#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543972.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_1543972
loop_
_publ_author_name
'Hai-Juan Du'
'Li-Wei Mi'
'Zhong-Cheng Yue'
'Yun-Yin Niu'
'Hong-Wei Hou'
_publ_section_title
;
 Templated fabrication, isomer recognition of series of
 1,1'-(alkane-1,omega-diyl)-bis(3-methylimidazolium)-induced
 polyoxometalates (omega = 1-11)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              418
_journal_page_last               426
_journal_paper_doi               10.1016/j.ica.2013.09.050
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety
;
2(C15 H26 N4), 2(C7.5 H6 N2), 4(Mo4 O13), 4(O0.5)
;
_chemical_formula_sum            'C45 H90 Mo16 N12 O54'
_chemical_formula_weight         3198.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.188(12)
_cell_angle_beta                 98.683(8)
_cell_angle_gamma                112.18(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1362(13)
_cell_length_b                   12.646(4)
_cell_length_c                   19.1345(12)
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1133
_cell_measurement_theta_min      2.9235
_cell_volume                     2233.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
1 omega  -73.00  -25.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-      -17.1323  124.0000 -140.0000 48

2 omega  -67.00   -1.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-      -17.1323  -77.0000    0.0000 66

3 omega  -73.00  -24.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-      -17.1323  124.0000   39.0000 49

4 omega    4.00   36.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-       19.6323   77.0000 -180.0000 32

5 omega  -49.00   17.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-       19.6323  -37.0000 -180.0000 66

6 omega  -50.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-       19.6323    0.0000 -150.0000 142

7 omega   -6.00   30.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-       19.6323   37.0000  -60.0000 36
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0185705
_diffrn_orient_matrix_UB_12      0.0080186
_diffrn_orient_matrix_UB_13      0.0376654
_diffrn_orient_matrix_UB_21      0.0297703
_diffrn_orient_matrix_UB_22      0.0604722
_diffrn_orient_matrix_UB_23      -0.000993
_diffrn_orient_matrix_UB_31      -0.0685115
_diffrn_orient_matrix_UB_32      0.0018302
_diffrn_orient_matrix_UB_33      0.0021411
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19732
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0369
_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)+(0.0316P)²+0.4741P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                8053
_reflns_number_total             10078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-418-426-7.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.050' was changed to
'10.1016/j.ica.2013.09.050'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        2232.9(8)
_cod_database_code               1543972
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.77576(4) 0.37607(4) 0.63174(2) 0.02531(10) Uani 1 1 d . . .
Mo2 Mo 0.94136(4) 0.64365(4) 0.60126(2) 0.02320(10) Uani 1 1 d . . .
Mo3 Mo 1.25630(4) 0.70913(4) 0.53514(2) 0.02471(10) Uani 1 1 d . . .
Mo4 Mo 1.09652(4) 0.44548(3) 0.56460(2) 0.02056(9) Uani 1 1 d . . .
Mo5 Mo 1.18677(4) 1.06249(4) 0.85048(2) 0.02965(11) Uani 1 1 d . . .
Mo6 Mo 1.04167(4) 0.82271(4) 0.91841(2) 0.02731(10) Uani 1 1 d . . .
Mo7 Mo 0.89186(4) 1.03188(4) 0.92888(2) 0.02217(10) Uani 1 1 d . . .
Mo8 Mo 0.74735(4) 0.79136(4) 0.99439(2) 0.02442(10) Uani 1 1 d . . .
O1 O 0.7440(3) 0.2537(3) 0.56025(17) 0.0292(7) Uani 1 1 d . . .
O2 O 0.7582(3) 0.3092(3) 0.70680(19) 0.0407(9) Uani 1 1 d . . .
O3 O 0.6160(3) 0.3936(3) 0.60836(17) 0.0332(8) Uani 1 1 d . . .
O4 O 1.0034(3) 0.3822(3) 0.63215(16) 0.0273(7) Uani 1 1 d . . .
O5 O 0.8982(3) 0.5339(3) 0.66766(16) 0.0285(7) Uani 1 1 d . . .
O6 O 0.7784(3) 0.6552(3) 0.57709(17) 0.0330(8) Uani 1 1 d . . .
O7 O 1.0462(3) 0.7651(3) 0.65513(18) 0.0349(8) Uani 1 1 d . . .
O8 O 1.1480(3) 0.6040(3) 0.60176(15) 0.0235(7) Uani 1 1 d . . .
O9 O 1.0097(3) 0.6821(3) 0.50917(15) 0.0236(7) Uani 1 1 d . . .
O10 O 1.2904(3) 0.8391(3) 0.57781(19) 0.0392(9) Uani 1 1 d . . .
O11 O 1.4138(3) 0.6878(3) 0.55387(18) 0.0371(9) Uani 1 1 d . . .
O12 O 1.1254(3) 0.5298(3) 0.47022(15) 0.0223(7) Uani 1 1 d . . .
O13 O 1.2594(3) 0.4333(3) 0.58305(17) 0.0296(8) Uani 1 1 d . . .
O14 O 1.2342(3) 1.2081(3) 0.90548(17) 0.0314(8) Uani 1 1 d . . .
O15 O 1.1858(4) 1.1013(4) 0.76629(18) 0.0457(10) Uani 1 1 d . . .
O16 O 1.3507(3) 1.0531(3) 0.87513(18) 0.0394(9) Uani 1 1 d . . .
O17 O 0.9647(3) 1.0658(3) 0.85131(16) 0.0298(8) Uani 1 1 d . . .
O18 O 1.1140(3) 1.0143(3) 0.96438(15) 0.0236(7) Uani 1 1 d . . .
O19 O 1.0663(3) 0.9019(3) 0.83637(17) 0.0342(8) Uani 1 1 d . . .
O20 O 1.2098(3) 0.8223(3) 0.94442(19) 0.0378(9) Uani 1 1 d . . .
O21 O 0.9370(4) 0.6859(3) 0.8816(2) 0.0436(10) Uani 1 1 d . . .
O22 O 0.8367(3) 0.8657(3) 0.91313(15) 0.0242(7) Uani 1 1 d . . .
O23 O 0.9897(3) 0.8201(3) 1.01537(16) 0.0252(7) Uani 1 1 d . . .
O24 O 0.6987(3) 0.6504(3) 0.96681(19) 0.0382(9) Uani 1 1 d . . .
O25 O 0.5909(3) 0.8143(3) 0.97338(18) 0.0336(8) Uani 1 1 d . . .
O26 O 0.7280(3) 1.0421(3) 0.91236(17) 0.0333(8) Uani 1 1 d . . .
O27 O 0.5000 1.0000 1.0000 0.0525(16) Uani 1 2 d S . .
O28 O 0.5000 0.5000 0.5000 0.0490(15) Uani 1 2 d S . .
N1 N -0.2329(5) -0.0952(4) 0.4179(3) 0.0424(11) Uani 1 1 d . . .
N2 N -0.0198(5) -0.0280(4) 0.3915(3) 0.0423(11) Uani 1 1 d . . .
N3 N 0.7257(4) 0.3649(4) 0.1831(2) 0.0380(11) Uani 1 1 d . . .
N4 N 0.8237(4) 0.5497(4) 0.1850(2) 0.0429(12) Uani 1 1 d . . .
C1 C -0.1616(7) -0.1603(5) 0.4470(3) 0.0538(16) Uani 1 1 d . . .
H1 H -0.1980 -0.2212 0.4738 0.065 Uiso 1 1 calc R . .
C2 C -0.0292(7) -0.1198(6) 0.4295(3) 0.0574(17) Uani 1 1 d . . .
H2 H 0.0425 -0.1485 0.4410 0.069 Uiso 1 1 calc R . .
C3 C -0.1440(5) -0.0151(5) 0.3855(3) 0.0403(13) Uani 1 1 d . . .
H3 H -0.1657 0.0412 0.3623 0.048 Uiso 1 1 calc R . .
C4 C 0.1083(7) 0.0460(6) 0.3622(4) 0.068(2) Uani 1 1 d . . .
H4A H 0.0765 0.0856 0.3251 0.081 Uiso 1 1 calc R . .
H4B H 0.1746 0.1036 0.3997 0.081 Uiso 1 1 calc R . .
C5 C 0.1852(6) -0.0164(6) 0.3335(4) 0.0565(17) Uani 1 1 d . . .
H5A H 0.1218 -0.0692 0.2932 0.068 Uiso 1 1 calc R . .
H5B H 0.2095 -0.0615 0.3693 0.068 Uiso 1 1 calc R . .
C6 C 0.3259(6) 0.0628(6) 0.3094(4) 0.069(2) Uani 1 1 d . . .
H6A H 0.3045 0.1179 0.2807 0.083 Uiso 1 1 calc R . .
H6B H 0.3961 0.1055 0.3511 0.083 Uiso 1 1 calc R . .
C7 C 0.3896(6) 0.0031(6) 0.2693(3) 0.0595(17) Uani 1 1 d . . .
H7A H 0.3223 -0.0335 0.2255 0.071 Uiso 1 1 calc R . .
H7B H 0.4012 -0.0573 0.2962 0.071 Uiso 1 1 calc R . .
C8 C 0.5352(6) 0.0757(5) 0.2505(3) 0.0488(15) Uani 1 1 d . . .
H8B H 0.6094 0.0854 0.2915 0.059 Uiso 1 1 calc R . .
H8A H 0.5525 0.0323 0.2125 0.059 Uiso 1 1 calc R . .
C9 C 0.5564(6) 0.1925(5) 0.2279(3) 0.0533(16) Uani 1 1 d . . .
H9B H 0.5554 0.2415 0.2679 0.064 Uiso 1 1 calc R . .
H9A H 0.4765 0.1859 0.1906 0.064 Uiso 1 1 calc R . .
C10 C 0.6977(5) 0.2475(5) 0.2010(3) 0.0454(14) Uani 1 1 d . . .
H10B H 0.7767 0.2489 0.2371 0.054 Uiso 1 1 calc R . .
H10A H 0.6957 0.2008 0.1591 0.054 Uiso 1 1 calc R . .
C11 C 0.6432(6) 0.3970(6) 0.1310(3) 0.0546(17) Uani 1 1 d . . .
H11 H 0.5599 0.3480 0.1006 0.065 Uiso 1 1 calc R . .
C12 C 0.7033(6) 0.5094(6) 0.1319(3) 0.0556(17) Uani 1 1 d . . .
H12 H 0.6702 0.5539 0.1020 0.067 Uiso 1 1 calc R . .
C13 C 0.8338(5) 0.4599(5) 0.2141(3) 0.0428(14) Uani 1 1 d . . .
H13 H 0.9065 0.4628 0.2511 0.051 Uiso 1 1 calc R . .
C14 C 0.9201(6) 0.6718(6) 0.2059(4) 0.067(2) Uani 1 1 d . . .
H14C H 0.9958 0.6770 0.2443 0.100 Uiso 1 1 calc R . .
H14A H 0.8650 0.7130 0.2208 0.100 Uiso 1 1 calc R . .
H14B H 0.9619 0.7045 0.1660 0.100 Uiso 1 1 calc R . .
C15 C -0.3822(6) -0.1116(6) 0.4225(4) 0.080(2) Uani 1 1 d . . .
H15A H -0.4070 -0.0551 0.3978 0.120 Uiso 1 1 calc R . .
H15C H -0.3907 -0.1033 0.4715 0.120 Uiso 1 1 calc R . .
H15B H -0.4466 -0.1870 0.4013 0.120 Uiso 1 1 calc R . .
C16 C 0.4784(7) 0.3960(9) 0.7375(4) 0.081(3) Uani 1 1 d . . .
H16 H 0.4121 0.3845 0.6958 0.097 Uiso 1 1 calc R . .
C17 C 0.4825(7) 0.3198(9) 0.7788(4) 0.095(3) Uani 1 1 d . A .
H17 H 0.4168 0.2439 0.7727 0.114 Uiso 1 1 calc R . .
C18 C 0.6601(7) 0.4759(7) 0.8236(4) 0.067(2) Uani 1 1 d . A .
H18 H 0.7415 0.5299 0.8528 0.080 Uiso 1 1 calc R . .
C23 C 0.6293(9) 0.6054(8) 0.7368(4) 0.096(3) Uani 1 1 d . . .
H23C H 0.7117 0.6613 0.7678 0.144 Uiso 1 1 calc R . .
H23B H 0.5499 0.6299 0.7325 0.144 Uiso 1 1 calc R . .
H23A H 0.6534 0.5976 0.6908 0.144 Uiso 1 1 calc R . .
C19 C 0.684(3) 0.283(2) 0.8857(12) 0.069(8) Uiso 0.320(16) 1 d PD A 1
C20 C 0.7260(19) 0.3661(19) 0.9494(12) 0.073(9) Uiso 0.320(16) 1 d PD A 1
C21 C 0.8931(18) 0.4131(19) 0.9435(11) 0.055(6) Uiso 0.320(16) 1 d PD . 1
C19A C 0.6395(15) 0.3097(14) 0.8932(8) 0.100(5) Uiso 0.680(16) 1 d PD A 2
C20A C 0.8172(15) 0.3500(13) 0.9087(8) 0.111(6) Uiso 0.680(16) 1 d PD A 2
C21A C 0.8806(11) 0.4397(10) 0.9701(7) 0.066(4) Uiso 0.680(16) 1 d PD . 2
N6 N 0.5891(6) 0.4974(6) 0.7656(3) 0.0629(16) Uani 1 1 d . . .
N5 N 0.5985(6) 0.3668(6) 0.8337(3) 0.080(2) Uani 1 1 d . . .
C22 C 0.9551(14) 0.4997(14) 1.0178(8) 0.077(4) Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
Mo2 O5 Mo1 117.84(15) . .
Mo2 O9 Mo3 103.46(12) . .
Mo2 O12 Mo1 85.84(10) 2_766 2_766
Mo2 O12 Mo4 96.21(10) 2_766 2_766
Mo3 O1 Mo1 116.90(17) 2_766 .
Mo3 O8 Mo2 104.23(13) . .
Mo3 O12 Mo1 85.38(10) . 2_766
Mo3 O12 Mo2 163.87(13) . 2_766
Mo3 O12 Mo4 97.58(11) . 2_766
Mo4 O4 Mo1 119.32(15) . .
Mo4 O8 Mo2 110.73(12) . .
Mo4 O8 Mo3 109.14(14) . .
Mo4 O9 Mo2 110.31(15) 2_766 .
Mo4 O9 Mo3 110.56(12) 2_766 .
Mo4 O12 Mo1 91.92(10) 2_766 2_766
Mo4 O12 Mo1 164.30(13) . 2_766
Mo4 O12 Mo2 92.61(12) . 2_766
Mo4 O12 Mo3 92.19(11) . .
Mo4 O12 Mo4 103.78(11) . 2_766
Mo6 O18 Mo5 85.79(9) . .
Mo6 O18 Mo7 97.52(10) . .
Mo6 O18 Mo8 163.36(13) . 2_777
Mo6 O19 Mo5 117.10(16) . .
Mo6 O23 Mo8 104.25(12) . .
Mo7 O17 Mo5 117.19(15) . .
Mo7 O18 Mo5 163.81(13) 2_777 .
Mo7 O18 Mo5 92.20(10) . .
Mo7 O18 Mo6 91.92(12) 2_777 .
Mo7 O18 Mo7 103.99(11) 2_777 .
Mo7 O18 Mo8 91.61(10) 2_777 2_777
Mo7 O18 Mo8 97.40(11) . 2_777
Mo7 O22 Mo6 110.41(12) . .
Mo7 O22 Mo8 109.34(13) . .
Mo7 O23 Mo6 109.17(15) 2_777 .
Mo7 O23 Mo8 111.25(13) 2_777 .
Mo8 O14 Mo5 117.23(18) 2_777 .
Mo8 O18 Mo5 86.31(11) 2_777 .
Mo8 O22 Mo6 103.65(13) . .
O1 Mo1 O4 77.27(12) . .
O1 Mo1 O5 144.20(13) . .
O1 Mo1 O12 74.18(12) . 2_766
O1 Mo3 O8 146.01(12) 2_766 .
O1 Mo3 O9 83.70(11) 2_766 .
O1 Mo3 O12 77.82(12) 2_766 .
O2 Mo1 O1 103.00(16) . .
O2 Mo1 O3 104.62(16) . .
O2 Mo1 O4 93.37(13) . .
O2 Mo1 O5 102.82(16) . .
O2 Mo1 O12 162.48(13) . 2_766
O3 Mo1 O1 98.73(14) . .
O3 Mo1 O4 162.00(14) . .
O3 Mo1 O5 98.26(15) . .
O3 Mo1 O12 92.90(13) . 2_766
O4 Mo1 O12 69.11(10) . 2_766
O4 Mo4 O8 96.46(14) . .
O4 Mo4 O9 96.22(14) . 2_766
O4 Mo4 O12 155.87(12) . .
O4 Mo4 O12 79.65(12) . 2_766
O5 Mo1 O4 76.87(12) . .
O5 Mo1 O12 73.70(12) . 2_766
O5 Mo2 O8 84.39(12) . .
O5 Mo2 O9 146.12(13) . .
O5 Mo2 O12 77.52(12) . 2_766
O6 Mo2 O5 101.68(15) . .
O6 Mo2 O8 163.97(13) . .
O6 Mo2 O9 96.13(14) . .
O6 Mo2 O12 94.58(13) . 2_766
O7 Mo2 O5 101.38(15) . .
O7 Mo2 O6 105.16(16) . .
O7 Mo2 O8 87.89(13) . .
O7 Mo2 O9 101.42(15) . .
O7 Mo2 O12 159.96(13) . 2_766
O8 Mo2 O12 72.06(10) . 2_766
O8 Mo3 O9 70.87(11) . .
O8 Mo3 O12 72.95(11) . .
O8 Mo4 O9 150.00(12) . 2_766
O8 Mo4 O12 78.96(12) . .
O8 Mo4 O12 78.13(11) . 2_766
O9 Mo2 O8 71.77(11) . .
O9 Mo2 O12 72.49(12) . 2_766
O9 Mo4 O12 77.57(11) 2_766 2_766
O9 Mo4 O12 78.37(12) 2_766 .
O10 Mo3 O1 100.44(17) . 2_766
O10 Mo3 O8 100.81(15) . .
O10 Mo3 O9 88.00(13) . .
O10 Mo3 O11 105.73(16) . .
O10 Mo3 O12 159.31(13) . .
O11 Mo3 O1 101.62(15) . 2_766
O11 Mo3 O8 97.76(15) . .
O11 Mo3 O9 163.88(14) . .
O11 Mo3 O12 94.75(14) . .
O12 Mo3 O9 71.31(10) . .
O12 Mo4 O12 76.22(11) . 2_766
O13 Mo4 O4 105.32(15) . .
O13 Mo4 O8 101.20(14) . .
O13 Mo4 O9 101.48(13) . 2_766
O13 Mo4 O12 98.81(14) . .
O13 Mo4 O12 175.02(14) . 2_766
O14 Mo5 O17 77.90(12) . .
O14 Mo5 O18 74.39(12) . .
O14 Mo8 O18 77.01(13) 2_777 2_777
O14 Mo8 O22 146.24(13) 2_777 .
O14 Mo8 O23 84.11(12) 2_777 .
O15 Mo5 O14 101.64(17) . .
O15 Mo5 O16 105.05(17) . .
O15 Mo5 O17 91.64(14) . .
O15 Mo5 O18 161.46(14) . .
O15 Mo5 O19 103.26(17) . .
O16 Mo5 O14 96.65(15) . .
O16 Mo5 O17 163.22(14) . .
O16 Mo5 O18 93.45(14) . .
O16 Mo5 O19 98.92(16) . .
O17 Mo5 O18 69.84(10) . .
O17 Mo7 O18 156.77(12) . 2_777
O17 Mo7 O18 80.76(12) . .
O17 Mo7 O22 96.64(15) . .
O17 Mo7 O23 96.20(14) . 2_777
O18 Mo7 O18 76.01(12) 2_777 .
O19 Mo5 O14 145.94(13) . .
O19 Mo5 O17 78.51(13) . .
O19 Mo5 O18 74.59(12) . .
O19 Mo6 O18 77.28(13) . .
O19 Mo6 O22 83.91(12) . .
O19 Mo6 O23 146.07(13) . .
O20 Mo6 O18 93.03(14) . .
O20 Mo6 O19 101.45(16) . .
O20 Mo6 O21 104.85(17) . .
O20 Mo6 O22 162.24(13) . .
O20 Mo6 O23 96.56(14) . .
O21 Mo6 O18 161.93(13) . .
O21 Mo6 O19 101.22(17) . .
O21 Mo6 O22 90.47(14) . .
O21 Mo6 O23 101.59(16) . .
O22 Mo6 O18 71.46(10) . .
O22 Mo7 O18 79.04(12) . 2_777
O22 Mo7 O18 77.99(11) . .
O22 Mo7 O23 150.05(12) . 2_777
O22 Mo8 O18 73.30(11) . 2_777
O22 Mo8 O23 71.43(11) . .
O23 Mo6 O18 73.25(12) . .
O23 Mo6 O22 71.15(11) . .
O23 Mo7 O18 78.52(12) 2_777 2_777
O23 Mo7 O18 77.53(11) 2_777 .
O23 Mo8 O18 71.11(11) . 2_777
O24 Mo8 O14 102.54(17) . 2_777
O24 Mo8 O18 162.39(13) . 2_777
O24 Mo8 O22 100.96(15) . .
O24 Mo8 O23 91.29(13) . .
O24 Mo8 O25 104.24(16) . .
O25 Mo8 O14 101.25(14) . 2_777
O25 Mo8 O18 93.01(14) . 2_777
O25 Mo8 O22 96.04(15) . .
O25 Mo8 O23 161.85(15) . .
O26 Mo7 O17 105.45(15) . .
O26 Mo7 O18 97.78(14) . 2_777
O26 Mo7 O18 173.77(14) . .
O26 Mo7 O22 101.52(15) . .
O26 Mo7 O23 100.94(14) . 2_777
N1 C1 H1 126.5 . .
N1 C3 H3 125.5 . .
N1 C15 H15A 109.5 . .
N1 C15 H15C 109.5 . .
N1 C15 H15B 109.5 . .
N2 C2 H2 126.5 . .
N2 C3 N1 108.9(5) . .
N2 C3 H3 125.5 . .
N2 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
N3 C10 C9 113.1(4) . .
N3 C10 H10B 109.0 . .
N3 C10 H10A 109.0 . .
N3 C11 H11 126.1 . .
N3 C13 H13 124.9 . .
N4 C12 H12 126.0 . .
N4 C13 N3 110.2(5) . .
N4 C13 H13 124.9 . .
N4 C14 H14C 109.5 . .
N4 C14 H14A 109.5 . .
N4 C14 H14B 109.5 . .
C1 N1 C15 125.4(5) . .
C1 C2 N2 107.1(5) . .
C1 C2 H2 126.5 . .
C2 N2 C4 126.5(5) . .
C2 C1 N1 107.1(5) . .
C2 C1 H1 126.5 . .
C3 N1 C1 108.5(5) . .
C3 N1 C15 126.0(5) . .
C3 N2 C2 108.4(5) . .
C3 N2 C4 125.1(5) . .
C4 C5 H5A 108.9 . .
C4 C5 H5B 108.9 . .
C4 C5 C6 113.2(6) . .
H4A C4 H4B 107.7 . .
C5 C4 N2 113.8(6) . .
C5 C4 H4A 108.8 . .
C5 C4 H4B 108.8 . .
C5 C6 H6A 108.7 . .
C5 C6 H6B 108.7 . .
H5A C5 H5B 107.7 . .
C6 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
C6 C7 H7A 108.3 . .
C6 C7 H7B 108.3 . .
C6 C7 C8 116.0(6) . .
H6A C6 H6B 107.6 . .
C7 C6 C5 114.1(6) . .
C7 C6 H6A 108.7 . .
C7 C6 H6B 108.7 . .
C7 C8 H8B 107.8 . .
C7 C8 H8A 107.8 . .
H7A C7 H7B 107.4 . .
C8 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
C8 C9 H9B 109.2 . .
C8 C9 H9A 109.2 . .
C8 C9 C10 112.0(5) . .
H8B C8 H8A 107.1 . .
C9 C8 C7 118.0(5) . .
C9 C8 H8B 107.8 . .
C9 C8 H8A 107.8 . .
C9 C10 H10B 109.0 . .
C9 C10 H10A 109.0 . .
H9B C9 H9A 107.9 . .
C10 C9 H9B 109.2 . .
C10 C9 H9A 109.2 . .
H10B C10 H10A 107.8 . .
C11 N3 C10 126.2(5) . .
C11 C12 N4 108.0(5) . .
C11 C12 H12 126.0 . .
C12 N4 C14 125.8(5) . .
C12 C11 N3 107.7(5) . .
C12 C11 H11 126.1 . .
C13 N3 C10 126.7(5) . .
C13 N3 C11 107.0(5) . .
C13 N4 C12 107.1(5) . .
C13 N4 C14 127.1(5) . .
H14C C14 H14A 109.5 . .
H14C C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
H15A C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15C C15 H15B 109.5 . .
C16 C17 H17 125.0 . .
C16 C17 N5 110.0(8) . .
C16 N6 C23 127.7(7) . .
C17 C16 H16 126.2 . .
C17 C16 N6 107.7(7) . .
C17 N5 C19 124.1(10) . .
C17 N5 C19A 127.3(9) . .
C18 N6 C16 107.0(7) . .
C18 N6 C23 125.2(7) . .
C18 N5 C17 105.4(7) . .
C18 N5 C19 126.6(9) . .
C18 N5 C19A 127.2(8) . .
H23C C23 H23B 109.5 . .
H23C C23 H23A 109.5 . .
H23B C23 H23A 109.5 . .
C19 C20 C21 92.8(15) . .
C20 C19 N5 91.9(17) . .
C20 C21 C22 97.3(14) . .
C21 C22 C21 135.6(10) 2_767 .
C19A N5 C19 20.1(9) . .
C20A C21A C22 114.8(12) . 2_767
C21A C20A C19A 109.2(11) . .
C21A C22 C21 111.3(10) 2_767 .
C21A C22 C21 151.9(16) . 2_767
C21A C22 C21 24.4(7) 2_767 2_767
C21A C22 C21 17.1(9) . .
C21A C22 C21A 128.1(12) . 2_767
C21A C22 C22 80.8(14) . 2_767
N6 C16 H16 126.2 . .
N6 C18 H18 125.0 . .
N6 C23 H23C 109.5 . .
N6 C23 H23B 109.5 . .
N6 C23 H23A 109.5 . .
N5 C17 H17 125.0 . .
N5 C18 H18 125.0 . .
N5 C18 N6 109.9(6) . .
N5 C19A C20A 109.1(11) . .
C22 C21 C20 141.6(17) 2_767 .
C22 C21 C22 44.4(10) 2_767 .
C22 C21A C20A 163.8(14) . .
C22 C21A C22 51.9(12) . 2_767
C22 C22 C21 71.4(12) 2_767 2_767
C22 C22 C21 64.2(12) 2_767 .
C22 C22 C21A 47.3(9) 2_767 2_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.923(3) .
Mo1 O2 1.693(4) .
Mo1 O3 1.713(3) .
Mo1 O4 2.278(3) .
Mo1 O5 1.940(3) .
Mo1 O12 2.468(3) 2_766
Mo2 O5 1.891(3) .
Mo2 O6 1.709(3) .
Mo2 O7 1.693(3) .
Mo2 O8 2.330(3) .
Mo2 O9 2.000(3) .
Mo2 O12 2.348(3) 2_766
Mo3 O1 1.902(3) 2_766
Mo3 O8 2.012(3) .
Mo3 O9 2.362(3) .
Mo3 O10 1.694(3) .
Mo3 O11 1.706(3) .
Mo3 O12 2.337(3) .
Mo4 O4 1.755(3) .
Mo4 O8 1.945(3) .
Mo4 O9 1.952(3) 2_766
Mo4 O12 2.134(3) .
Mo4 O12 2.387(3) 2_766
Mo4 O13 1.702(3) .
Mo5 O14 1.939(3) .
Mo5 O15 1.702(4) .
Mo5 O16 1.707(3) .
Mo5 O17 2.270(3) .
Mo5 O18 2.432(3) .
Mo5 O19 1.916(4) .
Mo6 O18 2.341(3) .
Mo6 O19 1.892(4) .
Mo6 O20 1.704(3) .
Mo6 O21 1.706(4) .
Mo6 O22 2.327(3) .
Mo6 O23 2.002(3) .
Mo7 O17 1.753(3) .
Mo7 O18 2.149(3) 2_777
Mo7 O18 2.347(3) .
Mo7 O22 1.958(3) .
Mo7 O23 1.961(3) 2_777
Mo7 O26 1.697(3) .
Mo8 O14 1.896(3) 2_777
Mo8 O18 2.355(3) 2_777
Mo8 O22 2.004(3) .
Mo8 O23 2.312(3) .
Mo8 O24 1.699(4) .
Mo8 O25 1.710(3) .
O1 Mo3 1.902(3) 2_766
O9 Mo4 1.952(3) 2_766
O12 Mo1 2.468(3) 2_766
O12 Mo2 2.348(3) 2_766
O12 Mo4 2.387(3) 2_766
O14 Mo8 1.896(3) 2_777
O18 Mo7 2.149(3) 2_777
O18 Mo8 2.355(3) 2_777
O23 Mo7 1.961(3) 2_777
N1 C1 1.369(7) .
N1 C3 1.323(7) .
N1 C15 1.465(6) .
N2 C2 1.374(8) .
N2 C3 1.319(6) .
N2 C4 1.488(7) .
N3 C10 1.468(7) .
N3 C11 1.375(7) .
N3 C13 1.323(7) .
N4 C12 1.378(6) .
N4 C13 1.314(7) .
N4 C14 1.481(7) .
C1 H1 0.9300 .
C1 C2 1.343(8) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.446(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.551(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.431(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.521(8) .
C8 H8B 0.9700 .
C8 H8A 0.9700 .
C8 C9 1.501(8) .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C9 C10 1.517(7) .
C10 H10B 0.9700 .
C10 H10A 0.9700 .
C11 H11 0.9300 .
C11 C12 1.317(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 H14C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C15 H15A 0.9600 .
C15 H15C 0.9600 .
C15 H15B 0.9600 .
C16 H16 0.9300 .
C16 C17 1.278(12) .
C16 N6 1.368(9) .
C17 H17 0.9300 .
C17 N5 1.374(9) .
C18 H18 0.9300 .
C18 N6 1.323(8) .
C18 N5 1.319(9) .
C23 H23C 0.9600 .
C23 H23B 0.9600 .
C23 H23A 0.9600 .
C23 N6 1.429(9) .
C19 C20 1.475(18) .
C19 N5 1.83(3) .
C20 C21 1.593(18) .
C21 C22 1.56(2) 2_767
C21 C22 1.646(17) .
C19A C20A 1.651(15) .
C19A N5 1.461(16) .
C20A C21A 1.483(14) .
C21A C22 1.133(13) .
C21A C22 1.523(16) 2_767
C22 C21 1.56(2) 2_767
C22 C21A 1.523(16) 2_767
C22 C22 1.21(3) 2_767
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mo1 O4 Mo4 77.77(19) . . . .
O1 Mo1 O5 Mo2 47.2(3) . . . .
O1 Mo3 O8 Mo2 -65.6(2) 2_766 . . .
O1 Mo3 O8 Mo4 52.7(3) 2_766 . . .
O1 Mo3 O9 Mo2 -177.34(15) 2_766 . . .
O1 Mo3 O9 Mo4 64.57(16) 2_766 . . 2_766
O1 Mo3 O12 Mo1 15.21(10) 2_766 . . 2_766
O1 Mo3 O12 Mo2 72.4(5) 2_766 . . 2_766
O1 Mo3 O12 Mo4 179.67(12) 2_766 . . .
O1 Mo3 O12 Mo4 -76.11(12) 2_766 . . 2_766
O2 Mo1 O1 Mo3 176.64(16) . . . 2_766
O2 Mo1 O4 Mo4 -179.7(2) . . . .
O2 Mo1 O5 Mo2 -177.54(16) . . . .
O3 Mo1 O1 Mo3 69.33(19) . . . 2_766
O3 Mo1 O4 Mo4 -1.2(5) . . . .
O3 Mo1 O5 Mo2 -70.40(19) . . . .
O4 Mo1 O1 Mo3 -92.80(16) . . . 2_766
O4 Mo1 O5 Mo2 91.96(16) . . . .
O4 Mo4 O8 Mo2 -64.18(15) . . . .
O4 Mo4 O8 Mo3 -178.37(13) . . . .
O4 Mo4 O12 Mo1 179.8(4) . . . 2_766
O4 Mo4 O12 Mo2 -96.3(3) . . . 2_766
O4 Mo4 O12 Mo3 99.1(3) . . . .
O4 Mo4 O12 Mo4 0.7(4) . . . 2_766
O5 Mo1 O1 Mo3 -48.2(3) . . . 2_766
O5 Mo1 O4 Mo4 -77.26(19) . . . .
O5 Mo2 O8 Mo3 -178.52(14) . . . .
O5 Mo2 O8 Mo4 64.24(15) . . . .
O5 Mo2 O9 Mo3 -69.3(2) . . . .
O5 Mo2 O9 Mo4 49.0(3) . . . 2_766
O6 Mo2 O5 Mo1 71.23(19) . . . .
O6 Mo2 O8 Mo3 68.2(5) . . . .
O6 Mo2 O8 Mo4 -49.0(6) . . . .
O6 Mo2 O9 Mo3 169.02(14) . . . .
O6 Mo2 O9 Mo4 -72.72(17) . . . 2_766
O7 Mo2 O5 Mo1 179.53(16) . . . .
O7 Mo2 O8 Mo3 -76.86(16) . . . .
O7 Mo2 O8 Mo4 165.90(18) . . . .
O7 Mo2 O9 Mo3 62.16(16) . . . .
O7 Mo2 O9 Mo4 -179.58(14) . . . 2_766
O8 Mo2 O5 Mo1 -93.76(16) . . . .
O8 Mo2 O9 Mo3 -21.76(10) . . . .
O8 Mo2 O9 Mo4 96.51(15) . . . 2_766
O8 Mo3 O9 Mo2 25.57(12) . . . .
O8 Mo3 O9 Mo4 -92.52(16) . . . 2_766
O8 Mo3 O12 Mo1 177.65(11) . . . 2_766
O8 Mo3 O12 Mo2 -125.1(5) . . . 2_766
O8 Mo3 O12 Mo4 -17.89(10) . . . .
O8 Mo3 O12 Mo4 86.33(12) . . . 2_766
O8 Mo4 O4 Mo1 76.57(17) . . . .
O8 Mo4 O12 Mo1 98.7(5) . . . 2_766
O8 Mo4 O12 Mo2 -177.38(11) . . . 2_766
O8 Mo4 O12 Mo3 18.03(10) . . . .
O8 Mo4 O12 Mo4 -80.33(12) . . . 2_766
O9 Mo2 O5 Mo1 -49.0(3) . . . .
O9 Mo2 O8 Mo3 25.89(12) . . . .
O9 Mo2 O8 Mo4 -91.35(15) . . . .
O9 Mo3 O8 Mo2 -21.82(10) . . . .
O9 Mo3 O8 Mo4 96.51(14) . . . .
O9 Mo3 O12 Mo1 102.60(10) . . . 2_766
O9 Mo3 O12 Mo2 159.8(5) . . . 2_766
O9 Mo3 O12 Mo4 -92.94(11) . . . .
O9 Mo3 O12 Mo4 11.28(10) . . . 2_766
O9 Mo4 O4 Mo1 -76.18(17) 2_766 . . .
O9 Mo4 O8 Mo2 50.3(3) 2_766 . . .
O9 Mo4 O8 Mo3 -63.9(3) 2_766 . . .
O9 Mo4 O12 Mo1 -101.1(5) 2_766 . . 2_766
O9 Mo4 O12 Mo2 -17.17(10) 2_766 . . 2_766
O9 Mo4 O12 Mo3 178.24(11) 2_766 . . .
O9 Mo4 O12 Mo4 79.88(12) 2_766 . . 2_766
O10 Mo3 O8 Mo2 62.22(15) . . . .
O10 Mo3 O8 Mo4 -179.45(14) . . . .
O10 Mo3 O9 Mo2 -76.60(17) . . . .
O10 Mo3 O9 Mo4 165.31(18) . . . 2_766
O10 Mo3 O12 Mo1 102.5(4) . . . 2_766
O10 Mo3 O12 Mo2 159.8(5) . . . 2_766
O10 Mo3 O12 Mo4 -93.0(4) . . . .
O10 Mo3 O12 Mo4 11.2(5) . . . 2_766
O11 Mo3 O8 Mo2 169.95(14) . . . .
O11 Mo3 O8 Mo4 -71.72(16) . . . .
O11 Mo3 O9 Mo2 72.3(5) . . . .
O11 Mo3 O9 Mo4 -45.8(5) . . . 2_766
O11 Mo3 O12 Mo1 -85.68(13) . . . 2_766
O11 Mo3 O12 Mo2 -28.5(5) . . . 2_766
O11 Mo3 O12 Mo4 -177.00(15) . . . 2_766
O11 Mo3 O12 Mo4 78.78(14) . . . .
O12 Mo1 O1 Mo3 -21.22(13) 2_766 . . 2_766
O12 Mo1 O4 Mo4 0.07(15) 2_766 . . .
O12 Mo1 O5 Mo2 20.22(14) 2_766 . . .
O12 Mo2 O5 Mo1 -20.93(14) 2_766 . . .
O12 Mo2 O8 Mo3 102.82(13) 2_766 . . .
O12 Mo2 O8 Mo4 -14.42(12) 2_766 . . .
O12 Mo2 O9 Mo3 -98.10(12) 2_766 . . .
O12 Mo2 O9 Mo4 20.16(12) 2_766 . . 2_766
O12 Mo3 O8 Mo2 -97.44(12) . . . .
O12 Mo3 O8 Mo4 20.89(12) . . . .
O12 Mo3 O9 Mo2 103.42(14) . . . .
O12 Mo3 O9 Mo4 -14.67(13) . . . 2_766
O12 Mo4 O4 Mo1 -0.06(15) 2_766 . . .
O12 Mo4 O4 Mo1 -0.8(4) . . . .
O12 Mo4 O8 Mo2 13.78(12) 2_766 . . .
O12 Mo4 O8 Mo2 91.83(13) . . . .
O12 Mo4 O8 Mo3 -100.40(14) 2_766 . . .
O12 Mo4 O8 Mo3 -22.35(12) . . . .
O12 Mo4 O12 Mo1 179.0(6) 2_766 . . 2_766
O12 Mo4 O12 Mo2 -97.05(12) 2_766 . . 2_766
O12 Mo4 O12 Mo3 98.36(13) 2_766 . . .
O12 Mo4 O12 Mo4 0.0 2_766 . . 2_766
O13 Mo4 O4 Mo1 -179.92(16) . . . .
O13 Mo4 O8 Mo2 -171.25(15) . . . .
O13 Mo4 O8 Mo3 74.57(16) . . . .
O13 Mo4 O12 Mo1 -1.1(6) . . . 2_766
O13 Mo4 O12 Mo2 82.84(13) . . . 2_766
O13 Mo4 O12 Mo3 -81.76(13) . . . .
O13 Mo4 O12 Mo4 179.88(13) . . . 2_766
O14 Mo5 O17 Mo7 -78.21(19) . . . .
O14 Mo5 O18 Mo6 -179.66(12) . . . .
O14 Mo5 O18 Mo7 -97.3(5) . . . 2_777
O14 Mo5 O18 Mo7 82.96(12) . . . .
O14 Mo5 O18 Mo8 -14.31(10) . . . 2_777
O14 Mo5 O19 Mo6 -45.5(3) . . . .
O14 Mo8 O22 Mo6 67.5(3) 2_777 . . .
O14 Mo8 O22 Mo7 -50.3(3) 2_777 . . .
O14 Mo8 O23 Mo6 178.10(16) 2_777 . . .
O14 Mo8 O23 Mo7 -64.36(16) 2_777 . . 2_777
O15 Mo5 O14 Mo8 -178.49(16) . . . 2_777
O15 Mo5 O17 Mo7 -179.8(2) . . . .
O15 Mo5 O18 Mo6 100.4(5) . . . .
O15 Mo5 O18 Mo7 -177.3(5) . . . 2_777
O15 Mo5 O18 Mo7 3.0(5) . . . .
O15 Mo5 O18 Mo8 -94.3(5) . . . 2_777
O15 Mo5 O19 Mo6 178.57(18) . . . .
O16 Mo5 O14 Mo8 -71.58(19) . . . 2_777
O16 Mo5 O17 Mo7 -5.7(6) . . . .
O16 Mo5 O18 Mo6 -83.71(14) . . . .
O16 Mo5 O18 Mo7 178.91(14) . . . .
O16 Mo5 O18 Mo7 -1.4(6) . . . 2_777
O16 Mo5 O18 Mo8 81.63(14) . . . 2_777
O16 Mo5 O19 Mo6 70.7(2) . . . .
O17 Mo5 O14 Mo8 92.33(17) . . . 2_777
O17 Mo5 O18 Mo6 97.77(12) . . . .
O17 Mo5 O18 Mo7 0.39(10) . . . .
O17 Mo5 O18 Mo7 -179.9(6) . . . 2_777
O17 Mo5 O18 Mo8 -96.88(12) . . . 2_777
O17 Mo5 O19 Mo6 -92.46(17) . . . .
O17 Mo7 O18 Mo5 -0.48(13) . . . .
O17 Mo7 O18 Mo6 -86.52(14) . . . .
O17 Mo7 O18 Mo7 179.60(16) . . . 2_777
O17 Mo7 O18 Mo8 86.07(14) . . . 2_777
O17 Mo7 O22 Mo6 65.89(15) . . . .
O17 Mo7 O22 Mo8 179.31(13) . . . .
O18 Mo5 O14 Mo8 20.16(14) . . . 2_777
O18 Mo5 O17 Mo7 -0.59(16) . . . .
O18 Mo5 O19 Mo6 -20.45(15) . . . .
O18 Mo6 O19 Mo5 21.02(15) . . . .
O18 Mo6 O22 Mo7 13.62(12) . . . .
O18 Mo6 O22 Mo8 -103.38(13) . . . .
O18 Mo6 O23 Mo7 -21.52(12) . . . 2_777
O18 Mo6 O23 Mo8 97.43(13) . . . .
O18 Mo7 O17 Mo5 1.6(5) 2_777 . . .
O18 Mo7 O17 Mo5 0.58(16) . . . .
O18 Mo7 O18 Mo5 179.92(18) 2_777 . . .
O18 Mo7 O18 Mo6 93.88(15) 2_777 . . .
O18 Mo7 O18 Mo7 0.001(1) 2_777 . . 2_777
O18 Mo7 O18 Mo8 -93.52(13) 2_777 . . 2_777
O18 Mo7 O22 Mo6 -13.16(12) . . . .
O18 Mo7 O22 Mo6 -91.01(13) 2_777 . . .
O18 Mo7 O22 Mo8 100.26(14) . . . .
O18 Mo7 O22 Mo8 22.41(12) 2_777 . . .
O18 Mo8 O22 Mo6 96.86(12) 2_777 . . .
O18 Mo8 O22 Mo7 -20.88(12) 2_777 . . .
O18 Mo8 O23 Mo6 -103.64(15) 2_777 . . .
O18 Mo8 O23 Mo7 13.90(13) 2_777 . . 2_777
O19 Mo5 O14 Mo8 45.2(3) . . . 2_777
O19 Mo5 O17 Mo7 77.0(2) . . . .
O19 Mo5 O18 Mo6 14.60(11) . . . .
O19 Mo5 O18 Mo7 96.9(5) . . . 2_777
O19 Mo5 O18 Mo7 -82.78(13) . . . .
O19 Mo5 O18 Mo8 179.94(12) . . . 2_777
O19 Mo6 O18 Mo5 -14.61(11) . . . .
O19 Mo6 O18 Mo7 -178.56(12) . . . 2_777
O19 Mo6 O18 Mo7 77.06(12) . . . .
O19 Mo6 O18 Mo8 -76.5(5) . . . 2_777
O19 Mo6 O22 Mo7 -64.97(15) . . . .
O19 Mo6 O22 Mo8 178.03(14) . . . .
O19 Mo6 O23 Mo7 -52.3(3) . . . 2_777
O19 Mo6 O23 Mo8 66.7(3) . . . .
O20 Mo6 O18 Mo5 86.45(14) . . . .
O20 Mo6 O18 Mo7 178.12(15) . . . .
O20 Mo6 O18 Mo7 -77.50(15) . . . 2_777
O20 Mo6 O18 Mo8 24.6(5) . . . 2_777
O20 Mo6 O19 Mo5 -69.5(2) . . . .
O20 Mo6 O22 Mo7 43.8(5) . . . .
O20 Mo6 O22 Mo8 -73.2(5) . . . .
O20 Mo6 O23 Mo7 69.67(18) . . . 2_777
O20 Mo6 O23 Mo8 -171.37(16) . . . .
O21 Mo6 O18 Mo5 -101.8(5) . . . .
O21 Mo6 O18 Mo7 94.2(5) . . . 2_777
O21 Mo6 O18 Mo7 -10.2(5) . . . .
O21 Mo6 O18 Mo8 -163.7(5) . . . 2_777
O21 Mo6 O19 Mo5 -177.39(17) . . . .
O21 Mo6 O22 Mo7 -166.21(18) . . . .
O21 Mo6 O22 Mo8 76.79(17) . . . .
O21 Mo6 O23 Mo7 176.35(15) . . . 2_777
O21 Mo6 O23 Mo8 -64.69(17) . . . .
O22 Mo6 O18 Mo5 -102.37(11) . . . .
O22 Mo6 O18 Mo7 93.68(11) . . . 2_777
O22 Mo6 O18 Mo7 -10.70(10) . . . .
O22 Mo6 O18 Mo8 -164.2(5) . . . 2_777
O22 Mo6 O19 Mo5 93.34(17) . . . .
O22 Mo6 O23 Mo7 -97.16(15) . . . 2_777
O22 Mo6 O23 Mo8 21.80(11) . . . .
O22 Mo7 O17 Mo5 -76.05(18) . . . .
O22 Mo7 O18 Mo5 98.39(12) . . . .
O22 Mo7 O18 Mo6 12.35(11) . . . .
O22 Mo7 O18 Mo7 -81.52(14) . . . 2_777
O22 Mo7 O18 Mo8 -175.05(13) . . . 2_777
O22 Mo8 O23 Mo6 -25.50(13) . . . .
O22 Mo8 O23 Mo7 92.03(16) . . . 2_777
O23 Mo6 O18 Mo5 -177.60(11) . . . .
O23 Mo6 O18 Mo7 -85.93(12) . . . .
O23 Mo6 O18 Mo7 18.45(10) . . . 2_777
O23 Mo6 O18 Mo8 120.6(5) . . . 2_777
O23 Mo6 O19 Mo5 51.2(3) . . . .
O23 Mo6 O22 Mo7 91.70(15) . . . .
O23 Mo6 O22 Mo8 -25.31(12) . . . .
O23 Mo7 O17 Mo5 76.83(18) 2_777 . . .
O23 Mo7 O18 Mo5 -99.00(12) 2_777 . . .
O23 Mo7 O18 Mo6 174.96(14) 2_777 . . .
O23 Mo7 O18 Mo7 81.08(14) 2_777 . . 2_777
O23 Mo7 O18 Mo8 -12.44(11) 2_777 . . 2_777
O23 Mo7 O22 Mo6 -48.9(3) 2_777 . . .
O23 Mo7 O22 Mo8 64.5(3) 2_777 . . .
O23 Mo8 O22 Mo6 21.68(10) . . . .
O23 Mo8 O22 Mo7 -96.07(14) . . . .
O24 Mo8 O22 Mo6 -65.98(15) . . . .
O24 Mo8 O22 Mo7 176.27(14) . . . .
O24 Mo8 O23 Mo6 75.63(17) . . . .
O24 Mo8 O23 Mo7 -166.84(18) . . . 2_777
O25 Mo8 O22 Mo6 -171.80(14) . . . .
O25 Mo8 O22 Mo7 70.46(16) . . . .
O25 Mo8 O23 Mo6 -73.6(4) . . . .
O25 Mo8 O23 Mo7 44.0(5) . . . 2_777
O26 Mo7 O17 Mo5 -179.99(17) . . . .
O26 Mo7 O18 Mo5 -175.4(13) . . . .
O26 Mo7 O18 Mo6 98.5(13) . . . .
O26 Mo7 O18 Mo7 4.7(14) . . . 2_777
O26 Mo7 O18 Mo8 -88.9(13) . . . 2_777
O26 Mo7 O22 Mo6 173.18(15) . . . .
O26 Mo7 O22 Mo8 -73.40(16) . . . .
N1 C1 C2 N2 1.7(7) . . . .
N2 C4 C5 C6 -174.9(6) . . . .
N3 C11 C12 N4 -0.5(7) . . . .
C1 N1 C3 N2 1.3(6) . . . .
C2 N2 C3 N1 -0.3(6) . . . .
C2 N2 C4 C5 39.1(9) . . . .
C3 N1 C1 C2 -1.9(7) . . . .
C3 N2 C2 C1 -0.9(7) . . . .
C3 N2 C4 C5 -141.6(6) . . . .
C4 N2 C2 C1 178.5(6) . . . .
C4 N2 C3 N1 -179.7(5) . . . .
C4 C5 C6 C7 -169.3(6) . . . .
C5 C6 C7 C8 -174.4(6) . . . .
C6 C7 C8 C9 -40.8(8) . . . .
C7 C8 C9 C10 -171.9(5) . . . .
C8 C9 C10 N3 -176.1(5) . . . .
C10 N3 C11 C12 179.5(5) . . . .
C10 N3 C13 N4 -179.1(5) . . . .
C11 N3 C10 C9 -63.0(7) . . . .
C11 N3 C13 N4 0.4(6) . . . .
C12 N4 C13 N3 -0.7(7) . . . .
C13 N3 C10 C9 116.4(6) . . . .
C13 N3 C11 C12 0.1(7) . . . .
C13 N4 C12 C11 0.7(7) . . . .
C14 N4 C12 C11 -177.8(6) . . . .
C14 N4 C13 N3 177.8(5) . . . .
C15 N1 C1 C2 178.6(6) . . . .
C15 N1 C3 N2 -179.1(5) . . . .
C16 C17 N5 C18 1.8(9) . . . .
C16 C17 N5 C19 -157.2(12) . . . .
C16 C17 N5 C19A 178.4(10) . . . .
C17 C16 N6 C18 2.0(9) . . . .
C17 C16 N6 C23 178.1(7) . . . .
C19 C20 C21 C22 -174.9(18) . . . .
C19 C20 C21 C22 -178(3) . . . 2_767
C20 C19 N5 C17 -150.0(11) . . . .
C20 C19 N5 C18 55.5(18) . . . .
C20 C19 N5 C19A -44(2) . . . .
C20 C21 C22 C21 -177(2) . . . 2_767
C20 C21 C22 C21A -12(4) . . . .
C20 C21 C22 C21A 179.2(14) . . . 2_767
C20 C21 C22 C22 -177(2) . . . 2_767
C19A C20A C21A C22 -169.4(12) . . . 2_767
C19A C20A C21A C22 158(5) . . . .
C20A C19A N5 C17 139.0(10) . . . .
C20A C19A N5 C18 -45.2(16) . . . .
C20A C19A N5 C19 51(3) . . . .
C20A C21A C22 C21 47(9) . . . 2_767
C20A C21A C22 C21 25(5) . . . .
C20A C21A C22 C21A 38(7) . . . 2_767
C20A C21A C22 C22 38(7) . . . 2_767
N6 C16 C17 N5 -2.3(9) . . . .
N6 C18 N5 C17 -0.5(8) . . . .
N6 C18 N5 C19 157.8(10) . . . .
N6 C18 N5 C19A -177.1(9) . . . .
N5 C18 N6 C16 -0.9(8) . . . .
N5 C18 N6 C23 -177.1(6) . . . .
N5 C19 C20 C21 -108.7(15) . . . .
N5 C19A C20A C21A 100.4(13) . . . .
C22 C21 C22 C21 0.005(3) 2_767 . . 2_767
C22 C21 C22 C21A 165(5) 2_767 . . .
C22 C21 C22 C21A -3.4(13) 2_767 . . 2_767
C22 C21A C22 C21 9(3) 2_767 . . 2_767
C22 C21A C22 C21 -13(5) 2_767 . . .
C22 C21A C22 C21A 0.002(4) 2_767 . . 2_767
