#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509417
loop_
_publ_author_name
'Dong, Bao-xia'
'Xu, Qiang'
_publ_section_title
;
 Structural Investigation of Flexible
 1,4-Bis(1,2,4-triazol-1-ylmethyl)benzene Ligand in Keggin-Based
 Polyoxometalate Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2776
_journal_paper_doi               10.1021/cg9000076
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H52 Mn2 Mo12 N18 O48 Si'
_chemical_formula_weight         2794.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.70(3)
_cell_angle_beta                 90.80(3)
_cell_angle_gamma                108.80(3)
_cell_formula_units_Z            1
_cell_length_a                   10.260(2)
_cell_length_b                   13.550(3)
_cell_length_c                   14.860(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.10
_cell_volume                     1871.1(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12931
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.561
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.1027
_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)+(0.0000P)²+137.3489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                5335
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000076sup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.5244(2) 0.62189(15) 0.24447(12) 0.0292(5) Uani 1 1 d .
Mo2 Mo 0.3850(2) 0.72159(15) 0.08307(13) 0.0304(5) Uani 1 1 d .
Mo3 Mo 0.4113(2) 0.62540(17) -0.16019(14) 0.0328(5) Uani 1 1 d .
Mo4 Mo 0.7150(2) 0.76319(15) 0.00351(13) 0.0340(5) Uani 1 1 d .
Mo5 Mo 0.1955(2) 0.46623(16) 0.11466(13) 0.0317(5) Uani 1 1 d .
Mo6 Mo 0.1734(2) 0.38413(16) -0.13303(15) 0.0357(5) Uani 1 1 d .
Mn1 Mn 0.3511(3) 0.9917(3) 0.2392(2) 0.0299(7) Uani 1 1 d .
N1 N 0.372(2) 1.1574(15) 0.3278(15) 0.042(5) Uani 1 1 d .
N2 N 0.359(2) 1.3200(15) 0.3758(13) 0.041(5) Uani 1 1 d .
N3 N 0.465(2) 1.3253(18) 0.4358(14) 0.052(6) Uani 1 1 d .
N4 N 0.2378(19) 0.7644(15) 0.4064(14) 0.036(5) Uani 1 1 d .
N5 N 0.293(2) 0.8609(16) 0.4814(13) 0.046(5) Uani 1 1 d .
N6 N 0.2925(19) 0.9002(15) 0.3448(13) 0.034(4) Uani 1 1 d .
N7 N 0.573(2) 1.0178(16) 0.2797(14) 0.041(5) Uani 1 1 d .
N8 N 0.801(2) 1.0719(19) 0.2690(16) 0.051(6) Uani 1 1 d .
N9 N 0.7639(18) 0.9831(14) 0.2976(13) 0.031(4) Uani 1 1 d .
O1W O 0.420(2) 1.0599(16) 0.1248(14) 0.062(5) Uani 1 1 d .
O1 O 0.583(3) 0.526(2) 0.1035(18) 0.031(7) Uani 0.50 1 d P
O2W O 0.1377(19) 0.9428(16) 0.1709(13) 0.061(5) Uani 1 1 d .
O2 O 0.424(3) 0.557(2) 0.0807(19) 0.024(6) Uani 0.50 1 d P
O3 O 0.503(3) 0.3837(19) 0.0142(18) 0.022(6) Uani 0.50 1 d P
O3W O 0.653(4) 1.050(3) 0.051(2) 0.056(10) Uani 0.50 1 d P
O4 O 0.670(3) 0.580(2) 0.005(2) 0.029(7) Uani 0.50 1 d P
O4W O 0.117(3) 0.812(3) -0.021(3) 0.046(9) Uani 0.50 1 d P
O5 O 0.799(3) 0.6719(17) -0.0904(12) 0.092(9) Uani 1 1 d .
O5W O 0.037(2) 1.107(2) 0.1676(17) 0.084(7) Uani 1 1 d .
O6 O 0.581(2) 0.796(2) 0.0709(12) 0.087(8) Uani 1 1 d .
O7 O 0.236(2) 0.5147(14) -0.1589(19) 0.083(8) Uani 1 1 d .
O8 O 0.238(2) 0.6138(14) 0.0974(14) 0.068(6) Uani 1 1 d .
O9 O 0.120(3) 0.4273(18) -0.0182(12) 0.100(10) Uani 1 1 d .
O10 O 0.817(2) 0.8850(14) -0.0049(14) 0.060(5) Uani 1 1 d .
O11 O 0.587(2) 0.730(2) -0.1108(11) 0.095(9) Uani 1 1 d .
O12 O 0.529(2) 0.6738(14) 0.3596(10) 0.057(5) Uani 1 1 d .
O13 O 0.3424(17) 0.8320(12) 0.1326(11) 0.042(4) Uani 1 1 d .
O14 O 0.478(2) 0.7175(16) 0.1990(17) 0.087(9) Uani 1 1 d .
O15 O 0.358(2) 0.6849(15) -0.2308(12) 0.054(5) Uani 1 1 d .
O16 O 0.708(2) 0.6637(14) 0.227(2) 0.102(10) Uani 1 1 d .
O17 O 0.812(3) 0.7446(18) 0.0953(13) 0.099(10) Uani 1 1 d .
O18 O 0.323(2) 0.5290(15) 0.2154(15) 0.072(7) Uani 1 1 d .
O19 O 0.538(2) 0.4771(14) 0.2432(19) 0.081(8) Uani 1 1 d .
O20 O 0.0230(18) 0.3155(13) -0.2011(12) 0.049(4) Uani 1 1 d .
O21 O 0.0507(17) 0.4542(16) 0.1646(13) 0.054(5) Uani 1 1 d .
O22 O 0.345(2) 0.704(2) -0.0406(13) 0.085(8) Uani 1 1 d .
Si1 Si 0.5000 0.5000 0.0000 0.0293(18) Uani 1 2 d S
C1 C 0.466(3) 1.2202(19) 0.4000(15) 0.046(7) Uani 1 1 d .
H1A H 0.5289 1.1952 0.4247 0.056 Uiso 1 1 calc R
C2 C 0.309(3) 1.2216(19) 0.3133(19) 0.049(7) Uani 1 1 d .
H2A H 0.2377 1.2016 0.2653 0.058 Uiso 1 1 calc R
C3 C 0.313(3) 1.415(2) 0.390(2) 0.051(7) Uani 1 1 d .
H3A H 0.2944 1.4247 0.3292 0.061 Uiso 1 1 calc R
H3B H 0.3863 1.4797 0.4267 0.061 Uiso 1 1 calc R
C4 C 0.181(3) 1.3979(18) 0.4407(16) 0.038(6) Uani 1 1 d .
C5 C 0.189(3) 1.408(2) 0.5321(19) 0.054(7) Uani 1 1 d .
H5A H 0.2754 1.4240 0.5643 0.065 Uiso 1 1 calc R
C6 C 0.070(3) 1.394(2) 0.5832(19) 0.048(6) Uani 1 1 d .
H6A H 0.0780 1.4041 0.6477 0.058 Uiso 1 1 calc R
C7 C -0.058(2) 1.3643(17) 0.5309(15) 0.033(5) Uani 1 1 d .
C8 C -0.068(2) 1.3465(18) 0.4332(17) 0.037(5) Uani 1 1 d .
H8A H -0.1528 1.3226 0.3971 0.044 Uiso 1 1 calc R
C9 C 0.058(3) 1.367(2) 0.3927(16) 0.056(8) Uani 1 1 d .
H9A H 0.0545 1.3580 0.3283 0.067 Uiso 1 1 calc R
C10 C 0.191(3) 0.6561(18) 0.4205(18) 0.046(7) Uani 1 1 d .
H10A H 0.2631 0.6491 0.4585 0.056 Uiso 1 1 calc R
H10B H 0.1742 0.6013 0.3601 0.056 Uiso 1 1 calc R
C11 C 0.237(2) 0.7915(18) 0.3271(16) 0.034(5) Uiso 1 1 d .
H11A H 0.2025 0.7425 0.2678 0.041 Uiso 1 1 calc R
C12 C 0.322(3) 0.9336(18) 0.4396(18) 0.047(7) Uani 1 1 d .
H12A H 0.3607 1.0071 0.4725 0.057 Uiso 1 1 calc R
C13 C 0.628(3) 0.9516(18) 0.3040(15) 0.036(5) Uani 1 1 d .
H13A H 0.5788 0.8913 0.3229 0.043 Uiso 1 1 calc R
C14 C 0.685(3) 1.093(2) 0.2622(19) 0.050(7) Uani 1 1 d .
H14A H 0.6804 1.1539 0.2466 0.060 Uiso 1 1 calc R
C15 C 0.859(3) 0.927(2) 0.3072(18) 0.048(6) Uani 1 1 d .
H15A H 0.9259 0.9373 0.2622 0.057 Uiso 1 1 calc R
H15B H 0.8080 0.8496 0.2928 0.057 Uiso 1 1 calc R
C16 C 0.937(2) 0.9690(17) 0.4082(16) 0.035(5) Uani 1 1 d .
C17 C 0.920(2) 0.895(2) 0.458(2) 0.051(7) Uani 1 1 d .
H17A H 0.8629 0.8236 0.4307 0.062 Uiso 1 1 calc R
C18 C 1.014(3) 1.076(2) 0.451(2) 0.063(9) Uani 1 1 d .
H18A H 1.0230 1.1289 0.4204 0.075 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 Mo1 O14 102.4(11) . .
O12 Mo1 O16 102.3(12) . .
O14 Mo1 O16 98.5(10) . .
O12 Mo1 O19 98.6(10) . .
O14 Mo1 O19 156.5(11) . .
O16 Mo1 O19 87.1(8) . .
O12 Mo1 O18 99.0(10) . .
O14 Mo1 O18 86.5(8) . .
O16 Mo1 O18 156.5(11) . .
O19 Mo1 O18 79.9(8) . .
O12 Mo1 O1 157.7(10) . .
O14 Mo1 O1 97.2(11) . .
O16 Mo1 O1 63.8(11) . .
O19 Mo1 O1 64.8(10) . .
O18 Mo1 O1 92.9(10) . .
O12 Mo1 O2 155.8(10) . .
O14 Mo1 O2 63.5(10) . .
O16 Mo1 O2 99.4(12) . .
O19 Mo1 O2 93.2(10) . .
O18 Mo1 O2 62.2(9) . .
O1 Mo1 O2 45.7(9) . .
O13 Mo2 O8 102.1(10) . .
O13 Mo2 O22 101.1(10) . .
O8 Mo2 O22 98.5(9) . .
O13 Mo2 O6 98.4(10) . .
O8 Mo2 O6 156.6(11) . .
O22 Mo2 O6 88.5(8) . .
O13 Mo2 O14 96.6(9) . .
O8 Mo2 O14 87.5(8) . .
O22 Mo2 O14 159.6(11) . .
O6 Mo2 O14 78.9(9) . .
O13 Mo2 O3 157.5(8) . 2_665
O8 Mo2 O3 98.7(10) . 2_665
O22 Mo2 O3 67.1(10) . 2_665
O6 Mo2 O3 63.5(10) . 2_665
O14 Mo2 O3 92.8(11) . 2_665
O13 Mo2 O2 154.2(9) . .
O8 Mo2 O2 63.9(9) . .
O22 Mo2 O2 102.5(11) . .
O6 Mo2 O2 92.8(10) . .
O14 Mo2 O2 62.7(10) . .
O3 Mo2 O2 46.5(8) 2_665 .
O15 Mo3 O19 101.9(10) . 2_665
O15 Mo3 O11 100.4(11) . .
O19 Mo3 O11 99.8(9) 2_665 .
O15 Mo3 O7 98.8(10) . .
O19 Mo3 O7 89.4(8) 2_665 .
O11 Mo3 O7 156.5(11) . .
O15 Mo3 O22 95.9(9) . .
O19 Mo3 O22 160.4(10) 2_665 .
O11 Mo3 O22 85.0(8) . .
O7 Mo3 O22 79.6(9) . .
O15 Mo3 O3 154.8(9) . 2_665
O19 Mo3 O3 101.5(10) 2_665 2_665
O11 Mo3 O3 66.2(9) . 2_665
O7 Mo3 O3 90.9(10) . 2_665
O22 Mo3 O3 62.9(9) . 2_665
O15 Mo3 O1 156.0(10) . 2_665
O19 Mo3 O1 65.4(9) 2_665 2_665
O11 Mo3 O1 101.8(11) . 2_665
O7 Mo3 O1 62.4(10) . 2_665
O22 Mo3 O1 95.1(10) . 2_665
O3 Mo3 O1 47.2(9) 2_665 2_665
O10 Mo4 O17 101.9(12) . .
O10 Mo4 O6 103.2(11) . .
O17 Mo4 O6 98.1(10) . .
O10 Mo4 O11 95.0(11) . .
O17 Mo4 O11 160.7(11) . .
O6 Mo4 O11 86.8(8) . .
O10 Mo4 O5 97.0(10) . .
O17 Mo4 O5 88.5(8) . .
O6 Mo4 O5 157.0(11) . .
O11 Mo4 O5 80.4(9) . .
O10 Mo4 O4 153.8(9) . .
O17 Mo4 O4 63.9(11) . .
O6 Mo4 O4 100.8(11) . .
O11 Mo4 O4 96.9(12) . .
O5 Mo4 O4 62.3(9) . .
O10 Mo4 O3 154.5(10) . 2_665
O17 Mo4 O3 101.5(12) . 2_665
O6 Mo4 O3 63.4(10) . 2_665
O11 Mo4 O3 63.9(10) . 2_665
O5 Mo4 O3 93.7(10) . 2_665
O4 Mo4 O3 49.9(9) . 2_665
O21 Mo5 O18 101.4(10) . .
O21 Mo5 O5 101.3(12) . 2_665
O18 Mo5 O5 97.6(9) . 2_665
O21 Mo5 O9 99.3(11) . .
O18 Mo5 O9 157.1(12) . .
O5 Mo5 O9 87.8(8) 2_665 .
O21 Mo5 O8 100.7(10) . .
O18 Mo5 O8 87.2(7) . .
O5 Mo5 O8 156.0(11) 2_665 .
O9 Mo5 O8 79.4(8) . .
O21 Mo5 O4 154.9(10) . 2_665
O18 Mo5 O4 101.5(11) . 2_665
O5 Mo5 O4 65.3(10) 2_665 2_665
O9 Mo5 O4 60.6(11) . 2_665
O8 Mo5 O4 90.7(9) . 2_665
O21 Mo5 O2 157.0(10) . .
O18 Mo5 O2 65.7(10) . .
O5 Mo5 O2 99.3(11) 2_665 .
O9 Mo5 O2 91.5(11) . .
O8 Mo5 O2 61.3(9) . .
O4 Mo5 O2 46.6(9) 2_665 .
O20 Mo6 O9 103.0(11) . .
O20 Mo6 O7 104.8(10) . .
O9 Mo6 O7 99.6(10) . .
O20 Mo6 O16 96.3(10) . 2_665
O9 Mo6 O16 157.5(12) . 2_665
O7 Mo6 O16 86.4(8) . 2_665
O20 Mo6 O17 95.4(10) . 2_665
O9 Mo6 O17 86.3(8) . 2_665
O7 Mo6 O17 156.9(11) . 2_665
O16 Mo6 O17 80.3(9) 2_665 2_665
O20 Mo6 O4 153.5(9) . 2_665
O9 Mo6 O4 63.2(10) . 2_665
O7 Mo6 O4 99.9(11) . 2_665
O16 Mo6 O4 94.5(11) 2_665 2_665
O17 Mo6 O4 62.7(9) 2_665 2_665
O20 Mo6 O1 154.7(9) . 2_665
O9 Mo6 O1 101.6(12) . 2_665
O7 Mo6 O1 64.9(10) . 2_665
O16 Mo6 O1 61.2(10) 2_665 2_665
O17 Mo6 O1 92.0(11) 2_665 2_665
O4 Mo6 O1 48.3(9) 2_665 2_665
O1W Mn1 O2W 86.6(8) . .
O1W Mn1 N1 88.7(7) . .
O2W Mn1 N1 98.9(7) . .
O1W Mn1 N6 170.8(7) . .
O2W Mn1 N6 95.6(7) . .
N1 Mn1 N6 99.7(7) . .
O1W Mn1 N7 87.6(7) . .
O2W Mn1 N7 167.8(7) . .
N1 Mn1 N7 91.6(8) . .
N6 Mn1 N7 88.6(7) . .
O1W Mn1 O13 83.5(7) . .
O2W Mn1 O13 81.3(6) . .
N1 Mn1 O13 172.2(7) . .
N6 Mn1 O13 88.0(7) . .
N7 Mn1 O13 87.4(7) . .
C2 N1 C1 104(2) . .
C2 N1 Mn1 128.2(19) . .
C1 N1 Mn1 127.6(16) . .
C2 N2 N3 111(2) . .
C2 N2 C3 130(2) . .
N3 N2 C3 119(2) . .
N2 N3 C1 99.0(19) . .
C11 N4 N5 108.2(18) . .
C11 N4 C10 129(2) . .
N5 N4 C10 122.7(19) . .
C12 N5 N4 102.4(18) . .
C11 N6 C12 102.0(18) . .
C11 N6 Mn1 126.7(15) . .
C12 N6 Mn1 130.6(15) . .
C13 N7 C14 102(2) . .
C13 N7 Mn1 129.4(16) . .
C14 N7 Mn1 126.5(15) . .
C14 N8 N9 103.7(19) . .
N8 N9 C13 109.2(18) . .
N8 N9 C15 122(2) . .
C13 N9 C15 128(2) . .
Si1 O1 Mo1 123.5(15) . .
Si1 O1 Mo6 120.9(14) . 2_665
Mo1 O1 Mo6 97.4(10) . 2_665
Si1 O1 Mo3 119.2(15) . 2_665
Mo1 O1 Mo3 95.0(9) . 2_665
Mo6 O1 Mo3 94.1(10) 2_665 2_665
Si1 O2 Mo2 121.7(13) . .
Si1 O2 Mo5 123.3(14) . .
Mo2 O2 Mo5 95.6(9) . .
Si1 O2 Mo1 120.3(13) . .
Mo2 O2 Mo1 94.4(9) . .
Mo5 O2 Mo1 94.3(9) . .
Si1 O3 Mo2 121.9(12) . 2_665
Si1 O3 Mo3 121.5(14) . 2_665
Mo2 O3 Mo3 97.5(9) 2_665 2_665
Si1 O3 Mo4 118.4(14) . 2_665
Mo2 O3 Mo4 95.7(9) 2_665 2_665
Mo3 O3 Mo4 95.9(8) 2_665 2_665
Si1 O4 Mo6 120.5(14) . 2_665
Si1 O4 Mo5 120.6(14) . 2_665
Mo6 O4 Mo5 98.5(10) 2_665 2_665
Si1 O4 Mo4 117.5(13) . .
Mo6 O4 Mo4 97.7(11) 2_665 .
Mo5 O4 Mo4 97.1(9) 2_665 .
Mo5 O5 Mo4 135.1(14) 2_665 .
Mo4 O6 Mo2 137.2(14) . .
Mo6 O7 Mo3 138.4(13) . .
Mo2 O8 Mo5 138.7(12) . .
Mo6 O9 Mo5 137.6(16) . .
Mo3 O11 Mo4 134.0(14) . .
Mo2 O13 Mn1 158.6(9) . .
Mo1 O14 Mo2 139.2(14) . .
Mo1 O16 Mo6 137.4(15) . 2_665
Mo4 O17 Mo6 135.7(14) . 2_665
Mo5 O18 Mo1 137.6(12) . .
Mo3 O19 Mo1 134.6(13) 2_665 .
Mo2 O22 Mo3 132.4(14) . .
O2 Si1 O2 180.0(19) 2_665 .
O2 Si1 O1 109.9(13) 2_665 .
O2 Si1 O1 70.1(13) . .
O2 Si1 O1 70.1(13) 2_665 2_665
O2 Si1 O1 109.9(13) . 2_665
O1 Si1 O1 180.000(3) . 2_665
O2 Si1 O3 69.7(12) 2_665 .
O2 Si1 O3 110.3(12) . .
O1 Si1 O3 71.5(14) . .
O1 Si1 O3 108.5(14) 2_665 .
O2 Si1 O3 110.3(12) 2_665 2_665
O2 Si1 O3 69.7(12) . 2_665
O1 Si1 O3 108.5(14) . 2_665
O1 Si1 O3 71.5(14) 2_665 2_665
O3 Si1 O3 180.0(17) . 2_665
O2 Si1 O4 68.6(13) 2_665 .
O2 Si1 O4 111.4(13) . .
O1 Si1 O4 69.6(14) . .
O1 Si1 O4 110.4(14) 2_665 .
O3 Si1 O4 106.3(13) . .
O3 Si1 O4 73.7(13) 2_665 .
O2 Si1 O4 111.4(13) 2_665 2_665
O2 Si1 O4 68.6(13) . 2_665
O1 Si1 O4 110.4(14) . 2_665
O1 Si1 O4 69.6(14) 2_665 2_665
O3 Si1 O4 73.7(13) . 2_665
O3 Si1 O4 106.3(13) 2_665 2_665
O4 Si1 O4 180(3) . 2_665
N1 C1 N3 115(2) . .
N1 C1 H1A 122.3 . .
N3 C1 H1A 122.3 . .
N1 C2 N2 111(3) . .
N1 C2 H2A 124.3 . .
N2 C2 H2A 124.3 . .
N2 C3 C4 110.1(19) . .
N2 C3 H3A 109.6 . .
C4 C3 H3A 109.6 . .
N2 C3 H3B 109.6 . .
C4 C3 H3B 109.6 . .
H3A C3 H3B 108.2 . .
C9 C4 C5 119(2) . .
C9 C4 C3 120(2) . .
C5 C4 C3 120(3) . .
C4 C5 C6 123(3) . .
C4 C5 H5A 118.6 . .
C6 C5 H5A 118.6 . .
C7 C6 C5 117(2) . .
C7 C6 H6A 121.7 . .
C5 C6 H6A 121.7 . .
C6 C7 C8 121(2) . .
C6 C7 C10 120(2) . 2_576
C8 C7 C10 119(2) . 2_576
C7 C8 C9 116(2) . .
C7 C8 H8A 121.8 . .
C9 C8 H8A 121.8 . .
C4 C9 C8 124(2) . .
C4 C9 H9A 118.0 . .
C8 C9 H9A 118.0 . .
N4 C10 C7 112.0(18) . 2_576
N4 C10 H10A 109.2 . .
C7 C10 H10A 109.2 2_576 .
N4 C10 H10B 109.2 . .
C7 C10 H10B 109.2 2_576 .
H10A C10 H10B 107.9 . .
N4 C11 N6 110(2) . .
N4 C11 H11A 124.9 . .
N6 C11 H11A 124.9 . .
N5 C12 N6 117(2) . .
N5 C12 H12A 121.4 . .
N6 C12 H12A 121.4 . .
N7 C13 N9 111(2) . .
N7 C13 H13A 124.6 . .
N9 C13 H13A 124.6 . .
N8 C14 N7 114(2) . .
N8 C14 H14A 123.1 . .
N7 C14 H14A 123.1 . .
N9 C15 C16 112.1(19) . .
N9 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N9 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C17 C16 C18 119(2) . .
C17 C16 C15 118(2) . .
C18 C16 C15 124(2) . .
C16 C17 C18 122(2) . 2_776
C16 C17 H17A 118.9 . .
C18 C17 H17A 118.9 2_776 .
C16 C18 C17 119(2) . 2_776
C16 C18 H18A 120.5 . .
C17 C18 H18A 120.5 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O12 1.658(15) .
Mo1 O14 1.797(17) .
Mo1 O16 1.82(2) .
Mo1 O19 2.005(17) .
Mo1 O18 2.011(19) .
Mo1 O1 2.35(3) .
Mo1 O2 2.44(3) .
Mo2 O13 1.675(13) .
Mo2 O8 1.791(19) .
Mo2 O22 1.812(19) .
Mo2 O6 1.97(2) .
Mo2 O14 1.979(18) .
Mo2 O3 2.33(2) 2_665
Mo2 O2 2.38(3) .
Mo3 O15 1.667(14) .
Mo3 O19 1.81(2) 2_665
Mo3 O11 1.88(2) .
Mo3 O7 1.943(17) .
Mo3 O22 2.06(2) .
Mo3 O3 2.38(3) 2_665
Mo3 O1 2.43(3) 2_665
Mo4 O10 1.684(16) .
Mo4 O17 1.80(2) .
Mo4 O6 1.81(2) .
Mo4 O11 1.988(19) .
Mo4 O5 2.00(2) .
Mo4 O4 2.38(3) .
Mo4 O3 2.42(3) 2_665
Mo5 O21 1.651(16) .
Mo5 O18 1.793(18) .
Mo5 O5 1.829(17) 2_665
Mo5 O9 1.978(18) .
Mo5 O8 1.993(16) .
Mo5 O4 2.34(3) 2_665
Mo5 O2 2.40(3) .
Mo6 O20 1.671(17) .
Mo6 O9 1.80(2) .
Mo6 O7 1.825(18) .
Mo6 O16 1.98(2) 2_665
Mo6 O17 2.018(19) 2_665
Mo6 O4 2.31(3) 2_665
Mo6 O1 2.38(3) 2_665
Mn1 O1W 2.169(18) .
Mn1 O2W 2.214(18) .
Mn1 N1 2.214(19) .
Mn1 N6 2.228(17) .
Mn1 N7 2.24(2) .
Mn1 O13 2.285(14) .
N1 C2 1.30(3) .
N1 C1 1.33(3) .
N2 C2 1.33(3) .
N2 N3 1.37(3) .
N2 C3 1.47(3) .
N3 C1 1.38(3) .
N4 C11 1.33(3) .
N4 N5 1.41(3) .
N4 C10 1.46(3) .
N5 C12 1.26(3) .
N6 C11 1.34(3) .
N6 C12 1.35(3) .
N7 C13 1.32(3) .
N7 C14 1.35(3) .
N8 C14 1.32(3) .
N8 N9 1.33(3) .
N9 C13 1.33(3) .
N9 C15 1.44(3) .
O1 Si1 1.64(3) .
O1 Mo6 2.38(3) 2_665
O1 Mo3 2.43(3) 2_665
O2 Si1 1.60(3) .
O3 Si1 1.66(2) .
O3 Mo2 2.33(2) 2_665
O3 Mo3 2.38(3) 2_665
O3 Mo4 2.42(3) 2_665
O4 Si1 1.72(3) .
O4 Mo6 2.31(3) 2_665
O4 Mo5 2.34(3) 2_665
O5 Mo5 1.829(17) 2_665
O16 Mo6 1.98(2) 2_665
O17 Mo6 2.018(19) 2_665
O19 Mo3 1.81(2) 2_665
Si1 O2 1.60(3) 2_665
Si1 O1 1.64(3) 2_665
Si1 O3 1.66(2) 2_665
Si1 O4 1.72(3) 2_665
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.54(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C9 1.32(4) .
C4 C5 1.33(3) .
C5 C6 1.43(4) .
C5 H5A 0.9300 .
C6 C7 1.40(3) .
C6 H6A 0.9300 .
C7 C8 1.40(3) .
C7 C10 1.53(3) 2_576
C8 C9 1.41(4) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C7 1.53(3) 2_576
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.56(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.37(3) .
C16 C18 1.38(3) .
C17 C18 1.39(4) 2_776
C17 H17A 0.9300 .
C18 C17 1.39(4) 2_776
C18 H18A 0.9300 .
