#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103669.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_4103669
loop_
_publ_author_name
'Jian-Rong Li'
'Andrey A. Yakovenko'
'Weigang Lu'
'Daren J. Timmons'
'Wenjuan Zhuang'
'Daqiang Yuan'
'Hong-Cai Zhou'
_publ_contact_author
; 
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on
 Quadruply Bonded Mo-Mo Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17599
_journal_page_last               17610
_journal_paper_doi               10.1021/ja1080794
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C312 H180 Mo12 N12 O55'
_chemical_formula_sum            'C312 H180 Mo12 N12 O55'
_chemical_formula_weight         6127.96
_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                91.126(5)
_cell_angle_beta                 91.473(6)
_cell_angle_gamma                105.233(6)
_cell_formula_units_Z            2
_cell_length_a                   28.410(11)
_cell_length_b                   28.674(11)
_cell_length_c                   45.274(17)
_cell_measurement_reflns_used    4282
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.4622
_cell_measurement_theta_min      2.1872
_cell_volume                     35561(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1938
_diffrn_reflns_av_sigmaI/netI    0.3948
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            261869
_diffrn_reflns_theta_full        22.22
_diffrn_reflns_theta_max         22.22
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.9502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    0.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         87865
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.683
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                21245
_reflns_number_total             87865
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_09.cif
_cod_data_source_block           3B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        35560(23)
_cod_database_code               4103669
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
Mo1A Mo -0.09310(3) 0.63211(3) 0.274973(18) 0.0507(3) Uani 1 1 d .
Mo2A Mo -0.12337(3) 0.64582(3) 0.234218(18) 0.0453(3) Uani 1 1 d .
Mo3A Mo 0.19719(3) 0.25622(3) 0.378277(18) 0.0409(3) Uani 1 1 d .
Mo4A Mo 0.23916(3) 0.21451(3) 0.358245(17) 0.0352(2) Uani 1 1 d .
Mo5A Mo -0.32510(3) 0.16890(3) 0.51579(2) 0.0540(3) Uani 1 1 d D
Mo6A Mo -0.39119(3) 0.11370(3) 0.51156(2) 0.0486(3) Uani 1 1 d D
O1A O -0.0497(2) 0.5932(2) 0.25327(12) 0.0580(8) Uani 1 1 d .
O2A O -0.0824(2) 0.6082(2) 0.21087(12) 0.0580(8) Uani 1 1 d .
O3A O 0.16870(18) 0.26931(19) 0.33729(12) 0.0478(8) Uani 1 1 d .
O4A O 0.21454(19) 0.2270(2) 0.31590(11) 0.0478(8) Uani 1 1 d .
O5A O -0.1500(2) 0.5724(2) 0.27796(12) 0.0607(9) Uani 1 1 d .
O6A O -0.1791(2) 0.5884(2) 0.23500(12) 0.0607(9) Uani 1 1 d .
O7A O -0.3393(2) 0.19913(19) 0.47550(13) 0.0520(19) Uani 1 1 d .
O8A O -0.4098(2) 0.1411(2) 0.47094(13) 0.0445(19) Uani 1 1 d .
O9A O -0.2866(2) 0.1246(2) 0.49359(13) 0.0540(19) Uani 1 1 d .
O10A O -0.3559(2) 0.06829(18) 0.48813(12) 0.0473(17) Uani 1 1 d .
O11A O 0.13787(17) 0.19326(18) 0.38278(10) 0.0334(10) Uani 1 1 d .
O12A O 0.18261(19) 0.14920(17) 0.36172(10) 0.0334(10) Uani 1 1 d .
O13A O -0.13596(19) 0.67048(18) 0.29768(12) 0.0484(17) Uani 1 1 d .
O14A O -0.16785(17) 0.68346(19) 0.25439(11) 0.0427(16) Uani 1 1 d .
O15A O -0.22541(18) 0.75340(19) 0.58001(11) 0.0415(17) Uani 1 1 d .
O16A O -0.27018(18) 0.7974(2) 0.60160(11) 0.0460(17) Uani 1 1 d .
O17A O -0.03542(19) 0.69542(18) 0.27281(12) 0.0498(17) Uani 1 1 d .
O18A O -0.06796(18) 0.70992(17) 0.23086(11) 0.0396(16) Uani 1 1 d .
O19A O 0.3085(2) 0.8586(2) 0.44329(13) 0.056(2) Uani 1 1 d .
O20A O 0.3779(2) 0.9170(2) 0.44855(13) 0.0565(19) Uani 1 1 d .
O21A O 0.25371(16) 0.31983(18) 0.37471(11) 0.0423(10) Uani 1 1 d D
O22A O 0.29824(18) 0.27356(16) 0.35325(11) 0.0423(10) Uani 1 1 d D
O23A O 0.3611(2) 0.7874(2) 0.46002(13) 0.0580(19) Uani 1 1 d .
O24A O 0.4288(2) 0.8437(2) 0.46512(14) 0.058(2) Uani 1 1 d .
N1A N 0.1123(2) 0.3795(2) 0.12103(13) 0.0461(7) Uani 1 1 d .
H1AA H 0.1149 0.3718 0.1023 0.055 Uiso 1 1 calc R
N2A N -0.5096(2) 0.3358(3) 0.29622(15) 0.0799(9) Uani 1 1 d .
H2AA H -0.5388 0.3309 0.2879 0.096 Uiso 1 1 calc R
N3A N -0.1326(3) -0.1359(3) 0.39403(16) 0.073(3) Uani 1 1 d .
H3AA H -0.1366 -0.1674 0.3921 0.087 Uiso 1 1 calc R
N4A N -0.3880(2) 0.8454(2) 0.38422(13) 0.0392(19) Uani 1 1 d .
H4AA H -0.4076 0.8631 0.3787 0.047 Uiso 1 1 calc R
N5A N 0.2593(3) 0.9971(2) 0.23579(17) 0.080(3) Uani 1 1 d .
H5AA H 0.2731 1.0183 0.2227 0.096 Uiso 1 1 calc R
N6A N 0.5506(2) 0.6137(2) 0.31663(15) 0.0691(9) Uani 1 1 d .
H6AA H 0.5739 0.6214 0.3038 0.083 Uiso 1 1 calc R
C1 C -0.0532(3) 0.5877(3) 0.2248(2) 0.0580(8) Uani 1 1 d .
C2 C -0.02355(19) 0.56333(19) 0.20856(12) 0.0580(8) Uani 1 1 d G
C3 C -0.03559(16) 0.55016(19) 0.17906(12) 0.0580(8) Uani 1 1 d G
H3A H -0.0619 0.5592 0.1695 0.070 Uiso 1 1 calc R
C4 C -0.0092(2) 0.52373(19) 0.16359(8) 0.0580(8) Uani 1 1 d G
H4A H -0.0174 0.5147 0.1434 0.070 Uiso 1 1 calc R
C5 C 0.02922(19) 0.51046(18) 0.17761(11) 0.0580(8) Uani 1 1 d G
C6 C 0.04127(16) 0.52362(19) 0.20711(11) 0.0580(8) Uani 1 1 d G
H6A H 0.0675 0.5145 0.2167 0.070 Uiso 1 1 calc R
C7 C 0.0149(2) 0.55005(19) 0.22259(8) 0.0580(8) Uani 1 1 d G
H7A H 0.0231 0.5590 0.2427 0.070 Uiso 1 1 calc R
C8 C 0.05518(17) 0.47957(16) 0.16133(11) 0.0461(7) Uani 1 1 d G
C9 C 0.05260(17) 0.47698(16) 0.13062(11) 0.0461(7) Uani 1 1 d G
H9A H 0.0371 0.4974 0.1200 0.055 Uiso 1 1 calc R
C10 C 0.07265(18) 0.44456(18) 0.11548(7) 0.0461(7) Uani 1 1 d G
H10A H 0.0709 0.4428 0.0945 0.055 Uiso 1 1 calc R
C11 C 0.09528(18) 0.41472(16) 0.13106(11) 0.0461(7) Uani 1 1 d G
C12 C 0.09786(18) 0.41731(17) 0.16177(11) 0.0461(7) Uani 1 1 d G
C13 C 0.07781(18) 0.44973(19) 0.17691(7) 0.0461(7) Uani 1 1 d G
H13A H 0.0796 0.4515 0.1979 0.055 Uiso 1 1 calc R
C14 C 0.11771(18) 0.38087(15) 0.17098(12) 0.0461(7) Uani 1 1 d G
C15 C 0.12730(18) 0.36444(18) 0.19859(9) 0.0461(7) Uani 1 1 d G
H15A H 0.1220 0.3811 0.2160 0.055 Uiso 1 1 calc R
C16 C 0.14468(18) 0.32357(19) 0.20074(8) 0.0461(7) Uani 1 1 d G
C17 C 0.15247(17) 0.29914(15) 0.17527(12) 0.0461(7) Uani 1 1 d G
H17A H 0.1643 0.2712 0.1767 0.055 Uiso 1 1 calc R
C18 C 0.14288(17) 0.31557(18) 0.14766(9) 0.0461(7) Uani 1 1 d G
H18A H 0.1482 0.2989 0.1303 0.055 Uiso 1 1 calc R
C19 C 0.12550(19) 0.35643(19) 0.14551(9) 0.0461(7) Uani 1 1 d G
C20 C 0.15365(19) 0.30247(18) 0.23016(8) 0.0478(8) Uani 1 1 d G
C21 C 0.12721(15) 0.31040(16) 0.25430(12) 0.0478(8) Uani 1 1 d G
H21A H 0.1030 0.3276 0.2520 0.057 Uiso 1 1 calc R
C22 C 0.13614(17) 0.29314(18) 0.28179(9) 0.0478(8) Uani 1 1 d G
H22A H 0.1181 0.2986 0.2983 0.057 Uiso 1 1 calc R
C23 C 0.17150(19) 0.26794(18) 0.28514(8) 0.0478(8) Uani 1 1 d G
C24 C 0.19794(15) 0.26001(17) 0.26101(12) 0.0478(8) Uani 1 1 d G
H24A H 0.2221 0.2428 0.2633 0.057 Uiso 1 1 calc R
C25 C 0.18902(17) 0.27727(18) 0.23352(9) 0.0478(8) Uani 1 1 d G
H25A H 0.2071 0.2719 0.2170 0.057 Uiso 1 1 calc R
C26 C 0.1863(3) 0.2530(3) 0.31470(19) 0.0478(8) Uani 1 1 d .
C27 C -0.1832(2) 0.5625(2) 0.2565(2) 0.0607(9) Uani 1 1 d D
C28 C -0.22797(15) 0.52334(18) 0.26398(13) 0.0607(9) Uani 1 1 d GD
C29 C -0.2623(2) 0.5091(2) 0.24088(9) 0.0607(9) Uani 1 1 d G
H29A H -0.2546 0.5203 0.2215 0.073 Uiso 1 1 calc R
C30 C -0.30795(17) 0.4786(2) 0.24611(10) 0.0607(9) Uani 1 1 d G
H30A H -0.3314 0.4689 0.2303 0.073 Uiso 1 1 calc R
C31 C -0.31928(14) 0.46226(18) 0.27442(13) 0.0607(9) Uani 1 1 d G
C32 C -0.2850(2) 0.4765(2) 0.29752(9) 0.0607(9) Uani 1 1 d G
H32A H -0.2927 0.4653 0.3169 0.073 Uiso 1 1 calc R
C33 C -0.23930(17) 0.50700(19) 0.29229(10) 0.0607(9) Uani 1 1 d G
H33A H -0.2158 0.5167 0.3081 0.073 Uiso 1 1 calc R
C34 C -0.37261(16) 0.4283(2) 0.27878(14) 0.0799(9) Uani 1 1 d G
C35 C -0.4123(2) 0.43422(19) 0.26215(11) 0.0799(9) Uani 1 1 d G
H35A H -0.4076 0.4578 0.2473 0.096 Uiso 1 1 calc R
C36 C -0.45897(18) 0.4057(2) 0.26728(13) 0.0799(9) Uani 1 1 d G
H36A H -0.4861 0.4098 0.2559 0.096 Uiso 1 1 calc R
C37 C -0.46588(16) 0.3712(2) 0.28904(14) 0.0799(9) Uani 1 1 d G
C38 C -0.4262(2) 0.3653(2) 0.30567(12) 0.0799(9) Uani 1 1 d G
C39 C -0.37952(19) 0.3938(2) 0.30054(13) 0.0799(9) Uani 1 1 d G
H39A H -0.3524 0.3898 0.3119 0.096 Uiso 1 1 calc R
C40 C -0.4454(2) 0.32681(19) 0.32554(13) 0.0799(9) Uani 1 1 d G
C41 C -0.42387(15) 0.3047(2) 0.34715(14) 0.0799(9) Uani 1 1 d G
H41A H -0.3898 0.3157 0.3514 0.096 Uiso 1 1 calc R
C42 C -0.4522(2) 0.2664(2) 0.36252(12) 0.0799(9) Uani 1 1 d G
C43 C -0.5021(2) 0.25022(18) 0.35627(13) 0.0799(9) Uani 1 1 d G
H43A H -0.5215 0.2240 0.3668 0.096 Uiso 1 1 calc R
C44 C -0.52363(15) 0.2723(2) 0.33466(14) 0.0799(9) Uani 1 1 d G
H44A H -0.5577 0.2613 0.3304 0.096 Uiso 1 1 calc R
C45 C -0.4953(2) 0.3106(2) 0.31929(12) 0.0799(9) Uani 1 1 d G
C46 C -0.4306(2) 0.2424(2) 0.38812(12) 0.0859(15) Uani 1 1 d G
C47 C -0.3903(2) 0.26815(16) 0.40504(14) 0.0859(15) Uani 1 1 d G
H47A H -0.3747 0.3007 0.4006 0.103 Uiso 1 1 calc R
C48 C -0.37275(18) 0.2463(2) 0.42852(13) 0.0859(15) Uani 1 1 d G
H48A H -0.3452 0.2639 0.4401 0.103 Uiso 1 1 calc R
C49 C -0.3955(2) 0.1987(2) 0.43507(12) 0.0859(15) Uani 1 1 d G
C50 C -0.4359(2) 0.17294(16) 0.41815(15) 0.0859(15) Uani 1 1 d G
H50A H -0.4514 0.1404 0.4226 0.103 Uiso 1 1 calc R
C51 C -0.45336(18) 0.1948(2) 0.39467(13) 0.0859(15) Uani 1 1 d G
H51A H -0.4809 0.1772 0.3831 0.103 Uiso 1 1 calc R
C52 C -0.3803(4) 0.1780(4) 0.4619(2) 0.062(4) Uani 1 1 d .
C53 C -0.3079(4) 0.0823(4) 0.4846(2) 0.0630(12) Uani 1 1 d .
C54 C -0.2864(2) 0.04868(18) 0.47199(13) 0.0630(12) Uani 1 1 d G
C55 C -0.23591(19) 0.06107(15) 0.47028(12) 0.0630(12) Uani 1 1 d G
H55A H -0.2170 0.0914 0.4781 0.076 Uiso 1 1 calc R
C56 C -0.21300(13) 0.0291(2) 0.45709(13) 0.0630(12) Uani 1 1 d G
H56A H -0.1785 0.0376 0.4559 0.076 Uiso 1 1 calc R
C57 C -0.24063(19) -0.01525(18) 0.44560(13) 0.0630(12) Uani 1 1 d G
C58 C -0.29117(19) -0.02763(15) 0.44731(12) 0.0630(12) Uani 1 1 d G
H58A H -0.3100 -0.0579 0.4395 0.076 Uiso 1 1 calc R
C59 C -0.31407(13) 0.0043(2) 0.46051(13) 0.0630(12) Uani 1 1 d G
H59A H -0.3486 -0.0041 0.4617 0.076 Uiso 1 1 calc R
C60 C -0.2146(3) -0.0493(3) 0.42958(13) 0.062(3) Uani 1 1 d G
C61 C -0.23636(18) -0.0988(3) 0.42936(13) 0.077(4) Uani 1 1 d G
H61A H -0.2677 -0.1107 0.4373 0.093 Uiso 1 1 calc R
C62 C -0.2123(3) -0.13081(19) 0.41745(14) 0.080(4) Uani 1 1 d G
H62A H -0.2272 -0.1646 0.4173 0.096 Uiso 1 1 calc R
C63 C -0.1664(3) -0.1134(3) 0.40576(14) 0.061(3) Uani 1 1 d G
C64 C -0.14460(18) -0.0639(3) 0.40599(14) 0.076(4) Uani 1 1 d G
C65 C -0.1687(3) -0.03190(19) 0.41789(15) 0.087(4) Uani 1 1 d G
H65A H -0.1538 0.0019 0.4180 0.104 Uiso 1 1 calc R
C66 C -0.09806(16) -0.0553(2) 0.39305(13) 0.0636(12) Uani 1 1 d G
C67 C -0.0600(2) -0.01420(16) 0.38947(12) 0.0636(12) Uani 1 1 d G
H67A H -0.0642 0.0168 0.3943 0.076 Uiso 1 1 calc R
C68 C -0.01583(18) -0.01849(17) 0.37881(13) 0.0636(12) Uani 1 1 d G
C69 C -0.00973(16) -0.0639(2) 0.37173(12) 0.0636(12) Uani 1 1 d G
H69A H 0.0205 -0.0668 0.3644 0.076 Uiso 1 1 calc R
C70 C -0.0478(2) -0.10500(16) 0.37531(12) 0.0636(12) Uani 1 1 d G
H70A H -0.0436 -0.1360 0.3705 0.076 Uiso 1 1 calc R
C71 C -0.09196(18) -0.10071(18) 0.38597(13) 0.0636(12) Uani 1 1 d G
C72 C 0.02775(17) 0.02663(15) 0.37679(12) 0.0597(11) Uani 1 1 d G
C73 C 0.0705(2) 0.02532(15) 0.36294(11) 0.0597(11) Uani 1 1 d G
H73A H 0.0737 -0.0041 0.3543 0.072 Uiso 1 1 calc R
C74 C 0.10859(15) 0.0671(2) 0.36174(12) 0.0597(11) Uani 1 1 d G
H74A H 0.1378 0.0662 0.3523 0.072 Uiso 1 1 calc R
C75 C 0.10393(17) 0.11013(16) 0.37439(13) 0.0597(11) Uani 1 1 d G
C76 C 0.0612(2) 0.11144(15) 0.38824(11) 0.0597(11) Uani 1 1 d G
H76A H 0.0580 0.1409 0.3969 0.072 Uiso 1 1 calc R
C77 C 0.02309(16) 0.0697(2) 0.38945(11) 0.0597(11) Uani 1 1 d G
H77A H -0.0061 0.0706 0.3989 0.072 Uiso 1 1 calc R
C78 C 0.1437(3) 0.1531(4) 0.3733(2) 0.0597(11) Uani 1 1 d .
C79 C -0.1677(3) 0.6869(3) 0.2829(2) 0.0456(5) Uani 1 1 d .
C80 C -0.20081(17) 0.70990(18) 0.29762(11) 0.0456(5) Uani 1 1 d G
C81 C -0.19206(14) 0.72733(18) 0.32666(11) 0.0456(5) Uani 1 1 d G
H81A H -0.1633 0.7252 0.3372 0.055 Uiso 1 1 calc R
C82 C -0.22531(18) 0.74790(17) 0.34034(8) 0.0456(5) Uani 1 1 d G
H82A H -0.2193 0.7598 0.3602 0.055 Uiso 1 1 calc R
C83 C -0.26732(16) 0.75102(18) 0.32498(11) 0.0456(5) Uani 1 1 d G
C84 C -0.27608(14) 0.73359(18) 0.29594(11) 0.0456(5) Uani 1 1 d G
H84A H -0.3048 0.7357 0.2854 0.055 Uiso 1 1 calc R
C85 C -0.24283(18) 0.71303(17) 0.28226(8) 0.0456(5) Uani 1 1 d G
H85A H -0.2488 0.7011 0.2624 0.055 Uiso 1 1 calc R
C86 C -0.30220(16) 0.77450(17) 0.33902(11) 0.0456(5) Uani 1 1 d G
C87 C -0.33062(18) 0.79685(18) 0.32175(8) 0.0456(5) Uani 1 1 d G
H87A H -0.3289 0.7958 0.3008 0.055 Uiso 1 1 calc R
C88 C -0.36155(16) 0.82071(17) 0.33511(11) 0.0456(5) Uani 1 1 d G
H88A H -0.3810 0.8360 0.3233 0.055 Uiso 1 1 calc R
C89 C -0.36406(17) 0.82221(17) 0.36572(11) 0.0456(5) Uani 1 1 d G
C90 C -0.33564(19) 0.79987(19) 0.38298(8) 0.0456(5) Uani 1 1 d G
C91 C -0.30471(16) 0.77601(17) 0.36963(11) 0.0456(5) Uani 1 1 d G
H91A H -0.2853 0.7607 0.3814 0.055 Uiso 1 1 calc R
C92 C -0.34431(18) 0.80800(19) 0.41284(9) 0.0456(5) Uani 1 1 d G
C93 C -0.32614(16) 0.79630(16) 0.43970(12) 0.0456(5) Uani 1 1 d G
H93A H -0.3039 0.7767 0.4401 0.055 Uiso 1 1 calc R
C94 C -0.34058(17) 0.81324(18) 0.46603(9) 0.0456(5) Uani 1 1 d G
C95 C -0.37318(18) 0.84188(18) 0.46550(9) 0.0456(5) Uani 1 1 d G
H95A H -0.3831 0.8535 0.4835 0.055 Uiso 1 1 calc R
C96 C -0.39136(15) 0.85357(16) 0.43864(12) 0.0456(5) Uani 1 1 d G
H96A H -0.4136 0.8731 0.4383 0.055 Uiso 1 1 calc R
C97 C -0.37692(18) 0.83663(19) 0.41231(9) 0.0456(5) Uani 1 1 d G
C98 C -0.32001(18) 0.80254(18) 0.49617(9) 0.0456(5) Uani 1 1 d G
C99 C -0.27950(17) 0.78392(18) 0.49668(9) 0.0456(5) Uani 1 1 d G
H99A H -0.2659 0.7771 0.4787 0.055 Uiso 1 1 calc R
C100 C -0.25890(14) 0.77534(17) 0.52354(12) 0.0456(5) Uani 1 1 d G
H10B H -0.2312 0.7626 0.5239 0.055 Uiso 1 1 calc R
C101 C -0.27881(18) 0.78539(18) 0.54988(9) 0.0456(5) Uani 1 1 d G
C102 C -0.31932(17) 0.80400(17) 0.54937(9) 0.0456(5) Uani 1 1 d G
H10C H -0.3329 0.8109 0.5674 0.055 Uiso 1 1 calc R
C103 C -0.33992(14) 0.81258(17) 0.52251(11) 0.0456(5) Uani 1 1 d G
H10D H -0.3676 0.8253 0.5222 0.055 Uiso 1 1 calc R
C104 C -0.2567(3) 0.7786(3) 0.57786(19) 0.0456(5) Uani 1 1 d .
C105 C -0.0308(4) 0.7265(4) 0.2504(3) 0.0981(15) Uani 1 1 d .
C106 C 0.0066(2) 0.76617(19) 0.24606(15) 0.0981(15) Uani 1 1 d G
C107 C 0.0455(2) 0.7759(2) 0.26656(12) 0.0981(15) Uani 1 1 d G
H10E H 0.0458 0.7542 0.2821 0.118 Uiso 1 1 calc R
C108 C 0.08379(19) 0.8172(2) 0.26425(13) 0.0981(15) Uani 1 1 d G
H10F H 0.1103 0.8238 0.2783 0.118 Uiso 1 1 calc R
C109 C 0.0833(2) 0.84879(19) 0.24144(15) 0.0981(15) Uani 1 1 d G
C110 C 0.0444(2) 0.8391(2) 0.22094(12) 0.0981(15) Uani 1 1 d G
H11A H 0.0441 0.8607 0.2054 0.118 Uiso 1 1 calc R
C111 C 0.00612(19) 0.7978(2) 0.22325(13) 0.0981(15) Uani 1 1 d G
H11B H -0.0204 0.7912 0.2092 0.118 Uiso 1 1 calc R
C112 C 0.12804(17) 0.88969(18) 0.23781(14) 0.0706(9) Uani 1 1 d G
C113 C 0.13670(19) 0.9154(2) 0.21193(11) 0.0706(9) Uani 1 1 d G
H11C H 0.1136 0.9078 0.1959 0.085 Uiso 1 1 calc R
C114 C 0.1792(2) 0.9524(2) 0.20955(10) 0.0706(9) Uani 1 1 d G
H11D H 0.1851 0.9700 0.1919 0.085 Uiso 1 1 calc R
C115 C 0.21303(17) 0.96366(18) 0.23306(14) 0.0706(9) Uani 1 1 d G
C116 C 0.2044(2) 0.9379(2) 0.25895(11) 0.0706(9) Uani 1 1 d G
C117 C 0.1619(2) 0.9009(2) 0.26132(10) 0.0706(9) Uani 1 1 d G
H11E H 0.1560 0.8833 0.2790 0.085 Uiso 1 1 calc R
C118 C 0.2783(2) 0.9901(2) 0.26262(10) 0.0706(9) Uani 1 1 d G
C119 C 0.3242(2) 1.01097(18) 0.27543(13) 0.0706(9) Uani 1 1 d G
H11F H 0.3474 1.0345 0.2651 0.085 Uiso 1 1 calc R
C120 C 0.33623(16) 0.9973(2) 0.30334(13) 0.0706(9) Uani 1 1 d G
H12A H 0.3676 1.0116 0.3121 0.085 Uiso 1 1 calc R
C121 C 0.3023(2) 0.9628(2) 0.31843(10) 0.0706(9) Uani 1 1 d G
C122 C 0.2564(2) 0.94198(18) 0.30561(13) 0.0706(9) Uani 1 1 d G
H12B H 0.2333 0.9184 0.3159 0.085 Uiso 1 1 calc R
C123 C 0.24444(17) 0.9556(2) 0.27771(14) 0.0706(9) Uani 1 1 d G
C124 C 0.3140(2) 0.9443(2) 0.34774(10) 0.0782(14) Uani 1 1 d G
C125 C 0.28827(19) 0.8989(2) 0.35670(13) 0.0782(14) Uani 1 1 d G
H12C H 0.2647 0.8784 0.3437 0.094 Uiso 1 1 calc R
C126 C 0.2971(2) 0.88349(16) 0.38473(14) 0.0782(14) Uani 1 1 d G
H12D H 0.2795 0.8524 0.3909 0.094 Uiso 1 1 calc R
C127 C 0.3316(2) 0.9135(2) 0.40380(11) 0.0782(14) Uani 1 1 d G
C128 C 0.35730(19) 0.9590(2) 0.39484(13) 0.0782(14) Uani 1 1 d G
H12E H 0.3809 0.9795 0.4079 0.094 Uiso 1 1 calc R
C129 C 0.3485(2) 0.97438(16) 0.36681(14) 0.0782(14) Uani 1 1 d G
H12F H 0.3661 1.0054 0.3607 0.094 Uiso 1 1 calc R
C130 C 0.3371(4) 0.8951(4) 0.4337(3) 0.091(4) Uani 1 1 d .
C131 C 0.29292(18) 0.31515(14) 0.36219(16) 0.0423(10) Uani 1 1 d D
C132 C 0.33324(18) 0.35944(16) 0.35576(15) 0.0839(15) Uani 1 1 d GD
C133 C 0.32699(16) 0.4054(2) 0.36062(14) 0.0839(15) Uani 1 1 d G
H13B H 0.2975 0.4092 0.3685 0.101 Uiso 1 1 calc R
C134 C 0.3639(2) 0.44596(14) 0.35395(14) 0.0839(15) Uani 1 1 d G
H13C H 0.3597 0.4774 0.3573 0.101 Uiso 1 1 calc R
C135 C 0.40710(18) 0.44051(16) 0.34242(14) 0.0839(15) Uani 1 1 d G
C136 C 0.41335(16) 0.3945(2) 0.33756(14) 0.0839(15) Uani 1 1 d G
H13D H 0.4429 0.3908 0.3297 0.101 Uiso 1 1 calc R
C137 C 0.3764(2) 0.35399(14) 0.34423(14) 0.0839(15) Uani 1 1 d G
H13E H 0.3807 0.3226 0.3409 0.101 Uiso 1 1 calc R
C138 C 0.44517(18) 0.48377(17) 0.33608(13) 0.0691(9) Uani 1 1 d G
C139 C 0.4783(2) 0.47998(16) 0.31470(12) 0.0691(9) Uani 1 1 d G
H13F H 0.4762 0.4497 0.3052 0.083 Uiso 1 1 calc R
C140 C 0.51457(18) 0.5206(2) 0.30726(11) 0.0691(9) Uani 1 1 d G
H14A H 0.5372 0.5180 0.2927 0.083 Uiso 1 1 calc R
C141 C 0.51766(18) 0.56495(17) 0.32120(13) 0.0691(9) Uani 1 1 d G
C142 C 0.4845(2) 0.56874(16) 0.34258(13) 0.0691(9) Uani 1 1 d G
C143 C 0.44827(19) 0.5282(2) 0.35002(11) 0.0691(9) Uani 1 1 d G
H14B H 0.4256 0.5307 0.3646 0.083 Uiso 1 1 calc R
C144 C 0.4956(2) 0.62056(14) 0.35113(13) 0.0691(9) Uani 1 1 d G
C145 C 0.5372(2) 0.6443(2) 0.33660(11) 0.0691(9) Uani 1 1 d G
C146 C 0.55786(16) 0.6934(2) 0.34202(12) 0.0691(9) Uani 1 1 d G
H14C H 0.5863 0.7096 0.3321 0.083 Uiso 1 1 calc R
C147 C 0.5368(2) 0.71878(14) 0.36196(13) 0.0691(9) Uani 1 1 d G
H14D H 0.5509 0.7523 0.3657 0.083 Uiso 1 1 calc R
C148 C 0.4952(2) 0.6950(2) 0.37649(11) 0.0691(9) Uani 1 1 d G
C149 C 0.47452(16) 0.6459(2) 0.37108(12) 0.0691(9) Uani 1 1 d G
H14E H 0.4460 0.6297 0.3810 0.083 Uiso 1 1 calc R
C150 C 0.4717(2) 0.7213(2) 0.39773(12) 0.0714(13) Uani 1 1 d G
C151 C 0.49996(14) 0.7632(2) 0.41179(13) 0.0714(13) Uani 1 1 d G
H15B H 0.5340 0.7737 0.4085 0.086 Uiso 1 1 calc R
C152 C 0.4785(2) 0.78985(16) 0.43069(12) 0.0714(13) Uani 1 1 d G
H15C H 0.4978 0.8185 0.4403 0.086 Uiso 1 1 calc R
C153 C 0.4287(2) 0.7745(2) 0.43553(12) 0.0714(13) Uani 1 1 d G
C154 C 0.40047(14) 0.7326(2) 0.42147(13) 0.0714(13) Uani 1 1 d G
H15D H 0.3665 0.7221 0.4248 0.086 Uiso 1 1 calc R
C155 C 0.4219(2) 0.70599(16) 0.40257(12) 0.0714(13) Uani 1 1 d G
H15E H 0.4026 0.6773 0.3930 0.086 Uiso 1 1 calc R
C156 C 0.4074(4) 0.8042(4) 0.4555(2) 0.062(3) Uani 1 1 d .
Mo1B Mo 0.64035(3) 0.90581(3) 0.226866(19) 0.0568(3) Uani 1 1 d .
Mo2B Mo 0.66531(3) 0.88712(3) 0.267701(18) 0.0497(3) Uani 1 1 d .
Mo3B Mo 0.16895(3) 0.67646(4) 0.01274(2) 0.0657(3) Uani 1 1 d .
Mo4B Mo 0.10627(3) 0.61731(3) 0.01369(2) 0.0604(3) Uani 1 1 d D
Mo5B Mo 0.70931(3) 0.76481(3) -0.117109(19) 0.0526(3) Uani 1 1 d .
Mo6B Mo 0.74670(3) 0.72002(3) -0.138531(18) 0.0460(3) Uani 1 1 d .
O1B O 0.58440(19) 0.8471(2) 0.22516(12) 0.0552(9) Uani 1 1 d .
O2B O 0.6118(2) 0.8284(2) 0.26847(11) 0.0552(9) Uani 1 1 d .
O3B O 0.1909(2) 0.6644(2) 0.05512(12) 0.068(2) Uani 1 1 d .
O4B O 0.1273(2) 0.6009(2) 0.05667(13) 0.0623(19) Uani 1 1 d .
O5B O 0.2097(2) 0.6324(3) -0.00301(14) 0.079(2) Uani 1 1 d .
O6B O 0.1449(2) 0.5706(2) -0.00309(13) 0.081(2) Uani 1 1 d .
O7B O 0.6471(2) 0.7072(2) -0.11527(17) 0.1009(7) Uani 1 1 d .
O8B O 0.6879(2) 0.6605(2) -0.13666(17) 0.1009(7) Uani 1 1 d .
O9B O 0.6839(2) 0.86900(19) 0.20461(11) 0.0540(12) Uani 1 1 d .
O10B O 0.7091(2) 0.84774(19) 0.24822(12) 0.0540(12) Uani 1 1 d .
O11B O 0.73202(19) 0.74574(19) -0.07530(11) 0.0387(16) Uani 1 1 d .
O12B O 0.77304(18) 0.69972(19) -0.09853(12) 0.0456(17) Uani 1 1 d .
O13B O 0.69746(19) 0.97011(18) 0.22780(12) 0.0486(17) Uani 1 1 d .
O14B O 0.72286(18) 0.94942(19) 0.27078(12) 0.0472(17) Uani 1 1 d .
O15B O 0.8508(2) 1.3073(2) 0.03084(13) 0.078(2) Uani 1 1 d .
O16B O 0.9171(2) 1.3676(2) 0.02797(13) 0.071(2) Uani 1 1 d .
O17B O 0.59608(19) 0.94441(19) 0.24801(12) 0.0511(11) Uani 1 1 d .
O18B O 0.62223(19) 0.9214(2) 0.29056(11) 0.0511(11) Uani 1 1 d .
O19B O 0.3129(2) 1.2149(2) 0.15751(12) 0.0575(19) Uani 1 1 d .
O20B O 0.27586(19) 1.26295(18) 0.18120(11) 0.0390(16) Uani 1 1 d .
O21B O 0.1286(2) 0.7222(2) 0.02914(14) 0.074(2) Uani 1 1 d .
O22B O 0.0649(2) 0.6594(2) 0.03159(13) 0.063(2) Uani 1 1 d .
O23B O 0.2288(2) 1.1763(2) 0.11694(13) 0.067(2) Uani 1 1 d .
O24B O 0.1902(2) 1.2211(2) 0.13980(12) 0.0597(19) Uani 1 1 d .
N1B N 0.2923(3) 0.5300(3) 0.25729(17) 0.0993(15) Uani 1 1 d .
H1BA H 0.2841 0.5049 0.2688 0.119 Uiso 1 1 calc R
N2B N 0.4023(3) 0.3751(3) -0.05897(19) 0.1009(7) Uani 1 1 d .
H2BA H 0.4021 0.3447 -0.0567 0.121 Uiso 1 1 calc R
N3B N 0.9015(2) 0.6555(2) 0.11722(14) 0.0570(10) Uani 1 1 d .
H3BA H 0.9232 0.6405 0.1233 0.068 Uiso 1 1 calc R
N4B N 0.9791(3) 1.2951(3) 0.25242(18) 0.099(3) Uani 1 1 d .
H4BA H 0.9996 1.3127 0.2657 0.119 Uiso 1 1 calc R
N5B N 0.4030(2) 1.1385(2) 0.37703(13) 0.0352(19) Uani 1 1 d .
H5BA H 0.3986 1.1462 0.3955 0.042 Uiso 1 1 calc R
N6B N -0.1164(3) 0.9187(3) 0.10323(19) 0.122(4) Uani 1 1 d .
H6BA H -0.1478 0.9153 0.1053 0.146 Uiso 1 1 calc R
C201 C 0.5769(3) 0.8130(4) 0.24699(19) 0.0552(9) Uani 1 1 d .
C202 C 0.53694(15) 0.77223(15) 0.24856(13) 0.0552(9) Uani 1 1 d G
C203 C 0.50867(19) 0.75257(18) 0.22358(9) 0.0552(9) Uani 1 1 d G
H20A H 0.5157 0.7673 0.2050 0.066 Uiso 1 1 calc R
C204 C 0.47014(17) 0.71141(19) 0.22578(9) 0.0552(9) Uani 1 1 d G
H20B H 0.4508 0.6980 0.2087 0.066 Uiso 1 1 calc R
C205 C 0.45990(15) 0.68991(15) 0.25295(13) 0.0552(9) Uani 1 1 d GD
C206 C 0.48817(18) 0.70957(18) 0.27793(9) 0.0552(9) Uani 1 1 d G
H20C H 0.4812 0.6949 0.2965 0.066 Uiso 1 1 calc R
C207 C 0.52670(16) 0.75073(18) 0.27573(10) 0.0552(9) Uani 1 1 d G
H20D H 0.5460 0.7642 0.2928 0.066 Uiso 1 1 calc R
C208 C 0.41692(19) 0.64605(18) 0.25501(16) 0.0993(15) Uani 1 1 d GD
C209 C 0.3785(3) 0.6384(2) 0.23430(12) 0.0993(15) Uani 1 1 d G
H20E H 0.3801 0.6599 0.2184 0.119 Uiso 1 1 calc R
C210 C 0.33779(19) 0.5995(3) 0.23685(14) 0.0993(15) Uani 1 1 d G
C211 C 0.33550(18) 0.56812(19) 0.26012(16) 0.0993(15) Uani 1 1 d G
C212 C 0.3739(3) 0.5757(2) 0.28083(12) 0.0993(15) Uani 1 1 d G
H21B H 0.3724 0.5543 0.2967 0.119 Uiso 1 1 calc R
C213 C 0.41463(19) 0.6147(2) 0.27827(13) 0.0993(15) Uani 1 1 d G
H21C H 0.4409 0.6199 0.2924 0.119 Uiso 1 1 calc R
C214 C 0.29205(17) 0.5804(2) 0.22007(15) 0.0876(15) Uani 1 1 d G
C215 C 0.2736(2) 0.59623(18) 0.19451(14) 0.0876(15) Uani 1 1 d G
H21D H 0.2918 0.6246 0.1854 0.105 Uiso 1 1 calc R
C216 C 0.2287(2) 0.5705(2) 0.18233(11) 0.0876(15) Uani 1 1 d G
C217 C 0.20213(17) 0.5290(2) 0.19572(14) 0.0876(15) Uani 1 1 d G
H21E H 0.1714 0.5114 0.1874 0.105 Uiso 1 1 calc R
C218 C 0.2206(2) 0.51322(19) 0.22128(14) 0.0876(15) Uani 1 1 d G
H21F H 0.2024 0.4849 0.2304 0.105 Uiso 1 1 calc R
C219 C 0.2655(2) 0.5389(3) 0.23346(11) 0.0876(15) Uani 1 1 d G
C220 C 0.2092(2) 0.5848(2) 0.15298(10) 0.0769(14) Uani 1 1 d G
C221 C 0.1735(2) 0.55238(17) 0.13580(14) 0.0769(14) Uani 1 1 d G
H22B H 0.1590 0.5210 0.1428 0.092 Uiso 1 1 calc R
C222 C 0.15900(18) 0.5659(2) 0.10844(13) 0.0769(14) Uani 1 1 d G
H22C H 0.1346 0.5438 0.0967 0.092 Uiso 1 1 calc R
C223 C 0.1802(2) 0.6119(2) 0.09826(10) 0.0769(14) Uani 1 1 d G
C224 C 0.2159(2) 0.64427(17) 0.11543(14) 0.0769(14) Uani 1 1 d G
H22D H 0.2304 0.6757 0.1085 0.092 Uiso 1 1 calc R
C225 C 0.23041(18) 0.6307(2) 0.14279(13) 0.0769(14) Uani 1 1 d G
H22E H 0.2548 0.6528 0.1545 0.092 Uiso 1 1 calc R
C226 C 0.1684(4) 0.6251(4) 0.0696(2) 0.0769(14) Uani 1 1 d .
C227 C 0.1920(4) 0.5846(4) -0.0069(3) 0.1009(7) Uani 1 1 d .
C228 C 0.2173(2) 0.5519(2) -0.01689(15) 0.1009(7) Uani 1 1 d G
C229 C 0.19592(15) 0.5033(3) -0.02368(15) 0.1009(7) Uani 1 1 d G
H22F H 0.1614 0.4912 -0.0243 0.121 Uiso 1 1 calc R
C230 C 0.2251(2) 0.47238(16) -0.02964(15) 0.1009(7) Uani 1 1 d G
H23A H 0.2104 0.4392 -0.0343 0.121 Uiso 1 1 calc R
C231 C 0.2756(2) 0.4900(2) -0.02880(15) 0.1009(7) Uani 1 1 d G
C232 C 0.29695(16) 0.5386(2) -0.02201(15) 0.1009(7) Uani 1 1 d G
H23B H 0.3315 0.5507 -0.0214 0.121 Uiso 1 1 calc R
C233 C 0.2678(3) 0.56952(16) -0.01605(15) 0.1009(7) Uani 1 1 d G
H23C H 0.2824 0.6027 -0.0114 0.121 Uiso 1 1 calc R
C234 C 0.3070(2) 0.4572(2) -0.03736(15) 0.1009(7) Uani 1 1 d G
C235 C 0.29201(18) 0.4085(2) -0.03083(14) 0.1009(7) Uani 1 1 d G
H23D H 0.2619 0.3960 -0.0215 0.121 Uiso 1 1 calc R
C236 C 0.3211(2) 0.37799(16) -0.03794(15) 0.1009(7) Uani 1 1 d G
H23E H 0.3108 0.3447 -0.0335 0.121 Uiso 1 1 calc R
C237 C 0.3652(2) 0.3962(2) -0.05158(16) 0.1009(7) Uani 1 1 d G
C238 C 0.38020(18) 0.4450(3) -0.05811(15) 0.1009(7) Uani 1 1 d G
C239 C 0.3511(2) 0.47547(17) -0.05100(15) 0.1009(7) Uani 1 1 d G
H23F H 0.3614 0.5088 -0.0555 0.121 Uiso 1 1 calc R
C240 C 0.42662(19) 0.4537(3) -0.06966(15) 0.1009(7) Uani 1 1 d G
C241 C 0.4389(2) 0.4099(2) -0.07036(15) 0.1009(7) Uani 1 1 d G
C242 C 0.4828(2) 0.40707(18) -0.08210(15) 0.1009(7) Uani 1 1 d G
H24B H 0.4912 0.3771 -0.0826 0.121 Uiso 1 1 calc R
C243 C 0.51449(18) 0.4481(3) -0.09313(15) 0.1009(7) Uani 1 1 d G
H24C H 0.5445 0.4462 -0.1011 0.121 Uiso 1 1 calc R
C244 C 0.5022(2) 0.49193(19) -0.09242(15) 0.1009(7) Uani 1 1 d G
C245 C 0.4583(3) 0.49475(19) -0.08069(15) 0.1009(7) Uani 1 1 d G
H24D H 0.4499 0.5247 -0.0802 0.121 Uiso 1 1 calc R
C246 C 0.5439(2) 0.53822(19) -0.10030(15) 0.1009(7) Uani 1 1 d G
C247 C 0.5411(2) 0.5835(3) -0.09031(13) 0.1009(7) Uani 1 1 d G
H24E H 0.5160 0.5862 -0.0774 0.121 Uiso 1 1 calc R
C248 C 0.5748(2) 0.62489(18) -0.09925(15) 0.1009(7) Uani 1 1 d G
H24F H 0.5729 0.6559 -0.0924 0.121 Uiso 1 1 calc R
C249 C 0.6114(2) 0.62097(19) -0.11818(15) 0.1009(7) Uani 1 1 d G
C250 C 0.6143(2) 0.5757(3) -0.12817(13) 0.1009(7) Uani 1 1 d G
H25B H 0.6393 0.5730 -0.1411 0.121 Uiso 1 1 calc R
C251 C 0.5805(2) 0.53430(18) -0.11923(15) 0.1009(7) Uani 1 1 d G
H25C H 0.5825 0.5033 -0.1261 0.121 Uiso 1 1 calc R
C252 C 0.6485(4) 0.6673(4) -0.1238(3) 0.1009(7) Uani 1 1 d .
C253 C 0.7094(3) 0.8444(4) 0.2206(2) 0.0659(12) Uani 1 1 d .
C254 C 0.73828(18) 0.81965(19) 0.20471(12) 0.0659(12) Uani 1 1 d G
C255 C 0.74548(19) 0.82363(18) 0.17452(11) 0.0659(12) Uani 1 1 d G
H25D H 0.7301 0.8434 0.1632 0.079 Uiso 1 1 calc R
C256 C 0.7752(2) 0.7987(2) 0.16084(8) 0.0659(12) Uani 1 1 d G
H25E H 0.7801 0.8014 0.1402 0.079 Uiso 1 1 calc R
C257 C 0.79766(18) 0.7698(2) 0.17736(12) 0.0659(12) Uani 1 1 d G
C258 C 0.79046(19) 0.76583(18) 0.20755(11) 0.0659(12) Uani 1 1 d G
H25F H 0.8058 0.7461 0.2188 0.079 Uiso 1 1 calc R
C259 C 0.7608(2) 0.7908(2) 0.22123(8) 0.0659(12) Uani 1 1 d G
H25G H 0.7558 0.7880 0.2419 0.079 Uiso 1 1 calc R
C260 C 0.82613(19) 0.73957(18) 0.16151(12) 0.0570(10) Uani 1 1 d G
C261 C 0.81736(17) 0.72620(19) 0.13179(12) 0.0570(10) Uani 1 1 d G
H26A H 0.7928 0.7359 0.1208 0.068 Uiso 1 1 calc R
C262 C 0.8445(2) 0.6986(2) 0.11814(8) 0.0570(10) Uani 1 1 d G
C263 C 0.8805(2) 0.68433(19) 0.13421(12) 0.0570(10) Uani 1 1 d G
C264 C 0.88926(16) 0.69770(19) 0.16393(12) 0.0570(10) Uani 1 1 d G
H26B H 0.9138 0.6880 0.1749 0.068 Uiso 1 1 calc R
C265 C 0.8621(2) 0.72533(19) 0.17758(8) 0.0570(10) Uani 1 1 d G
H26C H 0.8681 0.7345 0.1979 0.068 Uiso 1 1 calc R
C266 C 0.8480(2) 0.68093(19) 0.08892(9) 0.046(3) Uani 1 1 d G
C267 C 0.8823(2) 0.6542(2) 0.08891(9) 0.0570(10) Uani 1 1 d G
C268 C 0.89378(16) 0.63474(17) 0.06254(13) 0.0501(13) Uani 1 1 d G
H26D H 0.9173 0.6165 0.0625 0.060 Uiso 1 1 calc R
C269 C 0.87086(19) 0.64198(18) 0.03618(9) 0.0501(13) Uani 1 1 d G
H26E H 0.8787 0.6287 0.0182 0.060 Uiso 1 1 calc R
C270 C 0.83651(18) 0.66869(19) 0.03619(9) 0.0501(13) Uani 1 1 d G
C271 C 0.82507(16) 0.68817(17) 0.06256(13) 0.0501(13) Uani 1 1 d G
H27A H 0.8016 0.7064 0.0626 0.060 Uiso 1 1 calc R
C272 C 0.8171(2) 0.6820(2) 0.00710(9) 0.0681(11) Uani 1 1 d G
C273 C 0.82861(18) 0.66268(18) -0.01930(13) 0.0681(11) Uani 1 1 d G
H27B H 0.8497 0.6418 -0.0191 0.082 Uiso 1 1 calc R
C274 C 0.8093(2) 0.6738(2) -0.04596(9) 0.0681(11) Uani 1 1 d G
H27C H 0.8172 0.6606 -0.0640 0.082 Uiso 1 1 calc R
C275 C 0.7785(2) 0.7043(2) -0.04622(9) 0.0681(11) Uani 1 1 d G
C276 C 0.76700(19) 0.72365(18) -0.01982(13) 0.0681(11) Uani 1 1 d G
H27D H 0.7459 0.7445 -0.0200 0.082 Uiso 1 1 calc R
C277 C 0.7863(2) 0.7125(2) 0.00684(10) 0.0681(11) Uani 1 1 d G
H27E H 0.7784 0.7257 0.0249 0.082 Uiso 1 1 calc R
C278 C 0.7593(4) 0.7166(4) -0.0737(2) 0.0681(11) Uani 1 1 d .
C279 C 0.7298(4) 0.9834(4) 0.2503(2) 0.0681(11) Uani 1 1 d .
C280 C 0.76575(18) 1.02691(16) 0.25073(13) 0.0696(13) Uani 1 1 d G
C281 C 0.76594(18) 1.0618(2) 0.22979(10) 0.0696(13) Uani 1 1 d G
H28A H 0.7417 1.0557 0.2143 0.083 Uiso 1 1 calc R
C282 C 0.8016(2) 1.10553(18) 0.23146(11) 0.0696(13) Uani 1 1 d G
H28B H 0.8017 1.1293 0.2172 0.083 Uiso 1 1 calc R
C283 C 0.83711(18) 1.11445(16) 0.25409(13) 0.0696(13) Uani 1 1 d G
C284 C 0.83692(18) 1.0796(2) 0.27503(10) 0.0696(13) Uani 1 1 d G
H28C H 0.8612 1.0857 0.2905 0.083 Uiso 1 1 calc R
C285 C 0.8012(2) 1.03584(18) 0.27335(11) 0.0696(13) Uani 1 1 d G
H28D H 0.8011 1.0120 0.2877 0.083 Uiso 1 1 calc R
C286 C 0.87494(19) 1.16137(17) 0.25529(15) 0.0836(15) Uani 1 1 d G
C287 C 0.8837(2) 1.1884(2) 0.22988(11) 0.0836(15) Uani 1 1 d G
H28E H 0.8657 1.1766 0.2121 0.100 Uiso 1 1 calc R
C288 C 0.9188(2) 1.2325(2) 0.23053(12) 0.0836(15) Uani 1 1 d G
C289 C 0.9451(2) 1.24974(18) 0.25659(16) 0.0836(15) Uani 1 1 d G
C290 C 0.9363(2) 1.2228(2) 0.28200(11) 0.0836(15) Uani 1 1 d G
H29B H 0.9543 1.2345 0.2998 0.100 Uiso 1 1 calc R
C291 C 0.9013(2) 1.1786(2) 0.28135(11) 0.0836(15) Uani 1 1 d G
H29C H 0.8953 1.1601 0.2987 0.100 Uiso 1 1 calc R
C292 C 0.9371(2) 1.26890(19) 0.20892(14) 0.0786(14) Uani 1 1 d G
C293 C 0.92312(18) 1.27256(19) 0.17959(15) 0.0786(14) Uani 1 1 d G
H29D H 0.8985 1.2472 0.1702 0.094 Uiso 1 1 calc R
C294 C 0.9451(2) 1.3134(2) 0.16395(10) 0.0786(14) Uani 1 1 d G
C295 C 0.9811(2) 1.35051(18) 0.17765(14) 0.0786(14) Uani 1 1 d G
H29E H 0.9961 1.3784 0.1670 0.094 Uiso 1 1 calc R
C296 C 0.99505(18) 1.3468(2) 0.20698(14) 0.0786(14) Uani 1 1 d G
H29F H 1.0196 1.3722 0.2163 0.094 Uiso 1 1 calc R
C297 C 0.9730(2) 1.3060(3) 0.22262(10) 0.0786(14) Uani 1 1 d G
C298 C 0.9310(2) 1.3171(2) 0.13202(9) 0.0772(13) Uani 1 1 d G
C299 C 0.88401(19) 1.2940(2) 0.12158(12) 0.0772(13) Uani 1 1 d G
H29G H 0.8612 1.2751 0.1345 0.093 Uiso 1 1 calc R
C300 C 0.87046(16) 1.2986(2) 0.09228(14) 0.0772(13) Uani 1 1 d G
H30B H 0.8384 1.2829 0.0852 0.093 Uiso 1 1 calc R
C301 C 0.9039(2) 1.3263(2) 0.07342(9) 0.0772(13) Uani 1 1 d G
C302 C 0.9508(2) 1.3494(2) 0.08386(12) 0.0772(13) Uani 1 1 d G
H30C H 0.9737 1.3683 0.0710 0.093 Uiso 1 1 calc R
C303 C 0.96437(15) 1.3448(2) 0.11316(14) 0.0772(13) Uani 1 1 d G
H30D H 0.9965 1.3606 0.1203 0.093 Uiso 1 1 calc R
C304 C 0.8883(4) 1.3305(4) 0.0457(2) 0.0772(13) Uani 1 1 d .
C305 C 0.5934(3) 0.9425(3) 0.2769(2) 0.0511(11) Uani 1 1 d .
C306 C 0.56528(19) 0.9702(2) 0.29185(12) 0.0659(13) Uani 1 1 d G
C307 C 0.5576(2) 0.96365(18) 0.32186(12) 0.0659(13) Uani 1 1 d G
H30E H 0.5706 0.9409 0.3321 0.079 Uiso 1 1 calc R
C308 C 0.5310(2) 0.9903(2) 0.33692(8) 0.0659(13) Uani 1 1 d G
H30F H 0.5258 0.9859 0.3574 0.079 Uiso 1 1 calc R
C309 C 0.51205(19) 1.0236(2) 0.32197(12) 0.0659(13) Uani 1 1 d G
C310 C 0.5197(2) 1.03010(18) 0.29196(12) 0.0659(13) Uani 1 1 d G
H31A H 0.5067 1.0528 0.2817 0.079 Uiso 1 1 calc R
C311 C 0.5463(2) 1.0034(2) 0.27690(8) 0.0659(13) Uani 1 1 d G
H31B H 0.5515 1.0079 0.2564 0.079 Uiso 1 1 calc R
C312 C 0.48161(17) 1.05132(16) 0.33835(11) 0.0454(7) Uani 1 1 d G
C313 C 0.48410(16) 1.05533(16) 0.36903(11) 0.0454(7) Uani 1 1 d G
H31C H 0.5034 1.0389 0.3800 0.055 Uiso 1 1 calc R
C314 C 0.45835(18) 1.08340(18) 0.38360(8) 0.0454(7) Uani 1 1 d G
H31D H 0.4600 1.0861 0.4046 0.055 Uiso 1 1 calc R
C315 C 0.43011(17) 1.10746(16) 0.36749(12) 0.0454(7) Uani 1 1 d G
C316 C 0.42762(17) 1.10345(17) 0.33681(11) 0.0454(7) Uani 1 1 d G
C317 C 0.45337(18) 1.07538(18) 0.32224(8) 0.0454(7) Uani 1 1 d G
H31E H 0.4517 1.0726 0.3013 0.055 Uiso 1 1 calc R
C318 C 0.38384(18) 1.15498(19) 0.35163(9) 0.0454(7) Uani 1 1 d G
C319 C 0.39791(16) 1.13418(16) 0.32650(13) 0.0454(7) Uani 1 1 d G
C320 C 0.38305(18) 1.14545(17) 0.29866(10) 0.0454(7) Uani 1 1 d G
H32B H 0.3927 1.1312 0.2815 0.055 Uiso 1 1 calc R
C321 C 0.35414(18) 1.17752(19) 0.29594(9) 0.0454(7) Uani 1 1 d G
C322 C 0.34007(16) 1.19832(16) 0.32108(12) 0.0454(7) Uani 1 1 d G
H32C H 0.3203 1.2202 0.3192 0.055 Uiso 1 1 calc R
C323 C 0.35492(17) 1.18706(17) 0.34892(9) 0.0454(7) Uani 1 1 d G
H32D H 0.3453 1.2013 0.3661 0.055 Uiso 1 1 calc R
C324 C 0.3384(2) 1.1904(2) 0.26666(9) 0.0566(11) Uani 1 1 d G
C325 C 0.33651(19) 1.15937(15) 0.24243(12) 0.0566(11) Uani 1 1 d G
H32E H 0.3436 1.1291 0.2450 0.068 Uiso 1 1 calc R
C326 C 0.32425(18) 1.17265(18) 0.21449(10) 0.0566(11) Uani 1 1 d G
H32F H 0.3230 1.1514 0.1979 0.068 Uiso 1 1 calc R
C327 C 0.3139(2) 1.2170(2) 0.21079(9) 0.0566(11) Uani 1 1 d G
C328 C 0.31575(18) 1.24799(15) 0.23502(13) 0.0566(11) Uani 1 1 d G
H32G H 0.3087 1.2783 0.2325 0.068 Uiso 1 1 calc R
C329 C 0.32801(19) 1.23471(18) 0.26296(10) 0.0566(11) Uani 1 1 d G
H32H H 0.3293 1.2559 0.2795 0.068 Uiso 1 1 calc R
C330 C 0.3028(3) 1.2338(3) 0.1827(2) 0.0566(11) Uani 1 1 d .
C331 C 0.0845(4) 0.7047(4) 0.0356(3) 0.0931(15) Uani 1 1 d D
C332 C 0.0547(2) 0.7376(2) 0.04675(15) 0.0931(15) Uani 1 1 d GD
C333 C 0.06864(17) 0.7870(2) 0.04181(14) 0.0931(15) Uani 1 1 d G
H33B H 0.0996 0.8013 0.0339 0.112 Uiso 1 1 calc R
C334 C 0.0373(2) 0.81533(16) 0.04846(15) 0.0931(15) Uani 1 1 d G
H33C H 0.0468 0.8491 0.0451 0.112 Uiso 1 1 calc R
C335 C -0.0080(2) 0.7943(2) 0.06007(15) 0.0931(15) Uani 1 1 d G
C336 C -0.02188(17) 0.7450(2) 0.06501(14) 0.0931(15) Uani 1 1 d G
H33D H -0.0528 0.7307 0.0729 0.112 Uiso 1 1 calc R
C337 C 0.0095(2) 0.71662(16) 0.05835(15) 0.0931(15) Uani 1 1 d G
H33E H 0.0000 0.6829 0.0617 0.112 Uiso 1 1 calc R
C338 C -0.0381(2) 0.8269(3) 0.07097(15) 0.093(4) Uani 1 1 d G
C339 C -0.01693(17) 0.8743(3) 0.08071(15) 0.0915(17) Uani 1 1 d G
H33F H 0.0174 0.8872 0.0802 0.110 Uiso 1 1 calc R
C340 C -0.0460(3) 0.90268(17) 0.09118(15) 0.0915(17) Uani 1 1 d G
C341 C -0.0963(3) 0.8838(2) 0.09192(15) 0.0915(17) Uani 1 1 d G
C342 C -0.11750(17) 0.8364(3) 0.08219(15) 0.0915(17) Uani 1 1 d G
H34A H -0.1519 0.8235 0.0827 0.110 Uiso 1 1 calc R
C343 C -0.0884(3) 0.80801(17) 0.07171(14) 0.0915(17) Uani 1 1 d G
H34B H -0.1029 0.7757 0.0651 0.110 Uiso 1 1 calc R
C344 C -0.0355(3) 0.95090(18) 0.10403(15) 0.0996(17) Uani 1 1 d G
C345 C -0.0794(2) 0.9604(2) 0.11106(16) 0.0996(17) Uani 1 1 d G
C346 C -0.07990(19) 1.0058(3) 0.12221(15) 0.0996(17) Uani 1 1 d G
H34C H -0.1099 1.0123 0.1270 0.119 Uiso 1 1 calc R
C347 C -0.0364(3) 1.04167(18) 0.12632(15) 0.0996(17) Uani 1 1 d G
H34D H -0.0367 1.0727 0.1339 0.119 Uiso 1 1 calc R
C348 C 0.00755(19) 1.0322(2) 0.11928(15) 0.0996(17) Uani 1 1 d G
C349 C 0.0080(2) 0.9868(3) 0.10813(15) 0.0996(17) Uani 1 1 d G
H34E H 0.0381 0.9803 0.1033 0.119 Uiso 1 1 calc R
C350 C 0.05732(18) 1.07161(19) 0.12351(15) 0.0916(15) Uani 1 1 d G
C351 C 0.0961(2) 1.06840(19) 0.10620(13) 0.0916(15) Uani 1 1 d G
H35B H 0.0925 1.0419 0.0926 0.110 Uiso 1 1 calc R
C352 C 0.14010(19) 1.1039(2) 0.10875(13) 0.0916(15) Uani 1 1 d G
H35C H 0.1666 1.1017 0.0969 0.110 Uiso 1 1 calc R
C353 C 0.14530(18) 1.1427(2) 0.12861(15) 0.0916(15) Uani 1 1 d G
C354 C 0.1065(2) 1.14588(19) 0.14593(13) 0.0916(15) Uani 1 1 d G
H35D H 0.1101 1.1724 0.1595 0.110 Uiso 1 1 calc R
C355 C 0.06252(19) 1.1103(2) 0.14338(13) 0.0916(15) Uani 1 1 d G
H35E H 0.0360 1.1125 0.1552 0.110 Uiso 1 1 calc R
C356 C 0.1889(4) 1.1786(4) 0.1286(3) 0.0916(15) Uani 1 1 d .
O25A O -0.0614(2) 0.6096(2) 0.32297(14) 0.100(2) Uani 1 1 d .
O27A O 0.1482(2) 0.3060(2) 0.40173(14) 0.083(2) Uani 1 1 d .
O29A O -0.24897(14) 0.2297(2) 0.52241(17) 0.141(3) Uani 1 1 d D
O30A O -0.46946(10) 0.05569(14) 0.50633(13) 0.074(2) Uani 1 1 d D
O25B O 0.6088(2) 0.9282(3) 0.18058(14) 0.105(3) Uani 1 1 d .
O28B O 0.03235(14) 0.55323(17) 0.01489(15) 0.123(3) Uani 1 1 d D
O29B O 0.6605(3) 0.8098(2) -0.09249(14) 0.101(3) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 '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
O5A Mo1A Mo2A 88.54(16) . .
O5A Mo1A O17A 178.0(2) . .
Mo2A Mo1A O17A 91.70(16) . .
O5A Mo1A O1A 92.8(2) . .
Mo2A Mo1A O1A 90.78(16) . .
O17A Mo1A O1A 89.2(2) . .
O5A Mo1A O13A 87.1(2) . .
Mo2A Mo1A O13A 90.59(16) . .
O17A Mo1A O13A 90.9(2) . .
O1A Mo1A O13A 178.6(2) . .
O5A Mo1A O25A 87.3(2) . .
Mo2A Mo1A O25A 175.70(17) . .
O17A Mo1A O25A 92.5(2) . .
O1A Mo1A O25A 88.3(2) . .
O13A Mo1A O25A 90.3(2) . .
O6A Mo2A O2A 91.8(2) . .
O6A Mo2A O14A 86.9(2) . .
O2A Mo2A O14A 175.2(2) . .
O6A Mo2A O18A 174.7(2) . .
O2A Mo2A O18A 90.3(2) . .
O14A Mo2A O18A 90.7(2) . .
O6A Mo2A Mo1A 94.24(17) . .
O2A Mo2A Mo1A 92.13(16) . .
O14A Mo2A Mo1A 92.52(15) . .
O18A Mo2A Mo1A 90.53(16) . .
O15A Mo3A O3A 177.1(2) 2_566 .
O15A Mo3A O21A 89.1(2) 2_566 .
O3A Mo3A O21A 89.3(2) . .
O15A Mo3A Mo4A 91.16(15) 2_566 .
O3A Mo3A Mo4A 91.33(15) . .
O21A Mo3A Mo4A 91.51(12) . .
O15A Mo3A O11A 90.8(2) 2_566 .
O3A Mo3A O11A 90.7(2) . .
O21A Mo3A O11A 177.58(19) . .
Mo4A Mo3A O11A 90.92(15) . .
O15A Mo3A O27A 89.0(2) 2_566 .
O3A Mo3A O27A 88.5(2) . .
O21A Mo3A O27A 88.04(18) . .
Mo4A Mo3A O27A 179.53(17) . .
O11A Mo3A O27A 89.5(2) . .
O22A Mo4A O16A 88.5(2) . 2_566
O22A Mo4A O4A 87.9(2) . .
O16A Mo4A O4A 174.3(2) 2_566 .
O22A Mo4A Mo3A 93.29(12) . .
O16A Mo4A Mo3A 92.58(15) 2_566 .
O4A Mo4A Mo3A 91.96(15) . .
O22A Mo4A O12A 174.25(19) . .
O16A Mo4A O12A 90.8(2) 2_566 .
O4A Mo4A O12A 92.4(2) . .
Mo3A Mo4A O12A 92.44(15) . .
O7A Mo5A Mo6A 91.90(17) . .
O7A Mo5A O19A 177.5(3) . 2_566
Mo6A Mo5A O19A 90.52(18) . 2_566
O7A Mo5A O23A 91.8(2) . 2_566
Mo6A Mo5A O23A 89.88(17) . 2_566
O19A Mo5A O23A 87.5(2) 2_566 2_566
O7A Mo5A O9A 91.1(2) . .
Mo6A Mo5A O9A 91.28(16) . .
O19A Mo5A O9A 89.6(2) 2_566 .
O23A Mo5A O9A 176.9(2) 2_566 .
O7A Mo5A O29A 90.6(3) . .
Mo6A Mo5A O29A 177.4(2) . .
O19A Mo5A O29A 86.9(3) 2_566 .
O23A Mo5A O29A 90.5(2) 2_566 .
O9A Mo5A O29A 88.2(2) . .
O20A Mo6A O24A 89.0(2) 2_566 2_566
O20A Mo6A Mo5A 92.63(19) 2_566 .
O24A Mo6A Mo5A 91.46(18) 2_566 .
O20A Mo6A O8A 175.7(3) 2_566 .
O24A Mo6A O8A 90.4(2) 2_566 .
Mo5A Mo6A O8A 91.60(17) . .
O20A Mo6A O10A 90.5(2) 2_566 .
O24A Mo6A O10A 177.6(2) 2_566 .
Mo5A Mo6A O10A 90.91(16) . .
O8A Mo6A O10A 89.9(2) . .
O20A Mo6A O30A 89.9(2) 2_566 .
O24A Mo6A O30A 85.1(2) 2_566 .
Mo5A Mo6A O30A 175.66(14) . .
O8A Mo6A O30A 85.9(2) . .
O10A Mo6A O30A 92.6(2) . .
C1 O1A Mo1A 119.6(5) . .
C1 O2A Mo2A 120.1(5) . .
C26 O3A Mo3A 115.7(5) . .
C26 O4A Mo4A 116.0(6) . .
C27 O5A Mo1A 118.4(4) . .
C27 O6A Mo2A 118.7(5) . .
C52 O7A Mo5A 115.9(6) . .
C52 O8A Mo6A 116.6(7) . .
C53 O9A Mo5A 121.3(6) . .
C53 O10A Mo6A 120.2(6) . .
C78 O11A Mo3A 117.3(6) . .
C78 O12A Mo4A 116.3(6) . .
C79 O13A Mo1A 119.3(5) . .
C79 O14A Mo2A 119.4(5) . .
C104 O15A Mo3A 118.8(5) . 2_566
C104 O16A Mo4A 117.6(5) . 2_566
C105 O17A Mo1A 123.4(6) . .
C105 O18A Mo2A 125.6(6) . .
C130 O19A Mo5A 119.3(7) . 2_566
C130 O20A Mo6A 116.4(7) . 2_566
C131 O21A Mo3A 116.2(3) . .
C131 O22A Mo4A 116.3(3) . .
C156 O23A Mo5A 118.5(6) . 2_566
C156 O24A Mo6A 120.2(7) . 2_566
C11 N1A C19 107.1(5) . .
C11 N1A H1AA 126.4 . .
C19 N1A H1AA 126.4 . .
C45 N2A C37 104.5(6) . .
C45 N2A H2AA 127.8 . .
C37 N2A H2AA 127.8 . .
C71 N3A C63 108.7(6) . .
C71 N3A H3AA 125.6 . .
C63 N3A H3AA 125.6 . .
C97 N4A C89 108.7(5) . .
C97 N4A H4AA 125.7 . .
C89 N4A H4AA 125.7 . .
C118 N5A C115 106.3(7) . .
C118 N5A H5AA 126.9 . .
C115 N5A H5AA 126.9 . .
C145 N6A C141 106.0(6) . .
C145 N6A H6AA 127.0 . .
C141 N6A H6AA 127.0 . .
O1A C1 O2A 117.3(8) . .
O1A C1 C2 122.6(8) . .
O2A C1 C2 119.9(8) . .
C3 C2 C7 120.0 . .
C3 C2 C1 119.4(5) . .
C7 C2 C1 120.5(5) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 120.50 . .
C4 C5 C8 119.4 . .
C5 C6 C7 120.0 . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C9 C8 C13 120.0 . .
C9 C8 C5 120.0 . .
C13 C8 C5 119.7 . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
N1A C11 C12 110.9(5) . .
N1A C11 C10 128.8(5) . .
C12 C11 C10 120.0 . .
C14 C12 C11 107.0 . .
C14 C12 C13 132.7 . .
C11 C12 C13 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
C12 C14 C15 133.6 . .
C12 C14 C19 106.3 . .
C15 C14 C19 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 C20 122.6 . .
C17 C16 C20 117.3 . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 N1A 131.4(5) . .
C14 C19 N1A 108.6(5) . .
C21 C20 C25 120.0 . .
C21 C20 C16 118.8 . .
C25 C20 C16 121.1 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 C26 117.3(5) . .
C22 C23 C26 122.4(5) . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25A 120.0 . .
C20 C25 H25A 120.0 . .
O4A C26 O3A 124.6(8) . .
O4A C26 C23 119.1(8) . .
O3A C26 C23 116.3(7) . .
O6A C27 O5A 120.1(5) . .
O6A C27 C28 126.1(8) . .
O5A C27 C28 113.0(7) . .
C29 C28 C33 120.0 . .
C29 C28 C27 114.6(6) . .
C33 C28 C27 124.7(6) . .
C30 C29 C28 120.0 . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 C34 117.1 . .
C32 C31 C34 122.9 . .
C33 C32 C31 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33A 120.0 . .
C28 C33 H33A 120.0 . .
C35 C34 C39 120.0 . .
C35 C34 C31 120.9 . .
C39 C34 C31 119.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 N2A 110.8(6) . .
C36 C37 N2A 129.0(6) . .
C37 C38 C39 120.0 . .
C37 C38 C40 106.1 . .
C39 C38 C40 133.9 . .
C38 C39 C34 120.0 . .
C38 C39 H39A 120.0 . .
C34 C39 H39A 120.0 . .
C41 C40 C45 120.0 . .
C41 C40 C38 133.0 . .
C45 C40 C38 107.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 C46 117.8 . .
C41 C42 C46 122.1 . .
C42 C43 C44 120.0 . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44A 120.0 . .
C45 C44 H44A 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 N2A 128.4(6) . .
C40 C45 N2A 111.5(6) . .
C47 C46 C51 120.0 . .
C47 C46 C42 121.2 . .
C51 C46 C42 118.7 . .
C48 C47 C46 120.0 . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 C52 119.3(7) . .
C50 C49 C52 120.4(7) . .
C51 C50 C49 120.0 . .
C51 C50 H50A 120.0 . .
C49 C50 H50A 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51A 120.0 . .
C46 C51 H51A 120.0 . .
O8A C52 O7A 123.9(11) . .
O8A C52 C49 115.9(9) . .
O7A C52 C49 120.1(10) . .
O9A C53 O10A 116.1(9) . .
O9A C53 C54 126.9(9) . .
O10A C53 C54 117.0(9) . .
C53 C54 C55 118.0(6) . .
C53 C54 C59 121.9(6) . .
C55 C54 C59 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56A 120.0 . .
C57 C56 H56A 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 C60 120.8 . .
C56 C57 C60 119.2 . .
C57 C58 C59 120.0 . .
C57 C58 H58A 120.0 . .
C59 C58 H58A 120.0 . .
C58 C59 C54 120.0 . .
C58 C59 H59A 120.0 . .
C54 C59 H59A 120.0 . .
C61 C60 C65 120.0 . .
C61 C60 C57 118.2 . .
C65 C60 C57 121.6 . .
C62 C61 C60 120.0 . .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62A 120.0 . .
C61 C62 H62A 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 N3A 133.3(7) . .
C64 C63 N3A 106.6(7) . .
C65 C64 C63 120.0 . .
C65 C64 C66 130.6 . .
C63 C64 C66 109.4 . .
C64 C65 C60 120.0 . .
C64 C65 H65A 120.0 . .
C60 C65 H65A 120.0 . .
C67 C66 C71 120.0 . .
C67 C66 C64 133.9 . .
C71 C66 C64 105.7 . .
C68 C67 C66 120.0 . .
C68 C67 H67A 120.0 . .
C66 C67 H67A 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 C72 120.3 . .
C69 C68 C72 119.6 . .
C70 C69 C68 120.0 . .
C70 C69 H69A 120.0 . .
C68 C69 H69A 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70A 120.0 . .
C71 C70 H70A 120.0 . .
N3A C71 C70 130.2(6) . .
N3A C71 C66 109.5(6) . .
C70 C71 C66 120.0 . .
C73 C72 C77 120.0 . .
C73 C72 C68 122.4 . .
C77 C72 C68 117.6 . .
C74 C73 C72 120.0 . .
C74 C73 H73A 120.0 . .
C72 C73 H73A 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74A 120.0 . .
C75 C74 H74A 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 C78 120.4(6) . .
C74 C75 C78 119.6(6) . .
C75 C76 C77 120.0 . .
C75 C76 H76A 120.0 . .
C77 C76 H76A 120.0 . .
C76 C77 C72 120.0 . .
C76 C77 H77A 120.0 . .
C72 C77 H77A 120.0 . .
O12A C78 O11A 123.0(9) . .
O12A C78 C75 117.6(8) . .
O11A C78 C75 119.3(8) . .
O14A C79 O13A 117.8(7) . .
O14A C79 C80 120.7(7) . .
O13A C79 C80 121.4(8) . .
C81 C80 C85 120.0 . .
C81 C80 C79 121.6(5) . .
C85 C80 C79 118.3(5) . .
C80 C81 C82 120.0 . .
C80 C81 H81A 120.0 . .
C82 C81 H81A 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 H82A 120.0 . .
C81 C82 H82A 120.0 . .
C84 C83 C82 120.0 . .
C84 C83 C86 119.5 . .
C82 C83 C86 120.4 . .
C83 C84 C85 120.0 . .
C83 C84 H84A 120.0 . .
C85 C84 H84A 120.0 . .
C84 C85 C80 120.0 . .
C84 C85 H85A 120.0 . .
C80 C85 H85A 120.0 . .
C87 C86 C91 120.0 . .
C87 C86 C83 120.3 . .
C91 C86 C83 119.7 . .
C88 C87 C86 120.0 . .
C88 C87 H87A 120.0 . .
C86 C87 H87A 120.0 . .
C89 C88 C87 120.0 . .
C89 C88 H88A 120.0 . .
C87 C88 H88A 120.0 . .
N4A C89 C88 132.0(5) . .
N4A C89 C90 107.9(5) . .
C88 C89 C90 120.0 . .
C89 C90 C91 120.0 . .
C89 C90 C92 108.1 . .
C91 C90 C92 131.9 . .
C90 C91 C86 120.0 . .
C90 C91 H91A 120.0 . .
C86 C91 H91A 120.0 . .
C93 C92 C97 120.0 . .
C93 C92 C90 134.8 . .
C97 C92 C90 105.0 . .
C94 C93 C92 120.0 . .
C94 C93 H93A 120.0 . .
C92 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 C98 118.4 . .
C93 C94 C98 121.6 . .
C94 C95 C96 120.0 . .
C94 C95 H95A 120.0 . .
C96 C95 H95A 120.0 . .
C95 C96 C97 120.0 . .
C95 C96 H96A 120.0 . .
C97 C96 H96A 120.0 . .
N4A C97 C96 129.7(5) . .
N4A C97 C92 110.3(5) . .
C96 C97 C92 120.0 . .
C99 C98 C103 120.0 . .
C99 C98 C94 118.4 . .
C103 C98 C94 121.6 . .
C98 C99 C100 120.0 . .
C98 C99 H99A 120.0 . .
C100 C99 H99A 120.0 . .
C101 C100 C99 120.0 . .
C101 C100 H10B 120.0 . .
C99 C100 H10B 120.0 . .
C100 C101 C102 120.0 . .
C100 C101 C104 120.6(5) . .
C102 C101 C104 119.3(5) . .
C103 C102 C101 120.0 . .
C103 C102 H10C 120.0 . .
C101 C102 H10C 120.0 . .
C102 C103 C98 120.0 . .
C102 C103 H10D 120.0 . .
C98 C103 H10D 120.0 . .
O15A C104 O16A 119.8(8) . .
O15A C104 C101 121.8(8) . .
O16A C104 C101 118.4(8) . .
O18A C105 O17A 108.7(8) . .
O18A C105 C106 123.5(10) . .
O17A C105 C106 127.5(9) . .
C105 C106 C107 117.1(7) . .
C105 C106 C111 122.8(7) . .
C107 C106 C111 120.0 . .
C108 C107 C106 120.0 . .
C108 C107 H10E 120.0 . .
C106 C107 H10E 120.0 . .
C107 C108 C109 120.0 . .
C107 C108 H10F 120.0 . .
C109 C108 H10F 120.0 . .
C110 C109 C108 120.0 . .
C110 C109 C112 121.7 . .
C108 C109 C112 117.9 . .
C109 C110 C111 120.0 . .
C109 C110 H11A 120.0 . .
C111 C110 H11A 120.0 . .
C110 C111 C106 120.0 . .
C110 C111 H11B 120.0 . .
C106 C111 H11B 120.0 . .
C113 C112 C117 120.0 . .
C113 C112 C109 122.4 . .
C117 C112 C109 117.6 . .
C112 C113 C114 120.0 . .
C112 C113 H11C 120.0 . .
C114 C113 H11C 120.0 . .
C115 C114 C113 120.0 . .
C115 C114 H11D 120.0 . .
C113 C114 H11D 120.0 . .
C114 C115 C116 120.0 . .
C114 C115 N5A 131.2(6) . .
C116 C115 N5A 108.7(6) . .
C123 C116 C117 132.8 . .
C123 C116 C115 107.2 . .
C117 C116 C115 120.0 . .
C116 C117 C112 120.0 . .
C116 C117 H11E 120.0 . .
C112 C117 H11E 120.0 . .
N5A C118 C119 130.0(6) . .
N5A C118 C123 110.0(6) . .
C119 C118 C123 120.0 . .
C118 C119 C120 120.0 . .
C118 C119 H11F 120.0 . .
C120 C119 H11F 120.0 . .
C121 C120 C119 120.0 . .
C121 C120 H12A 120.0 . .
C119 C120 H12A 120.0 . .
C120 C121 C122 120.0 . .
C120 C121 C124 122.6 . .
C122 C121 C124 117.3 . .
C121 C122 C123 120.0 . .
C121 C122 H12B 120.0 . .
C123 C122 H12B 120.0 . .
C116 C123 C122 132.0 . .
C116 C123 C118 107.7 . .
C122 C123 C118 120.0 . .
C125 C124 C129 120.0 . .
C125 C124 C121 120.5 . .
C129 C124 C121 119.3 . .
C126 C125 C124 120.0 . .
C126 C125 H12C 120.0 . .
C124 C125 H12C 120.0 . .
C125 C126 C127 120.0 . .
C125 C126 H12D 120.0 . .
C127 C126 H12D 120.0 . .
C128 C127 C126 120.0 . .
C128 C127 C130 123.5(6) . .
C126 C127 C130 116.4(6) . .
C129 C128 C127 120.0 . .
C129 C128 H12E 120.0 . .
C127 C128 H12E 120.0 . .
C128 C129 C124 120.0 . .
C128 C129 H12F 120.0 . .
C124 C129 H12F 120.0 . .
O19A C130 O20A 121.1(12) . .
O19A C130 C127 123.1(10) . .
O20A C130 C127 115.4(9) . .
O21A C131 O22A 122.7(4) . .
O21A C131 C132 119.9(5) . .
O22A C131 C132 117.3(5) . .
C133 C132 C137 120.0 . .
C133 C132 C131 120.5(4) . .
C137 C132 C131 119.5(4) . .
C134 C133 C132 120.0 . .
C134 C133 H13B 120.0 . .
C132 C133 H13B 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 H13C 120.0 . .
C133 C134 H13C 120.0 . .
C134 C135 C136 120.0 . .
C134 C135 C138 118.4 . .
C136 C135 C138 121.6 . .
C135 C136 C137 120.0 . .
C135 C136 H13D 120.0 . .
C137 C136 H13D 120.0 . .
C136 C137 C132 120.0 . .
C136 C137 H13E 120.0 . .
C132 C137 H13E 120.0 . .
C139 C138 C143 120.0 . .
C139 C138 C135 117.8 . .
C143 C138 C135 122.2 . .
C140 C139 C138 120.0 . .
C140 C139 H13F 120.0 . .
C138 C139 H13F 120.0 . .
C139 C140 C141 120.0 . .
C139 C140 H14A 120.0 . .
C141 C140 H14A 120.0 . .
C140 C141 C142 120.0 . .
C140 C141 N6A 131.2(5) . .
C142 C141 N6A 108.8(5) . .
C141 C142 C143 120.0 . .
C141 C142 C144 106.2 . .
C143 C142 C144 133.7 . .
C142 C143 C138 120.0 . .
C142 C143 H14B 120.0 . .
C138 C143 H14B 120.0 . .
C145 C144 C149 120.0 . .
C145 C144 C142 107.5 . .
C149 C144 C142 132.4 . .
N6A C145 C144 111.0(5) . .
N6A C145 C146 128.9(5) . .
C144 C145 C146 120.0 . .
C145 C146 C147 120.0 . .
C145 C146 H14C 120.0 . .
C147 C146 H14C 120.0 . .
C148 C147 C146 120.0 . .
C148 C147 H14D 120.0 . .
C146 C147 H14D 120.0 . .
C149 C148 C147 120.0 . .
C149 C148 C150 118.8 . .
C147 C148 C150 121.2 . .
C148 C149 C144 120.0 . .
C148 C149 H14E 120.0 . .
C144 C149 H14E 120.0 . .
C151 C150 C155 120.0 . .
C151 C150 C148 118.7 . .
C155 C150 C148 121.2 . .
C152 C151 C150 120.0 . .
C152 C151 H15B 120.0 . .
C150 C151 H15B 120.0 . .
C151 C152 C153 120.0 . .
C151 C152 H15C 120.0 . .
C153 C152 H15C 120.0 . .
C152 C153 C154 120.0 . .
C152 C153 C156 118.2(6) . .
C154 C153 C156 121.8(6) . .
C155 C154 C153 120.0 . .
C155 C154 H15D 120.0 . .
C153 C154 H15D 120.0 . .
C154 C155 C150 120.0 . .
C154 C155 H15E 120.0 . .
C150 C155 H15E 120.0 . .
O24A C156 O23A 119.9(10) . .
O24A C156 C153 124.1(9) . .
O23A C156 C153 115.6(9) . .
O1B Mo1B O9B 91.1(2) . .
O1B Mo1B Mo2B 91.94(16) . .
O9B Mo1B Mo2B 90.81(15) . .
O1B Mo1B O13B 177.2(2) . .
O9B Mo1B O13B 90.7(2) . .
Mo2B Mo1B O13B 90.24(16) . .
O1B Mo1B O17B 89.5(2) . .
O9B Mo1B O17B 178.0(2) . .
Mo2B Mo1B O17B 91.12(15) . .
O13B Mo1B O17B 88.7(2) . .
O1B Mo1B O25B 87.3(2) . .
O9B Mo1B O25B 91.4(2) . .
Mo2B Mo1B O25B 177.72(17) . .
O13B Mo1B O25B 90.4(2) . .
O17B Mo1B O25B 86.7(2) . .
O2B Mo2B O18B 87.6(2) . .
O2B Mo2B O14B 175.1(2) . .
O18B Mo2B O14B 90.4(2) . .
O2B Mo2B O10B 89.8(2) . .
O18B Mo2B O10B 174.1(2) . .
O14B Mo2B O10B 91.8(2) . .
O2B Mo2B Mo1B 91.71(16) . .
O18B Mo2B Mo1B 92.38(16) . .
O14B Mo2B Mo1B 92.81(16) . .
O10B Mo2B Mo1B 93.02(16) . .
O5B Mo3B O3B 88.7(3) . .
O5B Mo3B O21B 179.0(3) . .
O3B Mo3B O21B 90.8(3) . .
O5B Mo3B Mo4B 91.03(19) . .
O3B Mo3B Mo4B 92.31(18) . .
O21B Mo3B Mo4B 89.86(18) . .
O5B Mo3B O15B 92.0(3) . 2_675
O3B Mo3B O15B 176.8(3) . 2_675
O21B Mo3B O15B 88.5(3) . 2_675
Mo4B Mo3B O15B 90.81(18) . 2_675
O22B Mo4B O16B 88.5(2) . 2_675
O22B Mo4B O6B 176.0(3) . .
O16B Mo4B O6B 93.1(2) 2_675 .
O22B Mo4B Mo3B 92.46(17) . .
O16B Mo4B Mo3B 91.62(18) 2_675 .
O6B Mo4B Mo3B 91.17(19) . .
O22B Mo4B O4B 90.3(2) . .
O16B Mo4B O4B 177.8(3) 2_675 .
O6B Mo4B O4B 88.0(2) . .
Mo3B Mo4B O4B 90.20(17) . .
O22B Mo4B O28B 84.6(2) . .
O16B Mo4B O28B 87.2(2) 2_675 .
O6B Mo4B O28B 91.8(3) . .
Mo3B Mo4B O28B 176.83(18) . .
O4B Mo4B O28B 90.9(2) . .
O19B Mo5B O7B 91.9(3) 2_675 .
O19B Mo5B O23B 89.9(2) 2_675 2_675
O7B Mo5B O23B 177.3(3) . 2_675
O19B Mo5B Mo6B 90.26(16) 2_675 .
O7B Mo5B Mo6B 90.60(19) . .
O23B Mo5B Mo6B 91.44(16) 2_675 .
O19B Mo5B O11B 178.6(2) 2_675 .
O7B Mo5B O11B 88.8(3) . .
O23B Mo5B O11B 89.4(2) 2_675 .
Mo6B Mo5B O11B 90.98(15) . .
O19B Mo5B O29B 90.0(2) 2_675 .
O7B Mo5B O29B 84.3(3) . .
O23B Mo5B O29B 93.6(2) 2_675 .
Mo6B Mo5B O29B 174.93(18) . .
O11B Mo5B O29B 88.8(2) . .
O8B Mo6B O12B 88.4(3) . .
O8B Mo6B Mo5B 92.33(19) . .
O12B Mo6B Mo5B 92.66(16) . .
O8B Mo6B O24B 176.8(3) . 2_675
O12B Mo6B O24B 89.3(2) . 2_675
Mo5B Mo6B O24B 90.05(17) . 2_675
O8B Mo6B O20B 91.9(3) . 2_675
O12B Mo6B O20B 174.6(2) . 2_675
Mo5B Mo6B O20B 92.69(15) . 2_675
O24B Mo6B O20B 90.1(2) 2_675 2_675
C201 O1B Mo1B 122.4(5) . .
C201 O2B Mo2B 125.5(6) . .
C226 O3B Mo3B 121.6(6) . .
C226 O4B Mo4B 121.8(6) . .
C227 O5B Mo3B 123.1(6) . .
C227 O6B Mo4B 122.0(7) . .
C252 O7B Mo5B 119.7(7) . .
C252 O8B Mo6B 116.3(6) . .
C253 O9B Mo1B 118.4(5) . .
C253 O10B Mo2B 119.0(6) . .
C278 O11B Mo5B 119.7(5) . .
C278 O12B Mo6B 118.0(6) . .
C279 O13B Mo1B 123.3(6) . .
C279 O14B Mo2B 122.5(6) . .
C304 O15B Mo3B 125.4(7) . 2_675
C304 O16B Mo4B 122.4(6) . 2_675
C305 O17B Mo1B 118.1(5) . .
C305 O18B Mo2B 121.1(6) . .
C330 O19B Mo5B 121.9(5) . 2_675
C330 O20B Mo6B 117.8(5) . 2_675
C331 O21B Mo3B 119.6(5) . .
C331 O22B Mo4B 118.4(5) . .
C356 O23B Mo5B 122.6(6) . 2_675
C356 O24B Mo6B 122.0(6) . 2_675
C219 N1B C211 107.9(7) . .
C219 N1B H1BA 126.1 . .
C211 N1B H1BA 126.1 . .
C241 N2B C237 107.9(7) . .
C241 N2B H2BA 126.1 . .
C237 N2B H2BA 126.1 . .
C267 N3B C263 107.3(6) . .
C267 N3B H3BA 126.3 . .
C263 N3B H3BA 126.3 . .
C297 N4B C289 105.8(7) . .
C297 N4B H4BA 127.1 . .
C289 N4B H4BA 127.1 . .
C315 N5B C318 106.9(5) . .
C315 N5B H5BA 126.6 . .
C318 N5B H5BA 126.6 . .
C341 N6B C345 110.0(7) . .
C341 N6B H6BA 125.0 . .
C345 N6B H6BA 125.0 . .
O2B C201 O1B 108.4(8) . .
O2B C201 C202 124.9(8) . .
O1B C201 C202 126.3(8) . .
C203 C202 C207 120.0 . .
C203 C202 C201 121.5(6) . .
C207 C202 C201 118.5(6) . .
C202 C203 C204 120.0 . .
C202 C203 H20A 120.0 . .
C204 C203 H20A 120.0 . .
C205 C204 C203 120.0 . .
C205 C204 H20B 120.0 . .
C203 C204 H20B 120.0 . .
C206 C205 C204 120.0 . .
C206 C205 C208 120.9 . .
C204 C205 C208 119.1 . .
C207 C206 C205 120.0 . .
C207 C206 H20C 120.0 . .
C205 C206 H20C 120.0 . .
C206 C207 C202 120.0 . .
C206 C207 H20D 120.0 . .
C202 C207 H20D 120.0 . .
C209 C208 C213 120.0 . .
C209 C208 C205 119.7 . .
C213 C208 C205 120.3 . .
C210 C209 C208 120.0 . .
C210 C209 H20E 120.0 . .
C208 C209 H20E 120.0 . .
C211 C210 C209 120.0 . .
C211 C210 C214 104.6 . .
C209 C210 C214 135.4 . .
C210 C211 C212 120.0 . .
C210 C211 N1B 110.0(6) . .
C212 C211 N1B 129.9(7) . .
C213 C212 C211 120.0 . .
C213 C212 H21B 120.0 . .
C211 C212 H21B 120.0 . .
C212 C213 C208 120.0 . .
C212 C213 H21C 120.0 . .
C208 C213 H21C 120.0 . .
C215 C214 C219 120.0 . .
C215 C214 C210 131.3 . .
C219 C214 C210 108.7 . .
C216 C215 C214 120.0 . .
C216 C215 H21D 120.0 . .
C214 C215 H21D 120.0 . .
C215 C216 C217 120.0 . .
C215 C216 C220 121.2 . .
C217 C216 C220 118.7 . .
C216 C217 C218 120.0 . .
C216 C217 H21E 120.0 . .
C218 C217 H21E 120.0 . .
C219 C218 C217 120.0 . .
C219 C218 H21F 120.0 . .
C217 C218 H21F 120.0 . .
N1B C219 C218 131.2(6) . .
N1B C219 C214 108.7(6) . .
C218 C219 C214 120.0 . .
C221 C220 C225 120.0 . .
C221 C220 C216 121.9 . .
C225 C220 C216 118.0 . .
C222 C221 C220 120.0 . .
C222 C221 H22B 120.0 . .
C220 C221 H22B 120.0 . .
C221 C222 C223 120.0 . .
C221 C222 H22C 120.0 . .
C223 C222 H22C 120.0 . .
C222 C223 C224 120.0 . .
C222 C223 C226 120.7(7) . .
C224 C223 C226 119.1(7) . .
C223 C224 C225 120.0 . .
C223 C224 H22D 120.0 . .
C225 C224 H22D 120.0 . .
C224 C225 C220 120.0 . .
C224 C225 H22E 120.0 . .
C220 C225 H22E 120.0 . .
O4B C226 O3B 113.2(9) . .
O4B C226 C223 118.6(10) . .
O3B C226 C223 127.5(9) . .
O6B C227 O5B 112.1(10) . .
O6B C227 C228 120.7(11) . .
O5B C227 C228 126.9(10) . .
C229 C228 C233 120.0 . .
C229 C228 C227 124.6(8) . .
C233 C228 C227 114.9(8) . .
C228 C229 C230 120.0 . .
C228 C229 H22F 120.0 . .
C230 C229 H22F 120.0 . .
C229 C230 C231 120.0 . .
C229 C230 H23A 120.0 . .
C231 C230 H23A 120.0 . .
C232 C231 C230 120.0 . .
C232 C231 C234 119.9 . .
C230 C231 C234 119.9 . .
C231 C232 C233 120.0 . .
C231 C232 H23B 120.0 . .
C233 C232 H23B 120.0 . .
C232 C233 C228 120.0 . .
C232 C233 H23C 120.0 . .
C228 C233 H23C 120.0 . .
C235 C234 C239 120.0 . .
C235 C234 C231 119.2 . .
C239 C234 C231 120.8 . .
C234 C235 C236 120.0 . .
C234 C235 H23D 120.0 . .
C236 C235 H23D 120.0 . .
C237 C236 C235 120.0 . .
C237 C236 H23E 120.0 . .
C235 C236 H23E 120.0 . .
C236 C237 C238 120.0 . .
C236 C237 N2B 131.8(6) . .
C238 C237 N2B 108.0(6) . .
C239 C238 C237 120.0 . .
C239 C238 C240 132.2 . .
C237 C238 C240 107.7 . .
C238 C239 C234 120.0 . .
C238 C239 H23F 120.0 . .
C234 C239 H23F 120.0 . .
C241 C240 C245 120.0 . .
C241 C240 C238 107.0 . .
C245 C240 C238 132.9 . .
N2B C241 C242 130.6(6) . .
N2B C241 C240 109.4(6) . .
C242 C241 C240 120.0 . .
C243 C242 C241 120.0 . .
C243 C242 H24B 120.0 . .
C241 C242 H24B 120.0 . .
C244 C243 C242 120.0 . .
C244 C243 H24C 120.0 . .
C242 C243 H24C 120.0 . .
C243 C244 C245 120.0 . .
C243 C244 C246 116.4 . .
C245 C244 C246 122.8 . .
C244 C245 C240 120.0 . .
C244 C245 H24D 120.0 . .
C240 C245 H24D 120.0 . .
C247 C246 C251 120.0 . .
C247 C246 C244 119.2 . .
C251 C246 C244 120.5 . .
C248 C247 C246 120.0 . .
C248 C247 H24E 120.0 . .
C246 C247 H24E 120.0 . .
C247 C248 C249 120.0 . .
C247 C248 H24F 120.0 . .
C249 C248 H24F 120.0 . .
C250 C249 C248 120.0 . .
C250 C249 C252 124.5(7) . .
C248 C249 C252 115.2(7) . .
C249 C250 C251 120.0 . .
C249 C250 H25B 120.0 . .
C251 C250 H25B 120.0 . .
C250 C251 C246 120.0 . .
C250 C251 H25C 120.0 . .
C246 C251 H25C 120.0 . .
O7B C252 O8B 120.9(10) . .
O7B C252 C249 126.1(10) . .
O8B C252 C249 112.7(9) . .
O10B C253 O9B 118.5(8) . .
O10B C253 C254 124.5(8) . .
O9B C253 C254 116.8(8) . .
C255 C254 C259 120.0 . .
C255 C254 C253 123.9(6) . .
C259 C254 C253 116.1(6) . .
C256 C255 C254 120.0 . .
C256 C255 H25D 120.0 . .
C254 C255 H25D 120.0 . .
C255 C256 C257 120.0 . .
C255 C256 H25E 120.0 . .
C257 C256 H25E 120.0 . .
C258 C257 C256 120.0 . .
C258 C257 C260 120.9 . .
C256 C257 C260 118.9 . .
C257 C258 C259 120.0 . .
C257 C258 H25F 120.0 . .
C259 C258 H25F 120.0 . .
C258 C259 C254 120.0 . .
C258 C259 H25G 120.0 . .
C254 C259 H25G 120.0 . .
C261 C260 C265 120.0 . .
C261 C260 C257 122.0 . .
C265 C260 C257 118.0 . .
C262 C261 C260 120.0 . .
C262 C261 H26A 120.0 . .
C260 C261 H26A 120.0 . .
C263 C262 C261 120.0 . .
C263 C262 C266 104.0 . .
C261 C262 C266 135.8 . .
N3B C263 C262 111.2(5) . .
N3B C263 C264 128.8(5) . .
C262 C263 C264 120.0 . .
C265 C264 C263 120.0 . .
C265 C264 H26B 120.0 . .
C263 C264 H26B 120.0 . .
C264 C265 C260 120.0 . .
C264 C265 H26C 120.0 . .
C260 C265 H26C 120.0 . .
C267 C266 C271 120.0 . .
C267 C266 C262 109.1 . .
C271 C266 C262 130.8 . .
N3B C267 C268 131.8(5) . .
N3B C267 C266 108.0(5) . .
C268 C267 C266 120.0 . .
C267 C268 C269 120.0 . .
C267 C268 H26D 120.0 . .
C269 C268 H26D 120.0 . .
C270 C269 C268 120.0 . .
C270 C269 H26E 120.0 . .
C268 C269 H26E 120.0 . .
C271 C270 C269 120.0 . .
C271 C270 C272 120.2 . .
C269 C270 C272 119.3 . .
C270 C271 C266 120.0 . .
C270 C271 H27A 120.0 . .
C266 C271 H27A 120.0 . .
C273 C272 C277 120.0 . .
C273 C272 C270 120.3 . .
C277 C272 C270 119.7 . .
C274 C273 C272 120.0 . .
C274 C273 H27B 120.0 . .
C272 C273 H27B 120.0 . .
C273 C274 C275 120.0 . .
C273 C274 H27C 120.0 . .
C275 C274 H27C 120.0 . .
C276 C275 C274 120.0 . .
C276 C275 C278 119.8(6) . .
C274 C275 C278 120.2(6) . .
C277 C276 C275 120.0 . .
C277 C276 H27D 120.0 . .
C275 C276 H27D 120.0 . .
C276 C277 C272 120.0 . .
C276 C277 H27E 120.0 . .
C272 C277 H27E 120.0 . .
O11B C278 O12B 118.6(8) . .
O11B C278 C275 122.8(8) . .
O12B C278 C275 118.4(9) . .
O13B C279 O14B 111.0(9) . .
O13B C279 C280 121.8(9) . .
O14B C279 C280 127.2(9) . .
C279 C280 C281 121.7(6) . .
C279 C280 C285 118.3(6) . .
C281 C280 C285 120.0 . .
C280 C281 C282 120.0 . .
C280 C281 H28A 120.0 . .
C282 C281 H28A 120.0 . .
C281 C282 C283 120.0 . .
C281 C282 H28B 120.0 . .
C283 C282 H28B 120.0 . .
C284 C283 C282 120.0 . .
C284 C283 C286 121.1 . .
C282 C283 C286 118.9 . .
C283 C284 C285 120.0 . .
C283 C284 H28C 120.0 . .
C285 C284 H28C 120.0 . .
C284 C285 C280 120.0 . .
C284 C285 H28D 120.0 . .
C280 C285 H28D 120.0 . .
C287 C286 C291 120.0 . .
C287 C286 C283 119.0 . .
C291 C286 C283 121.0 . .
C286 C287 C288 120.0 . .
C286 C287 H28E 120.0 . .
C288 C287 H28E 120.0 . .
C287 C288 C289 120.0 . .
C287 C288 C292 134.6 . .
C289 C288 C292 105.4 . .
C290 C289 C288 120.0 . .
C290 C289 N4B 129.0(6) . .
C288 C289 N4B 111.0(6) . .
C291 C290 C289 120.0 . .
C291 C290 H29B 120.0 . .
C289 C290 H29B 120.0 . .
C290 C291 C286 120.0 . .
C290 C291 H29C 120.0 . .
C286 C291 H29C 120.0 . .
C293 C292 C297 120.0 . .
C293 C292 C288 131.5 . .
C297 C292 C288 108.4 . .
C294 C293 C292 120.0 . .
C294 C293 H29D 120.0 . .
C292 C293 H29D 120.0 . .
C295 C294 C293 120.0 . .
C295 C294 C298 119.7 . .
C293 C294 C298 120.3 . .
C294 C295 C296 120.0 . .
C294 C295 H29E 120.0 . .
C296 C295 H29E 120.0 . .
C297 C296 C295 120.0 . .
C297 C296 H29F 120.0 . .
C295 C296 H29F 120.0 . .
C296 C297 C292 120.0 . .
C296 C297 N4B 130.5(6) . .
C292 C297 N4B 109.4(6) . .
C299 C298 C303 120.0 . .
C299 C298 C294 120.0 . .
C303 C298 C294 120.0 . .
C298 C299 C300 120.0 . .
C298 C299 H29G 120.0 . .
C300 C299 H29G 120.0 . .
C301 C300 C299 120.0 . .
C301 C300 H30B 120.0 . .
C299 C300 H30B 120.0 . .
C304 C301 C302 122.7(7) . .
C304 C301 C300 117.2(7) . .
C302 C301 C300 120.0 . .
C303 C302 C301 120.0 . .
C303 C302 H30C 120.0 . .
C301 C302 H30C 120.0 . .
C302 C303 C298 120.0 . .
C302 C303 H30D 120.0 . .
C298 C303 H30D 120.0 . .
O15B C304 C301 132.0(10) . .
O15B C304 O16B 109.5(9) . .
C301 C304 O16B 118.5(9) . .
O18B C305 O17B 116.9(8) . .
O18B C305 C306 123.2(8) . .
O17B C305 C306 119.0(8) . .
C307 C306 C311 120.0 . .
C307 C306 C305 118.8(6) . .
C311 C306 C305 121.2(6) . .
C308 C307 C306 120.0 . .
C308 C307 H30E 120.0 . .
C306 C307 H30E 120.0 . .
C309 C308 C307 120.0 . .
C309 C308 H30F 120.0 . .
C307 C308 H30F 120.0 . .
C308 C309 C310 120.0 . .
C308 C309 C312 119.6 . .
C310 C309 C312 120.3 . .
C311 C310 C309 120.0 . .
C311 C310 H31A 120.0 . .
C309 C310 H31A 120.0 . .
C310 C311 C306 120.0 . .
C310 C311 H31B 120.0 . .
C306 C311 H31B 120.0 . .
C313 C312 C317 120.0 . .
C313 C312 C309 120.7 . .
C317 C312 C309 119.1 . .
C314 C313 C312 120.0 . .
C314 C313 H31C 120.0 . .
C312 C313 H31C 120.0 . .
C313 C314 C315 120.0 . .
C313 C314 H31D 120.0 . .
C315 C314 H31D 120.0 . .
C316 C315 C314 120.0 . .
C316 C315 N5B 109.8(5) . .
C314 C315 N5B 130.1(5) . .
C317 C316 C315 120.0 . .
C317 C316 C319 132.9 . .
C315 C316 C319 107.0 . .
C316 C317 C312 120.0 . .
C316 C317 H31E 120.0 . .
C312 C317 H31E 120.0 . .
C319 C318 C323 120.0 . .
C319 C318 N5B 110.0(5) . .
C323 C318 N5B 130.0(5) . .
C318 C319 C320 120.0 . .
C318 C319 C316 106.2 . .
C320 C319 C316 133.8 . .
C321 C320 C319 120.0 . .
C321 C320 H32B 120.0 . .
C319 C320 H32B 120.0 . .
C320 C321 C322 120.0 . .
C320 C321 C324 121.0 . .
C322 C321 C324 119.0 . .
C323 C322 C321 120.0 . .
C323 C322 H32C 120.0 . .
C321 C322 H32C 120.0 . .
C322 C323 C318 120.0 . .
C322 C323 H32D 120.0 . .
C318 C323 H32D 120.0 . .
C325 C324 C329 120.0 . .
C325 C324 C321 119.9 . .
C329 C324 C321 120.0 . .
C324 C325 C326 120.0 . .
C324 C325 H32E 120.0 . .
C326 C325 H32E 120.0 . .
C327 C326 C325 120.0 . .
C327 C326 H32F 120.0 . .
C325 C326 H32F 120.0 . .
C328 C327 C326 120.0 . .
C328 C327 C330 116.8(6) . .
C326 C327 C330 123.2(6) . .
C327 C328 C329 120.0 . .
C327 C328 H32G 120.0 . .
C329 C328 H32G 120.0 . .
C328 C329 C324 120.0 . .
C328 C329 H32H 120.0 . .
C324 C329 H32H 120.0 . .
O20B C330 O19B 117.2(8) . .
O20B C330 C327 119.5(8) . .
O19B C330 C327 122.5(8) . .
O21B C331 O22B 119.6(5) . .
O21B C331 C332 120.0(9) . .
O22B C331 C332 120.4(9) . .
C333 C332 C337 120.0 . .
C333 C332 C331 121.1(7) . .
C337 C332 C331 118.3(7) . .
C334 C333 C332 120.0 . .
C334 C333 H33B 120.0 . .
C332 C333 H33B 120.0 . .
C333 C334 C335 120.0 . .
C333 C334 H33C 120.0 . .
C335 C334 H33C 120.0 . .
C334 C335 C336 120.0 . .
C334 C335 C338 118.6 . .
C336 C335 C338 120.9 . .
C337 C336 C335 120.0 . .
C337 C336 H33D 120.0 . .
C335 C336 H33D 120.0 . .
C336 C337 C332 120.0 . .
C336 C337 H33E 120.0 . .
C332 C337 H33E 120.0 . .
C339 C338 C343 120.0 . .
C339 C338 C335 121.9 . .
C343 C338 C335 118.0 . .
C340 C339 C338 120.0 . .
C340 C339 H33F 120.0 . .
C338 C339 H33F 120.0 . .
C339 C340 C341 120.0 . .
C339 C340 C344 133.4 . .
C341 C340 C344 106.5 . .
N6B C341 C342 131.4(7) . .
N6B C341 C340 108.5(7) . .
C342 C341 C340 120.0 . .
C343 C342 C341 120.0 . .
C343 C342 H34A 120.0 . .
C341 C342 H34A 120.0 . .
C342 C343 C338 120.0 . .
C342 C343 H34B 120.0 . .
C338 C343 H34B 120.0 . .
C345 C344 C349 120.0 . .
C345 C344 C340 108.1 . .
C349 C344 C340 131.7 . .
C344 C345 C346 120.0 . .
C344 C345 N6B 106.7(7) . .
C346 C345 N6B 133.2(7) . .
C347 C346 C345 120.0 . .
C347 C346 H34C 120.0 . .
C345 C346 H34C 120.0 . .
C346 C347 C348 120.0 . .
C346 C347 H34D 120.0 . .
C348 C347 H34D 120.0 . .
C349 C348 C347 120.0 . .
C349 C348 C350 118.4 . .
C347 C348 C350 121.6 . .
C348 C349 C344 120.0 . .
C348 C349 H34E 120.0 . .
C344 C349 H34E 120.0 . .
C351 C350 C355 120.0 . .
C351 C350 C348 118.9 . .
C355 C350 C348 121.1 . .
C350 C351 C352 120.0 . .
C350 C351 H35B 120.0 . .
C352 C351 H35B 120.0 . .
C353 C352 C351 120.0 . .
C353 C352 H35C 120.0 . .
C351 C352 H35C 120.0 . .
C356 C353 C352 117.1(7) . .
C356 C353 C354 122.8(7) . .
C352 C353 C354 120.0 . .
C355 C354 C353 120.0 . .
C355 C354 H35D 120.0 . .
C353 C354 H35D 120.0 . .
C354 C355 C350 120.0 . .
C354 C355 H35E 120.0 . .
C350 C355 H35E 120.0 . .
O23B C356 O24B 113.9(9) . .
O23B C356 C353 127.4(9) . .
O24B C356 C353 118.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1A O5A 2.032(6) .
Mo1A Mo2A 2.1032(14) .
Mo1A O17A 2.108(5) .
Mo1A O1A 2.114(5) .
Mo1A O13A 2.115(5) .
Mo1A O25A 2.492(6) .
Mo2A O6A 1.964(6) .
Mo2A O2A 2.077(5) .
Mo2A O14A 2.082(5) .
Mo2A O18A 2.093(5) .
Mo3A O15A 2.084(5) 2_566
Mo3A O3A 2.085(5) .
Mo3A O21A 2.102(5) .
Mo3A Mo4A 2.1062(13) .
Mo3A O11A 2.139(5) .
Mo3A O27A 2.481(6) .
Mo4A O22A 2.068(5) .
Mo4A O16A 2.073(5) 2_566
Mo4A O4A 2.093(6) .
Mo4A O12A 2.134(5) .
Mo5A O7A 2.109(6) .
Mo5A Mo6A 2.1157(13) .
Mo5A O19A 2.118(6) 2_566
Mo5A O23A 2.120(6) 2_566
Mo5A O9A 2.135(5) .
Mo5A O29A 2.403(5) .
Mo6A O20A 2.094(6) 2_566
Mo6A O24A 2.107(6) 2_566
Mo6A O8A 2.122(6) .
Mo6A O10A 2.124(5) .
Mo6A O30A 2.404(5) .
O1A C1 1.291(9) .
O2A C1 1.296(9) .
O3A C26 1.283(8) .
O4A C26 1.231(8) .
O5A C27 1.311(9) .
O6A C27 1.225(8) .
O7A C52 1.295(10) .
O8A C52 1.249(10) .
O9A C53 1.258(9) .
O10A C53 1.332(9) .
O11A C78 1.275(9) .
O12A C78 1.264(9) .
O13A C79 1.299(8) .
O14A C79 1.290(8) .
O15A C104 1.287(9) .
O15A Mo3A 2.084(5) 2_566
O16A C104 1.304(9) .
O16A Mo4A 2.073(5) 2_566
O17A C105 1.350(11) .
O18A C105 1.339(10) .
O19A C130 1.239(10) .
O19A Mo5A 2.118(6) 2_566
O20A C130 1.323(10) .
O20A Mo6A 2.094(6) 2_566
O21A C131 1.299(7) .
O22A C131 1.299(7) .
O23A C156 1.297(9) .
O23A Mo5A 2.120(6) 2_566
O24A C156 1.203(10) .
O24A Mo6A 2.107(6) 2_566
N1A C11 1.308(6) .
N1A C19 1.394(6) .
N1A H1AA 0.8800 .
N2A C45 1.391(7) .
N2A C37 1.432(7) .
N2A H2AA 0.8800 .
N3A C71 1.382(7) .
N3A C63 1.400(8) .
N3A H3AA 0.8800 .
N4A C97 1.347(6) .
N4A C89 1.361(6) .
N4A H4AA 0.8800 .
N5A C118 1.357(8) .
N5A C115 1.410(7) .
N5A H5AA 0.8800 .
N6A C145 1.376(7) .
N6A C141 1.484(7) .
N6A H6AA 0.8800 .
C1 C2 1.436(9) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C5 C8 1.48906 .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C12 C14 1.37800 .
C12 C13 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C17 1.3900 .
C16 C20 1.51700 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 C26 1.497(10) .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C27 C28 1.510(8) .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 C34 1.59100 .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C38 C40 1.44000 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 C46 1.55300 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C47 H47A 0.9500 .
C48 C49 1.3900 .
C48 H48A 0.9500 .
C49 C50 1.3900 .
C49 C52 1.466(11) .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C53 C54 1.391(12) .
C54 C55 1.3900 .
C54 C59 1.3900 .
C55 C56 1.3900 .
C55 H55A 0.9500 .
C56 C57 1.3900 .
C56 H56A 0.9500 .
C57 C58 1.3900 .
C57 C60 1.55200 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 C65 1.3900 .
C61 C62 1.3900 .
C61 H61A 0.9500 .
C62 C63 1.3900 .
C62 H62A 0.9500 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C66 1.42400 .
C65 H65A 0.9500 .
C66 C67 1.3900 .
C66 C71 1.3900 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C68 C69 1.3900 .
C68 C72 1.54400 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C70 C71 1.3900 .
C70 H70A 0.9500 .
C72 C73 1.3900 .
C72 C77 1.3900 .
C73 C74 1.3900 .
C73 H73A 0.9500 .
C74 C75 1.3900 .
C74 H74A 0.9500 .
C75 C76 1.3900 .
C75 C78 1.439(11) .
C76 C77 1.3900 .
C76 H76A 0.9500 .
C77 H77A 0.9500 .
C79 C80 1.451(10) .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C81 H81A 0.9500 .
C82 C83 1.3900 .
C82 H82A 0.9500 .
C83 C84 1.3900 .
C83 C86 1.48500 .
C84 C85 1.3900 .
C84 H84A 0.9500 .
C85 H85A 0.9500 .
C86 C87 1.3900 .
C86 C91 1.3900 .
C87 C88 1.3900 .
C87 H87A 0.9500 .
C88 C89 1.3900 .
C88 H88A 0.9500 .
C89 C90 1.3900 .
C90 C91 1.3900 .
C90 C92 1.40600 .
C91 H91A 0.9500 .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 C98 1.53900 .
C95 C96 1.3900 .
C95 H95A 0.9500 .
C96 C97 1.3900 .
C96 H96A 0.9500 .
C98 C99 1.3900 .
C98 C103 1.3900 .
C99 C100 1.3900 .
C99 H99A 0.9500 .
C100 C101 1.3900 .
C100 H10B 0.9500 .
C101 C102 1.3900 .
C101 C104 1.439(10) .
C102 C103 1.3900 .
C102 H10C 0.9500 .
C103 H10D 0.9500 .
C105 C106 1.359(13) .
C106 C107 1.3900 .
C106 C111 1.3900 .
C107 C108 1.3900 .
C107 H10E 0.9500 .
C108 C109 1.3900 .
C108 H10F 0.9500 .
C109 C110 1.3900 .
C109 C112 1.50200 .
C110 C111 1.3900 .
C110 H11A 0.9500 .
C111 H11B 0.9500 .
C112 C113 1.3900 .
C112 C117 1.3900 .
C113 C114 1.3900 .
C113 H11C 0.9500 .
C114 C115 1.3900 .
C114 H11D 0.9500 .
C115 C116 1.3900 .
C116 C123 1.38000 .
C116 C117 1.3900 .
C117 H11E 0.9500 .
C118 C119 1.3900 .
C118 C123 1.3900 .
C119 C120 1.3900 .
C119 H11F 0.9500 .
C120 C121 1.3900 .
C120 H12A 0.9500 .
C121 C122 1.3900 .
C121 C124 1.50000 .
C122 C123 1.3900 .
C122 H12B 0.9500 .
C124 C125 1.3900 .
C124 C129 1.3900 .
C125 C126 1.3900 .
C125 H12C 0.9500 .
C126 C127 1.3900 .
C126 H12D 0.9500 .
C127 C128 1.3900 .
C127 C130 1.482(14) .
C128 C129 1.3900 .
C128 H12E 0.9500 .
C129 H12F 0.9500 .
C131 C132 1.509(7) .
C132 C133 1.3900 .
C132 C137 1.3900 .
C133 C134 1.3900 .
C133 H13B 0.9500 .
C134 C135 1.3900 .
C134 H13C 0.9500 .
C135 C136 1.3900 .
C135 C138 1.45500 .
C136 C137 1.3900 .
C136 H13D 0.9500 .
C137 H13E 0.9500 .
C138 C139 1.3900 .
C138 C143 1.3900 .
C139 C140 1.3900 .
C139 H13F 0.9500 .
C140 C141 1.3900 .
C140 H14A 0.9500 .
C141 C142 1.3900 .
C142 C143 1.3900 .
C142 C144 1.47700 .
C143 H14B 0.9500 .
C144 C145 1.3900 .
C144 C149 1.3900 .
C145 C146 1.3900 .
C146 C147 1.3900 .
C146 H14C 0.9500 .
C147 C148 1.3900 .
C147 H14D 0.9500 .
C148 C149 1.3900 .
C148 C150 1.48500 .
C149 H14E 0.9500 .
C150 C151 1.3900 .
C150 C155 1.3900 .
C151 C152 1.3900 .
C151 H15B 0.9500 .
C152 C153 1.3900 .
C152 H15C 0.9500 .
C153 C154 1.3900 .
C153 C156 1.476(12) .
C154 C155 1.3900 .
C154 H15D 0.9500 .
C155 H15E 0.9500 .
Mo1B O1B 1.987(6) .
Mo1B O9B 2.090(5) .
Mo1B Mo2B 2.0926(14) .
Mo1B O13B 2.111(5) .
Mo1B O17B 2.115(5) .
Mo1B O25B 2.422(6) .
Mo2B O2B 1.951(6) .
Mo2B O18B 2.048(5) .
Mo2B O14B 2.080(5) .
Mo2B O10B 2.087(5) .
Mo3B O5B 2.054(7) .
Mo3B O3B 2.066(6) .
Mo3B O21B 2.093(6) .
Mo3B Mo4B 2.1140(15) .
Mo3B O15B 2.131(6) 2_675
Mo4B O22B 2.061(6) .
Mo4B O16B 2.075(6) 2_675
Mo4B O6B 2.086(7) .
Mo4B O4B 2.119(6) .
Mo4B O28B 2.402(5) .
Mo5B O19B 2.063(5) 2_675
Mo5B O7B 2.082(7) .
Mo5B O23B 2.094(6) 2_675
Mo5B Mo6B 2.1068(13) .
Mo5B O11B 2.112(5) .
Mo5B O29B 2.408(6) .
Mo6B O8B 2.056(6) .
Mo6B O12B 2.093(5) .
Mo6B O24B 2.119(6) 2_675
Mo6B O20B 2.126(5) 2_675
O1B C201 1.384(9) .
O2B C201 1.351(9) .
O3B C226 1.336(10) .
O4B C226 1.307(10) .
O5B C227 1.335(11) .
O6B C227 1.311(11) .
O7B C252 1.211(10) .
O8B C252 1.333(10) .
O9B C253 1.345(9) .
O10B C253 1.252(9) .
O11B C278 1.282(10) .
O12B C278 1.324(9) .
O13B C279 1.336(10) .
O14B C279 1.337(10) .
O15B C304 1.265(10) .
O15B Mo3B 2.131(6) 2_675
O16B C304 1.432(10) .
O16B Mo4B 2.074(6) 2_675
O17B C305 1.313(9) .
O18B C305 1.292(9) .
O19B C330 1.323(9) .
O19B Mo5B 2.063(5) 2_675
O20B C330 1.274(9) .
O20B Mo6B 2.126(5) 2_675
O21B C331 1.265(9) .
O22B C331 1.280(9) .
O23B C356 1.278(10) .
O23B Mo5B 2.094(6) 2_675
O24B C356 1.302(10) .
O24B Mo6B 2.119(6) 2_675
N1B C219 1.372(8) .
N1B C211 1.415(8) .
N1B H1BA 0.8800 .
N2B C241 1.358(7) .
N2B C237 1.391(7) .
N2B H2BA 0.8800 .
N3B C267 1.376(7) .
N3B C263 1.376(7) .
N3B H3BA 0.8800 .
N4B C297 1.408(8) .
N4B C289 1.420(8) .
N4B H4BA 0.8800 .
N5B C315 1.391(6) .
N5B C318 1.402(6) .
N5B H5BA 0.8800 .
N6B C341 1.372(9) .
N6B C345 1.401(8) .
N6B H6BA 0.8800 .
C201 C202 1.405(10) .
C202 C203 1.3900 .
C202 C207 1.3900 .
C203 C204 1.3900 .
C203 H20A 0.9500 .
C204 C205 1.3900 .
C204 H20B 0.9500 .
C205 C206 1.3900 .
C205 C208 1.5115 .
C206 C207 1.3900 .
C206 H20C 0.9500 .
C207 H20D 0.9500 .
C208 C209 1.3900 .
C208 C213 1.3900 .
C209 C210 1.3900 .
C209 H20E 0.9500 .
C210 C211 1.3900 .
C210 C214 1.45800 .
C211 C212 1.3900 .
C212 C213 1.3900 .
C212 H21B 0.9500 .
C213 H21C 0.9500 .
C214 C215 1.3900 .
C214 C219 1.3900 .
C215 C216 1.3900 .
C215 H21D 0.9500 .
C216 C217 1.3900 .
C216 C220 1.53000 .
C217 C218 1.3900 .
C217 H21E 0.9500 .
C218 C219 1.3900 .
C218 H21F 0.9500 .
C220 C221 1.3900 .
C220 C225 1.3900 .
C221 C222 1.3900 .
C221 H22B 0.9500 .
C222 C223 1.3900 .
C222 H22C 0.9500 .
C223 C224 1.3900 .
C223 C226 1.414(11) .
C224 C225 1.3900 .
C224 H22D 0.9500 .
C225 H22E 0.9500 .
C227 C228 1.399(11) .
C228 C229 1.3900 .
C228 C233 1.3900 .
C229 C230 1.3900 .
C229 H22F 0.9500 .
C230 C231 1.3900 .
C230 H23A 0.9500 .
C231 C232 1.3900 .
C231 C234 1.51000 .
C232 C233 1.3900 .
C232 H23B 0.9500 .
C233 H23C 0.9500 .
C234 C235 1.3900 .
C234 C239 1.3900 .
C235 C236 1.3900 .
C235 H23D 0.9500 .
C236 C237 1.3900 .
C236 H23E 0.9500 .
C237 C238 1.3900 .
C238 C239 1.3900 .
C238 C240 1.39400 .
C239 H23F 0.9500 .
C240 C241 1.3900 .
C240 C245 1.3900 .
C241 C242 1.3900 .
C242 C243 1.3900 .
C242 H24B 0.9500 .
C243 C244 1.3900 .
C243 H24C 0.9500 .
C244 C245 1.3900 .
C244 C246 1.58300 .
C245 H24D 0.9500 .
C246 C247 1.3900 .
C246 C251 1.3900 .
C247 C248 1.3900 .
C247 H24E 0.9500 .
C248 C249 1.3900 .
C248 H24F 0.9500 .
C249 C250 1.3900 .
C249 C252 1.493(10) .
C250 C251 1.3900 .
C250 H25B 0.9500 .
C251 H25C 0.9500 .
C253 C254 1.418(9) .
C254 C255 1.3900 .
C254 C259 1.3900 .
C255 C256 1.3900 .
C255 H25D 0.9500 .
C256 C257 1.3900 .
C256 H25E 0.9500 .
C257 C258 1.3900 .
C257 C260 1.51500 .
C258 C259 1.3900 .
C258 H25F 0.9500 .
C259 H25G 0.9500 .
C260 C261 1.3900 .
C260 C265 1.3900 .
C261 C262 1.3900 .
C261 H26A 0.9500 .
C262 C263 1.3900 .
C262 C266 1.42200 .
C263 C264 1.3900 .
C264 C265 1.3900 .
C264 H26B 0.9500 .
C265 H26C 0.9500 .
C266 C267 1.3900 .
C266 C271 1.3900 .
C267 C268 1.3900 .
C268 C269 1.3900 .
C268 H26D 0.9500 .
C269 C270 1.3900 .
C269 H26E 0.9500 .
C270 C271 1.3900 .
C270 C272 1.50900 .
C271 H27A 0.9500 .
C272 C273 1.3900 .
C272 C277 1.3900 .
C273 C274 1.3900 .
C273 H27B 0.9500 .
C274 C275 1.3900 .
C274 H27C 0.9500 .
C275 C276 1.3900 .
C275 C278 1.433(10) .
C276 C277 1.3900 .
C276 H27D 0.9500 .
C277 H27E 0.9500 .
C279 C280 1.388(11) .
C280 C281 1.3900 .
C280 C285 1.3900 .
C281 C282 1.3900 .
C281 H28A 0.9500 .
C282 C283 1.3900 .
C282 H28B 0.9500 .
C283 C284 1.3900 .
C283 C286 1.48400 .
C284 C285 1.3900 .
C284 H28C 0.9500 .
C285 H28D 0.9500 .
C286 C287 1.3900 .
C286 C291 1.3900 .
C287 C288 1.3900 .
C287 H28E 0.9500 .
C288 C289 1.3900 .
C288 C292 1.44800 .
C289 C290 1.3900 .
C290 C291 1.3900 .
C290 H29B 0.9500 .
C291 H29C 0.9500 .
C292 C293 1.3900 .
C292 C297 1.3900 .
C293 C294 1.3900 .
C293 H29D 0.9500 .
C294 C295 1.3900 .
C294 C298 1.50400 .
C295 C296 1.3900 .
C295 H29E 0.9500 .
C296 C297 1.3900 .
C296 H29F 0.9500 .
C298 C299 1.3900 .
C298 C303 1.3900 .
C299 C300 1.3900 .
C299 H29G 0.9500 .
C300 C301 1.3900 .
C300 H30B 0.9500 .
C301 C304 1.340(11) .
C301 C302 1.3900 .
C302 C303 1.3900 .
C302 H30C 0.9500 .
C303 H30D 0.9500 .
C305 C306 1.438(9) .
C306 C307 1.3900 .
C306 C311 1.3900 .
C307 C308 1.3900 .
C307 H30E 0.9500 .
C308 C309 1.3900 .
C308 H30F 0.9500 .
C309 C310 1.3900 .
C309 C312 1.51700 .
C310 C311 1.3900 .
C310 H31A 0.9500 .
C311 H31B 0.9500 .
C312 C313 1.3900 .
C312 C317 1.3900 .
C313 C314 1.3900 .
C313 H31C 0.9500 .
C314 C315 1.3900 .
C314 H31D 0.9500 .
C315 C316 1.3900 .
C316 C317 1.3900 .
C316 C319 1.44700 .
C317 H31E 0.9500 .
C318 C319 1.3900 .
C318 C323 1.3900 .
C319 C320 1.3900 .
C320 C321 1.3900 .
C320 H32B 0.9500 .
C321 C322 1.3900 .
C321 C324 1.47300 .
C322 C323 1.3900 .
C322 H32C 0.9500 .
C323 H32D 0.9500 .
C324 C325 1.3900 .
C324 C329 1.3900 .
C325 C326 1.3900 .
C325 H32E 0.9500 .
C326 C327 1.3900 .
C326 H32F 0.9500 .
C327 C328 1.3900 .
C327 C330 1.426(9) .
C328 C329 1.3900 .
C328 H32G 0.9500 .
C329 H32H 0.9500 .
C331 C332 1.512(13) .
C332 C333 1.3900 .
C332 C337 1.3900 .
C333 C334 1.3900 .
C333 H33B 0.9500 .
C334 C335 1.3900 .
C334 H33C 0.9500 .
C335 C336 1.3900 .
C335 C338 1.50700 .
C336 C337 1.3900 .
C336 H33D 0.9500 .
C337 H33E 0.9500 .
C338 C339 1.3900 .
C338 C343 1.3900 .
C339 C340 1.3900 .
C339 H33F 0.9500 .
C340 C341 1.3900 .
C340 C344 1.44300 .
C341 C342 1.3900 .
C342 C343 1.3900 .
C342 H34A 0.9500 .
C343 H34B 0.9500 .
C344 C345 1.3900 .
C344 C349 1.3900 .
C345 C346 1.3900 .
C346 C347 1.3900 .
C346 H34C 0.9500 .
C347 C348 1.3900 .
C347 H34D 0.9500 .
C348 C349 1.3900 .
C348 C350 1.56600 .
C349 H34E 0.9500 .
C350 C351 1.3900 .
C350 C355 1.3900 .
C351 C352 1.3900 .
C351 H35B 0.9500 .
C352 C353 1.3900 .
C352 H35C 0.9500 .
C353 C356 1.389(10) .
C353 C354 1.3900 .
C354 C355 1.3900 .
C354 H35D 0.9500 .
C355 H35E 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.010 -0.002 25677 10175 ' '
