# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LBN
_database_code_depnum_ccdc_archive 'CCDC 2040179'
loop_
_audit_author_name
_audit_author_address
'Haijun Haijun Pang'
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_LBN                 
;
PROBLEM: IShort Inter D-H..H-D       Hw2A     ..H11B
RESPONSE: There is strong H bond between N11 and OW2 atoms, which results in 
the short distance between  Hw2A  and H11B.
;
_vrf_PLAT342_LBN                 
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: The orgnic ligand molecule was collected at room 
temperature, it is unsurprising that low bond precision on C-C is present due to 
thermal motion.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 Mn2 N30 O44 Si W12'
_chemical_formula_weight         3939.01

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.256(5)
_cell_length_b                   20.132(5)
_cell_length_c                   17.579(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.037(5)
_cell_angle_gamma                90
_cell_volume                     7531(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      28.100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.474
_exptl_crystal_F_000             7072.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.696
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_T_max  0.154
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25384
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         27.242
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8440
_reflns_number_gt                5109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+318.2809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8391
_refine_ls_number_parameters     554
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.0000 0.3101(3) 0.2500 0.0173(10) Uani 1 2 d S T P . .
W1 W 0.03746(3) 0.39859(4) 0.09578(4) 0.03306(18) Uani 1 1 d . U . . .
W2 W 0.0000 0.13426(5) 0.2500 0.0300(2) Uani 1 2 d S T P . .
W3 W 0.10550(3) 0.30994(4) 0.44420(4) 0.03184(17) Uani 1 1 d . U . . .
W4 W 0.14326(3) 0.39769(4) 0.28986(4) 0.03253(18) Uani 1 1 d . . . . .
W5 W 0.03807(3) 0.22269(4) 0.09654(4) 0.03474(19) Uani 1 1 d . . . . .
W6 W 0.0000 0.48599(5) 0.2500 0.0368(3) Uani 1 2 d S T P . .
W7 W 0.14319(3) 0.22205(4) 0.29050(4) 0.03242(18) Uani 1 1 d . . . . .
Mn1 Mn 0.21557(14) -0.02389(17) 0.36066(19) 0.0524(8) Uani 1 1 d . . . . .
O1 O 0.0551(6) 0.4394(7) 0.0217(8) 0.056(4) Uani 1 1 d . . . . .
O2 O 0.0000 0.5702(9) 0.2500 0.055(5) Uani 1 2 d S T P . .
OW1 O 0.4826(8) 0.1774(10) 0.3761(11) 0.109(7) Uani 1 1 d . . . . .
HW1A H 0.4730 0.2183 0.3725 0.130 Uiso 1 1 d R U . . .
HW1B H 0.5224 0.1746 0.3863 0.130 Uiso 1 1 d R U . . .
O3 O 0.0541(6) 0.1828(7) 0.0215(7) 0.051(3) Uani 1 1 d . . . . .
O4 O 0.2113(6) 0.4380(7) 0.3101(8) 0.061(4) Uani 1 1 d . . . . .
O5 O 0.1551(6) 0.3095(6) 0.5361(7) 0.049(3) Uani 1 1 d . . . . .
OW2 O -0.0667(7) -0.1856(9) 0.3588(9) 0.083(5) Uani 1 1 d . . . . .
HW2A H -0.0367 -0.1592 0.3612 0.100 Uiso 1 1 d R U . . .
HW2B H -0.0872 -0.1711 0.3892 0.100 Uiso 1 1 d R U . . .
O6 O 0.2114(5) 0.1827(7) 0.3109(8) 0.052(3) Uani 1 1 d . . . . .
O7 O 0.0326(9) 0.2438(9) 0.2292(12) 0.021(4) Uani 0.5 1 d . . P . .
O8 O -0.0050(8) 0.3100(9) 0.1558(10) 0.018(4) Uani 0.5 1 d . . P . .
O9 O 0.0598(6) 0.3104(7) 0.0759(9) 0.066(3) Uani 1 1 d . U . . .
O10 O 0.0082(6) 0.4672(7) 0.1488(8) 0.064(3) Uani 1 1 d . U . . .
O11 O 0.0000 0.0502(8) 0.2500 0.053(5) Uani 1 2 d S T P . .
O12 O 0.1411(8) 0.3753(7) 0.3940(9) 0.070(4) Uani 1 1 d . U . . .
O13 O 0.0868(6) 0.1517(9) 0.2931(8) 0.075(5) Uani 1 1 d . . . . .
O14 O 0.1155(6) 0.4026(8) 0.1777(8) 0.073(5) Uani 1 1 d . . . . .
O15 O 0.1703(8) 0.3097(7) 0.2794(8) 0.072(4) Uani 1 1 d . U . . .
O16 O -0.0477(6) 0.3765(6) 0.0444(12) 0.084(6) Uani 1 1 d . . . . .
O17 O -0.0474(6) 0.2452(7) 0.0455(11) 0.075(4) Uani 1 1 d . U . . .
O18 O 0.0865(7) 0.4669(8) 0.2928(8) 0.079(5) Uani 1 1 d . . . . .
O19 O 0.1419(8) 0.2456(7) 0.3951(9) 0.073(4) Uani 1 1 d . U . . .
O20 O 0.0322(8) 0.3754(10) 0.2296(12) 0.023(5) Uani 0.5 1 d . . P . .
O21 O 0.0079(6) 0.1527(8) 0.1492(8) 0.075(5) Uani 1 1 d . . . . .
O22 O 0.0738(9) 0.3100(10) 0.3008(11) 0.024(4) Uani 0.5 1 d . . P . .
O23 O 0.1153(6) 0.2182(9) 0.1783(8) 0.078(5) Uani 1 1 d . . . . .
C1 C 0.1265(9) 0.0180(10) 0.1855(13) 0.049(5) Uani 1 1 d . . . . .
H1A H 0.0947 -0.0048 0.1988 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2122(10) 0.0873(10) 0.1419(14) 0.053(5) Uani 1 1 d . . . . .
H3A H 0.2442 0.1099 0.1287 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2148(10) 0.1025(11) 0.4756(12) 0.054(5) Uani 1 1 d . . . . .
H5A H 0.2539 0.1121 0.4692 0.064 Uiso 1 1 calc R U . . .
C7 C 0.1240(8) 0.0417(10) 0.4477(10) 0.041(5) Uani 1 1 d . . . . .
C9 C 0.1903(10) 0.1413(11) 0.5276(11) 0.054(6) Uani 1 1 d . . . . .
H9A H 0.2155 0.1747 0.5569 0.065 Uiso 1 1 calc R U . . .
N2 N 0.3772(8) 0.0948(9) 0.3427(12) 0.065(6) Uani 1 1 d . . . . .
H2B H 0.4146 0.1110 0.3563 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2238(9) 0.0607(9) 0.2181(12) 0.045(5) Uani 1 1 d . . . . .
C14 C 0.2855(8) 0.0685(10) 0.2806(12) 0.045(5) Uani 1 1 d . . . . .
C15 C 0.0927(8) -0.0160(10) 0.4062(11) 0.044(5) Uani 1 1 d . . . . .
C16 C 0.1026(9) 0.0834(9) 0.4960(11) 0.045(5) Uani 1 1 d . . . . .
H16A H 0.0625 0.0763 0.5006 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1147(10) 0.0456(10) 0.1080(12) 0.053(5) Uani 1 1 d . . . . .
H17A H 0.0760 0.0383 0.0705 0.063 Uiso 1 1 calc R U . . .
N11 N 0.0317(8) -0.0964(9) 0.3682(10) 0.056(5) Uani 1 1 d . . . . .
H11B H 0.0001 -0.1228 0.3600 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3540(9) 0.0562(10) 0.3890(12) 0.048(5) Uani 1 1 d . . . . .
H11A H 0.3754 0.0438 0.4408 0.057 Uiso 1 1 calc R U . . .
N3 N 0.3326(9) 0.1052(9) 0.2693(11) 0.065(5) Uani 1 1 d . . . . .
N5 N 0.1810(7) 0.0532(8) 0.4373(9) 0.046(4) Uani 1 1 d . . . . .
N7 N 0.1203(8) -0.0556(9) 0.3635(10) 0.057(5) Uani 1 1 d . . . . .
N9 N 0.1359(7) 0.1327(8) 0.5361(11) 0.056(5) Uani 1 1 d . . . . .
N10 N 0.2964(8) 0.0382(8) 0.3503(10) 0.050(4) Uani 1 1 d . . . . .
N14 N 0.0386(7) -0.0406(8) 0.4135(10) 0.046(4) Uani 1 1 d . U . . .
N12 N 0.1825(7) 0.0243(7) 0.2394(9) 0.041(4) Uani 1 1 d . . . . .
C18 C 0.0792(9) -0.1057(12) 0.3380(12) 0.062(7) Uani 1 1 d . . . . .
H18A H 0.0834 -0.1405 0.3051 0.075 Uiso 1 1 calc R U . . .
N15 N 0.1574(9) 0.0811(9) 0.0885(12) 0.064(5) Uani 1 1 d . . . . .
N13 N 0.2799(8) -0.0773(11) 0.4681(11) 0.099(7) Uani 1 1 d G U . . .
C6 C 0.3166(10) -0.0469(8) 0.5370(13) 0.121(10) Uani 1 1 d G U . . .
H6A H 0.3119 -0.0018 0.5451 0.145 Uiso 1 1 calc R U . . .
C12 C 0.3605(9) -0.0839(14) 0.5938(10) 0.143(9) Uani 1 1 d G U . . .
H12A H 0.3851 -0.0635 0.6399 0.171 Uiso 1 1 calc R U . . .
N8 N 0.3676(9) -0.1513(13) 0.5816(13) 0.158(9) Uiso 1 1 d G U . . .
C2 C 0.3308(12) -0.1817(8) 0.5127(17) 0.170(11) Uiso 1 1 d G U . . .
H2A H 0.3356 -0.2268 0.5046 0.204 Uiso 1 1 calc R U . . .
C4 C 0.2870(10) -0.1448(11) 0.4559(12) 0.144(14) Uani 1 1 d G U . . .
N1 N 0.2300(9) -0.1281(8) 0.3231(13) 0.088(7) Uani 1 1 d G . . . .
C8 C 0.2669(9) -0.1696(11) 0.3877(11) 0.112(11) Uani 1 1 d G U . . .
N6 N 0.2563(9) -0.2386(10) 0.3629(13) 0.121(7) Uani 1 1 d G U . . .
N4 N 0.2128(10) -0.2398(9) 0.2830(13) 0.125(7) Uani 1 1 d G U . . .
H4A H 0.1991 -0.2747 0.2552 0.150 Uiso 1 1 calc R U . . .
C10 C 0.1966(9) -0.1715(10) 0.2584(12) 0.127(8) Uani 1 1 d G U . . .
H10A H 0.1696 -0.1580 0.2098 0.153 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O20 1.59(2) . ?
Si1 O20 1.59(2) 2 ?
Si1 O7 1.612(19) 2 ?
Si1 O7 1.612(19) . ?
Si1 O22 1.623(18) 2 ?
Si1 O22 1.623(18) . ?
Si1 O8 1.627(17) 2 ?
Si1 O8 1.628(17) . ?
W1 O1 1.680(12) . ?
W1 O10 1.885(13) . ?
W1 O9 1.903(14) . ?
W1 O16 1.898(12) . ?
W1 O14 1.906(13) . ?
W1 O8 2.402(18) . ?
W1 O20 2.43(2) . ?
W2 O11 1.693(15) . ?
W2 O21 1.867(14) 2 ?
W2 O21 1.867(14) . ?
W2 O13 1.890(11) . ?
W2 O13 1.890(11) 2 ?
W2 O7 2.382(19) . ?
W2 O7 2.382(19) 2 ?
W3 O5 1.668(11) . ?
W3 O19 1.868(15) . ?
W3 O12 1.884(14) . ?
W3 O17 1.882(14) 2 ?
W3 O16 1.909(13) 2 ?
W3 O8 2.406(17) 2 ?
W3 O22 2.411(18) . ?
W4 O4 1.662(11) . ?
W4 O14 1.888(14) . ?
W4 O18 1.891(13) . ?
W4 O15 1.898(15) . ?
W4 O12 1.899(14) . ?
W4 O22 2.390(19) . ?
W4 O20 2.428(18) . ?
W5 O3 1.669(12) . ?
W5 O9 1.893(13) . ?
W5 O17 1.904(14) . ?
W5 O23 1.891(13) . ?
W5 O21 1.913(14) . ?
W5 O8 2.382(18) . ?
W5 O7 2.409(19) . ?
W6 O2 1.694(18) . ?
W6 O10 1.880(14) . ?
W6 O10 1.880(14) 2 ?
W6 O18 1.890(13) 2 ?
W6 O18 1.890(13) . ?
W6 O20 2.398(19) 2 ?
W6 O20 2.398(19) . ?
W7 O6 1.656(11) . ?
W7 O23 1.888(13) . ?
W7 O15 1.893(15) . ?
W7 O13 1.901(14) . ?
W7 O19 1.907(15) . ?
W7 O22 2.39(2) . ?
W7 O7 2.420(18) . ?
Mn1 N7 2.229(17) . ?
Mn1 N10 2.242(16) . ?
Mn1 N1 2.251(17) . ?
Mn1 N12 2.260(16) . ?
Mn1 N13 2.278(16) . ?
Mn1 N5 2.329(16) . ?
O7 O7 1.80(4) 2 ?
O8 W3 2.406(17) 2 ?
O16 W3 1.909(13) 2 ?
O17 W3 1.882(14) 2 ?
O20 O20 1.78(4) 2 ?
C1 N12 1.33(2) . ?
C1 C17 1.42(3) . ?
C3 N15 1.31(3) . ?
C3 C13 1.39(3) . ?
C5 N5 1.31(2) . ?
C5 C9 1.42(3) . ?
C7 N5 1.35(2) . ?
C7 C16 1.37(2) . ?
C7 C15 1.44(3) . ?
C9 N9 1.27(2) . ?
N2 C11 1.33(3) . ?
N2 N3 1.39(2) . ?
C13 N12 1.31(2) . ?
C13 C14 1.50(2) . ?
C14 N10 1.33(2) . ?
C14 N3 1.34(2) . ?
C15 N14 1.34(2) . ?
C15 N7 1.36(2) . ?
C16 N9 1.31(2) . ?
C17 N15 1.31(3) . ?
N11 C18 1.33(2) . ?
N11 N14 1.36(2) . ?
C11 N10 1.31(2) . ?
N7 C18 1.35(3) . ?
N13 C6 1.3900 . ?
N13 C4 1.3900 . ?
C6 C12 1.3900 . ?
C12 N8 1.3900 . ?
N8 C2 1.3900 . ?
C2 C4 1.3900 . ?
C4 C8 1.25(2) . ?
N1 C10 1.454(13) . ?
N1 C8 1.454(13) . ?
C8 N6 1.454(13) . ?
N6 N4 1.454(13) . ?
N4 C10 1.454(13) . ?

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
_geom_angle_publ_flag
O20 Si1 O20 68.3(13) . 2 ?
O20 Si1 O7 179.9(10) . 2 ?
O20 Si1 O7 111.8(9) 2 2 ?
O20 Si1 O7 111.8(9) . . ?
O20 Si1 O7 179.9(10) 2 . ?
O7 Si1 O7 68.1(13) 2 . ?
O20 Si1 O22 109.2(10) . 2 ?
O20 Si1 O22 71.0(9) 2 2 ?
O7 Si1 O22 71.0(10) 2 2 ?
O7 Si1 O22 108.9(10) . 2 ?
O20 Si1 O22 71.0(9) . . ?
O20 Si1 O22 109.2(10) 2 . ?
O7 Si1 O22 108.9(10) 2 . ?
O7 Si1 O22 71.0(10) . . ?
O22 Si1 O22 179.8(15) 2 . ?
O20 Si1 O8 109.3(10) . 2 ?
O20 Si1 O8 70.9(10) 2 2 ?
O7 Si1 O8 70.7(10) 2 2 ?
O7 Si1 O8 109.1(10) . 2 ?
O22 Si1 O8 108.4(9) 2 2 ?
O22 Si1 O8 71.6(9) . 2 ?
O20 Si1 O8 70.9(10) . . ?
O20 Si1 O8 109.3(10) 2 . ?
O7 Si1 O8 109.1(10) 2 . ?
O7 Si1 O8 70.7(10) . . ?
O22 Si1 O8 71.6(9) 2 . ?
O22 Si1 O8 108.4(9) . . ?
O8 Si1 O8 179.8(14) 2 . ?
O1 W1 O10 102.5(7) . . ?
O1 W1 O9 100.5(7) . . ?
O10 W1 O9 157.0(7) . . ?
O1 W1 O16 100.0(7) . . ?
O10 W1 O16 88.0(6) . . ?
O9 W1 O16 88.4(5) . . ?
O1 W1 O14 101.4(7) . . ?
O10 W1 O14 88.0(5) . . ?
O9 W1 O14 87.1(6) . . ?
O16 W1 O14 158.7(8) . . ?
O1 W1 O8 156.2(7) . . ?
O10 W1 O8 95.2(6) . . ?
O9 W1 O8 62.9(6) . . ?
O16 W1 O8 64.5(7) . . ?
O14 W1 O8 95.0(7) . . ?
O1 W1 O20 158.5(7) . . ?
O10 W1 O20 62.7(6) . . ?
O9 W1 O20 95.0(7) . . ?
O16 W1 O20 95.2(7) . . ?
O14 W1 O20 64.5(6) . . ?
O8 W1 O20 45.3(6) . . ?
O11 W2 O21 101.5(5) . 2 ?
O11 W2 O21 101.5(5) . . ?
O21 W2 O21 157.0(11) 2 . ?
O11 W2 O13 100.7(5) . . ?
O21 W2 O13 87.2(6) 2 . ?
O21 W2 O13 88.5(5) . . ?
O11 W2 O13 100.7(5) . 2 ?
O21 W2 O13 88.5(5) 2 2 ?
O21 W2 O13 87.2(6) . 2 ?
O13 W2 O13 158.5(11) . 2 ?
O11 W2 O7 157.7(4) . . ?
O21 W2 O7 94.5(7) 2 . ?
O21 W2 O7 63.5(7) . . ?
O13 W2 O7 64.4(7) . . ?
O13 W2 O7 95.0(7) 2 . ?
O11 W2 O7 157.7(4) . 2 ?
O21 W2 O7 63.5(7) 2 2 ?
O21 W2 O7 94.5(7) . 2 ?
O13 W2 O7 95.0(7) . 2 ?
O13 W2 O7 64.4(7) 2 2 ?
O7 W2 O7 44.5(9) . 2 ?
O5 W3 O19 101.0(7) . . ?
O5 W3 O12 101.9(7) . . ?
O19 W3 O12 88.2(6) . . ?
O5 W3 O17 100.5(7) . 2 ?
O19 W3 O17 88.2(7) . 2 ?
O12 W3 O17 157.6(7) . 2 ?
O5 W3 O16 100.2(7) . 2 ?
O19 W3 O16 158.8(8) . 2 ?
O12 W3 O16 87.0(6) . 2 ?
O17 W3 O16 88.5(6) 2 2 ?
O5 W3 O8 156.5(6) . 2 ?
O19 W3 O8 95.7(7) . 2 ?
O12 W3 O8 95.0(7) . 2 ?
O17 W3 O8 63.4(6) 2 2 ?
O16 W3 O8 64.2(7) 2 2 ?
O5 W3 O22 157.0(6) . . ?
O19 W3 O22 63.3(7) . . ?
O12 W3 O22 62.9(7) . . ?
O17 W3 O22 95.9(7) 2 . ?
O16 W3 O22 96.3(8) 2 . ?
O8 W3 O22 46.5(6) 2 . ?
O4 W4 O14 101.3(7) . . ?
O4 W4 O18 102.0(7) . . ?
O14 W4 O18 88.5(6) . . ?
O4 W4 O15 100.5(7) . . ?
O14 W4 O15 87.9(6) . . ?
O18 W4 O15 157.5(7) . . ?
O4 W4 O12 100.8(7) . . ?
O14 W4 O12 157.8(7) . . ?
O18 W4 O12 86.8(6) . . ?
O15 W4 O12 88.3(6) . . ?
O4 W4 O22 156.0(7) . . ?
O14 W4 O22 95.8(7) . . ?
O18 W4 O22 95.1(7) . . ?
O15 W4 O22 63.2(7) . . ?
O12 W4 O22 63.2(6) . . ?
O4 W4 O20 158.5(7) . . ?
O14 W4 O20 64.8(7) . . ?
O18 W4 O20 63.0(7) . . ?
O15 W4 O20 95.5(7) . . ?
O12 W4 O20 93.9(7) . . ?
O22 W4 O20 45.5(7) . . ?
O3 W5 O9 99.9(7) . . ?
O3 W5 O17 99.0(7) . . ?
O9 W5 O17 87.9(6) . . ?
O3 W5 O23 102.8(7) . . ?
O9 W5 O23 87.9(6) . . ?
O17 W5 O23 158.2(7) . . ?
O3 W5 O21 102.4(7) . . ?
O9 W5 O21 157.6(7) . . ?
O17 W5 O21 87.6(6) . . ?
O23 W5 O21 88.1(5) . . ?
O3 W5 O8 155.0(6) . . ?
O9 W5 O8 63.5(6) . . ?
O17 W5 O8 63.7(6) . . ?
O23 W5 O8 95.5(7) . . ?
O21 W5 O8 95.1(7) . . ?
O3 W5 O7 158.9(7) . . ?
O9 W5 O7 96.3(7) . . ?
O17 W5 O7 95.0(7) . . ?
O23 W5 O7 64.2(6) . . ?
O21 W5 O7 62.4(7) . . ?
O8 W5 O7 46.0(6) . . ?
O2 W6 O10 101.6(5) . . ?
O2 W6 O10 101.6(5) . 2 ?
O10 W6 O10 156.8(9) . 2 ?
O2 W6 O18 101.7(5) . 2 ?
O10 W6 O18 87.3(6) . 2 ?
O10 W6 O18 88.0(6) 2 2 ?
O2 W6 O18 101.7(5) . . ?
O10 W6 O18 88.0(6) . . ?
O10 W6 O18 87.3(6) 2 . ?
O18 W6 O18 156.5(11) 2 . ?
O2 W6 O20 158.2(5) . 2 ?
O10 W6 O20 94.1(7) . 2 ?
O10 W6 O20 63.6(6) 2 2 ?
O18 W6 O20 63.6(6) 2 2 ?
O18 W6 O20 93.8(7) . 2 ?
O2 W6 O20 158.2(5) . . ?
O10 W6 O20 63.6(6) . . ?
O10 W6 O20 94.1(7) 2 . ?
O18 W6 O20 93.8(7) 2 . ?
O18 W6 O20 63.6(6) . . ?
O20 W6 O20 43.6(9) 2 . ?
O6 W7 O23 102.0(7) . . ?
O6 W7 O15 99.7(7) . . ?
O23 W7 O15 87.0(6) . . ?
O6 W7 O13 102.0(7) . . ?
O23 W7 O13 88.7(6) . . ?
O15 W7 O13 158.3(7) . . ?
O6 W7 O19 100.4(7) . . ?
O23 W7 O19 157.5(7) . . ?
O15 W7 O19 87.9(6) . . ?
O13 W7 O19 88.1(6) . . ?
O6 W7 O22 155.4(6) . . ?
O23 W7 O22 95.0(7) . . ?
O15 W7 O22 63.3(6) . . ?
O13 W7 O22 96.0(7) . . ?
O19 W7 O22 63.3(6) . . ?
O6 W7 O7 158.6(7) . . ?
O23 W7 O7 64.0(6) . . ?
O15 W7 O7 95.7(7) . . ?
O13 W7 O7 63.4(6) . . ?
O19 W7 O7 94.8(7) . . ?
O22 W7 O7 45.9(6) . . ?
N7 Mn1 N10 162.4(6) . . ?
N7 Mn1 N1 87.6(6) . . ?
N10 Mn1 N1 108.0(6) . . ?
N7 Mn1 N12 95.5(6) . . ?
N10 Mn1 N12 74.4(6) . . ?
N1 Mn1 N12 99.1(7) . . ?
N7 Mn1 N13 102.5(7) . . ?
N10 Mn1 N13 90.4(7) . . ?
N1 Mn1 N13 72.1(8) . . ?
N12 Mn1 N13 159.5(6) . . ?
N7 Mn1 N5 72.6(6) . . ?
N10 Mn1 N5 94.8(6) . . ?
N1 Mn1 N5 153.0(6) . . ?
N12 Mn1 N5 100.9(5) . . ?
N13 Mn1 N5 94.0(7) . . ?
Si1 O7 O7 56.0(7) . 2 ?
Si1 O7 W2 123.7(10) . . ?
O7 O7 W2 67.7(4) 2 . ?
Si1 O7 W5 121.3(10) . . ?
O7 O7 W5 131.8(15) 2 . ?
W2 O7 W5 95.1(7) . . ?
Si1 O7 W7 121.0(10) . . ?
O7 O7 W7 130.8(15) 2 . ?
W2 O7 W7 94.6(7) . . ?
W5 O7 W7 93.8(6) . . ?
Si1 O8 W5 122.0(10) . . ?
Si1 O8 W1 121.8(9) . . ?
W5 O8 W1 95.5(6) . . ?
Si1 O8 W3 121.0(9) . 2 ?
W5 O8 W3 95.0(6) . 2 ?
W1 O8 W3 94.6(6) . 2 ?
W5 O9 W1 137.7(8) . . ?
W1 O10 W6 139.3(8) . . ?
W3 O12 W4 138.6(9) . . ?
W2 O13 W7 137.2(9) . . ?
W4 O14 W1 137.2(9) . . ?
W7 O15 W4 137.7(8) . . ?
W1 O16 W3 136.4(10) . 2 ?
W3 O17 W5 137.7(9) 2 . ?
W4 O18 W6 138.6(9) . . ?
W3 O19 W7 138.5(9) . . ?
Si1 O20 O20 55.9(7) . 2 ?
Si1 O20 W6 124.0(10) . . ?
O20 O20 W6 68.2(5) 2 . ?
Si1 O20 W4 121.6(10) . . ?
O20 O20 W4 131.3(16) 2 . ?
W6 O20 W4 94.2(7) . . ?
Si1 O20 W1 122.0(10) . . ?
O20 O20 W1 131.4(15) 2 . ?
W6 O20 W1 93.9(7) . . ?
W4 O20 W1 93.2(7) . . ?
W2 O21 W5 138.6(9) . . ?
Si1 O22 W7 122.1(10) . . ?
Si1 O22 W4 121.9(11) . . ?
W7 O22 W4 95.4(7) . . ?
Si1 O22 W3 120.9(10) . . ?
W7 O22 W3 94.6(7) . . ?
W4 O22 W3 95.0(6) . . ?
W7 O23 W5 137.7(8) . . ?
N12 C1 C17 121.1(19) . . ?
N15 C3 C13 122(2) . . ?
N5 C5 C9 118(2) . . ?
N5 C7 C16 119.1(18) . . ?
N5 C7 C15 113.8(16) . . ?
C16 C7 C15 127.1(18) . . ?
N9 C9 C5 124(2) . . ?
C11 N2 N3 110.8(17) . . ?
N12 C13 C3 122.8(19) . . ?
N12 C13 C14 114.7(17) . . ?
C3 C13 C14 122.5(19) . . ?
N10 C14 N3 116.7(17) . . ?
N10 C14 C13 120.8(18) . . ?
N3 C14 C13 122.5(19) . . ?
N14 C15 N7 113.5(19) . . ?
N14 C15 C7 124.3(19) . . ?
N7 C15 C7 121.7(16) . . ?
N9 C16 C7 123.3(18) . . ?
N15 C17 C1 121.2(19) . . ?
C18 N11 N14 112.7(17) . . ?
N10 C11 N2 109.7(18) . . ?
C14 N3 N2 98.9(18) . . ?
C5 N5 C7 118.8(17) . . ?
C5 N5 Mn1 124.5(13) . . ?
C7 N5 Mn1 116.4(13) . . ?
C15 N7 C18 104.6(16) . . ?
C15 N7 Mn1 115.5(13) . . ?
C18 N7 Mn1 139.9(14) . . ?
C9 N9 C16 116.5(19) . . ?
C14 N10 C11 103.8(17) . . ?
C14 N10 Mn1 113.4(13) . . ?
C11 N10 Mn1 142.8(16) . . ?
C15 N14 N11 101.4(16) . . ?
C13 N12 C1 115.9(18) . . ?
C13 N12 Mn1 116.6(13) . . ?
C1 N12 Mn1 127.4(14) . . ?
N11 C18 N7 107.7(19) . . ?
C3 N15 C17 117(2) . . ?
C6 N13 C4 120.0 . . ?
C6 N13 Mn1 125.5(14) . . ?
C4 N13 Mn1 114.0(14) . . ?
C12 C6 N13 120.0 . . ?
C6 C12 N8 120.0 . . ?
C2 N8 C12 120.0 . . ?
C4 C2 N8 120.0 . . ?
C8 C4 C2 117(2) . . ?
C8 C4 N13 121(2) . . ?
C2 C4 N13 120.0 . . ?
C10 N1 C8 108.0 . . ?
C10 N1 Mn1 134.8(12) . . ?
C8 N1 Mn1 113.8(13) . . ?
C4 C8 N6 130(2) . . ?
C4 C8 N1 119(2) . . ?
N6 C8 N1 108.0 . . ?
N4 N6 C8 108.0 . . ?
N6 N4 C10 108.0 . . ?
N1 C10 N4 108.0 . . ?

_refine_diff_density_max         1.691
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.306



