 Mo6 101.17(11) . .
C23 O16 Mo5 124.6(2) . .
Mn2 O16 Mo5 99.91(11) . .
Mo6 O16 Mo5 89.13(9) . .
Mo4 O18 Mo6 121.59(15) . 2_666
C21 O19 Mn2 113.7(2) 2_666 .
C21 O19 Mo5 121.2(2) 2_666 .
Mn2 O19 Mo5 100.83(11) . .
C21 O19 Mo4 124.7(2) 2_666 .
Mn2 O19 Mo4 98.89(11) . .
Mo5 O19 Mo4 92.71(10) . .
Mo4 O21 Mo5 121.15(15) . .
C20 O23 Mn2 118.1(2) . .
C20 O23 Mo6 121.3(2) . 2_666
Mn2 O23 Mo6 101.37(11) . 2_666
C20 O23 Mo4 119.4(2) . .
Mn2 O23 Mo4 101.98(11) . .
Mo6 O23 Mo4 89.43(9) 2_666 .
Mo9 O27 Mo8 121.35(15) . .
Mo8 O30 Mo7 122.33(15) . .
C42 O31 Mn3 117.3(2) . .
C42 O31 Mo7 119.4(2) . .
Mn3 O31 Mo7 102.28(12) . .
C42 O31 Mo8 122.2(2) . .
Mn3 O31 Mo8 101.24(11) . .
Mo7 O31 Mo8 89.25(9) . .
C39 O34 Mn3 117.7(2) . .
C39 O34 Mo7 120.3(2) . 2_556
Mn3 O34 Mo7 101.02(11) . 2_556
C39 O34 Mo9 122.2(2) . .
Mn3 O34 Mo9 100.84(11) . .
Mo7 O34 Mo9 89.39(9) 2_556 .
Mo9 O35 Mo7 122.19(15) 2_556 .
C40 O36 Mn3 113.8(2) 2_556 .
C40 O36 Mo8 123.3(2) 2_556 .
Mn3 O36 Mo8 100.04(11) . .
C40 O36 Mo9 122.7(2) 2_556 .
Mn3 O36 Mo9 99.12(11) . .
Mo8 O36 Mo9 92.90(10) . .
Mo10 O39 Mo12 122.60(17) . .
C59 O40 Mn4 117.5(3) 2_565 .
C59 O40 Mo12 119.6(3) 2_565 .
Mn4 O40 Mo12 101.58(13) . .
C59 O40 Mo10 122.1(3) 2_565 .
Mn4 O40 Mo10 101.58(12) . .
Mo12 O40 Mo10 89.19(10) . .
C58 O41 Mn4 113.7(3) . .
C58 O41 Mo10 122.9(3) . .
Mn4 O41 Mo10 99.51(12) . .
C58 O41 Mo11 123.1(3) . .
Mn4 O41 Mo11 99.72(12) . .
Mo10 O41 Mo11 92.93(11) . .
C61 O44 Mn4 117.0(3) . .
C61 O44 Mo12 119.6(3) . .
Mn4 O44 Mo12 101.87(13) . .
C61 O44 Mo11 122.2(3) . 2_565
Mn4 O44 Mo11 101.27(12) . 2_565
Mo12 O44 Mo11 89.94(10) . 2_565
Mo10 O45 Mo11 121.37(16) . .
Mo11 O48 Mo12 122.61(17) . 2_565
C5 N1 C4 126.7(4) . .
C5 N1 H1 116.6 . .
C4 N1 H1 116.6 . .
C24 N2 C22 124.5(4) . .
C24 N2 H2 117.7 . .
C22 N2 H2 117.7 . .
C43 N3 C41 127.1(4) . .
C43 N3 H3 116.5 . .
C41 N3 H3 116.5 . .
C62 N4 C60 128.3(6) . .
C113 N5 C105 106.9(4) . .
C113 N5 C101 110.6(4) . .
C105 N5 C101 110.7(4) . .
C113 N5 C109 110.9(4) . .
C105 N5 C109 110.6(4) . .
C101 N5 C109 107.2(3) . .
C125 N6 C121 110.4(4) . .
C125 N6 C117 107.5(4) . .
C121 N6 C117 110.8(4) . .
C125 N6 C129 111.4(4) . .
C121 N6 C129 106.3(3) . .
C117 N6 C129 110.5(4) . .
C137 N7 C145 110.9(5) . .
C137 N7 C141 106.8(4) . .
C145 N7 C141 110.8(4) . .
C137 N7 C133 110.6(4) . .
C145 N7 C133 106.9(4) . .
C141 N7 C133 111.0(5) . .
C161 N8 C153 107.1(3) . .
C161 N8 C157 110.8(4) . .
C153 N8 C157 111.0(4) . .
C161 N8 C149 110.6(4) . .
C153 N8 C149 111.3(4) . .
C157 N8 C149 106.1(3) . .
C193 N10 C189 110.9(4) . .
C193 N10 C185 111.4(4) . .
C189 N10 C185 106.5(4) . .
C193 N10 C181 106.2(4) . .
C189 N10 C181 111.0(4) . .
C185 N10 C181 111.0(4) . .
C165 N9 C177 111.5(4) . .
C165 N9 C173 107.0(4) . .
C177 N9 C173 110.2(4) . .
C165 N9 C169 111.0(4) . .
C177 N9 C169 106.9(4) . .
C173 N9 C169 110.2(4) . .
O4 C1 C4 114.8(3) . .
O4 C1 H1A 108.6 . .
C4 C1 H1A 108.6 . .
O4 C1 H1B 108.6 . .
C4 C1 H1B 108.6 . .
H1A C1 H1B 107.5 . .
O12 C2 C4 112.9(3) 2_657 .
O12 C2 H2A 109.0 2_657 .
C4 C2 H2A 109.0 . .
O12 C2 H2B 109.0 2_657 .
C4 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
O6 C3 C4 113.7(3) 2_657 .
O6 C3 H3A 108.8 2_657 .
C4 C3 H3A 108.8 . .
O6 C3 H3B 108.8 2_657 .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
N1 C4 C3 108.5(3) . .
N1 C4 C1 102.1(3) . .
C3 C4 C1 112.2(3) . .
N1 C4 C2 108.8(3) . .
C3 C4 C2 112.7(3) . .
C1 C4 C2 111.9(3) . .
O49 C5 N1 123.0(4) . .
O49 C5 C6 120.9(4) . .
N1 C5 C6 116.1(4) . .
C7 C6 C11 119.6(4) . .
C7 C6 C5 123.8(4) . .
C11 C6 C5 116.5(4) . .
C6 C7 C8 121.4(4) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C12 C8 C9 120.1(4) . .
C12 C8 C7 121.5(4) . .
C9 C8 C7 118.4(4) . .
C15 C9 C10 122.5(4) . .
C15 C9 C8 118.6(4) . .
C10 C9 C8 118.8(4) . .
C11 C10 C9 121.0(4) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C6 120.8(5) . .
C10 C11 H11 119.6 . .
C6 C11 H11 119.6 . .
C8 C12 C13 121.5(5) . .
C8 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C16 122.8(5) . .
C12 C13 C14 118.8(5) . .
C16 C13 C14 118.4(4) . .
C15 C14 C19 122.2(5) . .
C15 C14 C13 119.1(4) . .
C19 C14 C13 118.6(5) . .
C9 C15 C14 121.8(4) . .
C9 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C17 C16 C13 121.3(5) . .
C17 C16 H16 119.4 . .
C13 C16 H16 119.4 . .
C16 C17 C18 120.3(5) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 120.4(5) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C14 120.9(5) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
O23 C20 C22 113.1(3) . .
O23 C20 H20A 109.0 . .
C22 C20 H20A 109.0 . .
O23 C20 H20B 109.0 . .
C22 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
O19 C21 C22 113.9(3) 2_666 .
O19 C21 H21A 108.8 2_666 .
C22 C21 H21A 108.8 . .
O19 C21 H21B 108.8 2_666 .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
N2 C22 C20 107.4(3) . .
N2 C22 C21 107.2(3) . .
C20 C22 C21 114.7(4) . .
N2 C22 C23 104.2(3) . .
C20 C22 C23 110.2(3) . .
C21 C22 C23 112.5(4) . .
O16 C23 C22 112.9(3) . .
O16 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
O16 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
O50 C24 N2 122.9(4) . .
O50 C24 C25 119.7(4) . .
N2 C24 C25 117.5(4) . .
C26 C25 C30 119.6(4) . .
C26 C25 C24 124.2(4) . .
C30 C25 C24 116.1(4) . .
C25 C26 C27 121.0(4) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C31 C27 C26 121.7(4) . .
C31 C27 C28 119.4(4) . .
C26 C27 C28 118.8(4) . .
C34 C28 C29 122.3(4) . .
C34 C28 C27 119.2(4) . .
C29 C28 C27 118.4(4) . .
C30 C29 C28 121.1(4) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C25 121.0(4) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C27 C31 C32 121.8(5) . .
C27 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C35 122.3(5) . .
C31 C32 C33 118.6(5) . .
C35 C32 C33 119.1(4) . .
C34 C33 C32 119.8(4) . .
C34 C33 C38 122.2(4) . .
C32 C33 C38 118.0(5) . .
C33 C34 C28 121.1(4) . .
C33 C34 H34 119.4 . .
C28 C34 H34 119.4 . .
C36 C35 C32 120.8(5) . .
C36 C35 H35 119.6 . .
C32 C35 H35 119.6 . .
C35 C36 C37 120.3(5) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C38 C37 C36 120.3(5) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C33 121.5(5) . .
C37 C38 H38 119.3 . .
C33 C38 H38 119.3 . .
O34 C39 C41 112.7(4) . .
O34 C39 H39A 109.1 . .
C41 C39 H39A 109.1 . .
O34 C39 H39B 109.1 . .
C41 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
O36 C40 C41 113.9(3) 2_556 .
O36 C40 H40A 108.8 2_556 .
C41 C40 H40A 108.8 . .
O36 C40 H40B 108.8 2_556 .
C41 C40 H40B 108.8 . .
H40A C40 H40B 107.7 . .
N3 C41 C39 110.4(4) . .
N3 C41 C42 102.6(3) . .
C39 C41 C42 110.8(4) . .
N3 C41 C40 106.5(3) . .
C39 C41 C40 113.9(4) . .
C42 C41 C40 112.0(4) . .
O31 C42 C41 114.8(3) . .
O31 C42 H42A 108.6 . .
C41 C42 H42A 108.6 . .
O31 C42 H42B 108.6 . .
C41 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
O51 C43 N3 124.4(4) . .
O51 C43 C44 120.6(4) . .
N3 C43 C44 115.0(4) . .
C49 C44 C45 119.3(4) . .
C49 C44 C43 123.0(4) . .
C45 C44 C43 117.6(4) . .
C46 C45 C44 121.2(5) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C47 121.2(5) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C50 C47 C46 122.6(5) . .
C50 C47 C48 119.5(5) . .
C46 C47 C48 117.9(4) . .
C53 C48 C49 122.1(4) . .
C53 C48 C47 118.9(4) . .
C49 C48 C47 118.9(4) . .
C44 C49 C48 121.5(4) . .
C44 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
C51 C50 C47 121.8(5) . .
C51 C50 H50 119.1 . .
C47 C50 H50 119.1 . .
C50 C51 C54 122.8(5) . .
C50 C51 C52 119.1(4) . .
C54 C51 C52 118.1(5) . .
C53 C52 C57 122.8(5) . .
C53 C52 C51 118.8(5) . .
C57 C52 C51 118.3(5) . .
C48 C53 C52 121.9(5) . .
C48 C53 H53 119.1 . .
C52 C53 H53 119.1 . .
C55 C54 C51 121.6(6) . .
C55 C54 H54 119.2 . .
C51 C54 H54 119.2 . .
C54 C55 C56 120.0(5) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C57 C56 C55 121.1(6) . .
C57 C56 H56 119.5 . .
C55 C56 H56 119.5 . .
C56 C57 C52 120.9(6) . .
C56 C57 H57 119.5 . .
C52 C57 H57 119.5 . .
O41 C58 C60 113.8(4) . .
O41 C58 H58A 108.8 . .
C60 C58 H58A 108.8 . .
O41 C58 H58B 108.8 . .
C60 C58 H58B 108.8 . .
H58A C58 H58B 107.7 . .
O40 C59 C60 113.4(4) 2_565 .
O40 C59 H59A 108.9 2_565 .
C60 C59 H59A 108.9 . .
O40 C59 H59B 108.9 2_565 .
C60 C59 H59B 108.9 . .
H59A C59 H59B 107.7 . .
N4 C60 C59 107.1(4) . .
N4 C60 C61 105.5(4) . .
C59 C60 C61 110.9(4) . .
N4 C60 C58 106.4(4) . .
C59 C60 C58 112.7(4) . .
C61 C60 C58 113.7(4) . .
O44 C61 C60 113.5(4) . .
O44 C61 H61A 108.9 . .
C60 C61 H61A 108.9 . .
O44 C61 H61B 108.9 . .
C60 C61 H61B 108.9 . .
H61A C61 H61B 107.7 . .
N5 C101 C102 115.0(4) . .
N5 C101 H10A 108.5 . .
C102 C101 H10A 108.5 . .
N5 C101 H10B 108.5 . .
C102 C101 H10B 108.5 . .
H10A C101 H10B 107.5 . .
C101 C102 C103 111.1(5) . .
C101 C102 H10C 109.4 . .
C103 C102 H10C 109.4 . .
C101 C102 H10D 109.4 . .
C103 C102 H10D 109.4 . .
H10C C102 H10D 108.0 . .
C104 C103 C102 114.2(5) . .
C104 C103 H10E 108.7 . .
C102 C103 H10E 108.7 . .
C104 C103 H10F 108.7 . .
C102 C103 H10F 108.7 . .
H10E C103 H10F 107.6 . .
C103 C104 H10G 109.5 . .
C103 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C103 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
C106 C105 N5 115.3(4) . .
C106 C105 H10J 108.4 . .
N5 C105 H10J 108.4 . .
C106 C105 H10K 108.4 . .
N5 C105 H10K 108.4 . .
H10J C105 H10K 107.5 . .
C105 C106 C107 111.2(4) . .
C105 C106 H10L 109.4 . .
C107 C106 H10L 109.4 . .
C105 C106 H10M 109.4 . .
C107 C106 H10M 109.4 . .
H10L C106 H10M 108.0 . .
C106 C107 C108 111.6(5) . .
C106 C107 H10N 109.3 . .
C108 C107 H10N 109.3 . .
C106 C107 H10O 109.3 . .
C108 C107 H10O 109.3 . .
H10N C107 H10O 108.0 . .
C107 C108 H10P 109.5 . .
C107 C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
C107 C108 H10R 109.5 . .
H10P C108 H10R 109.5 . .
H10Q C108 H10R 109.5 . .
C110 C109 N5 115.1(4) . .
C110 C109 H10S 108.5 . .
N5 C109 H10S 108.5 . .
C110 C109 H10T 108.5 . .
N5 C109 H10T 108.5 . .
H10S C109 H10T 107.5 . .
C111 C110 C109 112.8(4) . .
C111 C110 H11A 109.0 . .
C109 C110 H11A 109.0 . .
C111 C110 H11B 109.0 . .
C109 C110 H11B 109.0 . .
H11A C110 H11B 107.8 . .
C112 C111 C110 112.6(5) . .
C112 C111 H11C 109.1 . .
C110 C111 H11C 109.1 . .
C112 C111 H11D 109.1 . .
C110 C111 H11D 109.1 . .
H11C C111 H11D 107.8 . .
C111 C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C114 C113 N5 115.4(4) . .
C114 C113 H11H 108.4 . .
N5 C113 H11H 108.4 . .
C114 C113 H11I 108.4 . .
N5 C113 H11I 108.4 . .
H11H C113 H11I 107.5 . .
C113 C114 C115 111.5(5) . .
C113 C114 H11J 109.3 . .
C115 C114 H11J 109.3 . .
C113 C114 H11K 109.3 . .
C115 C114 H11K 109.3 . .
H11J C114 H11K 108.0 . .
C116 C115 C114 115.4(7) . .
C116 C115 H11L 108.4 . .
C114 C115 H11L 108.4 . .
C116 C115 H11M 108.4 . .
C114 C115 H11M 108.4 . .
H11L C115 H11M 107.5 . .
C118 C117 N6 115.6(4) . .
C118 C117 H11Q 108.4 . .
N6 C117 H11Q 108.4 . .
C118 C117 H11R 108.4 . .
N6 C117 H11R 108.4 . .
H11Q C117 H11R 107.4 . .
C117 C118 C119 114.0(5) . .
C117 C118 H11S 108.7 . .
C119 C118 H11S 108.7 . .
C117 C118 H11T 108.7 . .
C119 C118 H11T 108.7 . .
H11S C118 H11T 107.6 . .
C120 C119 C118 106.4(7) . .
C120 C119 H11U 110.5 . .
C118 C119 H11U 110.5 . .
C120 C119 H11V 110.5 . .
C118 C119 H11V 110.5 . .
H11U C119 H11V 108.6 . .
C119 C120 H12A 109.5 . .
C119 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C119 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C122 C121 N6 115.2(4) . .
C122 C121 H12D 108.5 . .
N6 C121 H12D 108.5 . .
C122 C121 H12E 108.5 . .
N6 C121 H12E 108.5 . .
H12D C121 H12E 107.5 . .
C121 C122 C123 110.9(5) . .
C121 C122 H12F 109.5 . .
C123 C122 H12F 109.5 . .
C121 C122 H12G 109.5 . .
C123 C122 H12G 109.5 . .
H12F C122 H12G 108.0 . .
C124 C123 C122 111.9(5) . .
C124 C123 H12H 109.2 . .
C122 C123 H12H 109.2 . .
C124 C123 H12I 109.2 . .
C122 C123 H12I 109.2 . .
H12H C123 H12I 107.9 . .
C123 C124 H12J 109.5 . .
C123 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C123 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C126 C125 N6 115.3(4) . .
C126 C125 H12M 108.4 . .
N6 C125 H12M 108.4 . .
C126 C125 H12N 108.4 . .
N6 C125 H12N 108.4 . .
H12M C125 H12N 107.5 . .
C127 C126 C125 112.3(5) . .
C127 C126 H12O 109.1 . .
C125 C126 H12O 109.1 . .
C127 C126 H12P 109.1 . .
C125 C126 H12P 109.1 . .
H12O C126 H12P 107.9 . .
C128 C127 C126 116.7(6) . .
C128 C127 H12Q 108.1 . .
C126 C127 H12Q 108.1 . .
C128 C127 H12R 108.1 . .
C126 C127 H12R 108.1 . .
H12Q C127 H12R 107.3 . .
C127 C128 H12S 109.5 . .
C127 C128 H12T 109.5 . .
H12S C128 H12T 109.5 . .
C127 C128 H12U 109.5 . .
H12S C128 H12U 109.5 . .
H12T C128 H12U 109.5 . .
C130 C129 N6 114.6(4) . .
C130 C129 H12V 108.6 . .
N6 C129 H12V 108.6 . .
C130 C129 H12W 108.6 . .
N6 C129 H12W 108.6 . .
H12V C129 H12W 107.6 . .
C131 C130 C129 111.8(5) . .
C131 C130 H13A 109.3 . .
C129 C130 H13A 109.3 . .
C131 C130 H13B 109.3 . .
C129 C130 H13B 109.3 . .
H13A C130 H13B 107.9 . .
C132 C131 C130 111.7(6) . .
C132 C131 H13C 109.3 . .
C130 C131 H13C 109.3 . .
C132 C131 H13D 109.3 . .
C130 C131 H13D 109.3 . .
H13C C131 H13D 107.9 . .
C131 C132 H13E 109.5 . .
C131 C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
C131 C132 H13G 109.5 . .
H13E C132 H13G 109.5 . .
H13F C132 H13G 109.5 . .
C134 C133 N7 116.6(5) . .
C134 C133 H13H 108.1 . .
N7 C133 H13H 108.1 . .
C134 C133 H13I 108.1 . .
N7 C133 H13I 108.1 . .
H13H C133 H13I 107.3 . .
C135 C134 C133 119.1(9) . .
C135 C134 H13J 107.5 . .
C133 C134 H13J 107.5 . .
C135 C134 H13K 107.5 . .
C133 C134 H13K 107.5 . .
H13J C134 H13K 107.0 . .
C136 C135 C134 121.7(15) . .
C136 C135 H13L 106.9 . .
C134 C135 H13L 106.9 . .
C136 C135 H13M 106.9 . .
C134 C135 H13M 106.9 . .
H13L C135 H13M 106.7 . .
C138 C137 N7 115.4(5) . .
C138 C137 H13Q 108.4 . .
N7 C137 H13Q 108.4 . .
C138 C137 H13R 108.4 . .
N7 C137 H13R 108.4 . .
H13Q C137 H13R 107.5 . .
C137 C138 C139 109.0(6) . .
C137 C138 H13S 109.9 . .
C139 C138 H13S 109.9 . .
C137 C138 H13T 109.9 . .
C139 C138 H13T 109.9 . .
H13S C138 H13T 108.3 . .
C140 C139 C138 111.7(7) . .
C140 C139 H13U 109.3 . .
C138 C139 H13U 109.3 . .
C140 C139 H13V 109.3 . .
C138 C139 H13V 109.3 . .
H13U C139 H13V 107.9 . .
C139 C140 H14A 109.5 . .
C139 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
C139 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C142 C141 N7 115.2(5) . .
C142 C141 H14D 108.5 . .
N7 C141 H14D 108.5 . .
C142 C141 H14E 108.5 . .
N7 C141 H14E 108.5 . .
H14D C141 H14E 107.5 . .
C141 C142 C143 111.6(5) . .
C141 C142 H14F 109.3 . .
C143 C142 H14F 109.3 . .
C141 C142 H14G 109.3 . .
C143 C142 H14G 109.3 . .
H14F C142 H14G 108.0 . .
C142 C143 C144 112.0(6) . .
C142 C143 H14H 109.2 . .
C144 C143 H14H 109.2 . .
C142 C143 H14I 109.2 . .
C144 C143 H14I 109.2 . .
H14H C143 H14I 107.9 . .
C143 C144 H14J 109.5 . .
C143 C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
C143 C144 H14L 109.5 . .
H14J C144 H14L 109.5 . .
H14K C144 H14L 109.5 . .
C146 C145 N7 115.4(5) . .
C146 C145 H14M 108.4 . .
N7 C145 H14M 108.4 . .
C146 C145 H14N 108.4 . .
N7 C145 H14N 108.4 . .
H14M C145 H14N 107.5 . .
C145 C146 C147 107.9(6) . .
C145 C146 H14O 110.1 . .
C147 C146 H14O 110.1 . .
C145 C146 H14P 110.1 . .
C147 C146 H14P 110.1 . .
H14O C146 H14P 108.4 . .
C148 C147 C146 110.4(8) . .
C148 C147 H14Q 109.6 . .
C146 C147 H14Q 109.6 . .
C148 C147 H14R 109.6 . .
C146 C147 H14R 109.6 . .
H14Q C147 H14R 108.1 . .
C147 C148 H14S 109.5 . .
C147 C148 H14T 109.5 . .
H14S C148 H14T 109.5 . .
C147 C148 H14U 109.5 . .
H14S C148 H14U 109.5 . .
H14T C148 H14U 109.5 . .
C150 C149 N8 114.9(4) . .
C150 C149 H14V 108.5 . .
N8 C149 H14V 108.5 . .
C150 C149 H14W 108.5 . .
N8 C149 H14W 108.5 . .
H14V C149 H14W 107.5 . .
C151 C150 C149 109.7(4) . .
C151 C150 H15A 109.7 . .
C149 C150 H15A 109.7 . .
C151 C150 H15B 109.7 . .
C149 C150 H15B 109.7 . .
H15A C150 H15B 108.2 . .
C150 C151 C152 112.3(5) . .
C150 C151 H15C 109.1 . .
C152 C151 H15C 109.1 . .
C150 C151 H15D 109.1 . .
C152 C151 H15D 109.1 . .
H15C C151 H15D 107.9 . .
C151 C152 H15E 109.5 . .
C151 C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
C151 C152 H15G 109.5 . .
H15E C152 H15G 109.5 . .
H15F C152 H15G 109.5 . .
N8 C153 C154 113.5(5) . .
N8 C153 H15H 108.9 . .
C154 C153 H15H 108.9 . .
N8 C153 H15I 108.9 . .
C154 C153 H15I 108.9 . .
H15H C153 H15I 107.7 . .
C155 C154 C153 113.9(6) . .
C155 C154 H15J 108.8 . .
C153 C154 H15J 108.8 . .
C155 C154 H15K 108.8 . .
C153 C154 H15K 108.8 . .
H15J C154 H15K 107.7 . .
C154 C155 C156 109.3(8) . .
C154 C155 H15L 109.8 . .
C156 C155 H15L 109.8 . .
C154 C155 H15M 109.8 . .
C156 C155 H15M 109.8 . .
H15L C155 H15M 108.3 . .
C155 C156 H15N 109.5 . .
C155 C156 H15O 109.5 . .
H15N C156 H15O 109.5 . .
C155 C156 H15P 109.5 . .
H15N C156 H15P 109.5 . .
H15O C156 H15P 109.5 . .
C158 C157 N8 116.2(4) . .
C158 C157 H15Q 108.2 . .
N8 C157 H15Q 108.2 . .
C158 C157 H15R 108.2 . .
N8 C157 H15R 108.2 . .
H15Q C157 H15R 107.4 . .
C157 C158 C159 109.9(4) . .
C157 C158 H15S 109.7 . .
C159 C158 H15S 109.7 . .
C157 C158 H15T 109.7 . .
C159 C158 H15T 109.7 . .
H15S C158 H15T 108.2 . .
C160 C159 C158 113.2(4) . .
C160 C159 H15U 108.9 . .
C158 C159 H15U 108.9 . .
C160 C159 H15V 108.9 . .
C158 C159 H15V 108.9 . .
H15U C159 H15V 107.8 . .
C159 C160 H16A 109.5 . .
C159 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C159 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
N8 C161 C162 116.2(4) . .
N8 C161 H16D 108.2 . .
C162 C161 H16D 108.2 . .
N8 C161 H16E 108.2 . .
C162 C161 H16E 108.2 . .
H16D C161 H16E 107.4 . .
C163 C162 C161 110.3(4) . .
C163 C162 H16F 109.6 . .
C161 C162 H16F 109.6 . .
C163 C162 H16G 109.6 . .
C161 C162 H16G 109.6 . .
H16F C162 H16G 108.1 . .
C162 C163 C164 113.7(5) . .
C162 C163 H16H 108.8 . .
C164 C163 H16H 108.8 . .
C162 C163 H16I 108.8 . .
C164 C163 H16I 108.8 . .
H16H C163 H16I 107.7 . .
C163 C164 H16J 109.5 . .
C163 C164 H16K 109.5 . .
H16J C164 H16K 109.5 . .
C163 C164 H16L 109.5 . .
H16J C164 H16L 109.5 . .
H16K C164 H16L 109.5 . .
N9 C165 C166 115.3(4) . .
N9 C165 H16M 108.4 . .
C166 C165 H16M 108.4 . .
N9 C165 H16N 108.4 . .
C166 C165 H16N 108.4 . .
H16M C165 H16N 107.5 . .
C167 C166 C165 113.3(6) . .
C167 C166 H16O 108.9 . .
C165 C166 H16O 108.9 . .
C167 C166 H16P 108.9 . .
C165 C166 H16P 108.9 . .
H16O C166 H16P 107.7 . .
C168 C167 C166 115.1(8) . .
C168 C167 H16Q 108.5 . .
C166 C167 H16Q 108.5 . .
C168 C167 H16R 108.5 . .
C166 C167 H16R 108.5 . .
H16Q C167 H16R 107.5 . .
C167 C168 H16S 109.5 . .
C167 C168 H16T 109.5 . .
H16S C168 H16T 109.5 . .
C167 C168 H16U 109.5 . .
H16S C168 H16U 109.5 . .
H16T C168 H16U 109.5 . .
C170 C169 N9 115.0(5) . .
C170 C169 H16V 108.5 . .
N9 C169 H16V 108.5 . .
C170 C169 H16W 108.5 . .
N9 C169 H16W 108.5 . .
H16V C169 H16W 107.5 . .
C171 C170 C169 115.6(6) . .
C171 C170 H17A 108.4 . .
C169 C170 H17A 108.4 . .
C171 C170 H17B 108.4 . .
C169 C170 H17B 108.4 . .
H17A C170 H17B 107.4 . .
C170 C171 C172 117.6(7) . .
C170 C171 H17C 107.9 . .
C172 C171 H17C 107.9 . .
C170 C171 H17D 107.9 . .
C172 C171 H17D 107.9 . .
H17C C171 H17D 107.2 . .
C171 C172 H17E 109.5 . .
C171 C172 H17F 109.5 . .
H17E C172 H17F 109.5 . .
C171 C172 H17G 109.5 . .
H17E C172 H17G 109.5 . .
H17F C172 H17G 109.5 . .
C174 C173 N9 116.6(4) . .
C174 C173 H17H 108.1 . .
N9 C173 H17H 108.1 . .
C174 C173 H17I 108.1 . .
N9 C173 H17I 108.1 . .
H17H C173 H17I 107.3 . .
C173 C174 C175 110.9(4) . .
C173 C174 H17J 109.5 . .
C175 C174 H17J 109.5 . .
C173 C174 H17K 109.5 . .
C175 C174 H17K 109.5 . .
H17J C174 H17K 108.1 . .
C176 C175 C174 114.4(5) . .
C176 C175 H17L 108.6 . .
C174 C175 H17L 108.6 . .
C176 C175 H17M 108.6 . .
C174 C175 H17M 108.6 . .
H17L C175 H17M 107.6 . .
C175 C176 H17N 109.5 . .
C175 C176 H17O 109.5 . .
H17N C176 H17O 109.5 . .
C175 C176 H17P 109.5 . .
H17N C176 H17P 109.5 . .
H17O C176 H17P 109.5 . .
N9 C177 C178 114.4(4) . .
N9 C177 H17Q 108.7 . .
C178 C177 H17Q 108.7 . .
N9 C177 H17R 108.7 . .
C178 C177 H17R 108.7 . .
H17Q C177 H17R 107.6 . .
C177 C178 C179 112.2(6) . .
C177 C178 H17S 109.2 . .
C179 C178 H17S 109.2 . .
C177 C178 H17T 109.2 . .
C179 C178 H17T 109.2 . .
H17S C178 H17T 107.9 . .
C180 C179 C178 114.1(7) . .
C180 C179 H17U 108.7 . .
C178 C179 H17U 108.7 . .
C180 C179 H17V 108.7 . .
C178 C179 H17V 108.7 . .
H17U C179 H17V 107.6 . .
C179 C180 H18A 109.5 . .
C179 C180 H18B 109.5 . .
H18A C180 H18B 109.5 . .
C179 C180 H18C 109.5 . .
H18A C180 H18C 109.5 . .
H18B C180 H18C 109.5 . .
C182 C181 N10 116.4(4) . .
C182 C181 H18D 108.2 . .
N10 C181 H18D 108.2 . .
C182 C181 H18E 108.2 . .
N10 C181 H18E 108.2 . .
H18D C181 H18E 107.3 . .
C181 C182 C183 110.5(5) . .
C181 C182 H18F 109.6 . .
C183 C182 H18F 109.6 . .
C181 C182 H18G 109.6 . .
C183 C182 H18G 109.6 . .
H18F C182 H18G 108.1 . .
C182 C183 C184 112.9(5) . .
C182 C183 H18H 109.0 . .
C184 C183 H18H 109.0 . .
C182 C183 H18I 109.0 . .
C184 C183 H18I 109.0 . .
H18H C183 H18I 107.8 . .
C183 C184 H18J 109.5 . .
C183 C184 H18K 109.5 . .
H18J C184 H18K 109.5 . .
C183 C184 H18L 109.5 . .
H18J C184 H18L 109.5 . .
H18K C184 H18L 109.5 . .
C186 C185 N10 115.9(4) . .
C186 C185 H18M 108.3 . .
N10 C185 H18M 108.3 . .
C186 C185 H18N 108.3 . .
N10 C185 H18N 108.3 . .
H18M C185 H18N 107.4 . .
C187 C186 C185 110.5(4) . .
C187 C186 H18O 109.6 . .
C185 C186 H18O 109.6 . .
C187 C186 H18P 109.6 . .
C185 C186 H18P 109.6 . .
H18O C186 H18P 108.1 . .
C186 C187 C188 113.5(5) . .
C186 C187 H18Q 108.9 . .
C188 C187 H18Q 108.9 . .
C186 C187 H18R 108.9 . .
C188 C187 H18R 108.9 . .
H18Q C187 H18R 107.7 . .
C187 C188 H18S 109.5 . .
C187 C188 H18T 109.5 . .
H18S C188 H18T 109.5 . .
C187 C188 H18U 109.5 . .
H18S C188 H18U 109.5 . .
H18T C188 H18U 109.5 . .
C190 C189 N10 114.5(4) . .
C190 C189 H18V 108.6 . .
N10 C189 H18V 108.6 . .
C190 C189 H18W 108.6 . .
N10 C189 H18W 108.6 . .
H18V C189 H18W 107.6 . .
C191 C190 C189 113.3(5) . .
C191 C190 H19A 108.9 . .
C189 C190 H19A 108.9 . .
C191 C190 H19B 108.9 . .
C189 C190 H19B 108.9 . .
H19A C190 H19B 107.7 . .
C190 C191 C192 111.8(5) . .
C190 C191 H19C 109.3 . .
C192 C191 H19C 109.3 . .
C190 C191 H19D 109.3 . .
C192 C191 H19D 109.3 . .
H19C C191 H19D 107.9 . .
C191 C192 H19E 109.5 . .
C191 C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
C191 C192 H19G 109.5 . .
H19E C192 H19G 109.5 . .
H19F C192 H19G 109.5 . .
C194 C193 N10 115.6(4) . .
C194 C193 H19H 108.4 . .
N10 C193 H19H 108.4 . .
C194 C193 H19I 108.4 . .
N10 C193 H19I 108.4 . .
H19H C193 H19I 107.4 . .
C193 C194 C195 109.0(6) . .
C193 C194 H19J 109.9 . .
C195 C194 H19J 109.9 . .
C193 C194 H19K 109.9 . .
C195 C194 H19K 109.9 . .
H19J C194 H19K 108.3 . .
C196 C195 C194 110.9(8) . .
C196 C195 H19L 109.5 . .
C194 C195 H19L 109.5 . .
C196 C195 H19M 109.5 . .
C194 C195 H19M 109.5 . .
H19L C195 H19M 108.0 . .
C195 C196 H19N 109.5 . .
C195 C196 H19O 109.5 . .
H19N C196 H19O 109.5 . .
C195 C196 H19P 109.5 . .
H19N C196 H19P 109.5 . .
H19O C196 H19P 109.5 . .
N11 C201 C202 178.3(6) . .
C201 C202 H20C 109.5 . .
C201 C202 H20D 109.5 . .
H20C C202 H20D 109.5 . .
C201 C202 H20E 109.5 . .
H20C C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
N12 C203 C204 178.8(7) . .
C203 C204 H20F 109.5 . .
C203 C204 H20G 109.5 . .
H20F C204 H20G 109.5 . .
C203 C204 H20H 109.5 . .
H20F C204 H20H 109.5 . .
H20G C204 H20H 109.5 . .
N13 C205 C206 178.7(7) . .
C205 C206 H20I 109.5 . .
C205 C206 H20J 109.5 . .
H20I C206 H20J 109.5 . .
C205 C206 H20K 109.5 . .
H20I C206 H20K 109.5 . .
H20J C206 H20K 109.5 . .
N14 C207 C208 177.9(8) . .
C207 C208 H20L 109.5 . .
C207 C208 H20M 109.5 . .
H20L C208 H20M 109.5 . .
C207 C208 H20N 109.5 . .
H20L C208 H20N 109.5 . .
H20M C208 H20N 109.5 . .
N15 C209 C210 178.1(9) . .
C209 C210 H21C 109.5 . .
C209 C210 H21D 109.5 . .
H21C C210 H21D 109.5 . .
C209 C210 H21E 109.5 . .
H21C C210 H21E 109.5 . .
H21D C210 H21E 109.5 . .
N16 C211 C212 170.5(15) . .
C211 C212 H21F 109.5 . .
C211 C212 H21G 109.5 . .
H21F C212 H21G 109.5 . .
C211 C212 H21H 109.5 . .
H21F C212 H21H 109.5 . .
H21G C212 H21H 109.5 . .
N17 C213 C214 177.0(16) . .
N18 C215 C216 156(4) . .
N20' C218 C219 176(2) . .
C65 C69 C70 120.0 . .
C66 C65 C69 120.0 . .
C66 C65 C64 119.2(7) . .
C69 C65 C64 120.7(7) . .
C65 C66 C72 120.0 . .
C65 C66 C67 120.6(7) . .
C72 C66 C67 118.8(7) . .
C71 C72 C66 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 C76 120.0 . .
C72 C71 C76 120.0 . .
C71 C70 C73 120.0 . .
C71 C70 C69 120.0 . .
C73 C70 C69 120.0 . .
C74 C73 C70 120.0 . .
C73 C74 C75 120.0 . .
C76 C75 C74 120.0 . .
C75 C76 C71 120.0 . .
O52 C62 N4 122.7(9) . .
O52 C62 C63 117.8(9) . .
N4 C62 C63 119.4(8) . .
C64 C63 C68 118.3(13) . .
C64 C63 C62 117.9(10) . .
C68 C63 C62 123.8(11) . .
C63 C64 C65 120.8(11) . .
C68 C67 C66 115.6(11) . .
C63 C68 C67 124.5(13) . .
C65' C69' C70' 120.0 . .
C69' C65' C66' 120.0 . .
C69' C65' C64' 118.4(10) . .
C66' C65' C64' 121.6(10) . .
C65' C66' C72' 120.0 . .
C65' C66' C67' 121.4(11) . .
C72' C66' C67' 117.5(11) . .
C66' C72' C71' 120.0 . .
C70' C71' C72' 120.0 . .
C70' C71' C76' 120.0 . .
C72' C71' C76' 120.0 . .
C73' C70' C71' 120.0 . .
C73' C70' C69' 120.0 . .
C71' C70' C69' 120.0 . .
C74' C73' C70' 120.0 . .
C75' C74' C73' 120.0 . .
C76' C75' C74' 120.0 . .
C75' C76' C71' 120.0 . .
O52' C62' C63' 115.5(14) . .
C64' C63' C68' 125.5(19) . .
C64' C63' C62' 114.8(15) . .
C68' C63' C62' 118.9(16) . .
C63' C64' C65' 114.3(16) . .
C68' C67' C66' 114.6(16) . .
C63' C68' C67' 120.4(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O8 1.694(3) .
Mo1 O7 1.705(3) .
Mo1 O5 1.910(3) .
Mo1 O9 1.924(3) .
Mo1 O6 2.306(3) .
Mo1 O4 2.423(3) .
Mo2 O3 1.701(3) .
Mo2 O2 1.703(3) .
Mo2 O1 1.930(3) .
Mo2 O5 1.931(3) .
Mo2 O12 2.329(3) .
Mo2 O4 2.345(3) .
Mo3 O11 1.698(3) .
Mo3 O10 1.703(3) .
Mo3 O9 1.914(3) 2_657
Mo3 O1 1.915(3) .
Mo3 O6 2.322(3) 2_657
Mo3 O12 2.440(3) .
Mo4 O20 1.698(3) .
Mo4 O22 1.701(3) .
Mo4 O18 1.916(3) .
Mo4 O21 1.922(3) .
Mo4 O19 2.315(3) .
Mo4 O23 2.402(3) .
Mo5 O13 1.699(3) .
Mo5 O14 1.701(3) .
Mo5 O15 1.914(3) .
Mo5 O21 1.923(3) .
Mo5 O19 2.312(3) .
Mo5 O16 2.478(3) .
Mo6 O17 1.695(3) .
Mo6 O24 1.695(3) .
Mo6 O15 1.923(3) .
Mo6 O18 1.929(3) 2_666
Mo6 O16 2.333(3) .
Mo6 O23 2.367(3) 2_666
Mo7 O33 1.696(3) .
Mo7 O32 1.701(3) .
Mo7 O35 1.923(3) .
Mo7 O30 1.928(3) .
Mo7 O34 2.354(3) 2_556
Mo7 O31 2.357(3) .
Mo8 O29 1.698(3) .
Mo8 O28 1.705(3) .
Mo8 O30 1.915(3) .
Mo8 O27 1.930(3) .
Mo8 O36 2.290(3) .
Mo8 O31 2.435(3) .
Mo9 O26 1.699(3) .
Mo9 O25 1.699(3) .
Mo9 O27 1.916(3) .
Mo9 O35 1.918(3) 2_556
Mo9 O36 2.336(3) .
Mo9 O34 2.426(3) .
Mo10 O43 1.700(3) .
Mo10 O42 1.701(3) .
Mo10 O39 1.918(3) .
Mo10 O45 1.922(3) .
Mo10 O41 2.312(3) .
Mo10 O40 2.424(3) .
Mo11 O47 1.694(3) .
Mo11 O46 1.702(4) .
Mo11 O48 1.913(3) .
Mo11 O45 1.923(3) .
Mo11 O41 2.314(3) .
Mo11 O44 2.421(3) 2_565
Mo12 O37 1.696(4) .
Mo12 O38 1.698(4) .
Mo12 O39 1.919(3) .
Mo12 O48 1.923(3) 2_565
Mo12 O44 2.341(3) .
Mo12 O40 2.370(3) .
Mn1 O4 1.896(3) .
Mn1 O4 1.896(3) 2_657
Mn1 O12 1.942(3) 2_657
Mn1 O12 1.942(3) .
Mn1 O6 2.114(3) 2_657
Mn1 O6 2.114(3) .
Mn2 O23 1.902(3) .
Mn2 O23 1.902(3) 2_666
Mn2 O16 1.948(3) 2_666
Mn2 O16 1.948(3) .
Mn2 O19 2.103(3) 2_666
Mn2 O19 2.103(3) .
Mn3 O31 1.902(3) 2_556
Mn3 O31 1.902(3) .
Mn3 O34 1.946(3) 2_556
Mn3 O34 1.946(3) .
Mn3 O36 2.105(3) .
Mn3 O36 2.105(3) 2_556
Mn4 O40 1.910(3) .
Mn4 O40 1.910(3) 2_565
Mn4 O44 1.934(3) .
Mn4 O44 1.934(3) 2_565
Mn4 O41 2.105(3) .
Mn4 O41 2.105(3) 2_565
O4 C1 1.429(5) .
O6 C3 1.438(5) 2_657
O6 Mo3 2.322(3) 2_657
O9 Mo3 1.914(3) 2_657
O12 C2 1.441(5) 2_657
O16 C23 1.436(5) .
O18 Mo6 1.928(3) 2_666
O19 C21 1.435(5) 2_666
O23 C20 1.437(5) .
O23 Mo6 2.367(3) 2_666
O31 C42 1.423(5) .
O34 C39 1.443(5) .
O34 Mo7 2.354(3) 2_556
O35 Mo9 1.918(3) 2_556
O36 C40 1.433(5) 2_556
O40 C59 1.438(5) 2_565
O41 C58 1.427(5) .
O44 C61 1.436(6) .
O44 Mo11 2.421(3) 2_565
O48 Mo12 1.923(3) 2_565
O49 C5 1.230(5) .
O50 C24 1.228(5) .
O51 C43 1.220(5) .
N1 C5 1.341(5) .
N1 C4 1.474(5) .
N1 H1 0.8800 .
N2 C24 1.358(5) .
N2 C22 1.485(5) .
N2 H2 0.8800 .
N3 C43 1.354(6) .
N3 C41 1.471(5) .
N3 H3 0.8800 .
N4 C62 1.354(10) .
N4 C60 1.483(6) .
N5 C113 1.516(6) .
N5 C105 1.519(6) .
N5 C101 1.519(6) .
N5 C109 1.527(6) .
N6 C125 1.514(7) .
N6 C121 1.516(6) .
N6 C117 1.525(6) .
N6 C129 1.526(6) .
N7 C137 1.505(7) .
N7 C145 1.506(7) .
N7 C141 1.521(7) .
N7 C133 1.523(7) .
N8 C161 1.509(6) .
N8 C153 1.512(6) .
N8 C157 1.522(6) .
N8 C149 1.526(6) .
N10 C193 1.517(6) .
N10 C189 1.519(6) .
N10 C185 1.521(6) .
N10 C181 1.522(6) .
N9 C165 1.505(6) .
N9 C177 1.513(6) .
N9 C173 1.518(7) .
N9 C169 1.527(6) .
N11 C201 1.147(7) .
N12 C203 1.140(8) .
N13 C205 1.116(8) .
N14 C207 1.167(7) .
N15 C209 1.115(10) .
N16 C211 1.089(15) .
N17 C213 1.198(17) .
N17' C313 1.30(2) .
N18 C215 1.01(3) .
N19 C217 1.13(2) .
N20' C218 1.20(2) .
C1 C4 1.538(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O12 1.441(5) 2_657
C2 C4 1.540(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O6 1.437(5) 2_657
C3 C4 1.537(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C5 C6 1.494(6) .
C6 C7 1.353(6) .
C6 C11 1.429(6) .
C7 C8 1.440(6) .
C7 H7 0.9500 .
C8 C12 1.386(6) .
C8 C9 1.425(6) .
C9 C15 1.397(6) .
C9 C10 1.420(7) .
C10 C11 1.363(6) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.399(6) .
C12 H12 0.9500 .
C13 C16 1.418(7) .
C13 C14 1.432(7) .
C14 C15 1.399(7) .
C14 C19 1.424(6) .
C15 H15 0.9500 .
C16 C17 1.355(7) .
C16 H16 0.9500 .
C17 C18 1.421(8) .
C17 H17 0.9500 .
C18 C19 1.353(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C22 1.532(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O19 1.435(5) 2_666
C21 C22 1.537(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.547(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.505(6) .
C25 C26 1.358(6) .
C25 C30 1.426(6) .
C26 C27 1.429(6) .
C26 H26 0.9500 .
C27 C31 1.387(7) .
C27 C28 1.431(6) .
C28 C34 1.400(6) .
C28 C29 1.416(7) .
C29 C30 1.353(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.409(6) .
C31 H31 0.9500 .
C32 C35 1.418(7) .
C32 C33 1.426(7) .
C33 C34 1.400(7) .
C33 C38 1.431(6) .
C34 H34 0.9500 .
C35 C36 1.368(7) .
C35 H35 0.9500 .
C36 C37 1.415(8) .
C36 H36 0.9500 .
C37 C38 1.353(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C41 1.537(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 O36 1.433(5) 2_556
C40 C41 1.542(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.537(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.507(6) .
C44 C49 1.357(6) .
C44 C45 1.420(7) .
C45 C46 1.351(7) .
C45 H45 0.9500 .
C46 C47 1.425(7) .
C46 H46 0.9500 .
C47 C50 1.393(7) .
C47 C48 1.429(6) .
C48 C53 1.391(7) .
C48 C49 1.423(6) .
C49 H49 0.9500 .
C50 C51 1.391(7) .
C50 H50 0.9500 .
C51 C54 1.418(7) .
C51 C52 1.436(7) .
C52 C53 1.402(7) .
C52 C57 1.420(7) .
C53 H53 0.9500 .
C54 C55 1.356(8) .
C54 H54 0.9500 .
C55 C56 1.402(8) .
C55 H55 0.9500 .
C56 C57 1.354(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C60 1.546(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 O40 1.438(5) 2_565
C59 C60 1.533(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.536(7) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C101 C102 1.519(7) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.529(7) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.500(8) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 C106 1.513(8) .
C105 H10J 0.9900 .
C105 H10K 0.9900 .
C106 C107 1.516(7) .
C106 H10L 0.9900 .
C106 H10M 0.9900 .
C107 C108 1.517(8) .
C107 H10N 0.9900 .
C107 H10O 0.9900 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C108 H10R 0.9800 .
C109 C110 1.513(7) .
C109 H10S 0.9900 .
C109 H10T 0.9900 .
C110 C111 1.508(7) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.497(8) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C113 C114 1.511(7) .
C113 H11H 0.9900 .
C113 H11I 0.9900 .
C114 C115 1.530(8) .
C114 H11J 0.9900 .
C114 H11K 0.9900 .
C115 C116 1.475(12) .
C115 H11L 0.9900 .
C115 H11M 0.9900 .
C116 H11N 0.9800 .
C116 H11O 0.9800 .
C116 H11P 0.9800 .
C117 C118 1.516(8) .
C117 H11Q 0.9900 .
C117 H11R 0.9900 .
C118 C119 1.546(9) .
C118 H11S 0.9900 .
C118 H11T 0.9900 .
C119 C120 1.514(11) .
C119 H11U 0.9900 .
C119 H11V 0.9900 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 C122 1.507(7) .
C121 H12D 0.9900 .
C121 H12E 0.9900 .
C122 C123 1.508(8) .
C122 H12F 0.9900 .
C122 H12G 0.9900 .
C123 C124 1.502(8) .
C123 H12H 0.9900 .
C123 H12I 0.9900 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C125 C126 1.514(7) .
C125 H12M 0.9900 .
C125 H12N 0.9900 .
C126 C127 1.500(9) .
C126 H12O 0.9900 .
C126 H12P 0.9900 .
C127 C128 1.464(9) .
C127 H12Q 0.9900 .
C127 H12R 0.9900 .
C128 H12S 0.9800 .
C128 H12T 0.9800 .
C128 H12U 0.9800 .
C129 C130 1.526(7) .
C129 H12V 0.9900 .
C129 H12W 0.9900 .
C130 C131 1.517(8) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C132 1.514(10) .
C131 H13C 0.9900 .
C131 H13D 0.9900 .
C132 H13E 0.9800 .
C132 H13F 0.9800 .
C132 H13G 0.9800 .
C133 C134 1.505(9) .
C133 H13H 0.9900 .
C133 H13I 0.9900 .
C134 C135 1.478(16) .
C134 H13J 0.9900 .
C134 H13K 0.9900 .
C135 C136 1.30(2) .
C135 H13L 0.9900 .
C135 H13M 0.9900 .
C136 H13N 0.9800 .
C136 H13O 0.9800 .
C136 H13P 0.9800 .
C137 C138 1.497(9) .
C137 H13Q 0.9900 .
C137 H13R 0.9900 .
C138 C139 1.519(9) .
C138 H13S 0.9900 .
C138 H13T 0.9900 .
C139 C140 1.439(10) .
C139 H13U 0.9900 .
C139 H13V 0.9900 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 C142 1.485(9) .
C141 H14D 0.9900 .
C141 H14E 0.9900 .
C142 C143 1.505(8) .
C142 H14F 0.9900 .
C142 H14G 0.9900 .
C143 C144 1.537(11) .
C143 H14H 0.9900 .
C143 H14I 0.9900 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C144 H14L 0.9800 .
C145 C146 1.490(9) .
C145 H14M 0.9900 .
C145 H14N 0.9900 .
C146 C147 1.543(9) .
C146 H14O 0.9900 .
C146 H14P 0.9900 .
C147 C148 1.429(11) .
C147 H14Q 0.9900 .
C147 H14R 0.9900 .
C148 H14S 0.9800 .
C148 H14T 0.9800 .
C148 H14U 0.9800 .
C149 C150 1.518(7) .
C149 H14V 0.9900 .
C149 H14W 0.9900 .
C150 C151 1.510(7) .
C150 H15A 0.9900 .
C150 H15B 0.9900 .
C151 C152 1.513(8) .
C151 H15C 0.9900 .
C151 H15D 0.9900 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
C152 H15G 0.9800 .
C153 C154 1.512(7) .
C153 H15H 0.9900 .
C153 H15I 0.9900 .
C154 C155 1.428(9) .
C154 H15J 0.9900 .
C154 H15K 0.9900 .
C155 C156 1.463(10) .
C155 H15L 0.9900 .
C155 H15M 0.9900 .
C156 H15N 0.9800 .
C156 H15O 0.9800 .
C156 H15P 0.9800 .
C157 C158 1.513(7) .
C157 H15Q 0.9900 .
C157 H15R 0.9900 .
C158 C159 1.523(7) .
C158 H15S 0.9900 .
C158 H15T 0.9900 .
C159 C160 1.500(7) .
C159 H15U 0.9900 .
C159 H15V 0.9900 .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 C162 1.510(7) .
C161 H16D 0.9900 .
C161 H16E 0.9900 .
C162 C163 1.504(8) .
C162 H16F 0.9900 .
C162 H16G 0.9900 .
C163 C164 1.521(7) .
C163 H16H 0.9900 .
C163 H16I 0.9900 .
C164 H16J 0.9800 .
C164 H16K 0.9800 .
C164 H16L 0.9800 .
C165 C166 1.513(8) .
C165 H16M 0.9900 .
C165 H16N 0.9900 .
C166 C167 1.510(10) .
C166 H16O 0.9900 .
C166 H16P 0.9900 .
C167 C168 1.491(12) .
C167 H16Q 0.9900 .
C167 H16R 0.9900 .
C168 H16S 0.9800 .
C168 H16T 0.9800 .
C168 H16U 0.9800 .
C169 C170 1.523(9) .
C169 H16V 0.9900 .
C169 H16W 0.9900 .
C170 C171 1.440(9) .
C170 H17A 0.9900 .
C170 H17B 0.9900 .
C171 C172 1.453(10) .
C171 H17C 0.9900 .
C171 H17D 0.9900 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C172 H17G 0.9800 .
C173 C174 1.498(8) .
C173 H17H 0.9900 .
C173 H17I 0.9900 .
C174 C175 1.511(8) .
C174 H17J 0.9900 .
C174 H17K 0.9900 .
C175 C176 1.495(8) .
C175 H17L 0.9900 .
C175 H17M 0.9900 .
C176 H17N 0.9800 .
C176 H17O 0.9800 .
C176 H17P 0.9800 .
C177 C178 1.517(8) .
C177 H17Q 0.9900 .
C177 H17R 0.9900 .
C178 C179 1.522(8) .
C178 H17S 0.9900 .
C178 H17T 0.9900 .
C179 C180 1.446(9) .
C179 H17U 0.9900 .
C179 H17V 0.9900 .
C180 H18A 0.9800 .
C180 H18B 0.9800 .
C180 H18C 0.9800 .
C181 C182 1.508(7) .
C181 H18D 0.9900 .
C181 H18E 0.9900 .
C182 C183 1.513(8) .
C182 H18F 0.9900 .
C182 H18G 0.9900 .
C183 C184 1.521(8) .
C183 H18H 0.9900 .
C183 H18I 0.9900 .
C184 H18J 0.9800 .
C184 H18K 0.9800 .
C184 H18L 0.9800 .
C185 C186 1.518(7) .
C185 H18M 0.9900 .
C185 H18N 0.9900 .
C186 C187 1.505(8) .
C186 H18O 0.9900 .
C186 H18P 0.9900 .
C187 C188 1.513(8) .
C187 H18Q 0.9900 .
C187 H18R 0.9900 .
C188 H18S 0.9800 .
C188 H18T 0.9800 .
C188 H18U 0.9800 .
C189 C190 1.512(7) .
C189 H18V 0.9900 .
C189 H18W 0.9900 .
C190 C191 1.486(7) .
C190 H19A 0.9900 .
C190 H19B 0.9900 .
C191 C192 1.527(8) .
C191 H19C 0.9900 .
C191 H19D 0.9900 .
C192 H19E 0.9800 .
C192 H19F 0.9800 .
C192 H19G 0.9800 .
C193 C194 1.502(8) .
C193 H19H 0.9900 .
C193 H19I 0.9900 .
C194 C195 1.526(11) .
C194 H19J 0.9900 .
C194 H19K 0.9900 .
C195 C196 1.500(12) .
C195 H19L 0.9900 .
C195 H19M 0.9900 .
C196 H19N 0.9800 .
C196 H19O 0.9800 .
C196 H19P 0.9800 .
C201 C202 1.442(8) .
C202 H20C 0.9800 .
C202 H20D 0.9800 .
C202 H20E 0.9800 .
C203 C204 1.455(9) .
C204 H20F 0.9800 .
C204 H20G 0.9800 .
C204 H20H 0.9800 .
C205 C206 1.457(9) .
C206 H20I 0.9800 .
C206 H20J 0.9800 .
C206 H20K 0.9800 .
C207 C208 1.448(9) .
C208 H20L 0.9800 .
C208 H20M 0.9800 .
C208 H20N 0.9800 .
C209 C210 1.456(12) .
C210 H21C 0.9800 .
C210 H21D 0.9800 .
C210 H21E 0.9800 .
C211 C212 1.428(14) .
C212 H21F 0.9800 .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C213 C214 1.516(17) .
C215 C216 1.15(4) .
C218 C219 1.22(2) .
C69 C65 1.3900 .
C69 C70 1.3900 .
C65 C66 1.3900 .
C65 C64 1.451(11) .
C66 C72 1.3900 .
C66 C67 1.435(12) .
C72 C71 1.3900 .
C71 C70 1.3900 .
C71 C76 1.3900 .
C70 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
O52 C62 1.238(11) .
C62 C63 1.476(16) .
C63 C64 1.353(13) .
C63 C68 1.394(13) .
C67 C68 1.413(13) .
C69' C65' 1.3900 .
C69' C70' 1.3900 .
C65' C66' 1.3900 .
C65' C64' 1.456(15) .
C66' C72' 1.3900 .
C66' C67' 1.444(15) .
C72' C71' 1.3900 .
C71' C70' 1.3900 .
C71' C76' 1.3900 .
C70' C73' 1.3900 .
C73' C74' 1.3900 .
C74' C75' 1.3900 .
C75' C76' 1.3900 .
O52' C62' 1.254(17) .
C62' C63' 1.53(2) .
C63' C64' 1.374(16) .
C63' C68' 1.394(16) .
C67' C68' 1.430(16) .
C336 C335 1.30(4) .
