#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337422.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_4337422
loop_
_publ_author_name
'McCormick, Laura J.'
'Abrahams, Brendan F.'
'Boughton, Berin A.'
'Grannas, Martin J.'
'Hudson, Timothy A.'
'Robson, Richard'
_publ_section_title
;
 Synthesis, Structure and Cation-Binding Properties of Some [4 + 4]
 Metallocyclic MO2(2+) (M = Mo or W) Derivatives of
 9-Phenyl-2,3,7-trihydroxyfluor-6-one.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1721
_journal_page_last               1728
_journal_paper_doi               10.1021/ic402860r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C139.75 H195.5 Mo4 N4 O36'
_chemical_formula_weight         2891.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 94.508(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8568(4)
_cell_length_b                   30.8169(4)
_cell_length_c                   17.4524(3)
_cell_measurement_reflns_used    12919
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.0665
_cell_measurement_theta_min      2.8639
_cell_volume                     14399.7(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36180
_diffrn_reflns_theta_full        72.35
_diffrn_reflns_theta_max         72.35
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 
CrysAlis171 .NET)(compiled Jan  8 2009,16:24:04)
Numerical absorption correction based on gaussian 
integration over a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Solvent accessible voids of ~1365 A^3 containing highly disordered solvent molecules were found within in the structure. Attempts to model the remaining electron 
density as solvent molecules proved unsuccessful. 
The PLATON/SQUEEZE routine was performed which found 310 electrons per unit cell. This corresponded to 17 MeOH molecules which were included in the formula.
;
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.075(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         22080
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                16831
_reflns_number_total             22080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402860r_si_002.cif
_cod_data_source_block           9_MoEt4N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C139.75 H195.50 Mo4 N4 O36'
_cod_database_code               4337422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6M C 0.5824(8) 0.1980(7) 0.5019(12) 0.083(5) Uani 0.70 1 d P . .
H6M1 H 0.5481 0.2076 0.5071 0.124 Uiso 0.70 1 calc PR . .
H6M2 H 0.5838 0.1816 0.4540 0.124 Uiso 0.70 1 calc PR . .
H6M3 H 0.6045 0.2233 0.5010 0.124 Uiso 0.70 1 calc PR . .
O6M O 0.5989(5) 0.1700(5) 0.5676(8) 0.083(3) Uani 0.70 1 d P . .
H6M H 0.6180 0.1841 0.5989 0.124 Uiso 0.70 1 calc PR . .
C1M C 0.2579(7) 0.0764(6) 0.3560(11) 0.076(4) Uani 0.75 1 d P . .
H1M1 H 0.2770 0.0761 0.3104 0.114 Uiso 0.75 1 calc PR . .
H1M2 H 0.2331 0.0531 0.3522 0.114 Uiso 0.75 1 calc PR . .
H1M3 H 0.2807 0.0722 0.4021 0.114 Uiso 0.75 1 calc PR . .
O1M O 0.2333(6) 0.1169(5) 0.3609(9) 0.094(4) Uani 0.75 1 d P . .
H1M H 0.2540 0.1359 0.3766 0.140 Uiso 0.75 1 calc PR . .
C2M C 0.8596(9) 0.4894(8) 0.7315(13) 0.090(6) Uani 0.70 1 d P . .
H2M1 H 0.8292 0.5065 0.7358 0.135 Uiso 0.70 1 calc PR . .
H2M2 H 0.8764 0.4992 0.6868 0.135 Uiso 0.70 1 calc PR . .
H2M3 H 0.8820 0.4931 0.7782 0.135 Uiso 0.70 1 calc PR . .
O2M O 0.8480(6) 0.4493(6) 0.7235(9) 0.094(4) Uani 0.70 1 d P . .
H2M H 0.8205 0.4447 0.7419 0.141 Uiso 0.70 1 calc PR . .
C3M C 0.9942(10) 0.1463(9) 0.6456(15) 0.087(6) Uani 0.60 1 d P . .
H3M1 H 0.9991 0.1330 0.6967 0.131 Uiso 0.60 1 calc PR . .
H3M2 H 0.9714 0.1283 0.6125 0.131 Uiso 0.60 1 calc PR . .
H3M3 H 0.9799 0.1753 0.6500 0.131 Uiso 0.60 1 calc PR . .
O3M O 1.0345(6) 0.1490(6) 0.6176(9) 0.079(4) Uani 0.60 1 d P . .
H3M H 1.0299 0.1571 0.5717 0.118 Uiso 0.60 1 calc PR . .
C4M C 0.6915(9) 0.2119(9) 0.6694(14) 0.099(6) Uani 0.70 1 d P . .
H4M1 H 0.7235 0.2151 0.6998 0.149 Uiso 0.70 1 calc PR . .
H4M2 H 0.6659 0.2027 0.7029 0.149 Uiso 0.70 1 calc PR . .
H4M3 H 0.6819 0.2398 0.6455 0.149 Uiso 0.70 1 calc PR . .
O4M O 0.6963(6) 0.1794(6) 0.6098(10) 0.103(4) Uani 0.70 1 d P . .
H4M H 0.6680 0.1740 0.5879 0.154 Uiso 0.70 1 calc PR . .
O2W O 0.5000 0.2025(11) 0.0000 0.080(12) Uani 0.42(4) 2 d SP . .
O1W O 0.5000 0.2052(14) 0.5000 0.080(16) Uani 0.32(4) 2 d SP . .
C1 C 0.9547(4) 0.0631(3) 0.9290(6) 0.052(2) Uani 1 1 d . . .
C2 C 0.9156(4) 0.0559(4) 0.9769(6) 0.052(2) Uani 1 1 d . . .
H2 H 0.9026 0.0789 1.0055 0.063 Uiso 1 1 calc R . .
C3 C 0.8974(4) 0.0150(4) 0.9807(6) 0.055(2) Uani 1 1 d . . .
C4 C 0.9184(4) -0.0209(3) 0.9361(6) 0.051(2) Uani 1 1 d . . .
C5 C 0.9553(4) -0.0138(4) 0.8908(6) 0.060(2) Uani 1 1 d . . .
H5 H 0.9680 -0.0369 0.8620 0.072 Uiso 1 1 calc R . .
C6 C 0.9764(4) 0.0302(3) 0.8857(6) 0.050(2) Uani 1 1 d . . .
C7 C 1.0154(4) 0.0409(3) 0.8412(6) 0.048(2) Uani 1 1 d . . .
C8 C 1.0347(4) 0.0831(3) 0.8395(6) 0.049(2) Uani 1 1 d . . .
C9 C 1.0760(4) 0.0962(4) 0.8034(6) 0.054(2) Uani 1 1 d . . .
H9 H 1.0936 0.0755 0.7756 0.065 Uiso 1 1 calc R . .
C10 C 1.0924(4) 0.1380(3) 0.8066(6) 0.049(2) Uani 1 1 d . . .
C11 C 1.0652(4) 0.1706(3) 0.8427(6) 0.051(2) Uani 1 1 d . . .
C12 C 1.0245(4) 0.1590(3) 0.8843(5) 0.047(2) Uani 1 1 d . . .
H12 H 1.0074 0.1798 0.9126 0.056 Uiso 1 1 calc R . .
C13 C 1.0105(4) 0.1152(3) 0.8820(6) 0.049(2) Uani 1 1 d . . .
C14 C 1.0360(4) 0.0079(3) 0.7888(6) 0.050(2) Uani 1 1 d . . .
C15 C 1.0686(4) -0.0253(4) 0.8153(7) 0.066(3) Uani 1 1 d . . .
C16 C 1.0895(4) -0.0520(4) 0.7603(6) 0.060(2) Uani 1 1 d . . .
H16 H 1.1119 -0.0743 0.7784 0.072 Uiso 1 1 calc R . .
C17 C 1.0792(5) -0.0477(5) 0.6816(8) 0.078(3) Uani 1 1 d . . .
H17 H 1.0951 -0.0656 0.6464 0.094 Uiso 1 1 calc R . .
C18 C 1.0439(6) -0.0154(6) 0.6558(10) 0.090(4) Uani 1 1 d . . .
H18 H 1.0340 -0.0128 0.6025 0.108 Uiso 1 1 calc R . .
C19 C 1.0235(5) 0.0126(5) 0.7082(8) 0.074(3) Uani 1 1 d . . .
H19 H 1.0011 0.0349 0.6900 0.088 Uiso 1 1 calc R . .
C20 C 1.0105(4) 0.3088(3) 0.6137(6) 0.052(2) Uani 1 1 d . . .
C21 C 1.0268(4) 0.2669(3) 0.6176(6) 0.050(2) Uani 1 1 d . . .
H21 H 1.0106 0.2449 0.5865 0.061 Uiso 1 1 calc R . .
C22 C 1.0684(4) 0.2572(3) 0.6694(6) 0.049(2) Uani 1 1 d . . .
C23 C 1.0927(4) 0.2911(3) 0.7160(6) 0.048(2) Uani 1 1 d . . .
C24 C 1.0754(4) 0.3333(4) 0.7105(6) 0.053(2) Uani 1 1 d . . .
H24 H 1.0915 0.3555 0.7411 0.063 Uiso 1 1 calc R . .
C25 C 1.0332(4) 0.3434(3) 0.6583(5) 0.048(2) Uani 1 1 d . . .
C26 C 1.0120(4) 0.3853(3) 0.6497(6) 0.049(2) Uani 1 1 d . . .
C27 C 0.9694(4) 0.3920(3) 0.6015(5) 0.048(2) Uani 1 1 d . . .
C28 C 0.9451(4) 0.4336(4) 0.5928(6) 0.056(2) Uani 1 1 d . . .
H28 H 0.9595 0.4586 0.6176 0.068 Uiso 1 1 calc R . .
C29 C 0.9006(3) 0.4366(3) 0.5478(5) 0.0490(19) Uani 1 1 d . . .
C30 C 0.8787(4) 0.3999(3) 0.5044(6) 0.051(2) Uani 1 1 d . . .
C31 C 0.9042(4) 0.3595(4) 0.5099(6) 0.053(2) Uani 1 1 d . . .
H31 H 0.8916 0.3350 0.4816 0.064 Uiso 1 1 calc R . .
C32 C 0.9484(4) 0.3564(3) 0.5578(6) 0.048(2) Uani 1 1 d . . .
C33 C 1.0358(3) 0.4207(2) 0.6988(4) 0.049(2) Uani 1 1 d G . .
C34 C 1.0737(3) 0.4459(3) 0.6723(3) 0.059(2) Uani 1 1 d G . .
H34 H 1.0858 0.4399 0.6236 0.071 Uiso 1 1 calc R . .
C35 C 1.0941(3) 0.4798(3) 0.7170(5) 0.075(3) Uani 1 1 d G . .
H35 H 1.1201 0.4970 0.6988 0.090 Uiso 1 1 calc R . .
C36 C 1.0765(4) 0.4885(3) 0.7882(5) 0.083(4) Uani 1 1 d G . .
H36 H 1.0904 0.5117 0.8187 0.100 Uiso 1 1 calc R . .
C37 C 1.0385(4) 0.4633(3) 0.8147(4) 0.101(5) Uani 1 1 d G . .
H37 H 1.0265 0.4692 0.8634 0.121 Uiso 1 1 calc R . .
C38 C 1.0182(3) 0.4294(3) 0.7700(4) 0.081(4) Uani 1 1 d G . .
H38 H 0.9922 0.4121 0.7882 0.097 Uiso 1 1 calc R . .
C39 C 0.6821(4) 0.3689(4) 0.6274(7) 0.061(3) Uani 1 1 d . . .
C40 C 0.7285(4) 0.3912(4) 0.6449(7) 0.060(2) Uani 1 1 d . . .
H40 H 0.7458 0.3898 0.6945 0.072 Uiso 1 1 calc R . .
C41 C 0.7476(4) 0.4160(4) 0.5834(7) 0.063(3) Uani 1 1 d . . .
C42 C 0.7192(4) 0.4187(3) 0.5118(6) 0.051(2) Uani 1 1 d . . .
C43 C 0.6759(4) 0.3979(3) 0.4972(5) 0.047(2) Uani 1 1 d . . .
H43 H 0.6575 0.4008 0.4486 0.057 Uiso 1 1 calc R . .
C44 C 0.6579(4) 0.3717(4) 0.5544(6) 0.054(2) Uani 1 1 d . . .
C45 C 0.6132(4) 0.3458(3) 0.5404(6) 0.051(2) Uani 1 1 d . . .
C46 C 0.5972(4) 0.3199(4) 0.6007(6) 0.056(2) Uani 1 1 d . . .
C47 C 0.5550(4) 0.2938(4) 0.5929(6) 0.058(2) Uani 1 1 d . . .
H47 H 0.5351 0.2936 0.5454 0.069 Uiso 1 1 calc R . .
C48 C 0.5416(4) 0.2686(4) 0.6511(7) 0.061(3) Uani 1 1 d . . .
C49 C 0.5701(4) 0.2704(4) 0.7285(7) 0.062(3) Uani 1 1 d . . .
C50 C 0.6112(5) 0.2992(4) 0.7376(7) 0.067(3) Uani 1 1 d . . .
H50 H 0.6291 0.3026 0.7865 0.080 Uiso 1 1 calc R . .
C51 C 0.6254(4) 0.3226(4) 0.6741(7) 0.062(3) Uani 1 1 d . . .
C52 C 0.5865(3) 0.3458(3) 0.4633(4) 0.058(2) Uani 1 1 d GU . .
C53 C 0.5961(3) 0.3149(3) 0.4082(5) 0.075(3) Uani 1 1 d GU . .
H53 H 0.6191 0.2921 0.4207 0.090 Uiso 1 1 calc R . .
C54 C 0.5720(4) 0.3175(3) 0.3349(5) 0.089(4) Uani 1 1 d GU . .
H54 H 0.5786 0.2964 0.2973 0.107 Uiso 1 1 calc R . .
C55 C 0.5384(4) 0.3509(4) 0.3167(5) 0.105(5) Uani 1 1 d GU . .
H55 H 0.5219 0.3526 0.2665 0.126 Uiso 1 1 calc R . .
C56 C 0.5288(4) 0.3817(3) 0.3717(6) 0.130(7) Uani 1 1 d GU . .
H56 H 0.5058 0.4045 0.3593 0.156 Uiso 1 1 calc R . .
C57 C 0.5529(4) 0.3791(3) 0.4451(6) 0.090(4) Uani 1 1 d GU . .
H57 H 0.5463 0.4002 0.4827 0.108 Uiso 1 1 calc R . .
C58 C 0.6358(4) 0.0953(4) 0.8147(6) 0.053(2) Uani 1 1 d . . .
C59 C 0.6187(4) 0.1205(4) 0.7501(7) 0.063(3) Uani 1 1 d . . .
H59 H 0.6355 0.1209 0.7042 0.076 Uiso 1 1 calc R . .
C60 C 0.5748(4) 0.1452(4) 0.7582(6) 0.056(2) Uani 1 1 d . . .
C61 C 0.5505(4) 0.1444(4) 0.8299(6) 0.059(2) Uani 1 1 d . . .
C62 C 0.5694(4) 0.1195(4) 0.8894(6) 0.058(2) Uani 1 1 d . . .
H62 H 0.5531 0.1196 0.9359 0.069 Uiso 1 1 calc R . .
C63 C 0.6120(4) 0.0936(3) 0.8849(6) 0.052(2) Uani 1 1 d . . .
C64 C 0.6342(4) 0.0670(3) 0.9454(6) 0.052(2) Uani 1 1 d . . .
C65 C 0.6758(4) 0.0435(4) 0.9352(6) 0.054(2) Uani 1 1 d . . .
C66 C 0.7017(4) 0.0148(3) 0.9905(6) 0.051(2) Uani 1 1 d . . .
H66 H 0.6884 0.0114 1.0390 0.061 Uiso 1 1 calc R . .
C67 C 0.7432(4) -0.0073(4) 0.9780(6) 0.056(2) Uani 1 1 d . . .
C68 C 0.7646(4) -0.0019(3) 0.9028(6) 0.053(2) Uani 1 1 d . . .
C69 C 0.7417(4) 0.0256(4) 0.8456(7) 0.062(3) Uani 1 1 d . . .
H69 H 0.7550 0.0293 0.7971 0.074 Uiso 1 1 calc R . .
C70 C 0.6992(4) 0.0468(4) 0.8638(6) 0.056(2) Uani 1 1 d . . .
C71 C 0.6094(4) 0.0652(4) 1.0165(5) 0.066(3) Uani 1 1 d G . .
C72 C 0.5839(5) 0.0273(3) 1.0319(7) 0.129(7) Uani 1 1 d G . .
H72 H 0.5842 0.0034 0.9975 0.155 Uiso 1 1 calc R . .
C73 C 0.5581(5) 0.0243(4) 1.0977(9) 0.155(9) Uani 1 1 d G . .
H73 H 0.5407 -0.0016 1.1082 0.186 Uiso 1 1 calc R . .
C74 C 0.5578(5) 0.0592(5) 1.1481(7) 0.114(6) Uani 1 1 d G . .
H74 H 0.5401 0.0572 1.1930 0.136 Uiso 1 1 calc R . .
C75 C 0.5832(6) 0.0971(4) 1.1327(7) 0.125(7) Uani 1 1 d G . .
H75 H 0.5830 0.1210 1.1671 0.150 Uiso 1 1 calc R . .
C76 C 0.6090(5) 0.1001(3) 1.0669(7) 0.114(6) Uani 1 1 d G . .
H76 H 0.6264 0.1260 1.0564 0.137 Uiso 1 1 calc R . .
O1 O 0.8152(3) -0.1089(3) 0.9517(5) 0.073(2) Uani 1 1 d . . .
O2 O 0.8460(3) -0.0762(3) 1.0911(5) 0.079(3) Uani 1 1 d . . .
O3 O 0.8972(2) -0.0586(2) 0.9454(4) 0.0496(14) Uani 1 1 d . . .
O4 O 0.8608(3) 0.0036(2) 1.0210(4) 0.0548(16) Uani 1 1 d . . .
O5 O 1.1328(3) 0.1527(2) 0.7708(4) 0.0526(16) Uani 1 1 d . . .
O6 O 1.0823(2) 0.2104(2) 0.8388(4) 0.0563(16) Uani 1 1 d . . .
O7 O 0.9719(3) 0.1050(2) 0.9247(4) 0.0503(14) Uani 1 1 d . . .
O8 O 1.1921(3) 0.2108(3) 0.7069(5) 0.0621(17) Uani 1 1 d . . .
O9 O 1.1842(3) 0.2256(2) 0.8565(5) 0.0642(19) Uani 1 1 d . . .
O10 O 1.0876(3) 0.2182(2) 0.6829(4) 0.0571(16) Uani 1 1 d . . .
O11 O 1.1297(3) 0.2788(2) 0.7641(5) 0.0555(17) Uani 1 1 d . . .
O12 O 0.8758(2) 0.4729(2) 0.5378(5) 0.0597(18) Uani 1 1 d . . .
O13 O 0.8376(3) 0.4068(2) 0.4675(5) 0.0580(17) Uani 1 1 d . . .
O14 O 0.9690(2) 0.3163(2) 0.5649(4) 0.0521(16) Uani 1 1 d . . .
O15 O 0.8130(2) 0.4816(3) 0.3883(6) 0.077(3) Uani 1 1 d . . .
O16 O 0.7915(3) 0.5208(3) 0.5220(5) 0.071(2) Uani 1 1 d . . .
O17 O 0.7891(3) 0.4376(3) 0.5903(4) 0.0629(18) Uani 1 1 d . . .
O18 O 0.7410(2) 0.4431(3) 0.4558(4) 0.0558(16) Uani 1 1 d . . .
O19 O 0.5029(3) 0.2426(3) 0.6465(6) 0.070(2) Uani 1 1 d . . .
O20 O 0.5553(4) 0.2469(3) 0.7797(5) 0.078(2) Uani 1 1 d . . .
O21 O 0.6658(3) 0.3470(3) 0.6860(5) 0.068(2) Uani 1 1 d . . .
O22 O 0.4541(4) 0.2396(3) 0.7965(7) 0.093(3) Uani 1 1 d . . .
O23 O 0.4480(4) 0.1730(3) 0.6878(8) 0.104(4) Uani 1 1 d . . .
O24 O 0.5112(3) 0.1699(2) 0.8306(5) 0.068(2) Uani 1 1 d . . .
O25 O 0.5532(3) 0.1691(3) 0.7033(5) 0.0640(19) Uani 1 1 d . . .
O26 O 0.7671(2) -0.0349(3) 1.0235(4) 0.0540(15) Uani 1 1 d . . .
O27 O 0.8034(3) -0.0254(2) 0.8939(4) 0.0559(16) Uani 1 1 d . . .
O28 O 0.6781(3) 0.0730(3) 0.8080(4) 0.0599(17) Uani 1 1 d . . .
Mo1 Mo 0.83177(3) -0.06102(8) 0.99626(5) 0.0533(2) Uani 1 1 d . . .
Mo2 Mo 1.14821(3) 0.21624(7) 0.77373(5) 0.05091(19) Uani 1 1 d . . .
Mo3 Mo 0.80670(3) 0.47130(8) 0.48354(5) 0.0541(2) Uani 1 1 d . . .
Mo4 Mo 0.48911(4) 0.20670(8) 0.74077(8) 0.0721(3) Uani 1 1 d . . .
C100 C 0.7563(4) 0.8396(4) 0.6461(6) 0.054(2) Uani 1 1 d . B .
H10A H 0.7509 0.8686 0.6225 0.065 Uiso 1 1 calc R . .
H10B H 0.7884 0.8283 0.6299 0.065 Uiso 1 1 calc R . .
C101 C 0.7150(5) 0.8099(4) 0.6155(7) 0.071(3) Uani 1 1 d . . .
H10C H 0.6821 0.8221 0.6262 0.085 Uiso 1 1 calc R . .
H10D H 0.7186 0.7811 0.6402 0.085 Uiso 1 1 calc R . .
C102 C 0.7189(5) 0.8057(4) 0.5241(7) 0.071(3) Uani 1 1 d . . .
H10E H 0.6871 0.7933 0.5013 0.085 Uiso 1 1 calc R . .
H10F H 0.7217 0.8353 0.5029 0.085 Uiso 1 1 calc R . .
C103 C 0.7610(7) 0.7788(7) 0.4968(12) 0.110(5) Uani 1 1 d . . .
H10G H 0.7590 0.7789 0.4405 0.165 Uiso 1 1 calc R . .
H10H H 0.7582 0.7490 0.5152 0.165 Uiso 1 1 calc R . .
H10I H 0.7930 0.7912 0.5168 0.165 Uiso 1 1 calc R . .
C104 C 0.7616(5) 0.8020(4) 0.7758(8) 0.078(3) Uani 1 1 d D B .
H10J H 0.7296 0.7866 0.7634 0.093 Uiso 1 1 calc R . .
H10K H 0.7647 0.8077 0.8318 0.093 Uiso 1 1 calc R . .
C105 C 0.8059(6) 0.7717(4) 0.7550(9) 0.090(4) Uani 1 1 d D . .
H10L H 0.8066 0.7698 0.6985 0.108 Uiso 1 1 calc R A 1
H10M H 0.8380 0.7841 0.7763 0.108 Uiso 1 1 calc R A 1
C106 C 0.7990(10) 0.7263(5) 0.788(2) 0.100(18) Uani 0.41(4) 1 d PD B 1
H10N H 0.8061 0.7041 0.7496 0.120 Uiso 0.41(4) 1 calc PR B 1
H10O H 0.7640 0.7226 0.8012 0.120 Uiso 0.41(4) 1 calc PR B 1
C107 C 0.8347(19) 0.7202(14) 0.861(2) 0.120(18) Uani 0.41(4) 1 d PD B 1
H10P H 0.8302 0.6911 0.8821 0.180 Uiso 0.41(4) 1 calc PR B 1
H10Q H 0.8273 0.7420 0.8994 0.180 Uiso 0.41(4) 1 calc PR B 1
H10R H 0.8693 0.7236 0.8478 0.180 Uiso 0.41(4) 1 calc PR B 1
C506 C 0.8101(12) 0.7360(8) 0.8186(15) 0.100(12) Uani 0.59(4) 1 d PD B 2
H50A H 0.8237 0.7489 0.8679 0.120 Uiso 0.59(4) 1 calc PR B 2
H50B H 0.7765 0.7242 0.8261 0.120 Uiso 0.59(4) 1 calc PR B 2
C507 C 0.8441(13) 0.6996(7) 0.7954(18) 0.120(13) Uani 0.59(4) 1 d PD B 2
H50C H 0.8465 0.6773 0.8356 0.180 Uiso 0.59(4) 1 calc PR B 2
H50D H 0.8774 0.7113 0.7887 0.180 Uiso 0.59(4) 1 calc PR B 2
H50E H 0.8303 0.6867 0.7470 0.180 Uiso 0.59(4) 1 calc PR B 2
C108 C 0.7133(5) 0.8681(4) 0.7537(7) 0.071(3) Uani 1 1 d . B .
H10S H 0.7123 0.8970 0.7289 0.086 Uiso 1 1 calc R . .
H10T H 0.6839 0.8515 0.7322 0.086 Uiso 1 1 calc R . .
C109 C 0.7098(5) 0.8738(5) 0.8381(8) 0.077(3) Uani 1 1 d . . .
H10U H 0.7422 0.8841 0.8622 0.092 Uiso 1 1 calc R . .
H10V H 0.7021 0.8456 0.8615 0.092 Uiso 1 1 calc R . .
C110 C 0.6684(6) 0.9070(6) 0.8536(9) 0.093(4) Uani 1 1 d . . .
H11A H 0.6786 0.9365 0.8386 0.112 Uiso 1 1 calc R . .
H11B H 0.6369 0.8995 0.8232 0.112 Uiso 1 1 calc R . .
C111 C 0.6604(7) 0.9059(7) 0.9406(11) 0.111(5) Uani 1 1 d . . .
H11C H 0.6343 0.9267 0.9516 0.167 Uiso 1 1 calc R . .
H11D H 0.6916 0.9136 0.9703 0.167 Uiso 1 1 calc R . .
H11E H 0.6502 0.8767 0.9549 0.167 Uiso 1 1 calc R . .
C112 C 0.8079(5) 0.8722(4) 0.7535(7) 0.069(3) Uani 1 1 d . B .
H11F H 0.8157 0.8707 0.8098 0.083 Uiso 1 1 calc R . .
H11G H 0.8359 0.8583 0.7293 0.083 Uiso 1 1 calc R . .
C113 C 0.8067(4) 0.9187(4) 0.7309(7) 0.062(3) Uani 1 1 d . . .
H11H H 0.7842 0.9350 0.7630 0.074 Uiso 1 1 calc R . .
H11I H 0.7937 0.9216 0.6765 0.074 Uiso 1 1 calc R . .
C114 C 0.8585(5) 0.9371(5) 0.7418(8) 0.075(3) Uani 1 1 d . . .
H11J H 0.8735 0.9282 0.7930 0.089 Uiso 1 1 calc R . .
H11K H 0.8788 0.9241 0.7028 0.089 Uiso 1 1 calc R . .
C115 C 0.8614(6) 0.9852(5) 0.7358(9) 0.081(4) Uani 1 1 d . . .
H11L H 0.8964 0.9943 0.7436 0.121 Uiso 1 1 calc R . .
H11M H 0.8422 0.9984 0.7752 0.121 Uiso 1 1 calc R . .
H11N H 0.8476 0.9944 0.6848 0.121 Uiso 1 1 calc R . .
N1 N 0.7606(3) 0.8446(4) 0.7335(6) 0.071(3) Uani 1 1 d . . .
C200 C 0.1789(5) 0.0887(4) 0.6509(7) 0.084(4) Uani 1 1 d D . .
H20A H 0.1432 0.0816 0.6540 0.101 Uiso 1 1 calc R . .
H20B H 0.1876 0.1121 0.6885 0.101 Uiso 1 1 calc R . .
C201 C 0.2107(6) 0.0485(5) 0.6723(8) 0.104(5) Uani 1 1 d D . .
H20C H 0.2460 0.0571 0.6838 0.124 Uiso 1 1 calc R . .
H20D H 0.2090 0.0279 0.6286 0.124 Uiso 1 1 calc R . .
C202 C 0.1909(6) 0.0265(5) 0.7432(9) 0.112(6) Uani 1 1 d D . .
H20E H 0.1855 0.0486 0.7828 0.134 Uiso 1 1 calc R . .
H20F H 0.1584 0.0124 0.7284 0.134 Uiso 1 1 calc R . .
C203 C 0.2284(8) -0.0077(6) 0.7766(11) 0.133(7) Uani 1 1 d D . .
H20G H 0.2153 -0.0214 0.8215 0.200 Uiso 1 1 calc R . .
H20H H 0.2604 0.0063 0.7919 0.200 Uiso 1 1 calc R . .
H20I H 0.2333 -0.0298 0.7376 0.200 Uiso 1 1 calc R . .
C204 C 0.2403(4) 0.1127(5) 0.5586(8) 0.084(4) Uani 1 1 d D . .
H20J H 0.2427 0.1220 0.5047 0.101 Uiso 1 1 calc R . .
H20K H 0.2595 0.0854 0.5667 0.101 Uiso 1 1 calc R . .
C205 C 0.2631(4) 0.1476(5) 0.6127(9) 0.104(5) Uani 1 1 d D . .
H20L H 0.2585 0.1396 0.6666 0.124 Uiso 1 1 calc R . .
H20M H 0.2461 0.1757 0.6016 0.124 Uiso 1 1 calc R . .
C206 C 0.3198(4) 0.1520(5) 0.6013(10) 0.112(6) Uani 1 1 d D . .
H20N H 0.3249 0.1536 0.5458 0.134 Uiso 1 1 calc R . .
H20O H 0.3332 0.1788 0.6263 0.134 Uiso 1 1 calc R . .
C207 C 0.3473(6) 0.1121(7) 0.6373(13) 0.133(7) Uani 1 1 d D . .
H20P H 0.3831 0.1145 0.6305 0.200 Uiso 1 1 calc R . .
H20Q H 0.3340 0.0856 0.6120 0.200 Uiso 1 1 calc R . .
H20R H 0.3423 0.1108 0.6923 0.200 Uiso 1 1 calc R . .
C208 C 0.1548(5) 0.1441(4) 0.5674(7) 0.084(4) Uani 1 1 d D . .
H20S H 0.1667 0.1645 0.6087 0.101 Uiso 1 1 calc R . .
H20T H 0.1200 0.1360 0.5756 0.101 Uiso 1 1 calc R . .
C209 C 0.1560(7) 0.1669(4) 0.4890(7) 0.104(5) Uani 1 1 d D . .
H20U H 0.1423 0.1475 0.4473 0.124 Uiso 1 1 calc R . .
H20V H 0.1908 0.1744 0.4792 0.124 Uiso 1 1 calc R . .
C210 C 0.1236(7) 0.2091(5) 0.4909(9) 0.112(5) Uani 1 1 d D . .
H21A H 0.0887 0.2014 0.4996 0.134 Uiso 1 1 calc R . .
H21B H 0.1368 0.2280 0.5336 0.134 Uiso 1 1 calc R . .
C211 C 0.1252(8) 0.2331(6) 0.4139(10) 0.133(7) Uani 1 1 d D . .
H21C H 0.1050 0.2596 0.4147 0.200 Uiso 1 1 calc R . .
H21D H 0.1118 0.2143 0.3719 0.200 Uiso 1 1 calc R . .
H21E H 0.1598 0.2408 0.4058 0.200 Uiso 1 1 calc R . .
C212 C 0.1700(4) 0.0720(5) 0.5123(7) 0.084(4) Uani 1 1 d D . .
C213 C 0.1143(4) 0.0621(5) 0.5154(9) 0.104(5) Uani 1 1 d D . .
H21F H 0.0951 0.0895 0.5115 0.124 Uiso 1 1 calc R . .
H21G H 0.1087 0.0484 0.5654 0.124 Uiso 1 1 calc R . .
C214 C 0.0956(6) 0.0316(5) 0.4499(9) 0.112(6) Uani 1 1 d D . .
H21H H 0.0589 0.0288 0.4489 0.134 Uiso 1 1 calc R . .
H21I H 0.1039 0.0440 0.4002 0.134 Uiso 1 1 calc R . .
C215 C 0.1194(9) -0.0133(5) 0.4600(12) 0.133(7) Uani 1 1 d D . .
H21J H 0.1069 -0.0321 0.4176 0.200 Uiso 1 1 calc R . .
H21K H 0.1108 -0.0259 0.5089 0.200 Uiso 1 1 calc R . .
H21L H 0.1558 -0.0107 0.4602 0.200 Uiso 1 1 calc R . .
N2 N 0.1865(3) 0.1046(3) 0.5722(5) 0.093(4) Uani 1 1 d D . .
C300 C 0.9635(5) 0.8088(5) 0.9517(8) 0.072(3) Uani 1 1 d . . .
H30A H 0.9832 0.7899 0.9195 0.087 Uiso 1 1 calc R . .
H30B H 0.9463 0.7900 0.9872 0.087 Uiso 1 1 calc R . .
C301 C 1.0293(5) 0.8698(4) 0.9499(7) 0.069(3) Uani 1 1 d . . .
H30C H 1.0521 0.8877 0.9840 0.083 Uiso 1 1 calc R . .
H30D H 1.0054 0.8898 0.9219 0.083 Uiso 1 1 calc R . .
C302 C 1.0615(7) 0.8468(6) 0.8882(11) 0.103(5) Uani 1 1 d . . .
H30E H 1.0786 0.8689 0.8596 0.155 Uiso 1 1 calc R . .
H30F H 1.0394 0.8297 0.8525 0.155 Uiso 1 1 calc R . .
H30G H 1.0864 0.8276 0.9148 0.155 Uiso 1 1 calc R . .
C304 C 0.9237(6) 0.8341(5) 0.8988(9) 0.086(4) Uani 1 1 d . . .
H30H H 0.9019 0.8134 0.8698 0.130 Uiso 1 1 calc R . .
H30I H 0.9407 0.8524 0.8629 0.130 Uiso 1 1 calc R . .
H30J H 0.9037 0.8524 0.9305 0.130 Uiso 1 1 calc R . .
C305 C 0.9881(5) 0.5959(4) 0.5644(7) 0.072(3) Uani 1 1 d . . .
H30K H 0.9579 0.6128 0.5473 0.086 Uiso 1 1 calc R . .
H30L H 1.0159 0.6168 0.5735 0.086 Uiso 1 1 calc R . .
C306 C 0.9789(7) 0.5738(6) 0.6435(10) 0.095(4) Uani 1 1 d . . .
H30M H 0.9715 0.5962 0.6808 0.143 Uiso 1 1 calc R . .
H30N H 1.0088 0.5578 0.6625 0.143 Uiso 1 1 calc R . .
H30O H 0.9506 0.5538 0.6363 0.143 Uiso 1 1 calc R . .
C307 C 0.9560(5) 0.5347(5) 0.4751(8) 0.077(3) Uani 1 1 d . . .
H30P H 0.9486 0.5164 0.5194 0.092 Uiso 1 1 calc R . .
H30Q H 0.9662 0.5154 0.4338 0.092 Uiso 1 1 calc R . .
C308 C 0.9069(6) 0.5611(5) 0.4449(9) 0.087(4) Uani 1 1 d . . .
H30R H 0.8800 0.5406 0.4297 0.131 Uiso 1 1 calc R . .
H30S H 0.9141 0.5789 0.4005 0.131 Uiso 1 1 calc R . .
H30T H 0.8965 0.5799 0.4860 0.131 Uiso 1 1 calc R . .
N3 N 1.0000 0.8405(4) 1.0000 0.060(3) Uani 1 2 d S . .
N3B N 1.0000 0.5665(4) 0.5000 0.058(3) Uani 1 2 d S . .
N4 N 0.8043(4) 0.1781(4) 0.9327(7) 0.122(5) Uani 1 1 d D . .
C400 C 0.7528(5) 0.1769(7) 0.8958(10) 0.122(6) Uani 1 1 d D . .
H40A H 0.7424 0.1463 0.8879 0.147 Uiso 1 1 calc R . .
H40B H 0.7523 0.1909 0.8447 0.147 Uiso 1 1 calc R . .
C401 C 0.7153(5) 0.1999(8) 0.9437(9) 0.138(8) Uani 1 1 d D . .
H40C H 0.7302 0.2271 0.9654 0.166 Uiso 1 1 calc R . .
H40D H 0.7073 0.1810 0.9870 0.166 Uiso 1 1 calc R . .
C402 C 0.6672(6) 0.2105(8) 0.8934(10) 0.133(7) Uani 1 1 d D . .
H40E H 0.6752 0.2307 0.8521 0.159 Uiso 1 1 calc R . .
H40F H 0.6539 0.1834 0.8689 0.159 Uiso 1 1 calc R . .
C403 C 0.6270(6) 0.2308(8) 0.9395(13) 0.146(8) Uani 1 1 d D . .
H40G H 0.5972 0.2369 0.9051 0.219 Uiso 1 1 calc R . .
H40H H 0.6397 0.2579 0.9630 0.219 Uiso 1 1 calc R . .
H40I H 0.6184 0.2107 0.9798 0.219 Uiso 1 1 calc R . .
C404 C 0.8102(8) 0.1566(5) 1.0086(8) 0.122(6) Uani 1 1 d D . .
H40J H 0.7950 0.1751 1.0469 0.147 Uiso 1 1 calc R . .
H40K H 0.8462 0.1538 1.0247 0.147 Uiso 1 1 calc R . .
C405 C 0.7863(8) 0.1121(5) 1.0086(9) 0.138(8) Uani 1 1 d D . .
H40L H 0.8046 0.0922 0.9762 0.166 Uiso 1 1 calc R . .
H40M H 0.7514 0.1141 0.9860 0.166 Uiso 1 1 calc R . .
C406 C 0.7867(7) 0.0934(6) 1.0902(10) 0.133(7) Uani 1 1 d D . .
H40N H 0.7829 0.0614 1.0872 0.159 Uiso 1 1 calc R . .
H40O H 0.8191 0.0998 1.1187 0.159 Uiso 1 1 calc R . .
C407 C 0.7444(9) 0.1125(9) 1.1336(11) 0.146(8) Uani 1 1 d D . .
H40P H 0.7455 0.1000 1.1853 0.219 Uiso 1 1 calc R . .
H40Q H 0.7122 0.1057 1.1058 0.219 Uiso 1 1 calc R . .
H40R H 0.7483 0.1440 1.1373 0.219 Uiso 1 1 calc R . .
C408 C 0.8388(7) 0.1518(6) 0.8890(9) 0.122(6) Uani 1 1 d D . .
H40S H 0.8283 0.1210 0.8895 0.147 Uiso 1 1 calc R . .
H40T H 0.8730 0.1537 0.9144 0.147 Uiso 1 1 calc R . .
C409 C 0.8393(7) 0.1672(8) 0.8060(8) 0.138(8) Uani 1 1 d D . .
H40U H 0.8395 0.1993 0.8046 0.166 Uiso 1 1 calc R . .
H40V H 0.8087 0.1569 0.7759 0.166 Uiso 1 1 calc R . .
C410 C 0.8861(7) 0.1493(7) 0.7700(11) 0.133(7) Uani 1 1 d D . .
H41A H 0.8914 0.1656 0.7224 0.159 Uiso 1 1 calc R . .
H41B H 0.9159 0.1533 0.8064 0.159 Uiso 1 1 calc R . .
C411 C 0.8791(10) 0.1009(7) 0.7513(15) 0.146(8) Uani 1 1 d D . .
H41C H 0.9088 0.0898 0.7286 0.219 Uiso 1 1 calc R . .
H41D H 0.8497 0.0971 0.7148 0.219 Uiso 1 1 calc R . .
H41E H 0.8742 0.0849 0.7986 0.219 Uiso 1 1 calc R . .
C412 C 0.8190(5) 0.2237(4) 0.9417(12) 0.122(6) Uani 1 1 d D . .
H41F H 0.7962 0.2383 0.9753 0.147 Uiso 1 1 calc R . .
H41G H 0.8153 0.2380 0.8908 0.147 Uiso 1 1 calc R . .
C413 C 0.8730(5) 0.2296(5) 0.9762(14) 0.138(8) Uani 1 1 d D . .
H41H H 0.8967 0.2212 0.9382 0.166 Uiso 1 1 calc R . .
H41I H 0.8792 0.2110 1.0222 0.166 Uiso 1 1 calc R . .
C414 C 0.8802(4) 0.2781(5) 0.9984(13) 0.133(7) Uani 1 1 d D . .
H41J H 0.8724 0.2964 0.9525 0.159 Uiso 1 1 calc R . .
H41K H 0.8569 0.2859 1.0374 0.159 Uiso 1 1 calc R . .
C415 C 0.9338(7) 0.2868(7) 1.0306(14) 0.146 Uani 1 1 d D . .
H41L H 0.9374 0.3176 1.0442 0.219 Uiso 1 1 calc R . .
H41M H 0.9568 0.2795 0.9918 0.219 Uiso 1 1 calc R . .
H41N H 0.9414 0.2690 1.0766 0.219 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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
O7 C1 C2 116.6(9) . .
O7 C1 C6 119.2(9) . .
C2 C1 C6 124.1(10) . .
C3 C2 C1 117.6(10) . .
O4 C3 C2 124.7(10) . .
O4 C3 C4 114.4(9) . .
C2 C3 C4 120.9(10) . .
O3 C4 C5 124.7(10) . .
O3 C4 C3 114.2(8) . .
C5 C4 C3 121.1(10) . .
C4 C5 C6 119.6(10) . .
C7 C6 C1 119.3(9) . .
C7 C6 C5 124.0(9) . .
C1 C6 C5 116.7(9) . .
C6 C7 C8 121.7(9) . .
C6 C7 C14 120.8(9) . .
C8 C7 C14 117.4(9) . .
C9 C8 C7 126.4(10) . .
C9 C8 C13 116.8(9) . .
C7 C8 C13 116.7(9) . .
C10 C9 C8 121.8(10) . .
C9 C10 O5 123.9(9) . .
C9 C10 C11 120.7(9) . .
O5 C10 C11 115.1(9) . .
O6 C11 C12 123.6(9) . .
O6 C11 C10 116.2(9) . .
C12 C11 C10 120.0(9) . .
C13 C12 C11 116.6(9) . .
O7 C13 C12 115.0(9) . .
O7 C13 C8 121.6(9) . .
C12 C13 C8 123.5(9) . .
C15 C14 C19 119.5(10) . .
C15 C14 C7 123.0(9) . .
C19 C14 C7 117.5(10) . .
C14 C15 C16 118.1(10) . .
C17 C16 C15 124.1(12) . .
C16 C17 C18 117.1(13) . .
C19 C18 C17 120.6(15) . .
C18 C19 C14 120.5(13) . .
C21 C20 O14 115.7(9) . .
C21 C20 C25 124.0(10) . .
O14 C20 C25 120.3(9) . .
C20 C21 C22 117.7(10) . .
O10 C22 C21 125.7(9) . .
O10 C22 C23 113.8(8) . .
C21 C22 C23 120.5(9) . .
O11 C23 C24 123.5(9) . .
O11 C23 C22 116.0(9) . .
C24 C23 C22 120.4(9) . .
C23 C24 C25 119.5(10) . .
C26 C25 C20 118.2(9) . .
C26 C25 C24 123.9(9) . .
C20 C25 C24 117.9(9) . .
C27 C26 C25 120.6(9) . .
C27 C26 C33 122.3(9) . .
C25 C26 C33 116.9(8) . .
C26 C27 C32 118.9(9) . .
C26 C27 C28 123.0(9) . .
C32 C27 C28 118.1(9) . .
C29 C28 C27 118.8(10) . .
O12 C29 C28 122.7(10) . .
O12 C29 C30 114.6(8) . .
C28 C29 C30 122.7(10) . .
O13 C30 C31 125.9(10) . .
O13 C30 C29 116.0(9) . .
C31 C30 C29 118.1(9) . .
C32 C31 C30 118.9(10) . .
O14 C32 C31 116.0(9) . .
O14 C32 C27 120.7(8) . .
C31 C32 C27 123.2(9) . .
C34 C33 C38 120.0 . .
C34 C33 C26 120.4(6) . .
C38 C33 C26 119.5(6) . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
C38 C37 C36 120.0 . .
C37 C38 C33 120.0 . .
O21 C39 C44 125.4(11) . .
O21 C39 C40 114.4(10) . .
C44 C39 C40 120.2(11) . .
C39 C40 C41 116.6(11) . .
O17 C41 C42 117.0(10) . .
O17 C41 C40 123.7(11) . .
C42 C41 C40 119.3(11) . .
C43 C42 O18 122.2(9) . .
C43 C42 C41 122.8(10) . .
O18 C42 C41 114.9(9) . .
C42 C43 C44 119.0(10) . .
C39 C44 C43 121.9(10) . .
C39 C44 C45 116.4(10) . .
C43 C44 C45 121.8(9) . .
C46 C45 C44 118.9(9) . .
C46 C45 C52 121.6(9) . .
C44 C45 C52 119.5(9) . .
C47 C46 C45 123.2(10) . .
C47 C46 C51 119.3(10) . .
C45 C46 C51 117.4(10) . .
C48 C47 C46 121.6(11) . .
O19 C48 C47 124.2(11) . .
O19 C48 C49 115.2(10) . .
C47 C48 C49 120.5(11) . .
O20 C49 C50 125.1(12) . .
O20 C49 C48 117.2(11) . .
C50 C49 C48 117.7(11) . .
C51 C50 C49 119.4(12) . .
O21 C51 C50 116.1(11) . .
O21 C51 C46 122.7(11) . .
C50 C51 C46 121.2(11) . .
C53 C52 C57 120.0 . .
C53 C52 C45 121.9(7) . .
C57 C52 C45 118.0(7) . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C57 120.0 . .
C56 C57 C52 120.0 . .
O28 C58 C59 115.9(9) . .
O28 C58 C63 119.7(9) . .
C59 C58 C63 124.4(10) . .
C58 C59 C60 115.8(10) . .
O25 C60 C59 123.5(10) . .
O25 C60 C61 115.9(10) . .
C59 C60 C61 120.6(10) . .
O24 C61 C62 125.6(10) . .
O24 C61 C60 114.3(10) . .
C62 C61 C60 120.1(10) . .
C61 C62 C63 122.4(10) . .
C62 C63 C58 116.7(10) . .
C62 C63 C64 125.5(10) . .
C58 C63 C64 117.8(9) . .
C65 C64 C63 120.7(10) . .
C65 C64 C71 121.9(10) . .
C63 C64 C71 117.3(9) . .
C64 C65 C70 119.7(10) . .
C64 C65 C66 126.7(10) . .
C70 C65 C66 113.6(9) . .
C67 C66 C65 124.4(10) . .
O26 C67 C66 127.6(10) . .
O26 C67 C68 114.0(9) . .
C66 C67 C68 118.3(10) . .
O27 C68 C69 124.3(10) . .
O27 C68 C67 114.7(9) . .
C69 C68 C67 120.9(10) . .
C70 C69 C68 116.4(10) . .
O28 C70 C69 115.1(10) . .
O28 C70 C65 118.5(9) . .
C69 C70 C65 126.4(11) . .
C72 C71 C76 120.0 . .
C72 C71 C64 117.6(9) . .
C76 C71 C64 122.4(9) . .
C71 C72 C73 120.0 . .
C72 C73 C74 120.0 . .
C75 C74 C73 120.0 . .
C74 C75 C76 120.0 . .
C75 C76 C71 120.0 . .
C4 O3 Mo1 119.1(6) . .
C3 O4 Mo1 114.6(7) . .
C10 O5 Mo2 118.7(6) . .
C11 O6 Mo2 113.9(6) . .
C13 O7 C1 121.4(8) . .
C22 O10 Mo2 114.3(6) . .
C23 O11 Mo2 120.5(6) . .
C29 O12 Mo3 118.7(6) . .
C30 O13 Mo3 114.7(7) . .
C32 O14 C20 121.3(7) . .
C41 O17 Mo3 113.6(7) . .
C42 O18 Mo3 118.5(6) . .
C48 O19 Mo4 118.3(8) . .
C49 O20 Mo4 113.4(8) . .
C51 O21 C39 118.9(9) . .
C61 O24 Mo4 121.5(7) . .
C60 O25 Mo4 112.9(7) . .
C67 O26 Mo1 120.9(6) . .
C68 O27 Mo1 114.7(6) . .
C58 O28 C70 123.5(8) . .
O1 Mo1 O2 103.3(4) . .
O1 Mo1 O26 104.8(4) . .
O2 Mo1 O26 90.7(4) . .
O1 Mo1 O3 92.0(4) . .
O2 Mo1 O3 107.1(4) . .
O26 Mo1 O3 152.2(3) . .
O1 Mo1 O4 163.5(4) . .
O2 Mo1 O4 90.5(3) . .
O26 Mo1 O4 83.6(3) . .
O3 Mo1 O4 75.2(3) . .
O1 Mo1 O27 90.0(4) . .
O2 Mo1 O27 162.6(4) . .
O26 Mo1 O27 74.8(3) . .
O3 Mo1 O27 83.3(3) . .
O4 Mo1 O27 78.4(3) . .
O9 Mo2 O8 102.6(4) . .
O9 Mo2 O11 91.6(3) . .
O8 Mo2 O11 102.5(3) . .
O9 Mo2 O5 106.9(3) . .
O8 Mo2 O5 92.1(3) . .
O11 Mo2 O5 153.4(3) . .
O9 Mo2 O10 162.8(3) . .
O8 Mo2 O10 91.2(3) . .
O11 Mo2 O10 75.3(3) . .
O5 Mo2 O10 82.4(3) . .
O9 Mo2 O6 90.1(3) . .
O8 Mo2 O6 164.8(3) . .
O11 Mo2 O6 85.2(3) . .
O5 Mo2 O6 76.0(3) . .
O10 Mo2 O6 77.9(3) . .
O15 Mo3 O16 104.9(4) . .
O15 Mo3 O18 89.8(3) . .
O16 Mo3 O18 104.3(4) . .
O15 Mo3 O12 107.1(3) . .
O16 Mo3 O12 91.8(3) . .
O18 Mo3 O12 152.8(3) . .
O15 Mo3 O13 88.7(3) . .
O16 Mo3 O13 163.4(4) . .
O18 Mo3 O13 84.8(3) . .
O12 Mo3 O13 74.8(3) . .
O15 Mo3 O17 161.0(4) . .
O16 Mo3 O17 90.9(4) . .
O18 Mo3 O17 75.9(3) . .
O12 Mo3 O17 82.3(3) . .
O13 Mo3 O17 77.8(3) . .
O23 Mo4 O22 107.4(6) . .
O23 Mo4 O24 102.5(5) . .
O22 Mo4 O24 91.9(4) . .
O23 Mo4 O19 92.5(5) . .
O22 Mo4 O19 106.0(4) . .
O24 Mo4 O19 152.1(3) . .
O23 Mo4 O25 90.4(4) . .
O22 Mo4 O25 160.1(5) . .
O24 Mo4 O25 75.1(3) . .
O19 Mo4 O25 81.5(3) . .
O23 Mo4 O20 163.2(5) . .
O22 Mo4 O20 87.7(5) . .
O24 Mo4 O20 84.0(4) . .
O19 Mo4 O20 75.8(3) . .
O25 Mo4 O20 76.2(3) . .
C101 C100 N1 114.3(9) . .
C100 C101 C102 107.3(10) . .
C103 C102 C101 117.8(13) . .
N1 C104 C105 112.8(11) . .
C106 C105 C506 24.6(16) . .
C106 C105 C104 109.7(12) . .
C506 C105 C104 105.5(10) . .
C105 C106 C107 109.8(10) . .
C507 C506 C105 110.0(10) . .
C109 C108 N1 113.8(11) . .
C108 C109 C110 110.7(12) . .
C111 C110 C109 108.2(14) . .
C113 C112 N1 118.1(11) . .
C112 C113 C114 109.2(11) . .
C115 C114 C113 114.8(12) . .
C104 N1 C108 106.5(10) . .
C104 N1 C100 113.5(10) . .
C108 N1 C100 106.2(9) . .
C104 N1 C112 112.8(10) . .
C108 N1 C112 111.7(10) . .
C100 N1 C112 106.1(9) . .
N2 C200 C201 112.0(8) . .
C200 C201 C202 109.3(8) . .
C203 C202 C201 110.4(9) . .
N2 C204 C205 111.2(8) . .
C204 C205 C206 109.3(8) . .
C207 C206 C205 108.7(8) . .
N2 C208 C209 111.9(8) . .
C208 C209 C210 108.0(8) . .
C211 C210 C209 109.1(8) . .
N2 C212 C213 110.3(8) . .
C212 C213 C214 111.1(8) . .
C215 C214 C213 111.0(9) . .
C208 N2 C200 101.7(8) . .
C208 N2 C212 112.0(10) . .
C200 N2 C212 111.7(10) . .
C208 N2 C204 114.2(9) . .
C200 N2 C204 113.9(10) . .
C212 N2 C204 103.7(8) . .
C304 C300 N3 111.9(11) . .
N3 C301 C302 117.2(11) . .
N3B C305 C306 117.1(11) . .
N3B C307 C308 110.9(11) . .
C301 N3 C301 107.1(12) . 2_757
C301 N3 C300 112.8(7) . .
C301 N3 C300 110.3(7) 2_757 .
C301 N3 C300 110.3(7) . 2_757
C301 N3 C300 112.8(7) 2_757 2_757
C300 N3 C300 103.6(12) . 2_757
C305 N3B C305 105.7(12) 2_756 .
C305 N3B C307 111.7(7) 2_756 .
C305 N3B C307 112.6(7) . .
C305 N3B C307 112.6(7) 2_756 2_756
C305 N3B C307 111.7(7) . 2_756
C307 N3B C307 102.7(12) . 2_756
C412 N4 C400 107.8(12) . .
C412 N4 C404 109.0(12) . .
C400 N4 C404 114.1(13) . .
C412 N4 C408 113.9(13) . .
C400 N4 C408 111.2(12) . .
C404 N4 C408 100.8(12) . .
N4 C400 C401 112.5(9) . .
C400 C401 C402 110.2(9) . .
C403 C402 C401 112.5(9) . .
N4 C404 C405 113.0(9) . .
C404 C405 C406 111.6(9) . .
C407 C406 C405 111.3(9) . .
N4 C408 C409 111.7(9) . .
C408 C409 C410 110.0(9) . .
C411 C410 C409 109.9(19) . .
N4 C412 C413 113.2(9) . .
C412 C413 C414 107.9(9) . .
C415 C414 C413 111.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6M O6M 1.47(2) .
C1M O1M 1.42(2) .
C2M O2M 1.28(3) .
C3M O3M 1.22(3) .
C4M O4M 1.46(3) .
C1 O7 1.375(12) .
C1 C2 1.409(14) .
C1 C6 1.416(14) .
C2 C3 1.355(15) .
C3 O4 1.303(13) .
C3 C4 1.490(15) .
C4 O3 1.310(12) .
C4 C5 1.335(15) .
C5 C6 1.476(15) .
C6 C7 1.390(14) .
C7 C8 1.403(14) .
C7 C14 1.501(14) .
C8 C9 1.379(14) .
C8 C13 1.425(14) .
C9 C10 1.362(15) .
C10 O5 1.371(12) .
C10 C11 1.418(14) .
C11 O6 1.315(13) .
C11 C12 1.404(14) .
C12 C13 1.400(14) .
C13 O7 1.360(12) .
C14 C15 1.402(16) .
C14 C19 1.428(17) .
C15 C16 1.414(16) .
C16 C17 1.385(18) .
C17 C18 1.43(2) .
C18 C19 1.40(2) .
C20 C21 1.363(14) .
C20 O14 1.368(12) .
C20 C25 1.429(14) .
C21 C22 1.414(14) .
C22 O10 1.324(12) .
C22 C23 1.446(14) .
C23 O11 1.306(12) .
C23 C24 1.384(14) .
C24 C25 1.431(14) .
C25 C26 1.414(14) .
C26 C27 1.381(14) .
C26 C33 1.498(11) .
C27 C32 1.429(14) .
C27 C28 1.440(15) .
C28 C29 1.383(14) .
C29 O12 1.307(12) .
C29 C30 1.459(14) .
C30 O13 1.252(12) .
C30 C31 1.420(15) .
C31 C32 1.399(14) .
C32 O14 1.355(12) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C39 O21 1.328(14) .
C39 C44 1.388(16) .
C39 C40 1.434(17) .
C40 C41 1.445(16) .
C41 O17 1.296(14) .
C41 C42 1.414(16) .
C42 C43 1.335(14) .
C42 O18 1.399(12) .
C43 C44 1.399(14) .
C44 C45 1.446(15) .
C45 C46 1.413(15) .
C45 C52 1.474(12) .
C46 C47 1.389(16) .
C46 C51 1.439(16) .
C47 C48 1.351(16) .
C48 O19 1.310(14) .
C48 C49 1.499(16) .
C49 O20 1.241(14) .
C49 C50 1.416(17) .
C50 C51 1.401(17) .
C51 O21 1.324(14) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
C58 O28 1.341(13) .
C58 C59 1.416(16) .
C58 C63 1.427(14) .
C59 C60 1.419(16) .
C60 O25 1.308(13) .
C60 C61 1.455(15) .
C61 O24 1.317(14) .
C61 C62 1.357(16) .
C62 C63 1.404(15) .
C63 C64 1.428(14) .
C64 C65 1.354(15) .
C64 C71 1.456(13) .
C65 C70 1.442(15) .
C65 C66 1.447(15) .
C66 C67 1.338(15) .
C67 O26 1.299(13) .
C67 C68 1.483(15) .
C68 O27 1.287(12) .
C68 C69 1.414(16) .
C69 C70 1.374(16) .
C70 O28 1.354(13) .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
O1 Mo1 1.710(8) .
O2 Mo1 1.733(7) .
O3 Mo1 2.031(6) .
O4 Mo1 2.169(7) .
O5 Mo2 2.001(6) .
O6 Mo2 2.185(7) .
O8 Mo2 1.730(7) .
O9 Mo2 1.698(8) .
O10 Mo2 2.181(7) .
O11 Mo2 1.993(6) .
O12 Mo3 2.017(6) .
O13 Mo3 2.180(7) .
O15 Mo3 1.714(10) .
O16 Mo3 1.728(8) .
O17 Mo3 2.216(8) .
O18 Mo3 1.991(6) .
O19 Mo4 2.040(9) .
O20 Mo4 2.229(10) .
O22 Mo4 1.733(10) .
O23 Mo4 1.729(11) .
O24 Mo4 1.987(9) .
O25 Mo4 2.216(8) .
O26 Mo1 2.006(7) .
O27 Mo1 2.183(7) .
C100 C101 1.503(17) .
C100 N1 1.529(15) .
C101 C102 1.613(17) .
C102 C103 1.51(2) .
C104 N1 1.506(16) .
C104 C105 1.576(18) .
C105 C106 1.531(10) .
C105 C506 1.561(10) .
C106 C107 1.540(10) .
C506 C507 1.522(10) .
C108 C109 1.494(18) .
C108 N1 1.527(18) .
C109 C110 1.55(2) .
C110 C111 1.55(2) .
C112 C113 1.487(17) .
C112 N1 1.546(16) .
C113 C114 1.500(18) .
C114 C115 1.49(2) .
C200 N2 1.488(9) .
C200 C201 1.535(9) .
C201 C202 1.541(9) .
C202 C203 1.540(9) .
C204 N2 1.503(9) .
C204 C205 1.526(9) .
C205 C206 1.558(9) .
C206 C207 1.543(10) .
C208 N2 1.483(9) .
C208 C209 1.541(9) .
C209 C210 1.564(9) .
C210 C211 1.539(9) .
C212 N2 1.491(9) .
C212 C213 1.532(9) .
C213 C214 1.534(9) .
C214 C215 1.528(10) .
C300 C304 1.56(2) .
C300 N3 1.580(15) .
C301 N3 1.518(14) .
C301 C302 1.60(2) .
C305 N3B 1.497(14) .
C305 C306 1.57(2) .
C307 N3B 1.569(16) .
C307 C308 1.60(2) .
N3 C301 1.518(14) 2_757
N3 C300 1.580(15) 2_757
N3B C305 1.497(15) 2_756
N3B C307 1.569(16) 2_756
N4 C412 1.464(9) .
N4 C400 1.479(9) .
N4 C404 1.480(9) .
N4 C408 1.488(9) .
C400 C401 1.532(9) .
C401 C402 1.538(10) .
C402 C403 1.529(10) .
C404 C405 1.513(10) .
C405 C406 1.535(9) .
C406 C407 1.532(10) .
C408 C409 1.524(10) .
C409 C410 1.550(10) .
C410 C411 1.537(10) .
C412 C413 1.535(10) .
C413 C414 1.554(10) .
C414 C415 1.525(10) .
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 0.000 0.085 0.500 9 4 ' '
2 0.000 0.336 0.000 675 151 ' '
3 0.500 0.836 1.000 674 151 ' '
4 0.500 0.585 0.500 9 4 ' '
