#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103670.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_4103670
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         'C264 H240 Mo24 N24 O116, 8(C6 H12 N2 O)'
_chemical_formula_sum            'C312 H336 Mo24 N40 O124'
_chemical_formula_weight         8932.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.117(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.83(3)
_cell_length_b                   33.23(3)
_cell_length_c                   27.88(3)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.5670
_cell_measurement_theta_min      2.2140
_cell_volume                     24852(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.2945
_diffrn_reflns_av_sigmaI/netI    0.3218
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            199735
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         35889
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                11960
_reflns_number_total             35889
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_10.cif
_cod_data_source_block           4A
_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        24857(44)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4103670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mo1 Mo 0.36972(4) 0.68237(4) 0.79273(4) 0.0427(3) Uani 1 1 d .
Mo2 Mo 0.39445(4) 0.64607(4) 0.73504(4) 0.0462(4) Uani 1 1 d D
Mo3 Mo 0.22954(4) 0.73152(4) 0.43648(4) 0.0427(3) Uani 1 1 d .
Mo4 Mo 0.28283(4) 0.68499(4) 0.45068(4) 0.0445(3) Uani 1 1 d D
Mo5 Mo 0.35754(4) 0.54750(4) 0.14872(4) 0.0431(3) Uani 1 1 d .
Mo6 Mo 0.38622(4) 0.53650(4) 0.21872(4) 0.0449(4) Uani 1 1 d .
Mo7 Mo 0.73322(4) 0.62660(4) 0.23654(4) 0.0434(3) Uani 1 1 d .
Mo8 Mo 0.68792(4) 0.59905(4) 0.28870(4) 0.0440(3) Uani 1 1 d D
Mo9 Mo 0.87811(4) 0.57742(4) 0.58655(4) 0.0480(4) Uani 1 1 d .
Mo10 Mo 0.80270(4) 0.56099(4) 0.56876(4) 0.0502(4) Uani 1 1 d D
Mo11 Mo 0.60508(4) 0.80818(4) 0.52884(4) 0.0477(4) Uani 1 1 d .
Mo12 Mo 0.58280(4) 0.74659(4) 0.52437(4) 0.0477(4) Uani 1 1 d .
O1 O 0.3147(3) 0.7091(2) 0.7477(3) 0.0429(17) Uani 1 1 d .
O2 O 0.3397(3) 0.6707(2) 0.6885(3) 0.0429(17) Uani 1 1 d .
O3 O 0.2201(3) 0.7425(3) 0.5100(3) 0.043(2) Uani 1 1 d .
O4 O 0.2763(3) 0.6936(3) 0.5258(3) 0.040(2) Uani 1 1 d .
O5 O 0.2364(3) 0.7210(3) 0.3621(3) 0.049(2) Uani 1 1 d .
O6 O 0.2924(3) 0.6732(3) 0.3773(3) 0.048(2) Uani 1 1 d .
O7 O 0.3210(3) 0.5994(2) 0.1707(3) 0.037(2) Uani 1 1 d .
O8 O 0.3515(3) 0.5879(3) 0.2454(3) 0.047(2) Uani 1 1 d .
O9 O 0.4189(3) 0.5826(2) 0.1326(3) 0.038(2) Uani 1 1 d .
O10 O 0.4506(3) 0.5704(2) 0.2066(3) 0.044(2) Uani 1 1 d .
O11 O 0.6702(3) 0.6386(2) 0.1927(3) 0.034(2) Uani 1 1 d .
O12 O 0.6221(3) 0.6091(2) 0.2463(3) 0.043(2) Uani 1 1 d .
O13 O 0.7990(3) 0.6148(2) 0.2780(3) 0.045(2) Uani 1 1 d .
O14 O 0.7499(3) 0.5854(3) 0.3329(3) 0.048(2) Uani 1 1 d .
O15 O 0.8946(3) 0.5856(2) 0.5132(3) 0.0449(17) Uani 1 1 d .
O16 O 0.8145(3) 0.5684(2) 0.4958(3) 0.0449(17) Uani 1 1 d .
O17 O 0.8670(3) 0.5684(3) 0.6603(3) 0.0527(18) Uani 1 1 d .
O18 O 0.7867(3) 0.5501(3) 0.6407(3) 0.0527(18) Uani 1 1 d .
O19 O 0.7075(3) 0.4861(2) 0.8369(3) 0.048(2) Uani 1 1 d .
O20 O 0.6780(3) 0.4972(2) 0.7642(3) 0.041(2) Uani 1 1 d .
O21 O 0.6080(3) 0.5039(2) 0.8779(3) 0.043(2) Uani 1 1 d .
O22 O 0.5778(3) 0.5154(2) 0.8041(3) 0.044(2) Uani 1 1 d .
O23 O 0.4245(3) 0.6578(2) 0.8396(3) 0.0445(17) Uani 1 1 d .
O24 O 0.4507(3) 0.6197(2) 0.7785(3) 0.0445(17) Uani 1 1 d .
O25 O 0.4202(3) 0.7296(2) 0.7764(3) 0.046(2) Uani 1 1 d .
O26 O 0.4449(3) 0.6915(3) 0.7147(3) 0.055(3) Uani 1 1 d .
O27 O 0.5745(3) 0.8135(3) 0.5975(3) 0.053(3) Uani 1 1 d .
O28 O 0.5513(3) 0.7484(3) 0.5929(3) 0.055(3) Uani 1 1 d .
O29 O 0.6365(3) 0.8052(3) 0.4612(3) 0.0478(17) Uani 1 1 d .
O30 O 0.6131(3) 0.7399(3) 0.4556(3) 0.0478(17) Uani 1 1 d .
O31 O 0.7252(3) 0.6837(2) 0.2692(3) 0.046(2) Uani 1 1 d .
O32 O 0.6779(3) 0.6556(2) 0.3239(3) 0.042(2) Uani 1 1 d .
O33 O 0.7421(3) 0.5715(3) 0.2011(3) 0.0455(17) Uani 1 1 d .
O34 O 0.6957(3) 0.5420(2) 0.2567(3) 0.0455(17) Uani 1 1 d .
O35 O 0.6801(3) 0.3622(3) 0.1852(3) 0.046(2) Uani 1 1 d .
O36 O 0.6536(3) 0.4013(2) 0.2446(3) 0.049(2) Uani 1 1 d .
O37 O 0.8287(3) 0.3106(3) 0.5631(3) 0.047(2) Uani 1 1 d .
O38 O 0.7733(3) 0.3587(2) 0.5493(3) 0.041(2) Uani 1 1 d .
O39 O 0.9005(3) 0.5177(3) 0.5800(3) 0.0440(17) Uani 1 1 d .
O40 O 0.8219(3) 0.5009(2) 0.5626(3) 0.0440(17) Uani 1 1 d .
O41 O 0.8575(3) 0.6387(3) 0.5927(3) 0.0469(17) Uani 1 1 d .
O42 O 0.7796(3) 0.6208(3) 0.5735(3) 0.0469(17) Uani 1 1 d .
O43 O 0.6755(3) 0.7921(3) 0.5585(3) 0.042(2) Uani 1 1 d .
O44 O 0.6517(3) 0.7274(3) 0.5526(3) 0.040(2) Uani 1 1 d .
O45 O 0.5371(3) 0.8279(2) 0.4986(3) 0.0424(17) Uani 1 1 d .
O46 O 0.5137(3) 0.7622(3) 0.4946(3) 0.0424(17) Uani 1 1 d .
O47 O 0.2863(3) 0.7746(2) 0.4365(3) 0.045(2) Uani 1 1 d .
O48 O 0.3420(3) 0.7261(3) 0.4510(3) 0.041(2) Uani 1 1 d .
C1 C 0.3110(5) 0.6979(4) 0.7020(5) 0.043(4) Uani 1 1 d .
C2 C 0.2769(3) 0.7188(2) 0.6707(2) 0.0430(15) Uani 1 1 d G
C3 C 0.2463(3) 0.7495(2) 0.68674(19) 0.0430(15) Uani 1 1 d G
H3A H 0.2470 0.7569 0.7197 0.052 Uiso 1 1 calc R
C4 C 0.2148(3) 0.7696(2) 0.6546(3) 0.0430(15) Uani 1 1 d G
H4A H 0.1939 0.7906 0.6656 0.052 Uiso 1 1 calc R
C5 C 0.2138(3) 0.7589(2) 0.6064(2) 0.0430(15) Uani 1 1 d G
H5A H 0.1923 0.7726 0.5845 0.052 Uiso 1 1 calc R
C6 C 0.2444(3) 0.7281(2) 0.5904(2) 0.0430(15) Uani 1 1 d G
C7 C 0.2759(3) 0.7080(2) 0.6225(3) 0.0430(15) Uani 1 1 d G
H7A H 0.2968 0.6870 0.6115 0.052 Uiso 1 1 calc R
C8 C 0.2461(5) 0.7218(4) 0.5384(5) 0.034(4) Uani 1 1 d .
C9 C 0.2662(6) 0.6927(5) 0.3485(5) 0.0581(16) Uani 1 1 d .
C10 C 0.2689(3) 0.6856(3) 0.2972(2) 0.0581(16) Uani 1 1 d G
C11 C 0.2420(3) 0.7091(2) 0.2645(3) 0.0581(16) Uani 1 1 d G
H11A H 0.2224 0.7309 0.2755 0.070 Uiso 1 1 calc R
C12 C 0.2438(3) 0.7006(2) 0.2158(3) 0.0581(16) Uani 1 1 d G
H12A H 0.2254 0.7167 0.1935 0.070 Uiso 1 1 calc R
C13 C 0.2724(3) 0.6687(3) 0.1996(2) 0.0581(16) Uani 1 1 d G
H13A H 0.2736 0.6630 0.1663 0.070 Uiso 1 1 calc R
C14 C 0.2993(3) 0.6452(2) 0.2323(3) 0.0581(16) Uani 1 1 d G
C15 C 0.2975(3) 0.6537(3) 0.2810(3) 0.0581(16) Uani 1 1 d G
H15A H 0.3159 0.6376 0.3033 0.070 Uiso 1 1 calc R
C16 C 0.3264(6) 0.6078(4) 0.2143(5) 0.0581(16) Uani 1 1 d .
C17 C 0.4519(5) 0.5880(4) 0.1645(5) 0.0449(14) Uani 1 1 d .
C18 C 0.4994(2) 0.6112(2) 0.1541(3) 0.0449(14) Uani 1 1 d G
C19 C 0.5022(2) 0.6326(2) 0.1114(3) 0.0449(14) Uani 1 1 d G
H19A H 0.4744 0.6334 0.0898 0.054 Uiso 1 1 calc R
C20 C 0.5458(3) 0.6529(2) 0.1003(2) 0.0449(14) Uani 1 1 d G
H20A H 0.5477 0.6676 0.0711 0.054 Uiso 1 1 calc R
C21 C 0.5865(2) 0.6518(2) 0.1318(3) 0.0449(14) Uani 1 1 d G
H21A H 0.6163 0.6657 0.1242 0.054 Uiso 1 1 calc R
C22 C 0.5837(2) 0.6304(2) 0.1745(3) 0.0449(14) Uani 1 1 d G
C23 C 0.5401(3) 0.6101(2) 0.1856(2) 0.0449(14) Uani 1 1 d G
H23A H 0.5382 0.5954 0.2148 0.054 Uiso 1 1 calc R
C24 C 0.6275(5) 0.6263(4) 0.2057(5) 0.0449(14) Uani 1 1 d .
C25 C 0.7912(5) 0.5980(4) 0.3157(5) 0.0478(14) Uani 1 1 d .
C26 C 0.8365(3) 0.5924(2) 0.3508(3) 0.0478(14) Uani 1 1 d G
C27 C 0.8839(3) 0.6017(2) 0.3350(2) 0.0478(14) Uani 1 1 d G
H27A H 0.8891 0.6074 0.3021 0.057 Uiso 1 1 calc R
C28 C 0.9239(2) 0.6027(2) 0.3675(3) 0.0478(14) Uani 1 1 d G
H28A H 0.9563 0.6090 0.3567 0.057 Uiso 1 1 calc R
C29 C 0.9164(3) 0.5944(2) 0.4157(3) 0.0478(14) Uani 1 1 d G
H29A H 0.9437 0.5950 0.4378 0.057 Uiso 1 1 calc R
C30 C 0.8690(3) 0.5851(3) 0.4314(2) 0.0478(14) Uani 1 1 d G
C31 C 0.8290(2) 0.5841(3) 0.3990(3) 0.0478(14) Uani 1 1 d G
H31A H 0.7966 0.5777 0.4097 0.057 Uiso 1 1 calc R
C32 C 0.8587(5) 0.5790(4) 0.4831(5) 0.0478(14) Uani 1 1 d .
C33 C 0.8232(6) 0.5565(4) 0.6717(5) 0.0556(15) Uani 1 1 d .
C34 C 0.8121(3) 0.5475(3) 0.7225(2) 0.0556(15) Uani 1 1 d G
C35 C 0.8499(2) 0.5523(3) 0.7568(3) 0.0556(15) Uani 1 1 d G
H35A H 0.8810 0.5635 0.7480 0.067 Uiso 1 1 calc R
C36 C 0.8423(3) 0.5406(3) 0.8039(3) 0.0556(15) Uani 1 1 d G
H36A H 0.8681 0.5439 0.8274 0.067 Uiso 1 1 calc R
C37 C 0.7968(3) 0.5241(3) 0.8168(2) 0.0556(15) Uani 1 1 d G
H37A H 0.7916 0.5162 0.8490 0.067 Uiso 1 1 calc R
C38 C 0.7590(2) 0.5193(3) 0.7825(3) 0.0556(15) Uani 1 1 d G
C39 C 0.7666(3) 0.5310(3) 0.7353(3) 0.0556(15) Uani 1 1 d G
H39A H 0.7408 0.5277 0.7119 0.067 Uiso 1 1 calc R
C40 C 0.7113(5) 0.5007(5) 0.7954(5) 0.0556(15) Uani 1 1 d .
C41 C 0.5830(5) 0.5257(4) 0.8485(5) 0.0419(13) Uani 1 1 d .
C42 C 0.5557(3) 0.56107(19) 0.8654(3) 0.0419(13) Uani 1 1 d G
C43 C 0.5638(2) 0.5748(2) 0.9120(3) 0.0419(13) Uani 1 1 d G
H43A H 0.5879 0.5620 0.9322 0.050 Uiso 1 1 calc R
C44 C 0.5367(3) 0.6073(2) 0.9290(2) 0.0419(13) Uani 1 1 d G
H44A H 0.5422 0.6166 0.9609 0.050 Uiso 1 1 calc R
C45 C 0.5014(3) 0.62600(19) 0.8995(3) 0.0419(13) Uani 1 1 d G
H45A H 0.4829 0.6482 0.9111 0.050 Uiso 1 1 calc R
C46 C 0.4933(3) 0.6123(2) 0.8529(3) 0.0419(13) Uani 1 1 d G
C47 C 0.5204(3) 0.5798(2) 0.8359(2) 0.0419(13) Uani 1 1 d G
H47A H 0.5148 0.5704 0.8040 0.050 Uiso 1 1 calc R
C48 C 0.4524(5) 0.6317(4) 0.8221(5) 0.0419(13) Uani 1 1 d .
C49 C 0.4455(5) 0.7238(5) 0.7398(5) 0.0552(15) Uani 1 1 d .
C50 C 0.4795(3) 0.7554(2) 0.7228(3) 0.0552(15) Uani 1 1 d G
C51 C 0.4837(3) 0.7904(3) 0.7499(2) 0.0552(15) Uani 1 1 d G
H51A H 0.4679 0.7922 0.7800 0.066 Uiso 1 1 calc R
C52 C 0.5111(3) 0.8227(2) 0.7329(3) 0.0552(15) Uani 1 1 d G
H52A H 0.5140 0.8467 0.7514 0.066 Uiso 1 1 calc R
C53 C 0.5343(3) 0.8201(2) 0.6889(3) 0.0552(15) Uani 1 1 d G
H53A H 0.5530 0.8422 0.6773 0.066 Uiso 1 1 calc R
C54 C 0.5300(3) 0.7851(3) 0.6618(2) 0.0552(15) Uani 1 1 d G
C55 C 0.5027(3) 0.7527(2) 0.6788(3) 0.0552(15) Uani 1 1 d G
H55A H 0.4998 0.7288 0.6603 0.066 Uiso 1 1 calc R
C56 C 0.5534(5) 0.7813(5) 0.6141(5) 0.0552(15) Uani 1 1 d .
C57 C 0.6355(5) 0.7724(4) 0.4393(5) 0.0430(13) Uani 1 1 d .
C58 C 0.6622(3) 0.7665(3) 0.3937(2) 0.0430(13) Uani 1 1 d G
C59 C 0.6877(3) 0.79936(19) 0.3754(3) 0.0430(13) Uani 1 1 d G
H59A H 0.6849 0.8250 0.3903 0.052 Uiso 1 1 calc R
C60 C 0.7173(3) 0.7948(2) 0.3355(3) 0.0430(13) Uani 1 1 d G
H60A H 0.7347 0.8172 0.3230 0.052 Uiso 1 1 calc R
C61 C 0.7214(3) 0.7573(2) 0.3137(2) 0.0430(13) Uani 1 1 d G
H61A H 0.7416 0.7541 0.2864 0.052 Uiso 1 1 calc R
C62 C 0.6959(3) 0.72443(19) 0.3319(3) 0.0430(13) Uani 1 1 d G
C63 C 0.6663(3) 0.7290(2) 0.3719(3) 0.0430(13) Uani 1 1 d G
H63A H 0.6488 0.7066 0.3844 0.052 Uiso 1 1 calc R
C64 C 0.6989(5) 0.6862(4) 0.3079(5) 0.0430(13) Uani 1 1 d .
C65 C 0.7234(5) 0.5423(5) 0.2187(5) 0.0533(15) Uani 1 1 d .
C66 C 0.7303(3) 0.5009(2) 0.1959(3) 0.0533(15) Uani 1 1 d G
C67 C 0.7598(3) 0.4968(2) 0.1558(3) 0.0533(15) Uani 1 1 d G
H67A H 0.7773 0.5194 0.1438 0.064 Uiso 1 1 calc R
C68 C 0.7636(3) 0.4597(3) 0.1332(2) 0.0533(15) Uani 1 1 d G
H68A H 0.7837 0.4569 0.1057 0.064 Uiso 1 1 calc R
C69 C 0.7379(3) 0.4266(2) 0.1507(3) 0.0533(15) Uani 1 1 d G
H69A H 0.7405 0.4012 0.1353 0.064 Uiso 1 1 calc R
C70 C 0.7085(3) 0.4307(2) 0.1909(3) 0.0533(15) Uani 1 1 d G
C71 C 0.7047(3) 0.4678(3) 0.2135(2) 0.0533(15) Uani 1 1 d G
H71A H 0.6845 0.4706 0.2410 0.064 Uiso 1 1 calc R
C72 C 0.6809(5) 0.3937(5) 0.2059(5) 0.0533(15) Uani 1 1 d .
C73 C 0.8167(5) 0.3469(5) 0.5602(5) 0.0490(15) Uani 1 1 d .
C74 C 0.8571(3) 0.3775(2) 0.5624(3) 0.0490(15) Uani 1 1 d G
C75 C 0.9066(3) 0.36612(19) 0.5692(3) 0.0490(15) Uani 1 1 d G
H75A H 0.9153 0.3384 0.5699 0.059 Uiso 1 1 calc R
C76 C 0.9434(2) 0.3953(3) 0.5749(3) 0.0490(15) Uani 1 1 d G
H76A H 0.9772 0.3875 0.5795 0.059 Uiso 1 1 calc R
C77 C 0.9307(3) 0.4358(2) 0.5739(3) 0.0490(15) Uani 1 1 d G
H77A H 0.9558 0.4558 0.5778 0.059 Uiso 1 1 calc R
C78 C 0.8812(3) 0.4472(2) 0.5672(3) 0.0490(15) Uani 1 1 d G
C79 C 0.8444(2) 0.4181(3) 0.5614(3) 0.0490(15) Uani 1 1 d G
H79A H 0.8106 0.4259 0.5568 0.059 Uiso 1 1 calc R
C80 C 0.8684(5) 0.4911(5) 0.5694(5) 0.0490(15) Uani 1 1 d .
C81 C 0.8127(5) 0.6461(4) 0.5846(4) 0.0427(14) Uani 1 1 d .
C82 C 0.7979(3) 0.68956(19) 0.5906(3) 0.0427(14) Uani 1 1 d G
C83 C 0.8316(2) 0.7187(3) 0.6063(3) 0.0427(14) Uani 1 1 d G
H83A H 0.8646 0.7112 0.6154 0.051 Uiso 1 1 calc R
C84 C 0.8170(3) 0.7588(2) 0.6088(2) 0.0427(14) Uani 1 1 d G
H84A H 0.8400 0.7787 0.6195 0.051 Uiso 1 1 calc R
C85 C 0.7686(3) 0.76969(19) 0.5955(3) 0.0427(14) Uani 1 1 d G
H85A H 0.7586 0.7971 0.5972 0.051 Uiso 1 1 calc R
C86 C 0.7349(2) 0.7406(3) 0.5798(3) 0.0427(14) Uani 1 1 d G
C87 C 0.7495(3) 0.7005(2) 0.5774(3) 0.0427(14) Uani 1 1 d G
H87A H 0.7265 0.6806 0.5666 0.051 Uiso 1 1 calc R
C88 C 0.6829(5) 0.7539(5) 0.5624(4) 0.0427(14) Uani 1 1 d .
C89 C 0.5065(5) 0.8007(5) 0.4902(5) 0.0526(15) Uani 1 1 d .
C90 C 0.4553(2) 0.8110(3) 0.4688(3) 0.0526(15) Uani 1 1 d G
C91 C 0.4447(3) 0.8512(2) 0.4590(3) 0.0526(15) Uani 1 1 d G
H91A H 0.4698 0.8710 0.4633 0.063 Uiso 1 1 calc R
C92 C 0.3973(3) 0.8622(2) 0.4428(3) 0.0526(15) Uani 1 1 d G
H92A H 0.3901 0.8897 0.4360 0.063 Uiso 1 1 calc R
C93 C 0.3606(2) 0.8332(3) 0.4364(3) 0.0526(15) Uani 1 1 d G
H93A H 0.3282 0.8407 0.4253 0.063 Uiso 1 1 calc R
C94 C 0.3711(3) 0.7930(2) 0.4462(3) 0.0526(15) Uani 1 1 d G
C95 C 0.4185(3) 0.7819(2) 0.4624(3) 0.0526(15) Uani 1 1 d G
H95A H 0.4257 0.7545 0.4691 0.063 Uiso 1 1 calc R
C96 C 0.3314(5) 0.7613(5) 0.4445(5) 0.0526(15) Uani 1 1 d .
O49 O 0.3388(3) 0.71702(15) 0.8634(2) 0.050(3) Uani 1 1 d D
N1 N 0.3235(3) 0.78290(14) 0.8782(2) 0.051(3) Uani 1 1 d D
N2 N 0.3032(3) 0.73383(17) 0.93367(18) 0.056(3) Uani 1 1 d D
C97 C 0.32204(16) 0.74426(14) 0.89141(15) 0.042(4) Uani 1 1 d D
C98 C 0.2799(3) 0.7630(2) 0.9647(2) 0.080(5) Uani 1 1 d D
H98A H 0.2837 0.7543 0.9986 0.096 Uiso 1 1 calc R
H98B H 0.2439 0.7648 0.9568 0.096 Uiso 1 1 calc R
C99 C 0.3038(4) 0.8031(2) 0.9583(2) 0.069(5) Uani 1 1 d D
H99A H 0.3390 0.8020 0.9694 0.082 Uiso 1 1 calc R
H99B H 0.2863 0.8235 0.9776 0.082 Uiso 1 1 calc R
C100 C 0.3011(3) 0.81438(15) 0.9066(3) 0.074(5) Uani 1 1 d D
H10A H 0.2659 0.8182 0.8964 0.089 Uiso 1 1 calc R
H10B H 0.3190 0.8401 0.9016 0.089 Uiso 1 1 calc R
C101 C 0.3379(4) 0.7935(2) 0.8293(2) 0.058(4) Uani 1 1 d D
H10C H 0.3524 0.7699 0.8137 0.086 Uiso 1 1 calc R
H10D H 0.3625 0.8153 0.8305 0.086 Uiso 1 1 calc R
H10E H 0.3084 0.8024 0.8109 0.086 Uiso 1 1 calc R
C102 C 0.2945(4) 0.69112(19) 0.9444(3) 0.063(5) Uani 1 1 d D
H10F H 0.3119 0.6744 0.9211 0.095 Uiso 1 1 calc R
H10G H 0.2587 0.6854 0.9424 0.095 Uiso 1 1 calc R
H10H H 0.3071 0.6850 0.9768 0.095 Uiso 1 1 calc R
O51 O 0.1836(3) 0.79302(15) 0.4129(2) 0.0766(14) Uani 1 1 d D
N3 N 0.2180(3) 0.84680(17) 0.3760(2) 0.0766(14) Uani 1 1 d D
N4 N 0.1768(3) 0.85435(17) 0.4478(2) 0.0766(14) Uani 1 1 d D
C103 C 0.19267(17) 0.83089(14) 0.41225(17) 0.0766(14) Uani 1 1 d D
C104 C 0.2345(3) 0.88832(18) 0.3766(3) 0.0766(14) Uani 1 1 d D
H10I H 0.2372 0.8983 0.3433 0.092 Uiso 1 1 calc R
H10J H 0.2677 0.8902 0.3924 0.092 Uiso 1 1 calc R
C105 C 0.1980(3) 0.91338(15) 0.4030(3) 0.0766(14) Uani 1 1 d D
H10K H 0.1657 0.9138 0.3853 0.092 Uiso 1 1 calc R
H10L H 0.2104 0.9414 0.4056 0.092 Uiso 1 1 calc R
C106 C 0.1913(3) 0.89623(17) 0.4518(2) 0.0766(14) Uani 1 1 d D
H10M H 0.2228 0.8985 0.4706 0.092 Uiso 1 1 calc R
H10N H 0.1652 0.9115 0.4687 0.092 Uiso 1 1 calc R
C108 C 0.1524(4) 0.8362(2) 0.4892(3) 0.0766(14) Uani 1 1 d D
H10O H 0.1440 0.8082 0.4820 0.115 Uiso 1 1 calc R
H10P H 0.1220 0.8512 0.4962 0.115 Uiso 1 1 calc R
H10Q H 0.1751 0.8372 0.5172 0.115 Uiso 1 1 calc R
C107 C 0.2392(4) 0.8203(2) 0.3396(3) 0.0766(14) Uani 1 1 d D
H10R H 0.2248 0.7934 0.3423 0.115 Uiso 1 1 calc R
H10S H 0.2755 0.8187 0.3445 0.115 Uiso 1 1 calc R
H10T H 0.2317 0.8312 0.3076 0.115 Uiso 1 1 calc R
O53 O 0.3242(3) 0.5668(2) 0.0733(2) 0.0824(15) Uani 1 1 d D
N7 N 0.3482(3) 0.54605(16) -0.0002(2) 0.0824(15) Uani 1 1 d D
N8 N 0.3624(3) 0.61164(16) 0.0249(2) 0.0824(15) Uani 1 1 d D
C109 C 0.34469(18) 0.57480(15) 0.03322(17) 0.0824(15) Uani 1 1 d D
C110 C 0.3759(3) 0.5523(2) -0.0437(2) 0.0824(15) Uani 1 1 d D
H11B H 0.3619 0.5351 -0.0697 0.099 Uiso 1 1 calc R
H11C H 0.4112 0.5446 -0.0382 0.099 Uiso 1 1 calc R
C111 C 0.3727(4) 0.5954(2) -0.05810(19) 0.0824(15) Uani 1 1 d D
H11D H 0.3378 0.6023 -0.0668 0.099 Uiso 1 1 calc R
H11E H 0.3936 0.6001 -0.0865 0.099 Uiso 1 1 calc R
C112 C 0.3905(3) 0.62105(19) -0.0174(3) 0.0824(15) Uani 1 1 d D
H11F H 0.4264 0.6161 -0.0110 0.099 Uiso 1 1 calc R
H11G H 0.3861 0.6498 -0.0258 0.099 Uiso 1 1 calc R
C113 C 0.3582(5) 0.6432(2) 0.0614(3) 0.0824(15) Uani 1 1 d D
H11H H 0.3369 0.6337 0.0872 0.124 Uiso 1 1 calc R
H11I H 0.3435 0.6674 0.0468 0.124 Uiso 1 1 calc R
H11J H 0.3914 0.6496 0.0746 0.124 Uiso 1 1 calc R
C114 C 0.3368(4) 0.50415(16) 0.0126(3) 0.0824(15) Uani 1 1 d D
H11K H 0.3170 0.5037 0.0418 0.124 Uiso 1 1 calc R
H11L H 0.3679 0.4893 0.0182 0.124 Uiso 1 1 calc R
H11M H 0.3177 0.4915 -0.0137 0.124 Uiso 1 1 calc R
O55 O 0.7838(3) 0.6485(2) 0.17111(19) 0.0809(16) Uani 1 1 d D
N9 N 0.8091(2) 0.6620(2) 0.09563(16) 0.0809(16) Uani 1 1 d D
N10 N 0.8518(2) 0.6881(2) 0.16159(17) 0.0809(16) Uani 1 1 d D
C115 C 0.81442(17) 0.66593(15) 0.14320(16) 0.0809(16) Uani 1 1 d D
C116 C 0.8799(3) 0.7155(2) 0.1321(2) 0.0809(16) Uani 1 1 d D
H11N H 0.9133 0.7201 0.1468 0.097 Uiso 1 1 calc R
H11O H 0.8625 0.7417 0.1298 0.097 Uiso 1 1 calc R
C117 C 0.8853(3) 0.6980(3) 0.0833(2) 0.0809(16) Uani 1 1 d D
H11P H 0.9059 0.6733 0.0851 0.097 Uiso 1 1 calc R
H11Q H 0.9021 0.7176 0.0622 0.097 Uiso 1 1 calc R
C118 C 0.8350(3) 0.6881(3) 0.06282(17) 0.0809(16) Uani 1 1 d D
H11R H 0.8157 0.7132 0.0577 0.097 Uiso 1 1 calc R
H11S H 0.8385 0.6746 0.0315 0.097 Uiso 1 1 calc R
C119 C 0.7672(4) 0.6385(3) 0.0757(2) 0.0809(16) Uani 1 1 d D
H11T H 0.7520 0.6228 0.1013 0.121 Uiso 1 1 calc R
H11U H 0.7793 0.6203 0.0508 0.121 Uiso 1 1 calc R
H11V H 0.7422 0.6568 0.0616 0.121 Uiso 1 1 calc R
C120 C 0.8562(4) 0.6936(3) 0.21379(18) 0.0809(16) Uani 1 1 d D
H12B H 0.8349 0.6740 0.2298 0.121 Uiso 1 1 calc R
H12C H 0.8457 0.7209 0.2221 0.121 Uiso 1 1 calc R
H12D H 0.8909 0.6895 0.2242 0.121 Uiso 1 1 calc R
O57 O 0.9671(3) 0.5886(3) 0.6037(3) 0.136(2) Uani 1 1 d D
N11 N 1.0292(3) 0.5440(3) 0.5900(2) 0.136(2) Uani 1 1 d D
N12 N 1.0094(3) 0.5624(3) 0.6675(2) 0.136(2) Uani 1 1 d D
C121 C 1.0015(2) 0.56531(19) 0.6202(2) 0.136(2) Uani 1 1 d D
C122 C 1.0528(3) 0.5420(3) 0.6876(2) 0.136(2) Uani 1 1 d D
H12E H 1.0455 0.5319 0.7201 0.163 Uiso 1 1 calc R
H12F H 1.0811 0.5611 0.6902 0.163 Uiso 1 1 calc R
C123 C 1.0664(4) 0.5077(3) 0.6559(3) 0.136(2) Uani 1 1 d D
H12G H 1.0395 0.4873 0.6559 0.163 Uiso 1 1 calc R
H12H H 1.0974 0.4949 0.6681 0.163 Uiso 1 1 calc R
C124 C 1.0737(3) 0.5229(3) 0.6063(3) 0.136(2) Uani 1 1 d D
H12I H 1.1027 0.5413 0.6058 0.163 Uiso 1 1 calc R
H12J H 1.0805 0.5000 0.5845 0.163 Uiso 1 1 calc R
C125 C 0.9826(4) 0.5895(4) 0.6999(3) 0.136(2) Uani 1 1 d D
H12K H 0.9545 0.6019 0.6824 0.204 Uiso 1 1 calc R
H12L H 1.0053 0.6106 0.7116 0.204 Uiso 1 1 calc R
H12M H 0.9702 0.5741 0.7271 0.204 Uiso 1 1 calc R
C126 C 1.0239(4) 0.5511(4) 0.5381(2) 0.136(2) Uani 1 1 d D
H12N H 0.9930 0.5660 0.5314 0.204 Uiso 1 1 calc R
H12O H 1.0228 0.5252 0.5212 0.204 Uiso 1 1 calc R
H12P H 1.0524 0.5668 0.5270 0.204 Uiso 1 1 calc R
O59 O 0.6248(3) 0.8756(2) 0.5316(4) 0.158(3) Uani 1 1 d D
N13 N 0.6830(2) 0.9247(2) 0.5248(4) 0.158(3) Uani 1 1 d D
N14 N 0.6063(2) 0.9383(2) 0.5582(4) 0.158(3) Uani 1 1 d D
C127 C 0.6379(2) 0.91236(18) 0.5381(3) 0.158(3) Uani 1 1 d D
C128 C 0.6225(3) 0.9777(2) 0.5746(4) 0.158(3) Uani 1 1 d D
H12Q H 0.6361 0.9758 0.6078 0.190 Uiso 1 1 calc R
H12R H 0.5938 0.9964 0.5746 0.190 Uiso 1 1 calc R
C129 C 0.6616(4) 0.99327(19) 0.5422(5) 0.158(3) Uani 1 1 d D
H12S H 0.6746 1.0192 0.5545 0.190 Uiso 1 1 calc R
H12T H 0.6470 0.9979 0.5097 0.190 Uiso 1 1 calc R
C130 C 0.7029(3) 0.9634(3) 0.5396(5) 0.158(3) Uani 1 1 d D
H13B H 0.7278 0.9727 0.5163 0.190 Uiso 1 1 calc R
H13C H 0.7197 0.9609 0.5714 0.190 Uiso 1 1 calc R
C131 C 0.7185(3) 0.8954(3) 0.5059(6) 0.158(3) Uani 1 1 d D
H13D H 0.7008 0.8706 0.4969 0.237 Uiso 1 1 calc R
H13E H 0.7439 0.8893 0.5306 0.237 Uiso 1 1 calc R
H13F H 0.7346 0.9067 0.4777 0.237 Uiso 1 1 calc R
C132 C 0.5583(3) 0.9237(3) 0.5757(6) 0.158(3) Uani 1 1 d D
H13G H 0.5515 0.8969 0.5626 0.237 Uiso 1 1 calc R
H13H H 0.5318 0.9422 0.5653 0.237 Uiso 1 1 calc R
H13I H 0.5595 0.9224 0.6108 0.237 Uiso 1 1 calc R
O50 O 0.4233(3) 0.6061(3) 0.6694(2) 0.0766(14) Uani 1 1 d D
O52 O 0.3391(3) 0.6302(2) 0.4663(3) 0.0824(15) Uani 1 1 d D
O56 O 0.6354(4) 0.5711(4) 0.3489(3) 0.136(2) Uani 1 1 d D
O58 O 0.71751(16) 0.5450(4) 0.5489(5) 0.158(3) Uani 1 1 d D
O60 O 0.5890(2) 0.5753(2) 1.0287(2) 0.0701(14) Uani 1 1 d D
N15 N 0.53772(17) 0.5350(2) 1.0710(2) 0.0701(14) Uani 1 1 d D
N16 N 0.61882(17) 0.5470(2) 1.0975(2) 0.0701(14) Uani 1 1 d D
C133 C 0.58196(16) 0.55275(14) 1.06521(16) 0.0701(14) Uani 1 1 d D
C134 C 0.5250(2) 0.5155(2) 1.1157(2) 0.0701(14) Uani 1 1 d D
H13J H 0.4995 0.4946 1.1095 0.084 Uiso 1 1 calc R
H13K H 0.5111 0.5355 1.1380 0.084 Uiso 1 1 calc R
C135 C 0.5705(3) 0.4969(2) 1.1376(3) 0.0701(14) Uani 1 1 d D
H13L H 0.5823 0.4748 1.1169 0.084 Uiso 1 1 calc R
H13M H 0.5625 0.4854 1.1693 0.084 Uiso 1 1 calc R
C136 C 0.6101(2) 0.5279(3) 1.1433(2) 0.0701(14) Uani 1 1 d D
H13N H 0.5998 0.5484 1.1669 0.084 Uiso 1 1 calc R
H13O H 0.6413 0.5152 1.1554 0.084 Uiso 1 1 calc R
C137 C 0.4963(2) 0.5443(3) 1.0376(3) 0.0701(14) Uani 1 1 d D
H13P H 0.5093 0.5572 1.0088 0.105 Uiso 1 1 calc R
H13Q H 0.4728 0.5625 1.0531 0.105 Uiso 1 1 calc R
H13R H 0.4791 0.5193 1.0285 0.105 Uiso 1 1 calc R
C138 C 0.6661(2) 0.5687(3) 1.0924(3) 0.0701(14) Uani 1 1 d D
H13S H 0.6678 0.5801 1.0600 0.105 Uiso 1 1 calc R
H13T H 0.6940 0.5500 1.0976 0.105 Uiso 1 1 calc R
H13U H 0.6682 0.5904 1.1161 0.105 Uiso 1 1 calc R
O61 O 0.0272(2) 0.78040(16) 0.5169(3) 0.0964(19) Uani 1 1 d D
N17 N -0.03499(17) 0.73438(18) 0.5203(3) 0.0964(19) Uani 1 1 d D
N18 N 0.04778(18) 0.71480(18) 0.5276(3) 0.0964(19) Uani 1 1 d D
C139 C 0.01350(17) 0.74367(16) 0.52153(18) 0.0964(19) Uani 1 1 d D
C140 C -0.0526(2) 0.6944(2) 0.5320(4) 0.0964(19) Uani 1 1 d D
H14A H -0.0848 0.6892 0.5153 0.116 Uiso 1 1 calc R
H14B H -0.0578 0.6924 0.5670 0.116 Uiso 1 1 calc R
C141 C -0.0151(3) 0.66402(17) 0.5171(4) 0.0964(19) Uani 1 1 d D
H14C H -0.0258 0.6368 0.5271 0.116 Uiso 1 1 calc R
H14D H -0.0124 0.6642 0.4817 0.116 Uiso 1 1 calc R
C142 C 0.0341(3) 0.67387(18) 0.5397(4) 0.0964(19) Uani 1 1 d D
H14E H 0.0322 0.6710 0.5750 0.116 Uiso 1 1 calc R
H14F H 0.0598 0.6550 0.5282 0.116 Uiso 1 1 calc R
C143 C -0.0723(2) 0.7668(2) 0.5190(5) 0.0964(19) Uani 1 1 d D
H14G H -0.0561 0.7922 0.5109 0.145 Uiso 1 1 calc R
H14H H -0.0875 0.7691 0.5506 0.145 Uiso 1 1 calc R
H14I H -0.0981 0.7605 0.4948 0.145 Uiso 1 1 calc R
C144 C 0.10035(18) 0.7260(3) 0.5352(5) 0.0964(19) Uani 1 1 d D
H14J H 0.1051 0.7542 0.5259 0.145 Uiso 1 1 calc R
H14K H 0.1214 0.7087 0.5155 0.145 Uiso 1 1 calc R
H14L H 0.1096 0.7226 0.5691 0.145 Uiso 1 1 calc R
O62 O 0.9867(2) 0.33585(18) 0.6518(3) 0.0922(18) Uani 1 1 d D
N19 N 0.9237(2) 0.2905(2) 0.6542(3) 0.0922(18) Uani 1 1 d D
N20 N 0.9983(2) 0.27445(19) 0.6183(3) 0.0922(18) Uani 1 1 d D
C145 C 0.96973(18) 0.30074(16) 0.64160(18) 0.0922(18) Uani 1 1 d D
C146 C 0.9046(2) 0.2501(2) 0.6480(3) 0.0922(18) Uani 1 1 d D
H14M H 0.8679 0.2509 0.6435 0.111 Uiso 1 1 calc R
H14N H 0.9123 0.2339 0.6770 0.111 Uiso 1 1 calc R
C147 C 0.9277(3) 0.2312(2) 0.6054(3) 0.0922(18) Uani 1 1 d D
H14O H 0.9168 0.2028 0.6025 0.111 Uiso 1 1 calc R
H14P H 0.9169 0.2456 0.5759 0.111 Uiso 1 1 calc R
C148 C 0.9830(3) 0.23306(18) 0.6109(3) 0.0922(18) Uani 1 1 d D
H14Q H 0.9940 0.2164 0.6386 0.111 Uiso 1 1 calc R
H14R H 0.9987 0.2222 0.5817 0.111 Uiso 1 1 calc R
C149 C 0.8931(3) 0.3189(3) 0.6812(5) 0.0922(18) Uani 1 1 d D
H14S H 0.9095 0.3453 0.6820 0.138 Uiso 1 1 calc R
H14T H 0.8893 0.3091 0.7140 0.138 Uiso 1 1 calc R
H14U H 0.8602 0.3214 0.6655 0.138 Uiso 1 1 calc R
C150 C 1.0510(2) 0.2839(3) 0.6108(5) 0.0922(18) Uani 1 1 d D
H15B H 1.0568 0.3126 0.6163 0.138 Uiso 1 1 calc R
H15C H 1.0597 0.2771 0.5778 0.138 Uiso 1 1 calc R
H15D H 1.0718 0.2682 0.6332 0.138 Uiso 1 1 calc R
O63 O 0.8720(5) 0.4993(3) 0.0950(3) 0.196(3) Uani 1 1 d D
N21 N 0.8982(4) 0.5629(2) 0.1107(3) 0.196(3) Uani 1 1 d D
N22 N 0.8903(4) 0.5163(3) 0.1721(3) 0.196(3) Uani 1 1 d D
C151 C 0.8867(2) 0.5258(2) 0.1255(3) 0.196(3) Uani 1 1 d D
C152 C 0.9220(5) 0.5919(3) 0.1425(4) 0.196(3) Uani 1 1 d D
H15E H 0.9139 0.6195 0.1317 0.236 Uiso 1 1 calc R
H15F H 0.9586 0.5885 0.1420 0.236 Uiso 1 1 calc R
C153 C 0.9039(6) 0.5857(3) 0.1922(3) 0.196(3) Uani 1 1 d D
H15G H 0.9216 0.6043 0.2146 0.236 Uiso 1 1 calc R
H15H H 0.8678 0.5917 0.1933 0.236 Uiso 1 1 calc R
C154 C 0.9132(5) 0.5433(4) 0.2069(3) 0.196(3) Uani 1 1 d D
H15I H 0.9496 0.5382 0.2090 0.236 Uiso 1 1 calc R
H15J H 0.8991 0.5384 0.2389 0.236 Uiso 1 1 calc R
C155 C 0.9003(7) 0.5713(4) 0.0590(3) 0.196(3) Uani 1 1 d D
H15K H 0.8825 0.5501 0.0412 0.295 Uiso 1 1 calc R
H15L H 0.9352 0.5720 0.0492 0.295 Uiso 1 1 calc R
H15M H 0.8846 0.5973 0.0522 0.295 Uiso 1 1 calc R
C156 C 0.8848(7) 0.4740(3) 0.1868(4) 0.196(3) Uani 1 1 d D
H15N H 0.8687 0.4588 0.1607 0.295 Uiso 1 1 calc R
H15O H 0.8643 0.4726 0.2154 0.295 Uiso 1 1 calc R
H15P H 0.9178 0.4625 0.1939 0.295 Uiso 1 1 calc R
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
O35 Mo1 O23 89.2(3) 3_666 .
O35 Mo1 O1 91.7(3) 3_666 .
O23 Mo1 O1 177.6(3) . .
O35 Mo1 Mo2 91.8(2) 3_666 .
O23 Mo1 Mo2 91.5(2) . .
O1 Mo1 Mo2 90.8(2) . .
O35 Mo1 O25 175.1(3) 3_666 .
O23 Mo1 O25 88.8(3) . .
O1 Mo1 O25 90.2(3) . .
Mo2 Mo1 O25 92.7(2) . .
O35 Mo1 O49 82.4(3) 3_666 .
O23 Mo1 O49 85.8(3) . .
O1 Mo1 O49 92.1(3) . .
Mo2 Mo1 O49 173.58(15) . .
O25 Mo1 O49 93.0(3) . .
O24 Mo2 O2 177.0(3) . .
O24 Mo2 O26 89.8(3) . .
O2 Mo2 O26 90.0(3) . .
O24 Mo2 O36 88.3(3) . 3_666
O2 Mo2 O36 91.9(3) . 3_666
O26 Mo2 O36 177.6(3) . 3_666
O24 Mo2 Mo1 91.8(2) . .
O2 Mo2 Mo1 91.2(2) . .
O26 Mo2 Mo1 90.5(3) . .
O36 Mo2 Mo1 91.1(2) 3_666 .
O24 Mo2 O50 88.3(3) . .
O2 Mo2 O50 88.7(3) . .
O26 Mo2 O50 88.5(3) . .
O36 Mo2 O50 90.0(3) 3_666 .
Mo1 Mo2 O50 178.9(3) . .
O47 Mo3 O37 178.6(3) . 3_666
O47 Mo3 O3 89.1(3) . .
O37 Mo3 O3 90.4(3) 3_666 .
O47 Mo3 O5 92.0(3) . .
O37 Mo3 O5 88.5(3) 3_666 .
O3 Mo3 O5 178.0(3) . .
O47 Mo3 Mo4 90.6(2) . .
O37 Mo3 Mo4 90.7(3) 3_666 .
O3 Mo3 Mo4 92.2(3) . .
O5 Mo3 Mo4 89.6(2) . .
O47 Mo3 O51 78.1(3) . .
O37 Mo3 O51 100.7(3) 3_666 .
O3 Mo3 O51 92.7(3) . .
O5 Mo3 O51 85.8(3) . .
Mo4 Mo3 O51 167.60(16) . .
O38 Mo4 O48 176.7(3) 3_666 .
O38 Mo4 O6 88.4(3) 3_666 .
O48 Mo4 O6 91.1(3) . .
O38 Mo4 O4 91.1(3) 3_666 .
O48 Mo4 O4 89.2(3) . .
O6 Mo4 O4 176.2(3) . .
O38 Mo4 Mo3 91.3(2) 3_666 .
O48 Mo4 Mo3 91.9(2) . .
O6 Mo4 Mo3 92.8(2) . .
O4 Mo4 Mo3 91.0(2) . .
O38 Mo4 O52 85.6(3) 3_666 .
O48 Mo4 O52 91.1(3) . .
O6 Mo4 O52 86.9(3) . .
O4 Mo4 O52 89.2(3) . .
Mo3 Mo4 O52 177.0(3) . .
O9 Mo5 O7 88.8(3) . .
O9 Mo5 O21 91.4(3) . 3_666
O7 Mo5 O21 176.1(3) . 3_666
O9 Mo5 Mo6 91.2(2) . .
O7 Mo5 Mo6 92.1(2) . .
O21 Mo5 Mo6 91.8(2) 3_666 .
O9 Mo5 O19 177.0(3) . 3_666
O7 Mo5 O19 89.2(3) . 3_666
O21 Mo5 O19 90.4(3) 3_666 3_666
Mo6 Mo5 O19 91.2(2) . 3_666
O9 Mo5 O53 86.7(3) . .
O7 Mo5 O53 82.2(3) . .
O21 Mo5 O53 93.9(3) 3_666 .
Mo6 Mo5 O53 173.95(17) . .
O19 Mo5 O53 90.7(3) 3_666 .
O22 Mo6 O8 176.9(3) 3_666 .
O22 Mo6 O10 90.4(3) 3_666 .
O8 Mo6 O10 89.6(3) . .
O22 Mo6 Mo5 91.4(2) 3_666 .
O8 Mo6 Mo5 91.8(2) . .
O10 Mo6 Mo5 92.5(2) . .
O22 Mo6 O20 90.8(3) 3_666 3_666
O8 Mo6 O20 88.9(3) . 3_666
O10 Mo6 O20 176.3(3) . 3_666
Mo5 Mo6 O20 90.9(2) . 3_666
O33 Mo7 O11 89.4(3) . .
O33 Mo7 O31 177.2(3) . .
O11 Mo7 O31 89.6(3) . .
O33 Mo7 Mo8 91.0(2) . .
O11 Mo7 Mo8 90.8(2) . .
O31 Mo7 Mo8 91.6(2) . .
O33 Mo7 O13 89.7(3) . .
O11 Mo7 O13 177.4(3) . .
O31 Mo7 O13 91.2(3) . .
Mo8 Mo7 O13 91.6(2) . .
O33 Mo7 O55 80.6(3) . .
O11 Mo7 O55 87.8(3) . .
O31 Mo7 O55 96.8(3) . .
Mo8 Mo7 O55 171.52(19) . .
O13 Mo7 O55 89.6(3) . .
O14 Mo8 O34 88.3(3) . .
O14 Mo8 Mo7 92.1(2) . .
O34 Mo8 Mo7 92.0(2) . .
O14 Mo8 O12 175.7(3) . .
O34 Mo8 O12 89.7(3) . .
Mo7 Mo8 O12 91.8(2) . .
O14 Mo8 O32 91.4(3) . .
O34 Mo8 O32 177.2(3) . .
Mo7 Mo8 O32 90.8(2) . .
O12 Mo8 O32 90.4(3) . .
O14 Mo8 O56 88.6(4) . .
O34 Mo8 O56 90.7(4) . .
Mo7 Mo8 O56 177.2(3) . .
O12 Mo8 O56 87.6(4) . .
O32 Mo8 O56 86.5(4) . .
O39 Mo9 O17 89.8(3) . .
O39 Mo9 O41 178.3(3) . .
O17 Mo9 O41 90.9(3) . .
O39 Mo9 O15 88.4(3) . .
O17 Mo9 O15 176.0(3) . .
O41 Mo9 O15 90.8(3) . .
O39 Mo9 Mo10 90.6(2) . .
O17 Mo9 Mo10 92.2(2) . .
O41 Mo9 Mo10 90.9(2) . .
O15 Mo9 Mo10 91.4(2) . .
O39 Mo9 O57 83.1(3) . .
O17 Mo9 O57 89.3(3) . .
O41 Mo9 O57 95.4(3) . .
O15 Mo9 O57 87.0(3) . .
Mo10 Mo9 O57 173.5(2) . .
O40 Mo10 O16 89.4(3) . .
O40 Mo10 O42 177.0(3) . .
O16 Mo10 O42 90.0(3) . .
O40 Mo10 O18 88.3(3) . .
O16 Mo10 O18 175.5(3) . .
O42 Mo10 O18 92.1(3) . .
O40 Mo10 Mo9 91.7(2) . .
O16 Mo10 Mo9 92.0(2) . .
O42 Mo10 Mo9 91.3(2) . .
O18 Mo10 Mo9 91.9(2) . .
O40 Mo10 O58 90.3(4) . .
O16 Mo10 O58 87.9(4) . .
O42 Mo10 O58 86.7(4) . .
O18 Mo10 O58 88.3(4) . .
Mo9 Mo10 O58 178.0(3) . .
O29 Mo11 O45 90.8(3) . .
O29 Mo11 O27 177.7(4) . .
O45 Mo11 O27 89.3(3) . .
O29 Mo11 O43 88.1(3) . .
O45 Mo11 O43 176.3(3) . .
O27 Mo11 O43 91.6(3) . .
O29 Mo11 Mo12 91.1(3) . .
O45 Mo11 Mo12 92.0(2) . .
O27 Mo11 Mo12 91.1(3) . .
O43 Mo11 Mo12 91.5(2) . .
O29 Mo11 O59 88.8(4) . .
O45 Mo11 O59 84.7(4) . .
O27 Mo11 O59 88.9(4) . .
O43 Mo11 O59 91.7(4) . .
Mo12 Mo11 O59 176.7(3) . .
O46 Mo12 O44 176.5(3) . .
O46 Mo12 O28 89.1(3) . .
O44 Mo12 O28 92.0(3) . .
O46 Mo12 O30 91.1(3) . .
O44 Mo12 O30 87.5(3) . .
O28 Mo12 O30 175.5(4) . .
O46 Mo12 Mo11 91.8(2) . .
O44 Mo12 Mo11 91.5(2) . .
O28 Mo12 Mo11 92.1(3) . .
O30 Mo12 Mo11 92.4(2) . .
C1 O1 Mo1 119.2(8) . .
C1 O2 Mo2 121.5(8) . .
C8 O3 Mo3 116.5(8) . .
C8 O4 Mo4 115.4(8) . .
C9 O5 Mo3 118.2(8) . .
C9 O6 Mo4 116.9(8) . .
C16 O7 Mo5 115.0(9) . .
C16 O8 Mo6 114.5(8) . .
C17 O9 Mo5 118.7(8) . .
C17 O10 Mo6 114.8(8) . .
C24 O11 Mo7 119.4(8) . .
C24 O12 Mo8 117.0(8) . .
C25 O13 Mo7 113.7(9) . .
C25 O14 Mo8 113.0(8) . .
C32 O15 Mo9 116.1(8) . .
C32 O16 Mo10 117.3(8) . .
C33 O17 Mo9 115.6(8) . .
C33 O18 Mo10 116.0(8) . .
C40 O19 Mo5 117.2(9) . 3_666
C40 O20 Mo6 118.0(8) . 3_666
C41 O21 Mo5 118.0(8) . 3_666
C41 O22 Mo6 118.1(8) . 3_666
C48 O23 Mo1 116.2(8) . .
C48 O24 Mo2 115.5(8) . .
C49 O25 Mo1 114.7(9) . .
C49 O26 Mo2 117.0(8) . .
C56 O27 Mo11 115.8(9) . .
C56 O28 Mo12 116.3(9) . .
C57 O29 Mo11 118.6(8) . .
C57 O30 Mo12 114.4(8) . .
C64 O31 Mo7 118.3(8) . .
C64 O32 Mo8 119.3(8) . .
C65 O33 Mo7 117.5(9) . .
C65 O34 Mo8 113.7(8) . .
C72 O35 Mo1 118.9(9) . 3_666
C72 O36 Mo2 115.0(8) . 3_666
C73 O37 Mo3 117.0(9) . 3_666
C73 O38 Mo4 116.5(9) . 3_666
C80 O39 Mo9 119.4(9) . .
C80 O40 Mo10 118.1(9) . .
C81 O41 Mo9 115.5(9) . .
C81 O42 Mo10 116.3(9) . .
C88 O43 Mo11 114.7(8) . .
C88 O44 Mo12 117.1(9) . .
C89 O45 Mo11 114.5(9) . .
C89 O46 Mo12 114.3(8) . .
C96 O47 Mo3 116.3(9) . .
C96 O48 Mo4 116.8(9) . .
O2 C1 O1 117.2(11) . .
O2 C1 C2 123.8(12) . .
O1 C1 C2 118.9(11) . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.2(8) . .
C7 C2 C1 117.7(8) . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C8 117.0(8) . .
C7 C6 C8 122.6(8) . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O3 C8 O4 124.9(12) . .
O3 C8 C6 121.3(11) . .
O4 C8 C6 113.8(12) . .
O6 C9 O5 122.4(13) . .
O6 C9 C10 120.9(13) . .
O5 C9 C10 116.7(13) . .
C11 C10 C15 120.0 . .
C11 C10 C9 121.2(9) . .
C15 C10 C9 118.8(9) . .
C12 C11 C10 120.0 . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C16 119.2(8) . .
C15 C14 C16 120.6(8) . .
C14 C15 C10 120.0 . .
C14 C15 H15A 120.0 . .
C10 C15 H15A 120.0 . .
O7 C16 O8 126.7(13) . .
O7 C16 C14 116.7(12) . .
O8 C16 C14 116.6(12) . .
O9 C17 O10 122.6(12) . .
O9 C17 C18 121.3(11) . .
O10 C17 C18 115.6(12) . .
C19 C18 C23 120.0 . .
C19 C18 C17 118.9(8) . .
C23 C18 C17 121.1(8) . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C24 120.1(8) . .
C23 C22 C24 119.7(8) . .
C22 C23 C18 120.0 . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
O11 C24 O12 120.8(12) . .
O11 C24 C22 121.5(11) . .
O12 C24 C22 117.7(12) . .
O13 C25 O14 129.5(13) . .
O13 C25 C26 117.0(12) . .
O14 C25 C26 113.4(11) . .
C27 C26 C31 120.0 . .
C27 C26 C25 119.0(8) . .
C31 C26 C25 120.3(8) . .
C26 C27 C28 120.0 . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C32 121.7(8) . .
C31 C30 C32 118.2(8) . .
C30 C31 C26 120.0 . .
C30 C31 H31A 120.0 . .
C26 C31 H31A 120.0 . .
O15 C32 O16 123.2(12) . .
O15 C32 C30 117.4(11) . .
O16 C32 C30 119.4(12) . .
O17 C33 O18 124.3(12) . .
O17 C33 C34 119.9(12) . .
O18 C33 C34 115.7(11) . .
C35 C34 C39 120.0 . .
C35 C34 C33 118.4(8) . .
C39 C34 C33 121.3(8) . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 C40 119.6(8) . .
C37 C38 C40 120.4(8) . .
C38 C39 C34 120.0 . .
C38 C39 H39A 120.0 . .
C34 C39 H39A 120.0 . .
O20 C40 O19 122.6(13) . .
O20 C40 C38 119.0(12) . .
O19 C40 C38 118.2(13) . .
O21 C41 O22 120.8(12) . .
O21 C41 C42 120.6(12) . .
O22 C41 C42 118.4(12) . .
C43 C42 C47 120.0 . .
C43 C42 C41 119.5(8) . .
C47 C42 C41 120.5(8) . .
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 C48 120.8(8) . .
C45 C46 C48 119.1(7) . .
C46 C47 C42 120.0 . .
C46 C47 H47A 120.0 . .
C42 C47 H47A 120.0 . .
O23 C48 O24 124.9(12) . .
O23 C48 C46 120.3(11) . .
O24 C48 C46 114.7(11) . .
O25 C49 O26 125.0(14) . .
O25 C49 C50 120.1(14) . .
O26 C49 C50 115.0(12) . .
C51 C50 C55 120.0 . .
C51 C50 C49 117.7(9) . .
C55 C50 C49 121.9(9) . .
C52 C51 C50 120.0 . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53A 120.0 . .
C52 C53 H53A 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C56 118.2(9) . .
C53 C54 C56 121.8(9) . .
C54 C55 C50 120.0 . .
C54 C55 H55A 120.0 . .
C50 C55 H55A 120.0 . .
O28 C56 O27 124.7(13) . .
O28 C56 C54 119.1(14) . .
O27 C56 C54 116.2(13) . .
O29 C57 O30 123.4(12) . .
O29 C57 C58 121.9(12) . .
O30 C57 C58 114.7(11) . .
C59 C58 C63 120.0 . .
C59 C58 C57 117.3(8) . .
C63 C58 C57 122.4(8) . .
C60 C59 C58 120.0 . .
C60 C59 H59A 120.0 . .
C58 C59 H59A 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60A 120.0 . .
C59 C60 H60A 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61A 120.0 . .
C62 C61 H61A 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 C64 120.6(8) . .
C61 C62 C64 119.4(8) . .
C62 C63 C58 120.0 . .
C62 C63 H63A 120.0 . .
C58 C63 H63A 120.0 . .
O32 C64 O31 119.9(12) . .
O32 C64 C62 121.5(11) . .
O31 C64 C62 118.6(12) . .
O33 C65 O34 125.8(14) . .
O33 C65 C66 120.1(13) . .
O34 C65 C66 114.1(12) . .
C67 C66 C71 120.0 . .
C67 C66 C65 119.9(8) . .
C71 C66 C65 120.0(8) . .
C66 C67 C68 120.0 . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
C69 C68 C67 120.0 . .
C69 C68 H68A 120.0 . .
C67 C68 H68A 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69A 120.0 . .
C70 C69 H69A 120.0 . .
C71 C70 C69 120.0 . .
C71 C70 C72 124.1(9) . .
C69 C70 C72 115.9(8) . .
C70 C71 C66 120.0 . .
C70 C71 H71A 120.0 . .
C66 C71 H71A 120.0 . .
O35 C72 O36 123.2(13) . .
O35 C72 C70 126.0(13) . .
O36 C72 C70 110.6(12) . .
O37 C73 O38 123.4(14) . .
O37 C73 C74 118.1(13) . .
O38 C73 C74 117.9(14) . .
C75 C74 C79 120.0 . .
C75 C74 C73 120.9(9) . .
C79 C74 C73 118.9(9) . .
C74 C75 C76 120.0 . .
C74 C75 H75A 120.0 . .
C76 C75 H75A 120.0 . .
C77 C76 C75 120.0 . .
C77 C76 H76A 120.0 . .
C75 C76 H76A 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H77A 120.0 . .
C78 C77 H77A 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 C80 118.5(8) . .
C79 C78 C80 121.4(8) . .
C78 C79 C74 120.0 . .
C78 C79 H79A 120.0 . .
C74 C79 H79A 120.0 . .
O39 C80 O40 120.3(13) . .
O39 C80 C78 122.4(12) . .
O40 C80 C78 117.2(12) . .
O41 C81 O42 125.9(14) . .
O41 C81 C82 115.3(12) . .
O42 C81 C82 118.8(12) . .
C83 C82 C87 120.0 . .
C83 C82 C81 122.0(8) . .
C87 C82 C81 117.9(8) . .
C82 C83 C84 120.0 . .
C82 C83 H83A 120.0 . .
C84 C83 H83A 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 H84A 120.0 . .
C83 C84 H84A 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85A 120.0 . .
C84 C85 H85A 120.0 . .
C85 C86 C87 120.0 . .
C85 C86 C88 118.8(8) . .
C87 C86 C88 121.1(8) . .
C86 C87 C82 120.0 . .
C86 C87 H87A 120.0 . .
C82 C87 H87A 120.0 . .
O44 C88 O43 125.1(13) . .
O44 C88 C86 118.2(13) . .
O43 C88 C86 116.7(12) . .
O45 C89 O46 127.1(13) . .
O45 C89 C90 119.8(13) . .
O46 C89 C90 112.9(12) . .
C91 C90 C95 120.0 . .
C91 C90 C89 118.1(9) . .
C95 C90 C89 121.7(9) . .
C90 C91 C92 120.0 . .
C90 C91 H91A 120.0 . .
C92 C91 H91A 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 C96 118.0(9) . .
C93 C94 C96 121.7(9) . .
C94 C95 C90 120.0 . .
C94 C95 H95A 120.0 . .
C90 C95 H95A 120.0 . .
O48 C96 O47 124.3(14) . .
O48 C96 C94 120.4(13) . .
O47 C96 C94 115.2(13) . .
C97 O49 Mo1 162.4(3) . .
C97 N1 C100 121.9(6) . .
C97 N1 C101 119.7(6) . .
C100 N1 C101 117.0(6) . .
C97 N2 C98 121.9(7) . .
C97 N2 C102 119.6(7) . .
C98 N2 C102 116.9(6) . .
O49 C97 N1 119.9(6) . .
O49 C97 N2 119.8(6) . .
N1 C97 N2 120.3(5) . .
N2 C98 C99 109.5(6) . .
N2 C98 H98A 109.8 . .
C99 C98 H98A 109.8 . .
N2 C98 H98B 109.8 . .
C99 C98 H98B 109.8 . .
H98A C98 H98B 108.2 . .
C98 C99 C100 109.3(5) . .
C98 C99 H99A 109.8 . .
C100 C99 H99A 109.8 . .
C98 C99 H99B 109.8 . .
C100 C99 H99B 109.8 . .
H99A C99 H99B 108.3 . .
N1 C100 C99 109.5(6) . .
N1 C100 H10A 109.8 . .
C99 C100 H10A 109.8 . .
N1 C100 H10B 109.8 . .
C99 C100 H10B 109.8 . .
H10A C100 H10B 108.2 . .
N1 C101 H10C 109.5 . .
N1 C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
N1 C101 H10E 109.5 . .
H10C C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N2 C102 H10F 109.5 . .
N2 C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
N2 C102 H10H 109.5 . .
H10F C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C103 O51 Mo3 136.2(4) . .
C103 N3 C104 121.8(6) . .
C103 N3 C107 119.7(6) . .
C104 N3 C107 117.1(6) . .
C103 N4 C106 121.9(6) . .
C103 N4 C108 119.8(6) . .
C106 N4 C108 117.6(5) . .
O51 C103 N4 119.9(5) . .
O51 C103 N3 119.9(5) . .
N4 C103 N3 120.2(5) . .
N3 C104 C105 109.5(5) . .
N3 C104 H10I 109.8 . .
C105 C104 H10I 109.8 . .
N3 C104 H10J 109.8 . .
C105 C104 H10J 109.8 . .
H10I C104 H10J 108.2 . .
C104 C105 C106 109.3(6) . .
C104 C105 H10K 109.8 . .
C106 C105 H10K 109.8 . .
C104 C105 H10L 109.8 . .
C106 C105 H10L 109.8 . .
H10K C105 H10L 108.3 . .
N4 C106 C105 109.5(6) . .
N4 C106 H10M 109.8 . .
C105 C106 H10M 109.8 . .
N4 C106 H10N 109.8 . .
C105 C106 H10N 109.8 . .
H10M C106 H10N 108.2 . .
N4 C108 H10O 109.5 . .
N4 C108 H10P 109.5 . .
H10O C108 H10P 109.5 . .
N4 C108 H10Q 109.5 . .
H10O C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
N3 C107 H10R 109.5 . .
N3 C107 H10S 109.5 . .
H10R C107 H10S 109.5 . .
N3 C107 H10T 109.5 . .
H10R C107 H10T 109.5 . .
H10S C107 H10T 109.5 . .
C109 O53 Mo5 132.2(5) . .
C109 N7 C110 121.7(5) . .
C109 N7 C114 119.3(6) . .
C110 N7 C114 116.7(5) . .
C109 N8 C112 122.2(5) . .
C109 N8 C113 120.2(5) . .
C112 N8 C113 117.4(5) . .
O53 C109 N8 120.0(4) . .
O53 C109 N7 119.7(5) . .
N8 C109 N7 120.3(6) . .
N7 C110 C111 109.6(6) . .
N7 C110 H11B 109.8 . .
C111 C110 H11B 109.8 . .
N7 C110 H11C 109.8 . .
C111 C110 H11C 109.8 . .
H11B C110 H11C 108.2 . .
C110 C111 C112 109.3(6) . .
C110 C111 H11D 109.8 . .
C112 C111 H11D 109.8 . .
C110 C111 H11E 109.8 . .
C112 C111 H11E 109.8 . .
H11D C111 H11E 108.3 . .
N8 C112 C111 109.5(6) . .
N8 C112 H11F 109.8 . .
C111 C112 H11F 109.8 . .
N8 C112 H11G 109.8 . .
C111 C112 H11G 109.8 . .
H11F C112 H11G 108.2 . .
N8 C113 H11H 109.5 . .
N8 C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
N8 C113 H11J 109.5 . .
H11H C113 H11J 109.5 . .
H11I C113 H11J 109.5 . .
N7 C114 H11K 109.5 . .
N7 C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
N7 C114 H11M 109.5 . .
H11K C114 H11M 109.5 . .
H11L C114 H11M 109.5 . .
C115 O55 Mo7 167.1(3) . .
C115 N9 C118 121.5(6) . .
C115 N9 C119 119.6(5) . .
C118 N9 C119 116.9(6) . .
C115 N10 C116 121.5(5) . .
C115 N10 C120 119.5(6) . .
C116 N10 C120 116.9(5) . .
O55 C115 N9 120.1(5) . .
O55 C115 N10 120.2(6) . .
N9 C115 N10 119.9(7) . .
N10 C116 C117 109.5(6) . .
N10 C116 H11N 109.8 . .
C117 C116 H11N 109.8 . .
N10 C116 H11O 109.8 . .
C117 C116 H11O 109.8 . .
H11N C116 H11O 108.2 . .
C116 C117 C118 109.5(6) . .
C116 C117 H11P 109.8 . .
C118 C117 H11P 109.8 . .
C116 C117 H11Q 109.8 . .
C118 C117 H11Q 109.8 . .
H11P C117 H11Q 108.2 . .
N9 C118 C117 109.5(6) . .
N9 C118 H11R 109.8 . .
C117 C118 H11R 109.8 . .
N9 C118 H11S 109.8 . .
C117 C118 H11S 109.8 . .
H11R C118 H11S 108.2 . .
N9 C119 H11T 109.5 . .
N9 C119 H11U 109.5 . .
H11T C119 H11U 109.5 . .
N9 C119 H11V 109.5 . .
H11T C119 H11V 109.5 . .
H11U C119 H11V 109.5 . .
N10 C120 H12B 109.5 . .
N10 C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
N10 C120 H12D 109.5 . .
H12B C120 H12D 109.5 . .
H12C C120 H12D 109.5 . .
C121 O57 Mo9 132.0(5) . .
C121 N11 C124 121.6(6) . .
C121 N11 C126 119.4(5) . .
C124 N11 C126 116.7(5) . .
C121 N12 C122 121.7(5) . .
C121 N12 C125 119.4(6) . .
C122 N12 C125 116.7(6) . .
O57 C121 N12 119.9(7) . .
O57 C121 N11 119.9(6) . .
N12 C121 N11 120.2(4) . .
N12 C122 C123 109.5(7) . .
N12 C122 H12E 109.8 . .
C123 C122 H12E 109.8 . .
N12 C122 H12F 109.8 . .
C123 C122 H12F 109.8 . .
H12E C122 H12F 108.2 . .
C122 C123 C124 109.3(6) . .
C122 C123 H12G 109.8 . .
C124 C123 H12G 109.8 . .
C122 C123 H12H 109.8 . .
C124 C123 H12H 109.8 . .
H12G C123 H12H 108.3 . .
N11 C124 C123 109.4(5) . .
N11 C124 H12I 109.8 . .
C123 C124 H12I 109.8 . .
N11 C124 H12J 109.8 . .
C123 C124 H12J 109.8 . .
H12I C124 H12J 108.2 . .
N12 C125 H12K 109.5 . .
N12 C125 H12L 109.5 . .
H12K C125 H12L 109.5 . .
N12 C125 H12M 109.5 . .
H12K C125 H12M 109.5 . .
H12L C125 H12M 109.5 . .
N11 C126 H12N 109.5 . .
N11 C126 H12O 109.5 . .
H12N C126 H12O 109.5 . .
N11 C126 H12P 109.5 . .
H12N C126 H12P 109.5 . .
H12O C126 H12P 109.5 . .
C127 O59 Mo11 173.3(7) . .
C127 N13 C130 121.6(7) . .
C127 N13 C131 119.5(7) . .
C130 N13 C131 116.9(7) . .
C127 N14 C128 121.7(7) . .
C127 N14 C132 119.6(7) . .
C128 N14 C132 116.9(7) . .
O59 C127 N14 119.9(6) . .
O59 C127 N13 119.9(5) . .
N14 C127 N13 120.1(5) . .
N14 C128 C129 109.5(6) . .
N14 C128 H12Q 109.8 . .
C129 C128 H12Q 109.8 . .
N14 C128 H12R 109.8 . .
C129 C128 H12R 109.8 . .
H12Q C128 H12R 108.2 . .
C128 C129 C130 109.3(6) . .
C128 C129 H12S 109.8 . .
C130 C129 H12S 109.8 . .
C128 C129 H12T 109.8 . .
C130 C129 H12T 109.8 . .
H12S C129 H12T 108.3 . .
N13 C130 C129 109.4(6) . .
N13 C130 H13B 109.8 . .
C129 C130 H13B 109.8 . .
N13 C130 H13C 109.8 . .
C129 C130 H13C 109.8 . .
H13B C130 H13C 108.2 . .
N13 C131 H13D 109.5 . .
N13 C131 H13E 109.5 . .
H13D C131 H13E 109.5 . .
N13 C131 H13F 109.5 . .
H13D C131 H13F 109.5 . .
H13E C131 H13F 109.5 . .
N14 C132 H13G 109.5 . .
N14 C132 H13H 109.5 . .
H13G C132 H13H 109.5 . .
N14 C132 H13I 109.5 . .
H13G C132 H13I 109.5 . .
H13H C132 H13I 109.5 . .
C133 N15 C134 121.6(5) . .
C133 N15 C137 119.5(6) . .
C134 N15 C137 116.8(6) . .
C133 N16 C136 121.8(6) . .
C133 N16 C138 119.6(6) . .
C136 N16 C138 116.9(5) . .
O60 C133 N16 120.0(5) . .
O60 C133 N15 119.9(7) . .
N16 C133 N15 120.1(7) . .
N15 C134 C135 109.6(6) . .
N15 C134 H13J 109.8 . .
C135 C134 H13J 109.8 . .
N15 C134 H13K 109.8 . .
C135 C134 H13K 109.8 . .
H13J C134 H13K 108.2 . .
C134 C135 C136 109.5(6) . .
C134 C135 H13L 109.8 . .
C136 C135 H13L 109.8 . .
C134 C135 H13M 109.8 . .
C136 C135 H13M 109.8 . .
H13L C135 H13M 108.2 . .
N16 C136 C135 109.6(6) . .
N16 C136 H13N 109.8 . .
C135 C136 H13N 109.8 . .
N16 C136 H13O 109.8 . .
C135 C136 H13O 109.8 . .
H13N C136 H13O 108.2 . .
N15 C137 H13P 109.5 . .
N15 C137 H13Q 109.5 . .
H13P C137 H13Q 109.5 . .
N15 C137 H13R 109.5 . .
H13P C137 H13R 109.5 . .
H13Q C137 H13R 109.5 . .
N16 C138 H13S 109.5 . .
N16 C138 H13T 109.5 . .
H13S C138 H13T 109.5 . .
N16 C138 H13U 109.5 . .
H13S C138 H13U 109.5 . .
H13T C138 H13U 109.5 . .
C139 N17 C140 121.8(6) . .
C139 N17 C143 119.6(6) . .
C140 N17 C143 116.7(7) . .
C139 N18 C142 121.7(6) . .
C139 N18 C144 119.5(7) . .
C142 N18 C144 116.8(6) . .
O61 C139 N17 119.9(4) . .
O61 C139 N18 119.8(6) . .
N17 C139 N18 120.3(7) . .
N17 C140 C141 109.4(3) . .
N17 C140 H14A 109.8 . .
C141 C140 H14A 109.8 . .
N17 C140 H14B 109.8 . .
C141 C140 H14B 109.8 . .
H14A C140 H14B 108.2 . .
C142 C141 C140 109.3(7) . .
C142 C141 H14C 109.8 . .
C140 C141 H14C 109.8 . .
C142 C141 H14D 109.8 . .
C140 C141 H14D 109.8 . .
H14C C141 H14D 108.3 . .
N18 C142 C141 109.5(6) . .
N18 C142 H14E 109.8 . .
C141 C142 H14E 109.8 . .
N18 C142 H14F 109.8 . .
C141 C142 H14F 109.8 . .
H14E C142 H14F 108.2 . .
N17 C143 H14G 109.5 . .
N17 C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
N17 C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
N18 C144 H14J 109.5 . .
N18 C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
N18 C144 H14L 109.5 . .
H14J C144 H14L 109.5 . .
H14K C144 H14L 109.5 . .
C145 N19 C146 122.1(5) . .
C145 N19 C149 120.0(5) . .
C146 N19 C149 117.3(5) . .
C145 N20 C148 121.7(5) . .
C145 N20 C150 119.6(6) . .
C148 N20 C150 116.9(5) . .
O62 C145 N19 120.0(4) . .
O62 C145 N20 119.8(5) . .
N19 C145 N20 120.2(4) . .
N19 C146 C147 109.5(5) . .
N19 C146 H14M 109.8 . .
C147 C146 H14M 109.8 . .
N19 C146 H14N 109.8 . .
C147 C146 H14N 109.8 . .
H14M C146 H14N 108.2 . .
C148 C147 C146 109.2(5) . .
C148 C147 H14O 109.8 . .
C146 C147 H14O 109.8 . .
C148 C147 H14P 109.8 . .
C146 C147 H14P 109.8 . .
H14O C147 H14P 108.3 . .
N20 C148 C147 109.5(5) . .
N20 C148 H14Q 109.8 . .
C147 C148 H14Q 109.8 . .
N20 C148 H14R 109.8 . .
C147 C148 H14R 109.8 . .
H14Q C148 H14R 108.2 . .
N19 C149 H14S 109.5 . .
N19 C149 H14T 109.5 . .
H14S C149 H14T 109.5 . .
N19 C149 H14U 109.5 . .
H14S C149 H14U 109.5 . .
H14T C149 H14U 109.5 . .
N20 C150 H15B 109.5 . .
N20 C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
N20 C150 H15D 109.5 . .
H15B C150 H15D 109.5 . .
H15C C150 H15D 109.5 . .
C151 N21 C152 121.6(7) . .
C151 N21 C155 119.5(6) . .
C152 N21 C155 116.7(7) . .
C151 N22 C154 121.8(7) . .
C151 N22 C156 119.3(6) . .
C154 N22 C156 116.6(7) . .
O63 C151 N21 119.8(6) . .
O63 C151 N22 119.8(6) . .
N21 C151 N22 120.3(4) . .
N21 C152 C153 109.3(6) . .
N21 C152 H15E 109.8 . .
C153 C152 H15E 109.8 . .
N21 C152 H15F 109.8 . .
C153 C152 H15F 109.8 . .
H15E C152 H15F 108.3 . .
C154 C153 C152 109.3(6) . .
C154 C153 H15G 109.8 . .
C152 C153 H15G 109.8 . .
C154 C153 H15H 109.8 . .
C152 C153 H15H 109.8 . .
H15G C153 H15H 108.3 . .
N22 C154 C153 109.5(6) . .
N22 C154 H15I 109.8 . .
C153 C154 H15I 109.8 . .
N22 C154 H15J 109.8 . .
C153 C154 H15J 109.8 . .
H15I C154 H15J 108.2 . .
N21 C155 H15K 109.5 . .
N21 C155 H15L 109.5 . .
H15K C155 H15L 109.5 . .
N21 C155 H15M 109.5 . .
H15K C155 H15M 109.5 . .
H15L C155 H15M 109.5 . .
N22 C156 H15N 109.5 . .
N22 C156 H15O 109.5 . .
H15N C156 H15O 109.5 . .
N22 C156 H15P 109.5 . .
H15N C156 H15P 109.5 . .
H15O C156 H15P 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O35 2.097(8) 3_666
Mo1 O23 2.111(8) .
Mo1 O1 2.115(8) .
Mo1 Mo2 2.127(2) .
Mo1 O25 2.128(8) .
Mo1 O49 2.442(5) .
Mo2 O24 2.106(8) .
Mo2 O2 2.106(8) .
Mo2 O26 2.113(9) .
Mo2 O36 2.118(8) 3_666
Mo2 O50 2.401(9) .
Mo3 O47 2.090(8) .
Mo3 O37 2.097(8) 3_666
Mo3 O3 2.101(8) .
Mo3 O5 2.115(8) .
Mo3 Mo4 2.138(2) .
Mo3 O51 2.469(7) .
Mo4 O38 2.092(8) 3_666
Mo4 O48 2.096(8) .
Mo4 O6 2.106(8) .
Mo4 O4 2.126(8) .
Mo4 O52 2.400(8) .
Mo5 O9 2.074(8) .
Mo5 O7 2.082(8) .
Mo5 O21 2.085(8) 3_666
Mo5 Mo6 2.116(2) .
Mo5 O19 2.117(9) 3_666
Mo5 O53 2.359(8) .
Mo6 O22 2.082(8) 3_666
Mo6 O8 2.091(8) .
Mo6 O10 2.096(8) .
Mo6 O20 2.117(8) 3_666
Mo7 O33 2.096(8) .
Mo7 O11 2.106(7) .
Mo7 O31 2.116(8) .
Mo7 Mo8 2.121(2) .
Mo7 O13 2.127(8) .
Mo7 O55 2.408(5) .
Mo8 O14 2.100(8) .
Mo8 O34 2.106(8) .
Mo8 O12 2.133(8) .
Mo8 O32 2.140(8) .
Mo8 O56 2.402(8) .
Mo9 O39 2.083(9) .
Mo9 O17 2.106(8) .
Mo9 O41 2.116(9) .
Mo9 O15 2.118(8) .
Mo9 Mo10 2.145(3) .
Mo9 O57 2.454(9) .
Mo10 O40 2.071(9) .
Mo10 O16 2.080(8) .
Mo10 O42 2.087(9) .
Mo10 O18 2.092(8) .
Mo10 O58 2.401(7) .
Mo11 O29 2.083(8) .
Mo11 O45 2.101(8) .
Mo11 O27 2.104(8) .
Mo11 O43 2.116(8) .
Mo11 Mo12 2.135(3) .
Mo11 O59 2.304(7) .
Mo12 O46 2.083(8) .
Mo12 O44 2.095(8) .
Mo12 O28 2.105(8) .
Mo12 O30 2.111(8) .
O1 C1 1.329(14) .
O2 C1 1.249(13) .
O3 C8 1.252(14) .
O4 C8 1.292(13) .
O5 C9 1.297(15) .
O6 C9 1.241(14) .
O7 C16 1.255(14) .
O8 C16 1.270(15) .
O9 C17 1.253(14) .
O10 C17 1.312(14) .
O11 C24 1.273(13) .
O12 C24 1.280(13) .
O13 C25 1.213(14) .
O14 C25 1.283(14) .
O15 C32 1.286(14) .
O16 C32 1.294(14) .
O17 C33 1.285(14) .
O18 C33 1.311(14) .
O19 C40 1.261(14) .
O19 Mo5 2.117(9) 3_666
O20 C40 1.242(14) .
O20 Mo6 2.117(8) 3_666
O21 C41 1.275(14) .
O21 Mo5 2.085(8) 3_666
O22 C41 1.291(14) .
O22 Mo6 2.082(8) 3_666
O23 C48 1.253(13) .
O24 C48 1.281(13) .
O25 C49 1.252(14) .
O26 C49 1.280(15) .
O27 C56 1.301(16) .
O28 C56 1.241(16) .
O29 C57 1.251(14) .
O30 C57 1.321(14) .
O31 C64 1.305(13) .
O32 C64 1.249(13) .
O33 C65 1.203(14) .
O34 C65 1.305(14) .
O35 C72 1.195(15) .
O35 Mo1 2.097(8) 3_666
O36 C72 1.341(15) .
O36 Mo2 2.118(8) 3_666
O37 C73 1.252(15) .
O37 Mo3 2.097(8) 3_666
O38 C73 1.261(14) .
O38 Mo4 2.092(8) 3_666
O39 C80 1.265(14) .
O40 C80 1.301(14) .
O41 C81 1.244(14) .
O42 C81 1.258(14) .
O43 C88 1.290(15) .
O44 C88 1.241(14) .
O45 C89 1.241(15) .
O46 C89 1.300(15) .
O47 C96 1.304(15) .
O48 C96 1.216(15) .
C1 C2 1.434(13) .
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 H5A 0.9500 .
C6 C7 1.3900 .
C6 C8 1.466(14) .
C7 H7A 0.9500 .
C9 C10 1.453(14) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 C16 1.531(15) .
C15 H15A 0.9500 .
C17 C18 1.523(14) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 C24 1.455(14) .
C23 H23A 0.9500 .
C25 C26 1.556(14) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 C32 1.486(14) .
C31 H31A 0.9500 .
C33 C34 1.483(14) .
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 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C38 C40 1.474(15) .
C39 H39A 0.9500 .
C41 C42 1.467(14) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 C47 1.3900 .
C46 C48 1.521(14) .
C47 H47A 0.9500 .
C49 C50 1.475(15) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C51 H51A 0.9500 .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 C54 1.3900 .
C53 H53A 0.9500 .
C54 C55 1.3900 .
C54 C56 1.487(15) .
C55 H55A 0.9500 .
C57 C58 1.483(13) .
C58 C59 1.3900 .
C58 C63 1.3900 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 C62 1.3900 .
C61 H61A 0.9500 .
C62 C63 1.3900 .
C62 C64 1.439(14) .
C63 H63A 0.9500 .
C65 C66 1.528(15) .
C66 C67 1.3900 .
C66 C71 1.3900 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C68 C69 1.3900 .
C68 H68A 0.9500 .
C69 C70 1.3900 .
C69 H69A 0.9500 .
C70 C71 1.3900 .
C70 C72 1.498(15) .
C71 H71A 0.9500 .
C73 C74 1.486(15) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C75 H75A 0.9500 .
C76 C77 1.3900 .
C76 H76A 0.9500 .
C77 C78 1.3900 .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 C80 1.497(15) .
C79 H79A 0.9500 .
C81 C82 1.506(15) .
C82 C83 1.3900 .
C82 C87 1.3900 .
C83 C84 1.3900 .
C83 H83A 0.9500 .
C84 C85 1.3900 .
C84 H84A 0.9500 .
C85 C86 1.3900 .
C85 H85A 0.9500 .
C86 C87 1.3900 .
C86 C88 1.533(15) .
C87 H87A 0.9500 .
C89 C90 1.526(15) .
C90 C91 1.3900 .
C90 C95 1.3900 .
C91 C92 1.3900 .
C91 H91A 0.9500 .
C92 C93 1.3900 .
C92 H92A 0.9500 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 C96 1.498(15) .
C95 H95A 0.9500 .
O49 C97 1.283(7) .
N1 C97 1.337(5) .
N1 C100 1.449(7) .
N1 C101 1.469(5) .
N2 C97 1.337(8) .
N2 C98 1.449(8) .
N2 C102 1.470(7) .
C98 C99 1.490(6) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.490(7) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C102 H10F 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
O51 C103 1.282(5) .
N3 C103 1.337(8) .
N3 C104 1.448(7) .
N3 C107 1.468(8) .
N4 C103 1.337(7) .
N4 C106 1.448(7) .
N4 C108 1.468(8) .
C104 C105 1.490(8) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C105 C106 1.490(6) .
C105 H10K 0.9900 .
C105 H10L 0.9900 .
C106 H10M 0.9900 .
C106 H10N 0.9900 .
C108 H10O 0.9800 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C107 H10R 0.9800 .
C107 H10S 0.9800 .
C107 H10T 0.9800 .
O53 C109 1.282(8) .
N7 C109 1.339(8) .
N7 C110 1.450(6) .
N7 C114 1.471(7) .
N8 C109 1.335(8) .
N8 C112 1.448(8) .
N8 C113 1.466(7) .
C110 C111 1.489(7) .
C110 H11B 0.9900 .
C110 H11C 0.9900 .
C111 C112 1.490(10) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 H11F 0.9900 .
C112 H11G 0.9900 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C114 H11M 0.9800 .
O55 C115 1.280(6) .
N9 C115 1.338(6) .
N9 C118 1.450(8) .
N9 C119 1.468(7) .
N10 C115 1.338(8) .
N10 C116 1.450(7) .
N10 C120 1.469(7) .
C116 C117 1.489(9) .
C116 H11N 0.9900 .
C116 H11O 0.9900 .
C117 C118 1.489(9) .
C117 H11P 0.9900 .
C117 H11Q 0.9900 .
C118 H11R 0.9900 .
C118 H11S 0.9900 .
C119 H11T 0.9800 .
C119 H11U 0.9800 .
C119 H11V 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C120 H12D 0.9800 .
O57 C121 1.282(7) .
N11 C121 1.338(8) .
N11 C124 1.451(8) .
N11 C126 1.471(7) .
N12 C121 1.338(6) .
N12 C122 1.451(12) .
N12 C125 1.471(7) .
C122 C123 1.490(8) .
C122 H12E 0.9900 .
C122 H12F 0.9900 .
C123 C124 1.490(9) .
C123 H12G 0.9900 .
C123 H12H 0.9900 .
C124 H12I 0.9900 .
C124 H12J 0.9900 .
C125 H12K 0.9800 .
C125 H12L 0.9800 .
C125 H12M 0.9800 .
C126 H12N 0.9800 .
C126 H12O 0.9800 .
C126 H12P 0.9800 .
O59 C127 1.281(8) .
N13 C127 1.338(8) .
N13 C130 1.450(7) .
N13 C131 1.469(7) .
N14 C127 1.338(6) .
N14 C128 1.450(7) .
N14 C132 1.469(6) .
C128 C129 1.490(13) .
C128 H12Q 0.9900 .
C128 H12R 0.9900 .
C129 C130 1.490(15) .
C129 H12S 0.9900 .
C129 H12T 0.9900 .
C130 H13B 0.9900 .
C130 H13C 0.9900 .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C131 H13F 0.9800 .
C132 H13G 0.9800 .
C132 H13H 0.9800 .
C132 H13I 0.9800 .
O60 C133 1.281(7) .
N15 C133 1.338(7) .
N15 C134 1.450(5) .
N15 C137 1.470(8) .
N16 C133 1.337(8) .
N16 C136 1.449(8) .
N16 C138 1.469(8) .
C134 C135 1.489(9) .
C134 H13J 0.9900 .
C134 H13K 0.9900 .
C135 C136 1.489(7) .
C135 H13L 0.9900 .
C135 H13M 0.9900 .
C136 H13N 0.9900 .
C136 H13O 0.9900 .
C137 H13P 0.9800 .
C137 H13Q 0.9800 .
C137 H13R 0.9800 .
C138 H13S 0.9800 .
C138 H13T 0.9800 .
C138 H13U 0.9800 .
O61 C139 1.282(8) .
N17 C139 1.337(8) .
N17 C140 1.450(9) .
N17 C143 1.470(7) .
N18 C139 1.338(7) .
N18 C142 1.450(7) .
N18 C144 1.470(7) .
C140 C141 1.490(7) .
C140 H14A 0.9900 .
C140 H14B 0.9900 .
C141 C142 1.490(6) .
C141 H14C 0.9900 .
C141 H14D 0.9900 .
C142 H14E 0.9900 .
C142 H14F 0.9900 .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C144 H14L 0.9800 .
O62 C145 1.282(7) .
N19 C145 1.336(7) .
N19 C146 1.446(6) .
N19 C149 1.467(7) .
N20 C145 1.338(6) .
N20 C148 1.449(6) .
N20 C150 1.469(7) .
C146 C147 1.490(13) .
C146 H14M 0.9900 .
C146 H14N 0.9900 .
C147 C148 1.490(8) .
C147 H14O 0.9900 .
C147 H14P 0.9900 .
C148 H14Q 0.9900 .
C148 H14R 0.9900 .
C149 H14S 0.9800 .
C149 H14T 0.9800 .
C149 H14U 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C150 H15D 0.9800 .
O63 C151 1.282(6) .
N21 C151 1.337(5) .
N21 C152 1.451(7) .
N21 C155 1.470(7) .
N22 C151 1.339(12) .
N22 C154 1.450(8) .
N22 C156 1.472(7) .
C152 C153 1.492(15) .
C152 H15E 0.9900 .
C152 H15F 0.9900 .
C153 C154 1.487(17) .
C153 H15G 0.9900 .
C153 H15H 0.9900 .
C154 H15I 0.9900 .
C154 H15J 0.9900 .
C155 H15K 0.9800 .
C155 H15L 0.9800 .
C155 H15M 0.9800 .
C156 H15N 0.9800 .
C156 H15O 0.9800 .
C156 H15P 0.9800 .
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 -0.002 -0.005 9320 3951 ' '
2 0.777 0.539 0.037 25 7 ' '
3 0.182 0.417 0.017 9 3 ' '
4 0.723 0.039 0.463 25 8 ' '
5 0.318 0.917 0.483 9 3 ' '
6 0.276 0.963 0.540 24 9 ' '
7 0.678 0.087 0.520 8 2 ' '
8 0.224 0.463 0.960 24 10 ' '
9 0.822 0.587 0.980 8 2 ' '
