# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_njy1
_database_code_depnum_ccdc_archive 'CCDC 1505560'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Bi2 C6 Mn6 O82 W18, 3(N), 31(O)'
_chemical_formula_sum            'C6 H94 Bi2 Mn6 N3 O113 W18'
_chemical_formula_weight         6073.74
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.879(16)
_cell_length_b                   14.409(8)
_cell_length_c                   16.235(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.016(10)
_cell_angle_gamma                90
_cell_volume                     5847(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.202
_shelx_estimated_absorpt_T_min   0.058
_exptl_absorpt_coefficient_mu    21.357
_exptl_absorpt_correction_T_max  0.2022
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1629 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.4223.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.450
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5406
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14810
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3406
_reflns_number_total             5406
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.329
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.386
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+16.6513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: N1(0.5) N2(0.25) O13W(0.5) O14W(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
W1 W 0.18624(3) 0.37077(7) 0.34702(5) 0.0332(3) Uani 1 1 d . . . . .
W2 W 0.05915(3) 0.37442(7) 0.35895(5) 0.0383(3) Uani 1 1 d . . . . .
W3 W 0.09213(3) 0.25794(6) 0.20694(5) 0.0324(2) Uani 1 1 d . . . . .
W4 W 0.18993(3) 0.38275(6) 0.11879(5) 0.0268(2) Uani 1 1 d . . . . .
W5 W 0.09644(4) 0.5000 -0.02819(7) 0.0279(3) Uani 1 2 d S T P . .
Bi1 Bi 0.06342(4) 0.5000 0.16907(6) 0.0256(3) Uani 1 2 d S T P . .
Mn1 Mn 0.0000 0.3067(3) 0.0000 0.0296(11) Uani 1 2 d S T P . .
Mn2 Mn 0.06590(17) 0.5000 -0.2708(3) 0.0424(13) Uani 1 2 d S T P . .
Mn3 Mn 0.27116(16) 0.5000 0.2552(3) 0.0352(12) Uani 1 2 d S T P . .
O1 O 0.1902(7) 0.5000 0.3719(11) 0.032(5) Uani 1 2 d S T P . .
O2 O 0.2456(5) 0.3332(10) 0.4132(8) 0.039(4) Uiso 1 1 d . . . . .
O3 O 0.1400(5) 0.3520(10) 0.4168(8) 0.040(4) Uani 1 1 d . . . . .
O4 O 0.1653(5) 0.2555(10) 0.2922(8) 0.037(4) Uani 1 1 d . . . . .
O5 O 0.2100(4) 0.4029(9) 0.2459(8) 0.028(3) Uani 1 1 d . . . . .
O6 O 0.1042(5) 0.4012(10) 0.2607(8) 0.034(4) Uani 1 1 d . . . . .
O7 O 0.0382(6) 0.3302(13) 0.4437(9) 0.056(5) Uani 1 1 d . . . . .
O8 O 0.0725(7) 0.5000 0.3937(11) 0.032(5) Uani 1 2 d S T P . .
O9 O -0.0006(5) 0.4047(11) 0.2812(9) 0.044(4) Uani 1 1 d . . . . .
O10 O 0.0633(5) 0.2536(10) 0.3022(8) 0.037(4) Uani 1 1 d . . . . .
O11 O 0.0880(6) 0.1411(10) 0.1815(10) 0.047(4) Uani 1 1 d . . . . .
O12 O 0.1379(5) 0.3038(9) 0.1336(8) 0.031(3) Uani 1 1 d . . . . .
O13 O 0.0376(5) 0.3086(11) 0.1326(8) 0.040(4) Uani 1 1 d . . . . .
O14 O 0.2405(5) 0.3099(10) 0.1132(8) 0.035(4) Uani 1 1 d . . . . .
O15 O 0.1625(5) 0.4058(8) 0.0059(7) 0.024(3) Uani 1 1 d . . . . .
O16 O 0.2309(6) 0.5000 0.1292(10) 0.025(4) Uani 1 2 d S T P . .
O17 O 0.1283(6) 0.5000 0.1111(10) 0.022(4) Uani 1 2 d S T P . .
O18 O 0.0549(5) 0.4099(12) -0.0157(9) 0.050(4) Uani 1 1 d . . . . .
O19 O 0.0931(7) 0.5000 -0.1379(10) 0.036(5) Uani 1 2 d S T P . .
O20 O 0.3247(8) 0.5000 0.4386(15) 0.069(8) Uani 1 2 d S T P . .
O21 O 0.3511(8) 0.3568(15) 0.2497(12) 0.090(7) Uani 1 1 d . . . . .
C1 C 0.3014(13) 0.5000 0.3638(19) 0.049(9) Uani 1 2 d S T P . .
C2 C 0.3179(8) 0.4141(17) 0.2501(14) 0.042(6) Uani 1 1 d . . . . .
O1W O 0.0566(10) 0.2019(16) -0.0258(14) 0.116(8) Uani 1 1 d . U . . .
O2W O 0.1224(6) 0.3893(16) -0.2792(12) 0.091(7) Uani 1 1 d . . . . .
O3W O 0.0542(9) 0.5000 -0.4176(12) 0.069(8) Uani 1 2 d S T P . .
N1 N 0.9344(16) 0.234(3) 0.395(3) 0.060(12) Uiso 0.5 1 d . U . . .
N2 N 0.3218(17) 0.5000 0.978(3) 0.032(11) Uiso 0.5 2 d S TU P . .
O4W O 0.3697(7) 0.5000 0.5840(11) 0.036(5) Uani 1 2 d S T P . .
O5W O 0.1583(10) 0.2730(19) 0.5757(16) 0.128(9) Uiso 1 1 d . . . . .
O6W O 0.0592(8) 0.2325(17) 0.8111(13) 0.101(8) Uani 1 1 d . . . . .
O7W O 0.1704(8) 0.3072(14) 0.8708(12) 0.084(6) Uiso 1 1 d . . . . .
O8W O 0.2384(8) 0.0000 0.3422(14) 0.054(6) Uani 1 2 d S T P . .
O9W O 0.2001(9) 0.1101(14) 0.4179(13) 0.099(7) Uani 1 1 d . . . . .
O10W O 0.3321(10) 0.0000 0.435(2) 0.115(12) Uani 1 2 d S T P . .
O11W O 0.3639(15) 0.5000 0.722(2) 0.120(13) Uani 1 2 d S T P . .
O12W O 0.2488(11) 0.137(2) 0.2614(18) 0.154(11) Uani 1 1 d . . . . .
O13W O 0.4356(13) 0.395(2) 0.579(2) 0.063(10) Uiso 0.5 1 d . . . . .
O14W O 1.0000 0.226(4) 0.5000 0.071(15) Uani 0.5 2 d S T P . .


_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
W1 O1 1.903(4) . ?
W1 O2 1.719(13) . ?
W1 O3 1.868(13) . ?
W1 O4 1.896(14) . ?
W1 O5 1.953(13) . ?
W1 O6 2.262(12) . ?
W2 O3 2.085(13) . ?
W2 O6 2.240(13) . ?
W2 O7 1.727(13) . ?
W2 O8 1.900(5) . ?
W2 O9 1.778(13) . ?
W2 O10 1.985(15) . ?
W3 O4 2.036(13) . ?
W3 O6 2.232(14) . ?
W3 O10 1.884(13) . ?
W3 O11 1.730(14) . ?
W3 O12 1.997(12) . ?
W3 O13 1.760(13) . ?
W4 Mn3 3.125(4) . ?
W4 O5 2.013(13) . ?
W4 O12 1.826(12) . ?
W4 O14 1.698(12) . ?
W4 O15 1.816(12) . ?
W4 O16 1.979(8) . ?
W4 O17 2.304(10) . ?
W5 O15 2.141(12) 6_565 ?
W5 O15 2.141(12) . ?
W5 O17 2.198(16) . ?
W5 O18 1.731(14) . ?
W5 O18 1.731(14) 6_565 ?
W5 O19 1.761(16) . ?
Bi1 O6 2.131(13) 6_565 ?
Bi1 O6 2.131(13) . ?
Bi1 O17 2.127(16) . ?
Mn1 O13 2.120(13) 2 ?
Mn1 O13 2.120(13) . ?
Mn1 O18 2.117(15) . ?
Mn1 O18 2.117(15) 2 ?
Mn1 O1W 2.217(19) 2 ?
Mn1 O1W 2.217(19) . ?
Mn2 O9 2.150(14) 2 ?
Mn2 O9 2.150(14) 5_565 ?
Mn2 O19 2.088(17) . ?
Mn2 O2W 2.193(17) 6_565 ?
Mn2 O2W 2.193(17) . ?
Mn2 O3W 2.32(2) . ?
Mn3 W4 3.125(4) 6_565 ?
Mn3 O5 2.089(12) 6_565 ?
Mn3 O5 2.089(12) . ?
Mn3 O16 2.041(17) . ?
Mn3 C1 1.73(3) . ?
Mn3 C2 1.75(2) . ?
Mn3 C2 1.75(2) 6_565 ?
O1 W1 1.903(4) 6_565 ?
O8 W2 1.900(5) 6_565 ?
O9 Mn2 2.150(14) 5_565 ?
O16 W4 1.979(8) 6_565 ?
O17 W4 2.304(10) 6_565 ?
O20 C1 1.21(3) . ?
O21 C2 1.19(3) . ?

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
O1 W1 O5 86.3(7) . . ?
O1 W1 O6 86.1(6) . . ?
O2 W1 O1 100.6(7) . . ?
O2 W1 O3 100.7(6) . . ?
O2 W1 O4 96.8(6) . . ?
O2 W1 O5 100.1(6) . . ?
O2 W1 O6 172.6(6) . . ?
O3 W1 O1 91.2(7) . . ?
O3 W1 O4 90.4(6) . . ?
O3 W1 O5 159.2(5) . . ?
O3 W1 O6 76.0(5) . . ?
O4 W1 O1 161.9(6) . . ?
O4 W1 O5 85.8(5) . . ?
O4 W1 O6 76.7(5) . . ?
O5 W1 O6 83.2(5) . . ?
O3 W2 O6 72.6(5) . . ?
O7 W2 O3 94.0(6) . . ?
O7 W2 O6 163.8(6) . . ?
O7 W2 O8 100.7(8) . . ?
O7 W2 O9 105.2(7) . . ?
O7 W2 O10 96.5(7) . . ?
O8 W2 O3 86.0(7) . . ?
O8 W2 O6 87.7(7) . . ?
O8 W2 O10 161.0(7) . . ?
O9 W2 O3 160.8(6) . . ?
O9 W2 O6 88.3(5) . . ?
O9 W2 O8 92.0(7) . . ?
O9 W2 O10 91.5(6) . . ?
O10 W2 O3 84.5(6) . . ?
O10 W2 O6 73.7(5) . . ?
O4 W3 O6 74.8(5) . . ?
O10 W3 O4 86.4(5) . . ?
O10 W3 O6 75.8(5) . . ?
O10 W3 O12 157.3(6) . . ?
O11 W3 O4 97.7(6) . . ?
O11 W3 O6 170.8(6) . . ?
O11 W3 O10 98.7(7) . . ?
O11 W3 O12 100.9(6) . . ?
O11 W3 O13 104.6(7) . . ?
O12 W3 O4 79.7(5) . . ?
O12 W3 O6 83.3(5) . . ?
O13 W3 O4 155.9(6) . . ?
O13 W3 O6 83.8(6) . . ?
O13 W3 O10 99.2(6) . . ?
O13 W3 O12 87.0(6) . . ?
O5 W4 Mn3 41.3(4) . . ?
O5 W4 O17 86.6(5) . . ?
O12 W4 Mn3 128.8(4) . . ?
O12 W4 O5 87.6(5) . . ?
O12 W4 O16 156.7(6) . . ?
O12 W4 O17 86.6(5) . . ?
O14 W4 Mn3 89.2(5) . . ?
O14 W4 O5 98.4(6) . . ?
O14 W4 O12 103.1(6) . . ?
O14 W4 O15 99.4(6) . . ?
O14 W4 O16 97.4(6) . . ?
O14 W4 O17 169.2(6) . . ?
O15 W4 Mn3 129.1(4) . . ?
O15 W4 O5 159.6(5) . . ?
O15 W4 O12 98.0(5) . . ?
O15 W4 O16 89.5(6) . . ?
O15 W4 O17 74.2(5) . . ?
O16 W4 Mn3 39.7(5) . . ?
O16 W4 O5 78.4(6) . . ?
O16 W4 O17 74.1(5) . . ?
O17 W4 Mn3 88.3(3) . . ?
O15 W5 O15 78.7(7) . 6_565 ?
O15 W5 O17 70.8(4) . . ?
O15 W5 O17 70.8(4) 6_565 . ?
O18 W5 O15 157.5(6) 6_565 . ?
O18 W5 O15 88.5(6) 6_565 6_565 ?
O18 W5 O15 88.5(6) . . ?
O18 W5 O15 157.6(6) . 6_565 ?
O18 W5 O17 87.6(5) . . ?
O18 W5 O17 87.6(5) 6_565 . ?
O18 W5 O18 97.2(11) . 6_565 ?
O18 W5 O19 104.5(6) 6_565 . ?
O18 W5 O19 104.4(6) . . ?
O19 W5 O15 95.0(5) . . ?
O19 W5 O15 95.0(5) . 6_565 ?
O19 W5 O17 161.4(7) . . ?
O6 Bi1 O6 83.8(7) . 6_565 ?
O17 Bi1 O6 90.2(5) . 6_565 ?
O17 Bi1 O6 90.2(5) . . ?
O13 Mn1 O13 178.5(9) . 2 ?
O13 Mn1 O1W 92.8(7) 2 2 ?
O13 Mn1 O1W 88.2(7) . 2 ?
O13 Mn1 O1W 88.2(7) 2 . ?
O13 Mn1 O1W 92.8(7) . . ?
O18 Mn1 O13 90.8(5) . 2 ?
O18 Mn1 O13 88.1(5) 2 2 ?
O18 Mn1 O13 88.1(5) . . ?
O18 Mn1 O13 90.8(5) 2 . ?
O18 Mn1 O18 90.7(9) 2 . ?
O18 Mn1 O1W 87.7(9) . . ?
O18 Mn1 O1W 176.0(7) 2 . ?
O18 Mn1 O1W 176.0(7) . 2 ?
O18 Mn1 O1W 87.7(9) 2 2 ?
O1W Mn1 O1W 94.2(15) 2 . ?
O9 Mn2 O9 79.4(8) 2 5_565 ?
O9 Mn2 O2W 169.5(7) 5_565 . ?
O9 Mn2 O2W 93.1(7) 2 . ?
O9 Mn2 O2W 93.1(7) 5_565 6_565 ?
O9 Mn2 O2W 169.5(7) 2 6_565 ?
O9 Mn2 O3W 91.6(6) 2 . ?
O9 Mn2 O3W 91.6(6) 5_565 . ?
O19 Mn2 O9 97.4(6) . 5_565 ?
O19 Mn2 O9 97.4(6) . 2 ?
O19 Mn2 O2W 90.7(6) . 6_565 ?
O19 Mn2 O2W 90.7(6) . . ?
O19 Mn2 O3W 168.2(8) . . ?
O2W Mn2 O2W 93.3(11) . 6_565 ?
O2W Mn2 O3W 81.2(7) 6_565 . ?
O2W Mn2 O3W 81.2(7) . . ?
W4 Mn3 W4 65.46(10) . 6_565 ?
O5 Mn3 W4 87.3(4) 6_565 . ?
O5 Mn3 W4 87.3(4) . 6_565 ?
O5 Mn3 W4 39.5(4) . . ?
O5 Mn3 W4 39.5(4) 6_565 6_565 ?
O5 Mn3 O5 84.1(7) 6_565 . ?
O16 Mn3 W4 38.3(2) . 6_565 ?
O16 Mn3 W4 38.3(2) . . ?
O16 Mn3 O5 75.3(5) . . ?
O16 Mn3 O5 75.3(5) . 6_565 ?
C1 Mn3 W4 139.9(6) . 6_565 ?
C1 Mn3 W4 139.9(6) . . ?
C1 Mn3 O5 102.0(9) . . ?
C1 Mn3 O5 102.0(9) . 6_565 ?
C1 Mn3 O16 176.4(13) . . ?
C1 Mn3 C2 85.0(11) . 6_565 ?
C1 Mn3 C2 85.0(11) . . ?
C2 Mn3 W4 134.1(8) . 6_565 ?
C2 Mn3 W4 134.1(8) 6_565 . ?
C2 Mn3 W4 86.0(7) . . ?
C2 Mn3 W4 86.0(7) 6_565 6_565 ?
C2 Mn3 O5 172.7(8) . 6_565 ?
C2 Mn3 O5 172.7(8) 6_565 . ?
C2 Mn3 O5 92.4(8) . . ?
C2 Mn3 O5 92.4(8) 6_565 6_565 ?
C2 Mn3 O16 97.6(8) 6_565 . ?
C2 Mn3 O16 97.6(8) . . ?
C2 Mn3 C2 90.3(14) . 6_565 ?
W1 O1 W1 156.3(10) 6_565 . ?
W1 O3 W2 115.5(6) . . ?
W1 O4 W3 114.0(7) . . ?
W1 O5 W4 140.7(6) . . ?
W1 O5 Mn3 119.7(6) . . ?
W4 O5 Mn3 99.2(6) . . ?
W2 O6 W1 96.0(5) . . ?
W3 O6 W1 94.4(5) . . ?
W3 O6 W2 94.2(5) . . ?
Bi1 O6 W1 141.0(7) . . ?
Bi1 O6 W2 110.9(5) . . ?
Bi1 O6 W3 110.5(5) . . ?
W2 O8 W2 144.4(10) . 6_565 ?
W2 O9 Mn2 137.2(8) . 5_565 ?
W3 O10 W2 115.6(7) . . ?
W4 O12 W3 148.9(7) . . ?
W3 O13 Mn1 140.1(8) . . ?
W4 O15 W5 117.0(6) . . ?
W4 O16 W4 117.2(8) . 6_565 ?
W4 O16 Mn3 102.0(5) . . ?
W4 O16 Mn3 102.0(5) 6_565 . ?
W4 O17 W4 94.3(6) 6_565 . ?
W5 O17 W4 97.2(5) . . ?
W5 O17 W4 97.2(5) . 6_565 ?
Bi1 O17 W4 126.2(4) . 6_565 ?
Bi1 O17 W4 126.2(4) . . ?
Bi1 O17 W5 109.0(7) . . ?
W5 O18 Mn1 176.0(10) . . ?
W5 O19 Mn2 163.7(11) . . ?
O20 C1 Mn3 177(3) . . ?
O21 C2 Mn3 177(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1505561'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.5(C12 Mn12 Na12 O210 Sb4 W36), 2(C4 H12 N), 13(O)'
_chemical_formula_sum            'C14 H116 Mn6 N2 Na6 O118 Sb2 W18'
_chemical_formula_weight         6221.46
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4654(12)
_cell_length_b                   14.4945(10)
_cell_length_c                   25.9004(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.3810(10)
_cell_angle_gamma                90
_cell_volume                     5959.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.106
_shelx_estimated_absorpt_T_min   0.064
_exptl_absorpt_coefficient_mu    18.489
_exptl_absorpt_correction_T_max  0.1061
_exptl_absorpt_correction_T_min  0.0641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.467
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29605
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8227
_reflns_number_total             10572
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10572
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C4
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C4 \\sim C7: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O5W) \\sim Ueq, Uanis(O6W)
\\sim Ueq, Uanis(O21W) \\sim Ueq, Uanis(O22W) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: O23W(0.5) O24W(0.5)
5.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
W1 W 0.71198(2) -0.23145(3) 0.09315(2) 0.01593(10) Uani 1 1 d . . . . .
W2 W 0.85042(2) -0.11526(3) 0.18723(2) 0.01497(10) Uani 1 1 d . . . . .
W3 W 0.86025(2) -0.10948(3) 0.05869(2) 0.01726(10) Uani 1 1 d . . . . .
W4 W 0.85261(2) 0.14139(3) 0.05767(2) 0.01789(10) Uani 1 1 d . . . . .
W5 W 0.84320(2) 0.14289(3) 0.18690(2) 0.01536(10) Uani 1 1 d . . . . .
W6 W 0.69904(2) 0.25224(3) 0.09220(2) 0.01593(10) Uani 1 1 d . . . . .
W7 W 0.61856(2) 0.12318(3) 0.19113(2) 0.01496(10) Uani 1 1 d . . . . .
W8 W 0.47367(2) 0.00231(3) 0.09758(2) 0.01593(10) Uani 1 1 d . . . . .
W9 W 0.62501(2) -0.11117(3) 0.19225(2) 0.01503(10) Uani 1 1 d . . . . .
Sb1 Sb 0.67380(4) 0.00899(4) 0.07015(2) 0.01225(14) Uani 1 1 d . . . . .
Mn1 Mn 0.75740(10) 0.00901(12) 0.27243(6) 0.0236(4) Uani 1 1 d . . . . .
Mn2 Mn 0.50454(8) -0.18974(11) 0.00182(6) 0.0182(3) Uani 1 1 d . . . . .
Mn3 Mn 0.76640(9) 0.01269(11) -0.06699(6) 0.0212(4) Uani 1 1 d . . . . .
Na1 Na 1.0862(3) 0.0123(3) 0.3683(2) 0.0444(13) Uani 1 1 d . . . . .
Na2 Na 1.1543(3) 0.0124(4) 0.2597(2) 0.0538(14) Uani 1 1 d . . . . .
Na3 Na 1.1855(4) 0.1236(6) 0.5380(3) 0.095(2) Uani 1 1 d . . . . .
O1 O 0.6898(4) -0.3467(5) 0.0891(3) 0.0256(17) Uani 1 1 d . . . . .
O2 O 0.9195(4) -0.1503(5) 0.2461(3) 0.0255(17) Uani 1 1 d . . . . .
O3 O 0.9459(4) -0.1489(5) 0.0382(3) 0.0290(18) Uani 1 1 d . . . . .
O4 O 0.9351(4) 0.1884(5) 0.0367(3) 0.0299(18) Uani 1 1 d . . . . .
O5 O 0.9108(4) 0.1806(5) 0.2459(3) 0.0241(16) Uani 1 1 d . . . . .
O6 O 0.6731(4) 0.3671(5) 0.0895(3) 0.0258(17) Uani 1 1 d . . . . .
O7 O 0.6099(4) 0.1960(5) 0.2417(3) 0.0242(17) Uani 1 1 d . . . . .
O8 O 0.3665(4) -0.0038(5) 0.0958(3) 0.0259(18) Uani 1 1 d . . . . .
O9 O 0.6193(4) -0.1853(5) 0.2430(3) 0.0232(16) Uani 1 1 d . . . . .
O10 O 0.6377(4) -0.1853(5) 0.0370(3) 0.0235(17) Uani 1 1 d . . . . .
O11 O 0.7839(4) -0.0837(5) -0.0019(3) 0.0230(16) Uani 1 1 d . . . . .
O12 O 0.7778(4) 0.1098(5) -0.0019(3) 0.0233(16) Uani 1 1 d . . . . .
O13 O 0.6266(4) 0.2047(5) 0.0360(2) 0.0241(17) Uani 1 1 d . . . . .
O14 O 0.4889(4) -0.0876(6) 0.0549(3) 0.0290(18) Uani 1 1 d . . . . .
O15 O 0.7974(4) -0.2303(5) 0.1657(3) 0.0189(15) Uani 1 1 d . . . . .
O16 O 0.8885(4) 0.0156(5) 0.0735(3) 0.0173(15) Uani 1 1 d . . . . .
O17 O 0.8078(4) -0.2302(4) 0.0645(3) 0.0171(15) Uani 1 1 d . . . . .
O18 O 0.9178(4) -0.1274(5) 0.1400(2) 0.0172(15) Uani 1 1 d . . . . .
O19 O 0.8706(4) 0.0134(4) 0.1916(2) 0.0162(15) Uani 1 1 d . . . . .
O20 O 0.7445(4) 0.1064(5) 0.2111(2) 0.0166(15) Uani 1 1 d . . . . .
O21 O 0.7942(4) 0.2575(5) 0.0628(2) 0.0196(16) Uani 1 1 d . . . . .
O22 O 0.7855(4) 0.2555(4) 0.1654(2) 0.0161(15) Uani 1 1 d . . . . .
O23 O 0.9091(4) 0.1613(5) 0.1391(3) 0.0175(15) Uani 1 1 d . . . . .
O24 O 0.6292(4) 0.2051(5) 0.1386(2) 0.0190(15) Uani 1 1 d . . . . .
O25 O 0.4809(4) 0.0983(6) 0.0574(3) 0.0297(18) Uani 1 1 d . . . . .
O26 O 0.7486(4) -0.0861(5) 0.2120(2) 0.0167(15) Uani 1 1 d . . . . .
O27 O 0.6325(4) 0.0061(4) 0.2327(2) 0.0151(15) Uani 1 1 d . . . . .
O28 O 0.6406(4) -0.1911(5) 0.1400(2) 0.0188(15) Uani 1 1 d . . . . .
O29 O 0.5068(4) 0.0939(5) 0.1629(3) 0.0182(15) Uani 1 1 d . . . . .
O30 O 0.5115(4) -0.0896(5) 0.1624(2) 0.0162(15) Uani 1 1 d . . . . .
O31 O 0.7611(3) -0.0846(4) 0.1044(2) 0.0136(14) Uani 1 1 d . . . . .
O32 O 0.7556(4) 0.1097(4) 0.1040(2) 0.0163(15) Uani 1 1 d . . . . .
O33 O 0.6181(3) 0.0069(4) 0.1297(2) 0.0130(14) Uani 1 1 d . . . . .
O34 O 0.9380(5) 0.0145(7) 0.3260(3) 0.046(2) Uani 1 1 d . . . . .
O35 O 0.7536(6) 0.1538(8) 0.3512(4) 0.063(3) Uani 1 1 d . . . . .
O36 O 0.7547(6) -0.1291(8) 0.3545(4) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.8696(8) 0.0137(8) 0.3026(4) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.7543(7) -0.0759(9) 0.3217(5) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.7533(7) 0.0967(9) 0.3204(4) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.5566(14) 0.5338(19) 0.2340(7) 0.139(7) Uani 1 1 d D U . . .
H4A H 0.6126 0.5104 0.2483 0.208 Uiso 1 1 calc R . . . .
H4B H 0.5574 0.5999 0.2359 0.208 Uiso 1 1 calc R . . . .
H4C H 0.5203 0.5099 0.2544 0.208 Uiso 1 1 calc R . . . .
C5 C 0.4439(17) 0.544(3) 0.1631(12) 0.223(18) Uani 1 1 d . . . . .
H5A H 0.4480 0.6099 0.1624 0.335 Uiso 1 1 calc R . . . .
H5B H 0.4153 0.5219 0.1280 0.335 Uiso 1 1 calc R . . . .
H5C H 0.4129 0.5260 0.1881 0.335 Uiso 1 1 calc R . . . .
C6 C 0.5753(15) 0.5165(16) 0.1416(10) 0.149(11) Uani 1 1 d . . . . .
H6A H 0.6294 0.4882 0.1558 0.223 Uiso 1 1 calc R . . . .
H6B H 0.5473 0.4877 0.1083 0.223 Uiso 1 1 calc R . . . .
H6C H 0.5826 0.5810 0.1358 0.223 Uiso 1 1 calc R . . . .
C7 C 0.5153(17) 0.4080(18) 0.1791(10) 0.150(8) Uani 1 1 d . U . . .
H7A H 0.5696 0.3789 0.1897 0.224 Uiso 1 1 calc R . . . .
H7B H 0.4834 0.3918 0.2039 0.224 Uiso 1 1 calc R . . . .
H7C H 0.4858 0.3876 0.1438 0.224 Uiso 1 1 calc R . . . .
N1 N 0.5256(9) 0.5053(11) 0.1789(6) 0.075(4) Uani 1 1 d D U . . .
O1W O 0.9089(5) 0.0190(7) -0.0587(4) 0.057(3) Uani 1 1 d . . . . .
O2W O 0.7761(5) -0.1024(7) -0.1206(3) 0.048(2) Uani 1 1 d . . . . .
O3W O 0.7665(5) 0.1194(7) -0.1261(4) 0.060(3) Uani 1 1 d . . . . .
O4W O 0.4857(6) -0.2885(8) 0.0651(4) 0.077(4) Uani 1 1 d . . . . .
O5W O 0.5341(6) -0.3123(8) -0.0436(5) 0.090(4) Uani 1 1 d . U . . .
O6W O 1.0854(11) -0.0913(9) 0.4361(5) 0.122(5) Uani 1 1 d . U . . .
O7W O 1.0949(7) 0.1213(7) 0.4409(4) 0.068(3) Uani 1 1 d . . . . .
O8W O 1.0838(5) -0.1028(6) 0.3007(4) 0.048(2) Uani 1 1 d . . . . .
O9W O 1.2223(5) 0.0079(6) 0.3572(4) 0.056(3) Uani 1 1 d . . . . .
O10W O 1.0780(5) 0.1277(6) 0.3002(4) 0.049(2) Uani 1 1 d . . . . .
O11W O 1.2453(7) -0.1177(8) 0.2538(5) 0.080(4) Uani 1 1 d . . . . .
O12W O 1.0593(6) 0.0211(7) 0.1667(4) 0.062(3) Uani 1 1 d . . . . .
O13W O 1.2344(7) 0.1437(9) 0.2470(5) 0.096(4) Uani 1 1 d . . . . .
O14W O 0.3707(5) 0.2034(7) 0.1640(3) 0.060(3) Uani 1 1 d . . . . .
O15W O 1.1153(5) 0.2583(8) 0.5657(4) 0.060(3) Uani 1 1 d . . . . .
O16W O 0.6915(5) 0.7309(8) 0.9436(4) 0.064(3) Uani 1 1 d . . . . .
O17W O 0.9172(6) 0.2901(8) 0.3459(4) 0.068(3) Uani 1 1 d . . . . .
O18W O 0.9393(7) 0.7479(10) 0.3432(4) 0.096(5) Uani 1 1 d . . . . .
O19W O 0.3151(7) 0.7860(10) 0.5577(4) 0.094(4) Uani 1 1 d . . . . .
O20W O 0.0690(7) 0.8168(9) 0.5554(5) 0.099(4) Uani 1 1 d . . . . .
O21W O 0.6197(6) 0.2999(10) 0.3315(5) 0.113(6) Uani 1 1 d . U . . .
O22W O 1.0843(11) 0.0248(12) 0.5573(6) 0.141(6) Uani 1 1 d . U . . .
O23W O 0.5964(14) 0.5014(14) 0.0122(7) 0.074(7) Uani 0.5 1 d . . P . .
O24W O 1.2669(14) -0.0120(16) 0.5374(10) 0.083(8) Uani 0.5 1 d . . P . .


_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
W1 O1 1.707(7) . ?
W1 O10 1.765(6) . ?
W1 O15 2.026(6) . ?
W1 O17 1.913(6) . ?
W1 O28 1.988(6) . ?
W1 O31 2.269(6) . ?
W2 O2 1.719(7) . ?
W2 O15 1.896(7) . ?
W2 O18 1.866(6) . ?
W2 O19 1.892(6) . ?
W2 O26 1.993(6) . ?
W2 O31 2.301(6) . ?
W3 O3 1.730(6) . ?
W3 O11 1.772(6) . ?
W3 O16 1.885(7) . ?
W3 O17 1.974(6) . ?
W3 O18 2.083(6) . ?
W3 O31 2.285(6) . ?
W4 O4 1.731(6) . ?
W4 O12 1.760(7) . ?
W4 O16 1.927(7) . ?
W4 O21 1.960(7) . ?
W4 O23 2.087(6) . ?
W4 O32 2.283(6) . ?
W5 O5 1.724(6) . ?
W5 O19 1.927(6) . ?
W5 O20 1.964(6) . ?
W5 O22 1.896(6) . ?
W5 O23 1.870(6) . ?
W5 O32 2.298(6) . ?
W6 O6 1.716(7) . ?
W6 O13 1.760(7) . ?
W6 O21 1.917(6) . ?
W6 O22 2.048(6) . ?
W6 O24 1.992(6) . ?
W6 O32 2.253(6) . ?
W7 Mn1 3.1377(16) . ?
W7 O7 1.717(6) . ?
W7 O20 2.014(6) . ?
W7 O24 1.848(6) . ?
W7 O27 1.991(6) . ?
W7 O29 1.840(6) . ?
W7 O33 2.316(6) . ?
W8 O8 1.756(6) . ?
W8 O14 1.768(7) . ?
W8 O25 1.760(7) . ?
W8 O29 2.106(7) . ?
W8 O30 2.103(6) . ?
W8 O33 2.303(6) . ?
W9 Mn1 3.1140(17) . ?
W9 O9 1.720(7) . ?
W9 O26 1.995(6) . ?
W9 O27 1.983(6) . ?
W9 O28 1.851(7) . ?
W9 O30 1.850(6) . ?
W9 O33 2.338(6) . ?
Sb1 O31 2.003(6) . ?
Sb1 O32 2.022(6) . ?
Sb1 O33 1.994(5) . ?
Mn1 O20 2.092(7) . ?
Mn1 O26 2.063(7) . ?
Mn1 O27 2.041(6) . ?
Mn1 C1 1.806(12) . ?
Mn1 C3 1.784(13) . ?
Mn1 C2 1.792(13) . ?
Mn2 O10 2.140(6) . ?
Mn2 O13 2.133(6) 3_655 ?
Mn2 O14 2.083(7) . ?
Mn2 O25 2.089(7) 3_655 ?
Mn2 O4W 2.259(10) . ?
Mn2 O5W 2.253(9) . ?
Mn3 O8 2.120(7) 3_655 ?
Mn3 O11 2.149(7) . ?
Mn3 O12 2.166(7) . ?
Mn3 O1W 2.301(8) . ?
Mn3 O2W 2.204(8) . ?
Mn3 O3W 2.177(9) . ?
Na1 Na2 3.294(8) . ?
Na1 O34 2.395(9) . ?
Na1 O6W 2.313(13) . ?
Na1 O7W 2.431(11) . ?
Na1 O8W 2.410(10) . ?
Na1 O9W 2.335(10) . ?
Na1 O10W 2.409(10) . ?
Na2 O8W 2.434(10) . ?
Na2 O9W 2.477(11) . ?
Na2 O10W 2.485(11) . ?
Na2 O11W 2.439(12) . ?
Na2 O12W 2.502(11) . ?
Na2 O13W 2.387(13) . ?
Na3 O36 2.695(12) 3_756 ?
Na3 O7W 2.562(14) . ?
Na3 O15W 2.471(13) . ?
Na3 O16W 2.497(13) 2_746 ?
Na3 O22W 2.348(16) . ?
Na3 O24W 2.38(2) . ?
O8 Mn3 2.120(7) 3_655 ?
O13 Mn2 2.133(6) 3_655 ?
O25 Mn2 2.089(7) 3_655 ?
O34 C1 1.128(13) . ?
O35 C2 1.148(14) . ?
O36 Na3 2.695(12) 3_756 ?
O36 C3 1.147(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.442(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N1 1.41(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N1 1.431(19) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N1 1.42(3) . ?
O16W Na3 2.497(13) 2_756 ?

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
O1 W1 O10 103.3(3) . . ?
O1 W1 O15 98.6(3) . . ?
O1 W1 O17 99.8(3) . . ?
O1 W1 O28 100.0(3) . . ?
O1 W1 O31 171.7(3) . . ?
O10 W1 O15 156.9(3) . . ?
O10 W1 O17 98.1(3) . . ?
O10 W1 O28 89.9(3) . . ?
O10 W1 O31 84.0(3) . . ?
O15 W1 O31 74.8(2) . . ?
O17 W1 O15 85.3(3) . . ?
O17 W1 O28 156.3(3) . . ?
O17 W1 O31 74.8(2) . . ?
O28 W1 O15 79.0(2) . . ?
O28 W1 O31 83.9(2) . . ?
O2 W2 O15 98.4(3) . . ?
O2 W2 O18 100.7(3) . . ?
O2 W2 O19 100.0(3) . . ?
O2 W2 O26 101.1(3) . . ?
O2 W2 O31 173.3(3) . . ?
O15 W2 O26 85.4(3) . . ?
O15 W2 O31 76.4(2) . . ?
O18 W2 O15 91.8(3) . . ?
O18 W2 O19 90.4(3) . . ?
O18 W2 O26 158.2(3) . . ?
O18 W2 O31 75.6(2) . . ?
O19 W2 O15 160.7(3) . . ?
O19 W2 O26 85.5(3) . . ?
O19 W2 O31 85.6(2) . . ?
O26 W2 O31 82.8(2) . . ?
O3 W3 O11 104.1(3) . . ?
O3 W3 O16 101.7(3) . . ?
O3 W3 O17 98.0(3) . . ?
O3 W3 O18 94.5(3) . . ?
O3 W3 O31 164.4(3) . . ?
O11 W3 O16 93.2(3) . . ?
O11 W3 O17 91.9(3) . . ?
O11 W3 O18 161.4(3) . . ?
O11 W3 O31 89.3(3) . . ?
O16 W3 O17 157.8(3) . . ?
O16 W3 O18 83.9(3) . . ?
O16 W3 O31 85.1(2) . . ?
O17 W3 O18 84.4(3) . . ?
O17 W3 O31 73.3(2) . . ?
O18 W3 O31 72.1(2) . . ?
O4 W4 O12 104.7(3) . . ?
O4 W4 O16 102.5(3) . . ?
O4 W4 O21 97.1(3) . . ?
O4 W4 O23 94.9(3) . . ?
O4 W4 O32 163.8(3) . . ?
O12 W4 O16 92.5(3) . . ?
O12 W4 O21 92.4(3) . . ?
O12 W4 O23 160.4(3) . . ?
O12 W4 O32 89.1(3) . . ?
O16 W4 O21 157.9(2) . . ?
O16 W4 O23 83.5(3) . . ?
O16 W4 O32 85.2(2) . . ?
O21 W4 O23 84.7(3) . . ?
O21 W4 O32 73.3(2) . . ?
O23 W4 O32 71.6(2) . . ?
O5 W5 O19 99.6(3) . . ?
O5 W5 O20 101.3(3) . . ?
O5 W5 O22 98.2(3) . . ?
O5 W5 O23 100.9(3) . . ?
O5 W5 O32 173.0(3) . . ?
O19 W5 O20 85.2(3) . . ?
O19 W5 O32 86.2(2) . . ?
O20 W5 O32 82.8(2) . . ?
O22 W5 O19 161.4(3) . . ?
O22 W5 O20 86.2(3) . . ?
O22 W5 O32 76.4(2) . . ?
O23 W5 O19 90.8(3) . . ?
O23 W5 O20 157.7(3) . . ?
O23 W5 O22 90.9(3) . . ?
O23 W5 O32 75.0(2) . . ?
O6 W6 O13 103.9(3) . . ?
O6 W6 O21 99.6(3) . . ?
O6 W6 O22 96.9(3) . . ?
O6 W6 O24 100.4(3) . . ?
O6 W6 O32 169.9(3) . . ?
O13 W6 O21 97.6(3) . . ?
O13 W6 O22 158.1(3) . . ?
O13 W6 O24 89.6(3) . . ?
O13 W6 O32 85.3(3) . . ?
O21 W6 O22 85.7(2) . . ?
O21 W6 O24 156.5(3) . . ?
O21 W6 O32 74.8(3) . . ?
O22 W6 O32 74.6(2) . . ?
O24 W6 O22 79.6(2) . . ?
O24 W6 O32 83.6(2) . . ?
O7 W7 Mn1 90.3(2) . . ?
O7 W7 O20 99.6(3) . . ?
O7 W7 O24 102.1(3) . . ?
O7 W7 O27 97.6(3) . . ?
O7 W7 O29 99.7(3) . . ?
O7 W7 O33 170.2(3) . . ?
O20 W7 Mn1 41.09(18) . . ?
O20 W7 O33 84.5(2) . . ?
O24 W7 Mn1 129.64(18) . . ?
O24 W7 O20 88.6(3) . . ?
O24 W7 O27 157.8(3) . . ?
O24 W7 O33 86.9(3) . . ?
O27 W7 Mn1 39.47(17) . . ?
O27 W7 O20 78.1(2) . . ?
O27 W7 O33 74.3(2) . . ?
O29 W7 Mn1 128.2(2) . . ?
O29 W7 O20 157.9(3) . . ?
O29 W7 O24 97.9(3) . . ?
O29 W7 O27 88.7(3) . . ?
O29 W7 O33 74.9(2) . . ?
O33 W7 Mn1 86.89(15) . . ?
O8 W8 O14 104.7(3) . . ?
O8 W8 O25 104.5(3) . . ?
O8 W8 O29 95.6(3) . . ?
O8 W8 O30 94.1(3) . . ?
O8 W8 O33 161.0(3) . . ?
O14 W8 O29 156.5(3) . . ?
O14 W8 O30 88.3(3) . . ?
O14 W8 O33 86.8(3) . . ?
O25 W8 O14 99.8(4) . . ?
O25 W8 O29 86.1(3) . . ?
O25 W8 O30 156.9(3) . . ?
O25 W8 O33 88.0(3) . . ?
O29 W8 O33 70.6(2) . . ?
O30 W8 O29 78.4(3) . . ?
O30 W8 O33 70.8(2) . . ?
O9 W9 Mn1 90.6(2) . . ?
O9 W9 O26 100.2(3) . . ?
O9 W9 O27 98.0(3) . . ?
O9 W9 O28 102.4(3) . . ?
O9 W9 O30 99.9(3) . . ?
O9 W9 O33 169.9(3) . . ?
O26 W9 Mn1 40.67(18) . . ?
O26 W9 O33 84.4(2) . . ?
O27 W9 Mn1 39.97(17) . . ?
O27 W9 O26 78.0(2) . . ?
O27 W9 O33 73.9(2) . . ?
O28 W9 Mn1 129.03(19) . . ?
O28 W9 O26 88.4(3) . . ?
O28 W9 O27 157.2(3) . . ?
O28 W9 O33 86.7(3) . . ?
O30 W9 Mn1 129.4(2) . . ?
O30 W9 O26 157.6(3) . . ?
O30 W9 O27 89.5(3) . . ?
O30 W9 O28 96.9(3) . . ?
O30 W9 O33 74.3(2) . . ?
O33 W9 Mn1 87.08(15) . . ?
O31 Sb1 O32 88.8(3) . . ?
O33 Sb1 O31 94.0(2) . . ?
O33 Sb1 O32 93.8(2) . . ?
W9 Mn1 W7 65.85(3) . . ?
O20 Mn1 W7 39.26(16) . . ?
O20 Mn1 W9 87.65(18) . . ?
O26 Mn1 W7 87.18(18) . . ?
O26 Mn1 W9 39.08(17) . . ?
O26 Mn1 O20 84.4(3) . . ?
O27 Mn1 W7 38.32(18) . . ?
O27 Mn1 W9 38.62(18) . . ?
O27 Mn1 O20 75.3(2) . . ?
O27 Mn1 O26 75.2(2) . . ?
C1 Mn1 W7 138.6(4) . . ?
C1 Mn1 W9 139.9(4) . . ?
C1 Mn1 O20 100.9(4) . . ?
C1 Mn1 O26 102.2(4) . . ?
C1 Mn1 O27 175.5(4) . . ?
C3 Mn1 W7 133.6(3) . . ?
C3 Mn1 W9 86.7(4) . . ?
C3 Mn1 O20 172.7(4) . . ?
C3 Mn1 O26 94.1(4) . . ?
C3 Mn1 O27 97.5(4) . . ?
C3 Mn1 C1 86.4(5) . . ?
C3 Mn1 C2 88.8(6) . . ?
C2 Mn1 W7 86.4(4) . . ?
C2 Mn1 W9 135.3(4) . . ?
C2 Mn1 O20 91.9(4) . . ?
C2 Mn1 O26 173.2(4) . . ?
C2 Mn1 O27 98.4(4) . . ?
C2 Mn1 C1 84.0(5) . . ?
O10 Mn2 O4W 91.9(3) . . ?
O10 Mn2 O5W 84.7(3) . . ?
O13 Mn2 O10 175.4(3) 3_655 . ?
O13 Mn2 O4W 87.2(3) 3_655 . ?
O13 Mn2 O5W 90.7(3) 3_655 . ?
O14 Mn2 O10 89.4(3) . . ?
O14 Mn2 O13 95.0(3) . 3_655 ?
O14 Mn2 O25 95.3(3) . 3_655 ?
O14 Mn2 O4W 84.6(4) . . ?
O14 Mn2 O5W 170.6(4) . . ?
O25 Mn2 O10 89.4(3) 3_655 . ?
O25 Mn2 O13 91.5(3) 3_655 3_655 ?
O25 Mn2 O4W 178.7(3) 3_655 . ?
O25 Mn2 O5W 91.9(4) 3_655 . ?
O5W Mn2 O4W 88.3(5) . . ?
O8 Mn3 O11 98.5(3) 3_655 . ?
O8 Mn3 O12 100.5(3) 3_655 . ?
O8 Mn3 O1W 165.2(3) 3_655 . ?
O8 Mn3 O2W 88.4(3) 3_655 . ?
O8 Mn3 O3W 89.4(3) 3_655 . ?
O11 Mn3 O12 81.1(3) . . ?
O11 Mn3 O1W 91.8(3) . . ?
O11 Mn3 O2W 89.2(3) . . ?
O11 Mn3 O3W 171.4(3) . . ?
O12 Mn3 O1W 91.5(3) . . ?
O12 Mn3 O2W 167.6(3) . . ?
O12 Mn3 O3W 94.0(3) . . ?
O2W Mn3 O1W 81.2(3) . . ?
O3W Mn3 O1W 81.1(3) . . ?
O3W Mn3 O2W 94.6(4) . . ?
O34 Na1 Na2 98.4(3) . . ?
O34 Na1 O7W 100.9(4) . . ?
O34 Na1 O8W 81.8(3) . . ?
O34 Na1 O10W 78.6(3) . . ?
O6W Na1 Na2 136.1(4) . . ?
O6W Na1 O34 98.4(5) . . ?
O6W Na1 O7W 81.1(5) . . ?
O6W Na1 O8W 95.7(4) . . ?
O6W Na1 O9W 106.0(5) . . ?
O6W Na1 O10W 175.0(5) . . ?
O7W Na1 Na2 134.2(3) . . ?
O8W Na1 Na2 47.5(2) . . ?
O8W Na1 O7W 176.0(4) . . ?
O9W Na1 Na2 48.6(3) . . ?
O9W Na1 O34 147.0(4) . . ?
O9W Na1 O7W 104.6(4) . . ?
O9W Na1 O8W 73.9(3) . . ?
O9W Na1 O10W 78.3(3) . . ?
O10W Na1 Na2 48.7(3) . . ?
O10W Na1 O7W 95.5(4) . . ?
O10W Na1 O8W 87.8(4) . . ?
O8W Na2 Na1 46.9(2) . . ?
O8W Na2 O9W 71.1(3) . . ?
O8W Na2 O10W 85.6(3) . . ?
O8W Na2 O11W 82.4(4) . . ?
O8W Na2 O12W 101.9(4) . . ?
O9W Na2 Na1 45.0(2) . . ?
O9W Na2 O10W 74.3(3) . . ?
O9W Na2 O12W 168.6(4) . . ?
O10W Na2 Na1 46.7(2) . . ?
O10W Na2 O12W 96.6(4) . . ?
O11W Na2 Na1 114.0(3) . . ?
O11W Na2 O9W 85.7(4) . . ?
O11W Na2 O10W 159.2(4) . . ?
O11W Na2 O12W 102.5(4) . . ?
O12W Na2 Na1 123.7(3) . . ?
O13W Na2 Na1 116.3(4) . . ?
O13W Na2 O8W 162.2(4) . . ?
O13W Na2 O9W 92.5(4) . . ?
O13W Na2 O10W 83.2(4) . . ?
O13W Na2 O11W 103.7(5) . . ?
O13W Na2 O12W 93.2(4) . . ?
O7W Na3 O36 166.5(4) . 3_756 ?
O15W Na3 O36 75.4(4) . 3_756 ?
O15W Na3 O7W 95.7(4) . . ?
O15W Na3 O16W 82.6(4) . 2_746 ?
O16W Na3 O36 74.3(3) 2_746 3_756 ?
O16W Na3 O7W 115.2(4) 2_746 . ?
O22W Na3 O36 83.4(5) . 3_756 ?
O22W Na3 O7W 86.6(5) . . ?
O22W Na3 O15W 90.4(5) . . ?
O22W Na3 O16W 157.6(5) . 2_746 ?
O22W Na3 O24W 86.0(8) . . ?
O24W Na3 O36 88.9(7) . 3_756 ?
O24W Na3 O7W 99.5(7) . . ?
O24W Na3 O15W 164.2(7) . . ?
O24W Na3 O16W 94.9(7) . 2_746 ?
W8 O8 Mn3 161.6(4) . 3_655 ?
W1 O10 Mn2 138.3(4) . . ?
W3 O11 Mn3 138.4(4) . . ?
W4 O12 Mn3 138.4(4) . . ?
W6 O13 Mn2 143.2(4) . 3_655 ?
W8 O14 Mn2 177.5(5) . . ?
W2 O15 W1 115.6(3) . . ?
W3 O16 W4 145.2(4) . . ?
W1 O17 W3 117.4(3) . . ?
W2 O18 W3 117.4(3) . . ?
W2 O19 W5 157.2(4) . . ?
W5 O20 W7 140.1(3) . . ?
W5 O20 Mn1 119.9(3) . . ?
W7 O20 Mn1 99.6(3) . . ?
W6 O21 W4 117.4(3) . . ?
W5 O22 W6 115.0(3) . . ?
W5 O23 W4 117.9(3) . . ?
W7 O24 W6 147.9(4) . . ?
W8 O25 Mn2 167.0(4) . 3_655 ?
W2 O26 W9 140.1(3) . . ?
W2 O26 Mn1 119.3(3) . . ?
W9 O26 Mn1 100.2(3) . . ?
W7 O27 Mn1 102.2(3) . . ?
W9 O27 W7 117.6(3) . . ?
W9 O27 Mn1 101.4(3) . . ?
W9 O28 W1 148.2(4) . . ?
W7 O29 W8 118.9(3) . . ?
W9 O30 W8 119.6(3) . . ?
W1 O31 W2 93.2(2) . . ?
W1 O31 W3 93.7(2) . . ?
W3 O31 W2 94.8(2) . . ?
Sb1 O31 W1 112.9(3) . . ?
Sb1 O31 W2 138.6(3) . . ?
Sb1 O31 W3 113.9(3) . . ?
W4 O32 W5 95.5(2) . . ?
W6 O32 W4 93.8(2) . . ?
W6 O32 W5 94.0(2) . . ?
Sb1 O32 W4 113.3(3) . . ?
Sb1 O32 W5 137.5(3) . . ?
Sb1 O32 W6 113.5(3) . . ?
W7 O33 W9 93.8(2) . . ?
W8 O33 W7 94.8(2) . . ?
W8 O33 W9 94.9(2) . . ?
Sb1 O33 W7 127.0(3) . . ?
Sb1 O33 W8 111.3(3) . . ?
Sb1 O33 W9 126.9(3) . . ?
C1 O34 Na1 174.9(9) . . ?
C3 O36 Na3 132.4(10) . 3_756 ?
O34 C1 Mn1 173.4(10) . . ?
O36 C3 Mn1 177.6(11) . . ?
O35 C2 Mn1 177.5(11) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
C5 N1 C4 103.5(17) . . ?
C5 N1 C6 115.5(18) . . ?
C5 N1 C7 107(2) . . ?
C6 N1 C4 121.3(18) . . ?
C7 N1 C4 107.0(18) . . ?
C7 N1 C6 101.8(17) . . ?
Na1 O7W Na3 131.9(5) . . ?
Na1 O8W Na2 85.7(3) . . ?
Na1 O9W Na2 86.4(3) . . ?
Na1 O10W Na2 84.6(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1505562'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C6 Mn5.5 O82 Sb2 W18.5, 2(Mn O6), 2(C4 H12 N), 12(O)'
_chemical_formula_sum            'C14 H92 Mn7.50 N2 O106 Sb2 W18.50'
_chemical_formula_weight         6041.67
_chemical_melting_point          ?
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'
Sb Sb -0.5866 1.5461 '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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5810(19)
_cell_length_b                   13.282(2)
_cell_length_c                   19.926(3)
_cell_angle_alpha                77.307(2)
_cell_angle_beta                 86.633(2)
_cell_angle_gamma                63.697(2)
_cell_volume                     2909.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.111
_shelx_estimated_absorpt_T_min   0.046
_exptl_absorpt_coefficient_mu    19.549
_exptl_absorpt_correction_T_max  0.1115
_exptl_absorpt_correction_T_min  0.093579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1158 before and 0.0315 after correction.
The Ratio of minimum to maximum transmission is 0.0936.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.449
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14896
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.752
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8478
_reflns_number_total             10234
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         3.032
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10234
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+17.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: W10(0.25) Mn1(0.75)
4.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
W1 W 0.59999(4) 0.15751(4) 0.76448(3) 0.02124(12) Uani 1 1 d . . . . .
W2 W 0.65627(4) -0.04717(4) 0.90902(2) 0.01794(12) Uani 1 1 d . . . . .
W3 W 0.56512(4) -0.08162(4) 0.76249(3) 0.02054(12) Uani 1 1 d . . . . .
W4 W 0.25364(4) 0.08959(4) 0.69325(3) 0.02165(12) Uani 1 1 d . . . . .
W5 W 0.30402(4) -0.11114(4) 0.83624(3) 0.01991(12) Uani 1 1 d . . . . .
W6 W 0.07248(4) 0.14020(4) 0.82525(3) 0.02164(12) Uani 1 1 d . . . . .
W7 W 0.10747(4) 0.39570(4) 0.82691(3) 0.02270(13) Uani 1 1 d . . . . .
W8 W 0.37322(4) 0.38363(4) 0.84109(3) 0.02144(12) Uani 1 1 d . . . . .
W9 W 0.29159(4) 0.35116(4) 0.69648(3) 0.02201(12) Uani 1 1 d . . . . .
Sb1 Sb 0.35163(6) 0.11814(6) 0.87424(4) 0.01539(17) Uani 1 1 d . . . . .
W10 W 0.4704(4) -0.2080(4) 0.9978(2) 0.0200(15) Uiso 0.25 1 d . . P A 1
Mn1 Mn 0.4823(4) -0.2047(5) 0.9960(3) 0.0157(18) Uiso 0.75 1 d . . P A 2
Mn2 Mn 0.05131(16) 0.23500(17) 0.98615(10) 0.0254(4) Uani 1 1 d . . . . .
Mn3 Mn 0.50801(18) 0.11998(19) 0.63460(10) 0.0314(5) Uani 1 1 d . . . . .
Mn4 Mn 0.99913(17) 0.18872(17) 0.26295(11) 0.0310(5) Uani 1 1 d . . . . .
O1W O 0.5633(13) -0.3345(12) 0.9430(8) 0.084(4) Uani 1 1 d . . . . .
O2W O 0.3767(11) -0.2853(13) 1.0467(6) 0.071(4) Uani 1 1 d . . . . .
O3W O -0.1282(9) 0.3470(11) 0.9385(7) 0.064(4) Uani 1 1 d . . . . .
O4W O -0.0030(11) 0.3611(10) 1.0512(6) 0.062(3) Uani 1 1 d . . . . .
O5W O -0.0317(13) 0.1337(15) 1.0479(7) 0.088(5) Uani 1 1 d . . . . .
O6W O 0.9590(10) 0.3214(9) 0.3222(5) 0.045(3) Uani 1 1 d . . . . .
O7W O 1.0982(8) 0.2641(8) 0.1950(5) 0.038(2) Uani 1 1 d . . . . .
O8W O 1.1518(8) 0.0779(9) 0.3347(5) 0.044(3) Uani 1 1 d . . . . .
O9W O 1.0583(9) 0.0608(9) 0.1995(6) 0.044(3) Uani 1 1 d . . . . .
O1 O 0.6869(8) 0.2097(8) 0.7142(5) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.7107(7) 0.0481(7) 0.8302(4) 0.0210(18) Uani 1 1 d . . . . .
O3 O 0.6243(7) 0.0308(7) 0.7170(4) 0.0257(19) Uani 1 1 d . . . . .
O4 O 0.5253(7) 0.2651(7) 0.8155(4) 0.0233(19) Uani 1 1 d . . . . .
O5 O 0.4553(7) 0.2278(7) 0.7030(4) 0.0234(19) Uani 1 1 d . . . . .
O6 O 0.5054(6) 0.0564(6) 0.8289(4) 0.0178(17) Uani 1 1 d . . . . .
O7 O 0.6055(8) 0.0714(8) 0.9485(5) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.7969(8) -0.1356(8) 0.9467(5) 0.032(2) Uani 1 1 d . . . . .
O9 O 0.5699(7) -0.1142(8) 0.9483(4) 0.028(2) Uani 1 1 d . . . . .
O10 O 0.6814(7) -0.1362(7) 0.8307(4) 0.0232(19) Uani 1 1 d . . . . .
O11 O 0.6337(8) -0.1789(8) 0.7117(5) 0.033(2) Uani 1 1 d . . . . .
O12 O 0.4679(7) -0.1356(7) 0.8111(4) 0.0235(19) Uani 1 1 d . . . . .
O13 O 0.4280(7) 0.0337(7) 0.7008(4) 0.0204(18) Uani 1 1 d . . . . .
O14 O 0.2333(8) 0.0907(8) 0.6093(5) 0.036(2) Uani 1 1 d . . . . .
O15 O 0.2824(7) -0.0638(7) 0.7337(5) 0.026(2) Uani 1 1 d . . . . .
O16 O 0.1011(7) 0.1383(7) 0.7233(5) 0.026(2) Uani 1 1 d . . . . .
O17 O 0.2456(7) 0.2393(7) 0.6825(4) 0.0222(18) Uani 1 1 d . . . . .
O18 O 0.2688(7) 0.0758(7) 0.8117(4) 0.0181(17) Uani 1 1 d . . . . .
O19 O 0.3152(8) -0.2465(8) 0.8430(5) 0.033(2) Uani 1 1 d . . . . .
O20 O 0.3400(8) -0.1111(8) 0.9214(4) 0.030(2) Uani 1 1 d . . . . .
O21 O 0.1379(7) -0.0275(7) 0.8374(4) 0.0233(19) Uani 1 1 d . . . . .
O22 O -0.0736(8) 0.1659(8) 0.8187(6) 0.039(2) Uani 1 1 d . . . . .
O23 O 0.0971(8) 0.1295(7) 0.9133(4) 0.029(2) Uani 1 1 d . . . . .
O24 O 0.0628(7) 0.2916(7) 0.7999(4) 0.0215(18) Uani 1 1 d . . . . .
O25 O -0.0282(8) 0.5125(8) 0.8220(5) 0.038(2) Uani 1 1 d . . . . .
O26 O 0.1272(8) 0.3235(7) 0.9140(4) 0.028(2) Uani 1 1 d . . . . .
O27 O 0.2053(7) 0.4723(7) 0.8415(5) 0.027(2) Uani 1 1 d . . . . .
O28 O 0.1417(7) 0.4380(7) 0.7268(5) 0.030(2) Uani 1 1 d . . . . .
O29 O 0.2951(6) 0.2734(6) 0.8124(4) 0.0162(17) Uani 1 1 d . . . . .
O30 O 0.4182(8) 0.4835(7) 0.8533(5) 0.035(2) Uani 1 1 d . . . . .
O31 O 0.3922(8) 0.2926(8) 0.9248(5) 0.031(2) Uani 1 1 d . . . . .
O32 O 0.3532(7) 0.4267(7) 0.7399(4) 0.027(2) Uani 1 1 d . . . . .
O33 O 0.2834(9) 0.4243(8) 0.6136(5) 0.036(2) Uani 1 1 d . . . . .
O34 O 0.3299(10) 0.2519(10) 0.5201(5) 0.053(3) Uani 1 1 d . . . . .
O35 O 0.6037(13) -0.0539(13) 0.5528(7) 0.081(4) Uani 1 1 d . . . . .
O36 O 0.6417(15) 0.2347(16) 0.5556(7) 0.100(6) Uani 1 1 d . . . . .
C1 C 0.3956(13) 0.2011(15) 0.5681(8) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.5656(14) 0.0144(14) 0.5857(8) 0.046(4) Uani 1 1 d . . . . .
C3 C 0.5911(15) 0.1905(16) 0.5888(9) 0.054(5) Uani 1 1 d . . . . .
C4 C 0.514(4) 0.710(4) 0.609(2) 0.186(16) Uani 1 1 d . U . . .
H4A H 0.4676 0.7891 0.6116 0.280 Uiso 1 1 calc R . . . .
H4B H 0.5941 0.6847 0.6255 0.280 Uiso 1 1 calc R . . . .
H4C H 0.5150 0.7036 0.5617 0.280 Uiso 1 1 calc R . . . .
C5 C 0.353(3) 0.660(3) 0.624(2) 0.178(16) Uani 1 1 d . U . . .
H5A H 0.2931 0.7335 0.6285 0.267 Uiso 1 1 calc R . . . .
H5B H 0.3572 0.6555 0.5759 0.267 Uiso 1 1 calc R . . . .
H5C H 0.3339 0.6005 0.6498 0.267 Uiso 1 1 calc R . . . .
C6 C 0.478(4) 0.644(3) 0.7189(19) 0.175(15) Uani 1 1 d . U . . .
H6A H 0.4252 0.7184 0.7271 0.262 Uiso 1 1 calc R . . . .
H6B H 0.4585 0.5867 0.7475 0.262 Uiso 1 1 calc R . . . .
H6C H 0.5583 0.6274 0.7296 0.262 Uiso 1 1 calc R . . . .
C7 C 0.542(4) 0.536(5) 0.638(3) 0.25(2) Uani 1 1 d . U . . .
H7A H 0.5174 0.4805 0.6637 0.368 Uiso 1 1 calc R . . . .
H7B H 0.5419 0.5357 0.5901 0.368 Uiso 1 1 calc R . . . .
H7C H 0.6210 0.5168 0.6540 0.368 Uiso 1 1 calc R . . . .
O10W O 0.8991(11) 0.1022(11) 0.3195(6) 0.062(3) Uani 1 1 d . . . . .
O11W O 0.8503(9) 0.3041(8) 0.1959(7) 0.061(4) Uani 1 1 d . . . . .
O12W O -0.1853(12) 0.5783(13) 0.9864(9) 0.093(5) Uani 1 1 d . . . . .
O13W O 0.3300(14) -0.4212(13) 0.9759(8) 0.094(5) Uani 1 1 d . . . . .
O14W O -0.1741(14) 0.6763(18) 0.6453(11) 0.127(8) Uani 1 1 d . . . . .
O15W O -0.1581(12) 0.0873(13) 0.9633(10) 0.099(6) Uani 1 1 d . . . . .
O16W O 0.8947(16) 0.194(3) 0.6492(8) 0.185(13) Uani 1 1 d . . . . .
O17W O 0.277(2) -0.367(2) 1.1746(15) 0.191(12) Uani 1 1 d . . . . .
N1 N 0.4660(18) 0.6431(18) 0.6482(9) 0.079(5) Uani 1 1 d . . . . .


_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
W1 Mn3 3.117(2) . ?
W1 O1 1.709(9) . ?
W1 O2 1.830(8) . ?
W1 O3 2.007(9) . ?
W1 O4 1.815(8) . ?
W1 O5 1.985(8) . ?
W1 O6 2.312(8) . ?
W2 O2 2.076(8) . ?
W2 O6 2.262(8) . ?
W2 O7 1.761(9) . ?
W2 O8 1.732(8) . ?
W2 O9 1.743(8) . ?
W2 O10 2.088(8) . ?
W3 Mn3 3.113(2) . ?
W3 O3 1.979(9) . ?
W3 O6 2.325(7) . ?
W3 O10 1.836(8) . ?
W3 O11 1.710(8) . ?
W3 O12 1.812(8) . ?
W3 O13 1.978(8) . ?
W4 O13 1.984(8) . ?
W4 O14 1.703(9) . ?
W4 O15 1.895(9) . ?
W4 O16 1.842(8) . ?
W4 O17 1.910(8) . ?
W4 O18 2.339(8) . ?
W5 O12 1.991(8) . ?
W5 O15 1.999(9) . ?
W5 O18 2.262(8) . ?
W5 O19 1.715(9) . ?
W5 O20 1.783(8) . ?
W5 O21 1.884(8) . ?
W6 O16 2.046(9) . ?
W6 O18 2.249(8) . ?
W6 O21 1.964(8) . ?
W6 O22 1.721(9) . ?
W6 O23 1.764(9) . ?
W6 O24 1.912(8) . ?
W7 O24 1.889(8) . ?
W7 O25 1.714(9) . ?
W7 O26 1.761(9) . ?
W7 O27 1.979(8) . ?
W7 O28 2.026(9) . ?
W7 O29 2.241(7) . ?
W8 O4 1.992(8) . ?
W8 O27 1.910(8) . ?
W8 O29 2.269(8) . ?
W8 O30 1.721(9) . ?
W8 O31 1.790(9) . ?
W8 O32 1.971(9) . ?
W9 O5 1.972(8) . ?
W9 O17 1.893(8) . ?
W9 O28 1.869(9) . ?
W9 O29 2.308(8) . ?
W9 O32 1.872(8) . ?
W9 O33 1.704(9) . ?
Sb1 O6 1.987(7) . ?
Sb1 O18 1.983(7) . ?
Sb1 O29 1.991(7) . ?
W10 O1W 2.072(14) . ?
W10 O2W 1.973(14) . ?
W10 O7 2.132(10) 2_657 ?
W10 O9 2.188(10) . ?
W10 O20 2.055(9) . ?
W10 O31 2.113(10) 2_657 ?
Mn1 O1W 2.059(15) . ?
Mn1 O2W 2.136(14) . ?
Mn1 O7 2.136(10) 2_657 ?
Mn1 O9 2.027(10) . ?
Mn1 O20 2.118(10) . ?
Mn1 O31 2.049(10) 2_657 ?
Mn2 O3W 2.206(10) . ?
Mn2 O4W 2.189(11) . ?
Mn2 O5W 2.188(13) . ?
Mn2 O8 2.115(9) 2_657 ?
Mn2 O23 2.117(9) . ?
Mn2 O26 2.110(9) . ?
Mn3 O3 2.033(8) . ?
Mn3 O5 2.063(9) . ?
Mn3 O13 2.066(8) . ?
Mn3 C1 1.777(15) . ?
Mn3 C2 1.749(16) . ?
Mn3 C3 1.784(19) . ?
Mn4 O6W 2.193(10) . ?
Mn4 O7W 2.168(10) . ?
Mn4 O8W 2.190(10) . ?
Mn4 O9W 2.180(10) . ?
Mn4 O10W 2.173(11) . ?
Mn4 O11W 2.119(10) . ?
O7 W10 2.132(10) 2_657 ?
O7 Mn1 2.136(10) 2_657 ?
O8 Mn2 2.115(9) 2_657 ?
O31 W10 2.113(10) 2_657 ?
O31 Mn1 2.049(10) 2_657 ?
O34 C1 1.170(17) . ?
O35 C2 1.149(18) . ?
O36 C3 1.14(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.38(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N1 1.44(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N1 1.43(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N1 1.37(5) . ?

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
O1 W1 Mn3 90.0(3) . . ?
O1 W1 O2 100.1(4) . . ?
O1 W1 O3 97.7(4) . . ?
O1 W1 O4 102.9(4) . . ?
O1 W1 O5 100.0(4) . . ?
O1 W1 O6 170.1(4) . . ?
O2 W1 Mn3 127.3(3) . . ?
O2 W1 O3 87.5(3) . . ?
O2 W1 O5 156.4(3) . . ?
O2 W1 O6 74.5(3) . . ?
O3 W1 Mn3 39.8(2) . . ?
O3 W1 O6 74.0(3) . . ?
O4 W1 Mn3 129.9(3) . . ?
O4 W1 O2 98.1(4) . . ?
O4 W1 O3 157.3(3) . . ?
O4 W1 O5 89.4(3) . . ?
O4 W1 O6 86.3(3) . . ?
O5 W1 Mn3 40.6(2) . . ?
O5 W1 O3 77.6(3) . . ?
O5 W1 O6 83.7(3) . . ?
O6 W1 Mn3 86.88(19) . . ?
O2 W2 O6 71.5(3) . . ?
O2 W2 O10 78.4(3) . . ?
O7 W2 O2 86.8(4) . . ?
O7 W2 O6 89.0(3) . . ?
O7 W2 O10 158.0(4) . . ?
O8 W2 O2 95.4(4) . . ?
O8 W2 O6 161.5(4) . . ?
O8 W2 O7 103.5(4) . . ?
O8 W2 O9 104.1(4) . . ?
O8 W2 O10 94.0(4) . . ?
O9 W2 O2 156.7(3) . . ?
O9 W2 O6 86.5(3) . . ?
O9 W2 O7 100.5(4) . . ?
O9 W2 O10 87.6(4) . . ?
O10 W2 O6 71.0(3) . . ?
O3 W3 Mn3 39.7(2) . . ?
O3 W3 O6 74.2(3) . . ?
O6 W3 Mn3 86.8(2) . . ?
O10 W3 Mn3 128.5(3) . . ?
O10 W3 O3 88.8(4) . . ?
O10 W3 O6 73.8(3) . . ?
O10 W3 O13 157.1(3) . . ?
O11 W3 Mn3 90.2(3) . . ?
O11 W3 O3 96.6(4) . . ?
O11 W3 O6 168.7(4) . . ?
O11 W3 O10 99.8(4) . . ?
O11 W3 O12 102.6(4) . . ?
O11 W3 O13 100.2(4) . . ?
O12 W3 Mn3 129.9(3) . . ?
O12 W3 O3 158.5(3) . . ?
O12 W3 O6 87.6(3) . . ?
O12 W3 O10 97.0(4) . . ?
O12 W3 O13 89.2(3) . . ?
O13 W3 Mn3 40.7(2) . . ?
O13 W3 O3 78.0(3) . . ?
O13 W3 O6 84.6(3) . . ?
O13 W4 O18 82.8(3) . . ?
O14 W4 O13 101.4(4) . . ?
O14 W4 O15 99.5(4) . . ?
O14 W4 O16 101.8(4) . . ?
O14 W4 O17 99.4(4) . . ?
O14 W4 O18 173.4(4) . . ?
O15 W4 O13 86.4(3) . . ?
O15 W4 O17 160.5(3) . . ?
O15 W4 O18 75.5(3) . . ?
O16 W4 O13 156.7(3) . . ?
O16 W4 O15 88.8(4) . . ?
O16 W4 O17 91.9(4) . . ?
O16 W4 O18 74.0(3) . . ?
O17 W4 O13 85.3(3) . . ?
O17 W4 O18 86.0(3) . . ?
O12 W5 O15 79.8(3) . . ?
O12 W5 O18 82.7(3) . . ?
O15 W5 O18 75.4(3) . . ?
O19 W5 O12 101.1(4) . . ?
O19 W5 O15 96.4(4) . . ?
O19 W5 O18 170.3(4) . . ?
O19 W5 O20 103.7(4) . . ?
O19 W5 O21 99.7(4) . . ?
O20 W5 O12 88.5(4) . . ?
O20 W5 O15 158.4(4) . . ?
O20 W5 O18 85.2(3) . . ?
O20 W5 O21 98.2(4) . . ?
O21 W5 O12 155.9(3) . . ?
O21 W5 O15 86.1(4) . . ?
O21 W5 O18 74.9(3) . . ?
O16 W6 O18 72.6(3) . . ?
O21 W6 O16 84.4(3) . . ?
O21 W6 O18 73.8(3) . . ?
O22 W6 O16 94.3(4) . . ?
O22 W6 O18 163.5(4) . . ?
O22 W6 O21 95.4(4) . . ?
O22 W6 O23 104.1(5) . . ?
O22 W6 O24 102.6(4) . . ?
O23 W6 O16 161.5(4) . . ?
O23 W6 O18 89.0(3) . . ?
O23 W6 O21 92.3(4) . . ?
O23 W6 O24 92.6(4) . . ?
O24 W6 O16 84.7(3) . . ?
O24 W6 O18 86.4(3) . . ?
O24 W6 O21 159.5(3) . . ?
O24 W7 O27 160.3(3) . . ?
O24 W7 O28 86.4(4) . . ?
O24 W7 O29 86.6(3) . . ?
O25 W7 O24 100.2(4) . . ?
O25 W7 O26 104.4(5) . . ?
O25 W7 O27 97.3(4) . . ?
O25 W7 O28 94.8(4) . . ?
O25 W7 O29 165.5(4) . . ?
O26 W7 O24 92.4(4) . . ?
O26 W7 O27 91.9(4) . . ?
O26 W7 O28 160.7(4) . . ?
O26 W7 O29 88.0(3) . . ?
O27 W7 O28 83.2(4) . . ?
O27 W7 O29 74.4(3) . . ?
O28 W7 O29 72.7(3) . . ?
O4 W8 O29 83.8(3) . . ?
O27 W8 O4 156.9(3) . . ?
O27 W8 O29 75.0(3) . . ?
O27 W8 O32 86.2(4) . . ?
O30 W8 O4 100.5(4) . . ?
O30 W8 O27 99.5(4) . . ?
O30 W8 O29 171.4(4) . . ?
O30 W8 O31 104.0(4) . . ?
O30 W8 O32 98.6(4) . . ?
O31 W8 O4 89.1(4) . . ?
O31 W8 O27 97.3(4) . . ?
O31 W8 O29 83.4(3) . . ?
O31 W8 O32 156.2(4) . . ?
O32 W8 O4 79.4(3) . . ?
O32 W8 O29 74.7(3) . . ?
O5 W9 O29 83.3(3) . . ?
O17 W9 O5 85.5(3) . . ?
O17 W9 O29 85.6(3) . . ?
O28 W9 O5 157.2(4) . . ?
O28 W9 O17 91.6(4) . . ?
O28 W9 O29 73.9(3) . . ?
O28 W9 O32 89.0(4) . . ?
O32 W9 O5 86.2(4) . . ?
O32 W9 O17 160.2(3) . . ?
O32 W9 O29 75.5(3) . . ?
O33 W9 O5 100.9(4) . . ?
O33 W9 O17 100.2(4) . . ?
O33 W9 O28 101.9(4) . . ?
O33 W9 O29 173.0(4) . . ?
O33 W9 O32 99.1(4) . . ?
O6 Sb1 O29 93.2(3) . . ?
O18 Sb1 O6 94.1(3) . . ?
O18 Sb1 O29 89.1(3) . . ?
O1W W10 O7 172.1(6) . 2_657 ?
O1W W10 O9 89.0(6) . . ?
O1W W10 O31 89.3(5) . 2_657 ?
O2W W10 O1W 94.8(7) . . ?
O2W W10 O7 92.6(5) . 2_657 ?
O2W W10 O9 176.1(5) . . ?
O2W W10 O20 92.3(5) . . ?
O2W W10 O31 92.4(5) . 2_657 ?
O7 W10 O9 83.6(4) 2_657 . ?
O20 W10 O1W 93.7(5) . . ?
O20 W10 O7 88.9(4) . 2_657 ?
O20 W10 O9 88.1(4) . . ?
O20 W10 O31 174.1(4) . 2_657 ?
O31 W10 O7 87.5(4) 2_657 2_657 ?
O31 W10 O9 86.9(4) 2_657 . ?
O1W Mn1 O2W 90.5(6) . . ?
O1W Mn1 O7 178.5(6) . 2_657 ?
O1W Mn1 O20 92.3(5) . . ?
O7 Mn1 O2W 88.1(5) 2_657 . ?
O9 Mn1 O1W 93.9(6) . . ?
O9 Mn1 O2W 174.7(5) . . ?
O9 Mn1 O7 87.5(4) . 2_657 ?
O9 Mn1 O20 90.8(4) . . ?
O9 Mn1 O31 93.0(4) . 2_657 ?
O20 Mn1 O2W 86.2(4) . . ?
O20 Mn1 O7 87.1(4) . 2_657 ?
O31 Mn1 O1W 91.5(5) 2_657 . ?
O31 Mn1 O2W 89.7(5) 2_657 . ?
O31 Mn1 O7 89.0(4) 2_657 2_657 ?
O31 Mn1 O20 174.4(5) 2_657 . ?
O4W Mn2 O3W 82.7(5) . . ?
O5W Mn2 O3W 85.0(5) . . ?
O5W Mn2 O4W 94.4(6) . . ?
O8 Mn2 O3W 166.6(4) 2_657 . ?
O8 Mn2 O4W 86.9(4) 2_657 . ?
O8 Mn2 O5W 87.5(5) 2_657 . ?
O8 Mn2 O23 98.0(3) 2_657 . ?
O23 Mn2 O3W 93.0(4) . . ?
O23 Mn2 O4W 173.3(4) . . ?
O23 Mn2 O5W 90.2(5) . . ?
O26 Mn2 O3W 92.1(4) . . ?
O26 Mn2 O4W 93.2(4) . . ?
O26 Mn2 O5W 171.4(5) . . ?
O26 Mn2 O8 96.9(4) . 2_657 ?
O26 Mn2 O23 81.8(3) . . ?
W3 Mn3 W1 66.20(4) . . ?
O3 Mn3 W1 39.2(2) . . ?
O3 Mn3 W3 38.5(2) . . ?
O3 Mn3 O5 75.3(3) . . ?
O3 Mn3 O13 74.9(3) . . ?
O5 Mn3 W1 38.7(2) . . ?
O5 Mn3 W3 86.7(2) . . ?
O5 Mn3 O13 83.7(3) . . ?
O13 Mn3 W1 87.3(2) . . ?
O13 Mn3 W3 38.6(2) . . ?
C1 Mn3 W1 138.2(5) . . ?
C1 Mn3 W3 138.5(5) . . ?
C1 Mn3 O3 174.6(5) . . ?
C1 Mn3 O5 100.9(6) . . ?
C1 Mn3 O13 101.1(6) . . ?
C1 Mn3 C3 87.2(7) . . ?
C2 Mn3 W1 134.2(5) . . ?
C2 Mn3 W3 86.4(6) . . ?
C2 Mn3 O3 97.0(6) . . ?
C2 Mn3 O5 172.2(6) . . ?
C2 Mn3 O13 93.1(6) . . ?
C2 Mn3 C1 86.6(7) . . ?
C2 Mn3 C3 90.7(9) . . ?
C3 Mn3 W1 84.3(5) . . ?
C3 Mn3 W3 133.8(5) . . ?
C3 Mn3 O3 96.7(6) . . ?
C3 Mn3 O5 91.5(7) . . ?
C3 Mn3 O13 171.1(6) . . ?
O7W Mn4 O6W 88.2(4) . . ?
O7W Mn4 O8W 93.3(4) . . ?
O7W Mn4 O9W 85.1(4) . . ?
O7W Mn4 O10W 172.0(4) . . ?
O8W Mn4 O6W 87.4(4) . . ?
O9W Mn4 O6W 172.7(4) . . ?
O9W Mn4 O8W 90.2(4) . . ?
O10W Mn4 O6W 99.3(5) . . ?
O10W Mn4 O8W 89.7(4) . . ?
O10W Mn4 O9W 87.6(4) . . ?
O11W Mn4 O6W 89.3(4) . . ?
O11W Mn4 O7W 85.9(4) . . ?
O11W Mn4 O8W 176.7(4) . . ?
O11W Mn4 O9W 93.0(5) . . ?
O11W Mn4 O10W 91.5(4) . . ?
W1 O2 W2 118.5(4) . . ?
W1 O3 Mn3 101.0(4) . . ?
W3 O3 W1 117.2(4) . . ?
W3 O3 Mn3 101.8(4) . . ?
W1 O4 W8 148.1(5) . . ?
W1 O5 Mn3 100.7(4) . . ?
W9 O5 W1 139.1(4) . . ?
W9 O5 Mn3 120.0(4) . . ?
W1 O6 W3 94.4(3) . . ?
W2 O6 W1 94.5(3) . . ?
W2 O6 W3 95.3(3) . . ?
Sb1 O6 W1 128.1(4) . . ?
Sb1 O6 W2 110.2(4) . . ?
Sb1 O6 W3 126.1(4) . . ?
W2 O7 W10 173.3(6) . 2_657 ?
W2 O7 Mn1 168.7(6) . 2_657 ?
W2 O8 Mn2 166.8(6) . 2_657 ?
W2 O9 W10 176.7(5) . . ?
W2 O9 Mn1 175.1(6) . . ?
W3 O10 W2 119.4(4) . . ?
W3 O12 W5 148.9(5) . . ?
W3 O13 W4 139.2(4) . . ?
W3 O13 Mn3 100.7(3) . . ?
W4 O13 Mn3 119.8(4) . . ?
W4 O15 W5 116.8(4) . . ?
W4 O16 W6 119.4(4) . . ?
W9 O17 W4 156.8(5) . . ?
W5 O18 W4 92.2(3) . . ?
W6 O18 W4 94.1(3) . . ?
W6 O18 W5 93.6(3) . . ?
Sb1 O18 W4 137.1(4) . . ?
Sb1 O18 W5 115.3(3) . . ?
Sb1 O18 W6 114.8(4) . . ?
W5 O20 W10 139.6(5) . . ?
W5 O20 Mn1 138.7(5) . . ?
W5 O21 W6 117.4(4) . . ?
W6 O23 Mn2 140.0(5) . . ?
W7 O24 W6 144.2(5) . . ?
W7 O26 Mn2 139.7(5) . . ?
W8 O27 W7 116.2(4) . . ?
W9 O28 W7 118.6(4) . . ?
W7 O29 W8 94.1(3) . . ?
W7 O29 W9 94.9(3) . . ?
W8 O29 W9 91.9(3) . . ?
Sb1 O29 W7 114.6(3) . . ?
Sb1 O29 W8 113.7(3) . . ?
Sb1 O29 W9 138.0(4) . . ?
W8 O31 W10 134.9(5) . 2_657 ?
W8 O31 Mn1 139.3(5) . 2_657 ?
W9 O32 W8 117.8(4) . . ?
O34 C1 Mn3 173.8(14) . . ?
O35 C2 Mn3 179.0(18) . . ?
O36 C3 Mn3 175.4(16) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
C4 N1 C5 116(3) . . ?
C4 N1 C6 109(3) . . ?
C6 N1 C5 118(3) . . ?
C7 N1 C4 102(3) . . ?
C7 N1 C5 103(3) . . ?
C7 N1 C6 108(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1505563'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'Bi2 C6 Mn5.5 O82 W18.5, 2(Mn O6), 2(C4 H12 N), 12(O)'
_chemical_formula_sum            'C14 H92 Bi2 Mn7.50 N2 O106 W18.50'
_chemical_formula_weight         6216.13
_chemical_melting_point          ?
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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.663(3)
_cell_length_b                   13.412(3)
_cell_length_c                   20.342(5)
_cell_angle_alpha                76.453(4)
_cell_angle_beta                 85.953(4)
_cell_angle_gamma                63.542(4)
_cell_volume                     3004.9(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.154
_shelx_estimated_absorpt_T_min   0.094
_exptl_absorpt_coefficient_mu    21.400
_exptl_absorpt_correction_T_max  0.1536
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1300 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.3965.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.435
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_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            15353
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6373
_reflns_number_total             10592
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         4.378
_refine_diff_density_min         -2.851
_refine_diff_density_rms         0.418
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         10592
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C4 = N1-C5 = N1-C6 = N1-C7
 1.47 with sigma of 0.01
 C4-C5 \\sim C4-C6 \\sim C4-C7 \\sim C5-C6 \\sim C5-C7 \\sim C6-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: W10(0.25) Mn1(0.75)
 Fixed Uiso: O16W(0.11258) O17W(0.14744)
5.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
W1 W 0.60418(8) 0.15482(9) 0.76742(5) 0.0296(3) Uani 1 1 d . . . . .
W2 W 0.65850(8) -0.04725(8) 0.91009(5) 0.0261(2) Uani 1 1 d . . . . .
W3 W 0.56870(8) -0.08212(9) 0.76809(5) 0.0286(3) Uani 1 1 d . . . . .
W4 W 0.25805(8) 0.09076(9) 0.69943(5) 0.0300(3) Uani 1 1 d . . . . .
W5 W 0.30496(8) -0.10848(8) 0.84038(5) 0.0275(2) Uani 1 1 d . . . . .
W6 W 0.07630(8) 0.14202(9) 0.82797(5) 0.0293(3) Uani 1 1 d . . . . .
W7 W 0.11244(8) 0.39535(8) 0.82789(6) 0.0311(3) Uani 1 1 d . . . . .
W8 W 0.37594(8) 0.38178(8) 0.84158(5) 0.0295(3) Uani 1 1 d . . . . .
W9 W 0.29676(9) 0.35028(9) 0.70034(5) 0.0307(3) Uani 1 1 d . . . . .
Bi1 Bi 0.35275(7) 0.11622(7) 0.88391(5) 0.0241(2) Uani 1 1 d . . . . .
W10 W 0.4742(7) -0.2034(7) 1.0029(4) 0.029(3) Uiso 0.25 1 d . . P A 1
Mn1 Mn 0.4773(8) -0.2066(8) 0.9929(5) 0.018(3) Uiso 0.75 1 d . . P A 2
Mn2 Mn 0.0510(3) 0.2377(3) 0.9855(2) 0.0345(10) Uani 1 1 d . . . . .
Mn3 Mn 0.5133(3) 0.1177(4) 0.6396(2) 0.0412(10) Uani 1 1 d . . . . .
Mn4 Mn 0.9918(3) 0.1889(3) 0.2566(2) 0.0404(10) Uani 1 1 d . . . . .
O1W O 0.566(2) -0.3333(19) 0.9487(11) 0.076(7) Uani 1 1 d . . . . .
O2W O 0.3790(16) -0.2862(18) 1.0453(10) 0.062(6) Uani 1 1 d . . . . .
O3W O -0.1267(14) 0.3504(19) 0.9355(10) 0.063(6) Uani 1 1 d . . . . .
O4W O -0.0058(16) 0.3607(17) 1.0510(10) 0.067(6) Uani 1 1 d . . . . .
O5W O -0.038(2) 0.141(3) 1.0436(12) 0.108(10) Uani 1 1 d . . . . .
O6W O 0.9490(17) 0.3169(16) 0.3171(10) 0.061(6) Uani 1 1 d . . . . .
O7W O 1.0907(14) 0.2636(15) 0.1905(9) 0.047(5) Uani 1 1 d . . . . .
O8W O 1.1431(14) 0.0748(17) 0.3268(10) 0.060(6) Uani 1 1 d . . . . .
O9W O 1.0514(13) 0.0628(14) 0.1941(9) 0.043(5) Uani 1 1 d . . . . .
O1 O 0.6928(13) 0.2065(15) 0.7180(8) 0.039(4) Uani 1 1 d . . . . .
O2 O 0.7171(13) 0.0461(14) 0.8331(8) 0.038(4) Uani 1 1 d . . . . .
O3 O 0.6268(12) 0.0322(13) 0.7213(8) 0.032(4) Uani 1 1 d . . . . .
O4 O 0.5282(12) 0.2639(12) 0.8171(8) 0.030(4) Uani 1 1 d . . . . .
O5 O 0.4625(12) 0.2261(13) 0.7067(8) 0.032(4) Uani 1 1 d . . . . .
O6 O 0.5113(11) 0.0565(12) 0.8308(7) 0.022(3) Uani 1 1 d . . . . .
O7 O 0.6090(14) 0.0716(14) 0.9489(8) 0.042(5) Uani 1 1 d . . . . .
O8 O 0.7987(14) -0.1367(14) 0.9476(9) 0.043(5) Uani 1 1 d . . . . .
O9 O 0.5677(14) -0.1125(16) 0.9526(9) 0.045(5) Uani 1 1 d . . . . .
O10 O 0.6864(13) -0.1374(13) 0.8350(8) 0.032(4) Uani 1 1 d . . . . .
O11 O 0.6361(14) -0.1774(14) 0.7176(8) 0.040(5) Uani 1 1 d . . . . .
O12 O 0.4693(12) -0.1334(13) 0.8165(7) 0.028(4) Uani 1 1 d . . . . .
O13 O 0.4304(12) 0.0329(14) 0.7062(8) 0.032(4) Uani 1 1 d . . . . .
O14 O 0.2382(15) 0.0886(14) 0.6188(9) 0.048(5) Uani 1 1 d . . . . .
O15 O 0.2880(13) -0.0625(14) 0.7415(9) 0.040(5) Uani 1 1 d . . . . .
O16 O 0.1034(14) 0.1373(15) 0.7299(8) 0.039(4) Uani 1 1 d . . . . .
O17 O 0.2520(13) 0.2371(13) 0.6881(8) 0.035(4) Uani 1 1 d . . . . .
O18 O 0.2694(12) 0.0775(13) 0.8128(8) 0.029(4) Uani 1 1 d . . . . .
O19 O 0.3184(13) -0.2428(14) 0.8494(9) 0.040(4) Uani 1 1 d . . . . .
O20 O 0.3408(13) -0.1030(13) 0.9227(8) 0.030(4) Uani 1 1 d . U . . .
O21 O 0.1361(12) -0.0263(13) 0.8402(8) 0.028(4) Uani 1 1 d . . . . .
O22 O -0.0719(14) 0.1678(15) 0.8248(9) 0.044(5) Uani 1 1 d . . . . .
O23 O 0.1045(13) 0.1307(13) 0.9143(9) 0.039(4) Uani 1 1 d . . . . .
O24 O 0.0671(12) 0.2929(13) 0.8032(8) 0.033(4) Uani 1 1 d . . . . .
O25 O -0.0227(14) 0.5128(14) 0.8241(9) 0.047(5) Uani 1 1 d . . . . .
O26 O 0.1345(13) 0.3205(14) 0.9125(8) 0.036(4) Uani 1 1 d . . . . .
O27 O 0.2086(13) 0.4721(14) 0.8428(9) 0.040(5) Uani 1 1 d . . . . .
O28 O 0.1455(14) 0.4375(13) 0.7290(9) 0.041(5) Uani 1 1 d . . . . .
O29 O 0.2963(11) 0.2760(11) 0.8139(7) 0.020(3) Uani 1 1 d . U . . .
O30 O 0.4200(15) 0.4779(16) 0.8540(10) 0.053(5) Uani 1 1 d . . . . .
O31 O 0.3937(14) 0.2866(14) 0.9237(8) 0.038(4) Uani 1 1 d . . . . .
O32 O 0.3597(12) 0.4245(13) 0.7449(9) 0.037(4) Uani 1 1 d . . . . .
O33 O 0.2909(14) 0.4201(13) 0.6193(9) 0.040(5) Uani 1 1 d . . . . .
O34 O 0.3358(17) 0.247(2) 0.5287(12) 0.078(7) Uani 1 1 d . . . . .
O35 O 0.600(2) -0.056(2) 0.5604(11) 0.088(8) Uani 1 1 d . . . . .
O36 O 0.649(3) 0.222(3) 0.5630(14) 0.111(10) Uani 1 1 d . . . . .
C1 C 0.400(3) 0.201(2) 0.5737(15) 0.046(7) Uani 1 1 d . U . . .
C2 C 0.564(2) 0.010(3) 0.5949(15) 0.050(8) Uani 1 1 d . U . . .
C3 C 0.598(3) 0.178(3) 0.5928(16) 0.061(10) Uani 1 1 d . . . . .
C4 C 0.512(5) 0.725(4) 0.611(2) 0.24(4) Uani 1 1 d D U . . .
H4A H 0.5891 0.7103 0.6271 0.359 Uiso 1 1 calc R . . . .
H4B H 0.5161 0.7174 0.5656 0.359 Uiso 1 1 calc R . . . .
H4C H 0.4571 0.8020 0.6136 0.359 Uiso 1 1 calc R . . . .
C5 C 0.357(3) 0.667(5) 0.631(3) 0.24(4) Uani 1 1 d D U . . .
H5A H 0.3329 0.6132 0.6593 0.363 Uiso 1 1 calc R . . . .
H5B H 0.3017 0.7431 0.6331 0.363 Uiso 1 1 calc R . . . .
H5C H 0.3607 0.6586 0.5851 0.363 Uiso 1 1 calc R . . . .
C6 C 0.468(4) 0.657(4) 0.7246(16) 0.17(2) Uani 1 1 d D U . . .
H6A H 0.4428 0.6037 0.7527 0.254 Uiso 1 1 calc R . . . .
H6B H 0.5441 0.6422 0.7405 0.254 Uiso 1 1 calc R . . . .
H6C H 0.4120 0.7335 0.7265 0.254 Uiso 1 1 calc R . . . .
C7 C 0.560(4) 0.527(3) 0.652(3) 0.31(5) Uani 1 1 d D U . . .
H7A H 0.5348 0.4739 0.6799 0.470 Uiso 1 1 calc R . . . .
H7B H 0.5641 0.5186 0.6060 0.470 Uiso 1 1 calc R . . . .
H7C H 0.6360 0.5125 0.6677 0.470 Uiso 1 1 calc R . . . .
O10W O 0.8874(17) 0.1063(19) 0.3125(10) 0.064(6) Uani 1 1 d . . . . .
O11W O 0.8427(16) 0.3051(17) 0.1877(11) 0.066(6) Uani 1 1 d . . . . .
O12W O -0.187(2) 0.577(2) 0.9864(13) 0.096(9) Uani 1 1 d . . . . .
O13W O 0.333(2) -0.424(2) 0.9791(13) 0.092(9) Uani 1 1 d . . . . .
O14W O -0.169(2) 0.692(3) 0.6482(16) 0.128(13) Uani 1 1 d . . . . .
O15W O -0.158(2) 0.089(2) 0.9591(17) 0.120(12) Uani 1 1 d . . . . .
O16W O 0.901(2) 0.187(2) 0.6531(15) 0.113 Uiso 1 1 d . . . . .
O17W O 0.269(3) -0.352(3) 1.1704(18) 0.147 Uiso 1 1 d . . . . .
N1 N 0.474(3) 0.644(2) 0.6545(15) 0.125(13) Uani 1 1 d D . . . .


_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
W1 Mn3 3.141(4) . ?
W1 O1 1.720(15) . ?
W1 O2 1.859(17) . ?
W1 O3 1.982(16) . ?
W1 O4 1.842(14) . ?
W1 O5 1.972(15) . ?
W1 O6 2.271(14) . ?
W2 O2 2.077(16) . ?
W2 O6 2.252(14) . ?
W2 O7 1.785(16) . ?
W2 O8 1.743(16) . ?
W2 O9 1.799(17) . ?
W2 O10 2.080(14) . ?
W3 Mn3 3.132(4) . ?
W3 O3 2.005(16) . ?
W3 O6 2.322(14) . ?
W3 O10 1.858(15) . ?
W3 O11 1.714(15) . ?
W3 O12 1.818(14) . ?
W3 O13 2.007(15) . ?
W4 O13 1.966(14) . ?
W4 O14 1.685(18) . ?
W4 O15 1.905(17) . ?
W4 O16 1.878(16) . ?
W4 O17 1.889(16) . ?
W4 O18 2.280(16) . ?
W5 O12 1.999(14) . ?
W5 O15 1.958(18) . ?
W5 O18 2.262(15) . ?
W5 O19 1.699(16) . ?
W5 O20 1.792(14) . ?
W5 O21 1.920(14) . ?
W6 O16 2.011(16) . ?
W6 O18 2.226(13) . ?
W6 O21 1.992(15) . ?
W6 O22 1.754(15) . ?
W6 O23 1.775(17) . ?
W6 O24 1.919(15) . ?
W7 O24 1.880(15) . ?
W7 O25 1.725(15) . ?
W7 O26 1.749(16) . ?
W7 O27 1.986(15) . ?
W7 O28 2.025(18) . ?
W7 O29 2.205(13) . ?
W8 O4 1.995(14) . ?
W8 O27 1.918(15) . ?
W8 O29 2.253(13) . ?
W8 O30 1.688(17) . ?
W8 O31 1.807(17) . ?
W8 O32 1.913(18) . ?
W9 O5 2.005(14) . ?
W9 O17 1.911(16) . ?
W9 O28 1.883(16) . ?
W9 O29 2.293(14) . ?
W9 O32 1.919(15) . ?
W9 O33 1.682(18) . ?
Bi1 O6 2.122(13) . ?
Bi1 O18 2.130(15) . ?
Bi1 O29 2.116(14) . ?
W10 O1W 2.12(2) . ?
W10 O2W 2.01(2) . ?
W10 O7 2.050(18) 2_657 ?
W10 O9 2.114(19) . ?
W10 O20 2.159(17) . ?
W10 O31 2.046(19) 2_657 ?
Mn1 O1W 1.96(2) . ?
Mn1 O2W 2.07(2) . ?
Mn1 O7 2.222(18) 2_657 ?
Mn1 O9 2.061(19) . ?
Mn1 O20 2.058(17) . ?
Mn1 O31 2.163(19) 2_657 ?
Mn2 O3W 2.226(17) . ?
Mn2 O4W 2.202(19) . ?
Mn2 O5W 2.18(2) . ?
Mn2 O8 2.125(17) 2_657 ?
Mn2 O23 2.141(16) . ?
Mn2 O26 2.147(17) . ?
Mn3 O3 2.030(16) . ?
Mn3 O5 2.089(15) . ?
Mn3 O13 2.091(16) . ?
Mn3 C1 1.80(3) . ?
Mn3 C2 1.74(3) . ?
Mn3 C3 1.73(3) . ?
Mn4 O6W 2.196(18) . ?
Mn4 O7W 2.151(18) . ?
Mn4 O8W 2.191(18) . ?
Mn4 O9W 2.187(16) . ?
Mn4 O10W 2.183(17) . ?
Mn4 O11W 2.17(2) . ?
O7 W10 2.050(18) 2_657 ?
O7 Mn1 2.222(18) 2_657 ?
O8 Mn2 2.125(17) 2_657 ?
O31 W10 2.046(19) 2_657 ?
O31 Mn1 2.163(19) 2_657 ?
O34 C1 1.13(3) . ?
O35 C2 1.17(3) . ?
O36 C3 1.12(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.466(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N1 1.467(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N1 1.470(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N1 1.467(10) . ?

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
O1 W1 Mn3 90.6(6) . . ?
O1 W1 O2 98.5(7) . . ?
O1 W1 O3 97.9(7) . . ?
O1 W1 O4 102.4(7) . . ?
O1 W1 O5 99.9(7) . . ?
O1 W1 O6 170.1(7) . . ?
O2 W1 Mn3 128.1(5) . . ?
O2 W1 O3 89.1(7) . . ?
O2 W1 O5 158.4(7) . . ?
O2 W1 O6 75.5(6) . . ?
O3 W1 Mn3 39.0(4) . . ?
O3 W1 O6 74.4(6) . . ?
O4 W1 Mn3 129.8(5) . . ?
O4 W1 O2 98.0(7) . . ?
O4 W1 O3 157.2(6) . . ?
O4 W1 O5 89.1(6) . . ?
O4 W1 O6 86.4(6) . . ?
O5 W1 Mn3 40.7(4) . . ?
O5 W1 O3 77.2(6) . . ?
O5 W1 O6 84.6(6) . . ?
O6 W1 Mn3 87.1(4) . . ?
O2 W2 O6 72.1(6) . . ?
O2 W2 O10 79.2(6) . . ?
O7 W2 O2 86.4(7) . . ?
O7 W2 O6 89.7(6) . . ?
O7 W2 O9 99.0(8) . . ?
O7 W2 O10 159.3(7) . . ?
O8 W2 O2 94.4(7) . . ?
O8 W2 O6 161.0(7) . . ?
O8 W2 O7 103.0(8) . . ?
O8 W2 O9 104.1(8) . . ?
O8 W2 O10 93.0(7) . . ?
O9 W2 O2 158.9(7) . . ?
O9 W2 O6 87.5(7) . . ?
O9 W2 O10 89.6(7) . . ?
O10 W2 O6 71.8(5) . . ?
O3 W3 Mn3 39.4(4) . . ?
O3 W3 O6 72.8(6) . . ?
O3 W3 O13 78.0(6) . . ?
O6 W3 Mn3 86.5(4) . . ?
O10 W3 Mn3 128.4(5) . . ?
O10 W3 O3 89.0(7) . . ?
O10 W3 O6 74.1(6) . . ?
O10 W3 O13 157.9(6) . . ?
O11 W3 Mn3 88.8(6) . . ?
O11 W3 O3 96.4(7) . . ?
O11 W3 O6 167.7(7) . . ?
O11 W3 O10 100.2(7) . . ?
O11 W3 O12 103.6(8) . . ?
O11 W3 O13 98.9(7) . . ?
O12 W3 Mn3 129.2(5) . . ?
O12 W3 O3 157.2(6) . . ?
O12 W3 O6 88.2(6) . . ?
O12 W3 O10 98.1(7) . . ?
O12 W3 O13 88.0(6) . . ?
O13 W3 Mn3 41.2(4) . . ?
O13 W3 O6 85.0(6) . . ?
O13 W4 O18 83.9(5) . . ?
O14 W4 O13 101.4(7) . . ?
O14 W4 O15 98.8(8) . . ?
O14 W4 O16 101.2(8) . . ?
O14 W4 O17 101.2(8) . . ?
O14 W4 O18 171.3(7) . . ?
O15 W4 O13 85.0(7) . . ?
O15 W4 O18 74.5(6) . . ?
O16 W4 O13 157.2(6) . . ?
O16 W4 O15 88.0(7) . . ?
O16 W4 O17 93.6(7) . . ?
O16 W4 O18 73.3(6) . . ?
O17 W4 O13 85.7(7) . . ?
O17 W4 O15 159.3(7) . . ?
O17 W4 O18 86.1(6) . . ?
O12 W5 O18 82.7(6) . . ?
O15 W5 O12 79.3(6) . . ?
O15 W5 O18 74.0(6) . . ?
O19 W5 O12 100.5(7) . . ?
O19 W5 O15 97.7(7) . . ?
O19 W5 O18 170.6(7) . . ?
O19 W5 O20 105.0(8) . . ?
O19 W5 O21 99.4(7) . . ?
O20 W5 O12 86.8(6) . . ?
O20 W5 O15 155.2(7) . . ?
O20 W5 O18 84.0(6) . . ?
O20 W5 O21 99.4(6) . . ?
O21 W5 O12 156.9(7) . . ?
O21 W5 O15 86.4(6) . . ?
O21 W5 O18 75.9(6) . . ?
O16 W6 O18 72.2(6) . . ?
O21 W6 O16 83.0(7) . . ?
O21 W6 O18 75.4(6) . . ?
O22 W6 O16 95.4(7) . . ?
O22 W6 O18 163.9(6) . . ?
O22 W6 O21 93.2(7) . . ?
O22 W6 O23 103.8(8) . . ?
O22 W6 O24 103.1(7) . . ?
O23 W6 O16 160.6(7) . . ?
O23 W6 O18 88.4(6) . . ?
O23 W6 O21 93.2(7) . . ?
O23 W6 O24 91.3(7) . . ?
O24 W6 O16 86.8(7) . . ?
O24 W6 O18 86.8(6) . . ?
O24 W6 O21 161.5(6) . . ?
O24 W7 O27 161.7(6) . . ?
O24 W7 O28 86.4(7) . . ?
O24 W7 O29 87.3(5) . . ?
O25 W7 O24 100.6(7) . . ?
O25 W7 O26 105.1(8) . . ?
O25 W7 O27 96.2(7) . . ?
O25 W7 O28 95.3(8) . . ?
O25 W7 O29 165.6(7) . . ?
O26 W7 O24 91.3(7) . . ?
O26 W7 O27 91.5(7) . . ?
O26 W7 O28 159.6(6) . . ?
O26 W7 O29 86.6(6) . . ?
O27 W7 O28 84.7(7) . . ?
O27 W7 O29 74.9(5) . . ?
O28 W7 O29 73.0(6) . . ?
O4 W8 O29 84.9(5) . . ?
O27 W8 O4 158.2(6) . . ?
O27 W8 O29 75.0(6) . . ?
O30 W8 O4 100.3(7) . . ?
O30 W8 O27 98.7(7) . . ?
O30 W8 O29 171.3(7) . . ?
O30 W8 O31 104.9(8) . . ?
O30 W8 O32 98.7(8) . . ?
O31 W8 O4 88.2(7) . . ?
O31 W8 O27 97.3(7) . . ?
O31 W8 O29 82.1(6) . . ?
O31 W8 O32 154.8(7) . . ?
O32 W8 O4 79.2(6) . . ?
O32 W8 O27 87.4(7) . . ?
O32 W8 O29 75.2(6) . . ?
O5 W9 O29 84.6(5) . . ?
O17 W9 O5 85.3(6) . . ?
O17 W9 O29 85.5(6) . . ?
O17 W9 O32 158.4(7) . . ?
O28 W9 O5 158.1(7) . . ?
O28 W9 O17 91.6(7) . . ?
O28 W9 O29 73.5(6) . . ?
O28 W9 O32 89.6(6) . . ?
O32 W9 O5 85.7(6) . . ?
O32 W9 O29 74.2(6) . . ?
O33 W9 O5 99.8(7) . . ?
O33 W9 O17 100.0(7) . . ?
O33 W9 O28 102.1(7) . . ?
O33 W9 O29 173.2(6) . . ?
O33 W9 O32 100.8(8) . . ?
O6 Bi1 O18 89.4(5) . . ?
O29 Bi1 O6 88.3(5) . . ?
O29 Bi1 O18 83.8(6) . . ?
O1W W10 O20 92.3(8) . . ?
O2W W10 O1W 89.4(9) . . ?
O2W W10 O7 94.5(8) . 2_657 ?
O2W W10 O9 176.4(9) . . ?
O2W W10 O20 90.3(8) . . ?
O2W W10 O31 95.0(8) . 2_657 ?
O7 W10 O1W 176.0(9) 2_657 . ?
O7 W10 O9 86.3(8) 2_657 . ?
O7 W10 O20 86.9(7) 2_657 . ?
O9 W10 O1W 89.8(8) . . ?
O9 W10 O20 86.2(7) . . ?
O31 W10 O1W 89.5(8) 2_657 . ?
O31 W10 O7 90.8(7) 2_657 2_657 ?
O31 W10 O9 88.5(7) 2_657 . ?
O31 W10 O20 174.4(8) 2_657 . ?
O1W Mn1 O2W 92.4(9) . . ?
O1W Mn1 O7 174.2(9) . 2_657 ?
O1W Mn1 O9 96.2(9) . . ?
O1W Mn1 O20 100.7(9) . . ?
O1W Mn1 O31 90.8(8) . 2_657 ?
O2W Mn1 O7 87.8(8) . 2_657 ?
O2W Mn1 O31 89.7(8) . 2_657 ?
O9 Mn1 O2W 170.7(9) . . ?
O9 Mn1 O7 83.3(7) . 2_657 ?
O9 Mn1 O31 86.8(7) . 2_657 ?
O20 Mn1 O2W 91.4(8) . . ?
O20 Mn1 O7 85.1(6) . 2_657 ?
O20 Mn1 O9 90.3(8) . . ?
O20 Mn1 O31 168.4(7) . 2_657 ?
O31 Mn1 O7 83.4(6) 2_657 2_657 ?
O4W Mn2 O3W 83.7(7) . . ?
O5W Mn2 O3W 83.7(9) . . ?
O5W Mn2 O4W 93.4(10) . . ?
O8 Mn2 O3W 167.8(7) 2_657 . ?
O8 Mn2 O4W 86.9(7) 2_657 . ?
O8 Mn2 O5W 89.2(8) 2_657 . ?
O8 Mn2 O23 96.2(6) 2_657 . ?
O8 Mn2 O26 96.0(6) 2_657 . ?
O23 Mn2 O3W 93.8(6) . . ?
O23 Mn2 O4W 174.8(8) . . ?
O23 Mn2 O5W 90.8(9) . . ?
O23 Mn2 O26 79.0(6) . . ?
O26 Mn2 O3W 92.7(7) . . ?
O26 Mn2 O4W 96.5(8) . . ?
O26 Mn2 O5W 169.0(8) . . ?
W3 Mn3 W1 65.61(9) . . ?
O3 Mn3 W1 37.9(4) . . ?
O3 Mn3 W3 38.8(5) . . ?
O3 Mn3 O5 73.6(6) . . ?
O3 Mn3 O13 75.5(6) . . ?
O5 Mn3 W1 38.0(4) . . ?
O5 Mn3 W3 86.3(5) . . ?
O5 Mn3 O13 84.1(6) . . ?
O13 Mn3 W1 87.3(4) . . ?
O13 Mn3 W3 39.2(4) . . ?
C1 Mn3 W1 137.4(9) . . ?
C1 Mn3 W3 138.9(9) . . ?
C1 Mn3 O3 173.4(10) . . ?
C1 Mn3 O5 100.8(10) . . ?
C1 Mn3 O13 100.8(10) . . ?
C2 Mn3 W1 135.1(10) . . ?
C2 Mn3 W3 84.9(10) . . ?
C2 Mn3 O3 98.4(11) . . ?
C2 Mn3 O5 171.0(11) . . ?
C2 Mn3 O13 90.1(11) . . ?
C2 Mn3 C1 87.0(13) . . ?
C3 Mn3 W1 86.7(11) . . ?
C3 Mn3 W3 133.0(11) . . ?
C3 Mn3 O3 96.5(12) . . ?
C3 Mn3 O5 94.4(12) . . ?
C3 Mn3 O13 172.0(12) . . ?
C3 Mn3 C1 87.2(14) . . ?
C3 Mn3 C2 90.4(15) . . ?
O7W Mn4 O6W 89.9(7) . . ?
O7W Mn4 O8W 93.5(7) . . ?
O7W Mn4 O9W 85.0(6) . . ?
O7W Mn4 O10W 172.6(7) . . ?
O7W Mn4 O11W 85.8(8) . . ?
O8W Mn4 O6W 88.0(8) . . ?
O9W Mn4 O6W 174.1(7) . . ?
O9W Mn4 O8W 89.4(7) . . ?
O10W Mn4 O6W 96.6(8) . . ?
O10W Mn4 O8W 90.2(8) . . ?
O10W Mn4 O9W 88.7(7) . . ?
O11W Mn4 O6W 90.8(8) . . ?
O11W Mn4 O8W 178.6(8) . . ?
O11W Mn4 O9W 91.8(7) . . ?
O11W Mn4 O10W 90.6(8) . . ?
W1 O2 W2 116.2(8) . . ?
W1 O3 W3 117.0(7) . . ?
W1 O3 Mn3 103.1(7) . . ?
W3 O3 Mn3 101.8(7) . . ?
W1 O4 W8 147.8(8) . . ?
W1 O5 W9 139.0(8) . . ?
W1 O5 Mn3 101.3(6) . . ?
W9 O5 Mn3 119.3(8) . . ?
W1 O6 W3 95.5(5) . . ?
W2 O6 W1 95.3(5) . . ?
W2 O6 W3 95.3(5) . . ?
Bi1 O6 W1 129.9(6) . . ?
Bi1 O6 W2 106.3(6) . . ?
Bi1 O6 W3 125.8(6) . . ?
W2 O7 W10 169.8(11) . 2_657 ?
W2 O7 Mn1 168.7(10) . 2_657 ?
W2 O8 Mn2 166.6(10) . 2_657 ?
W2 O9 W10 174.9(11) . . ?
W2 O9 Mn1 171.0(11) . . ?
W3 O10 W2 118.1(7) . . ?
W3 O12 W5 149.5(9) . . ?
W3 O13 Mn3 99.6(6) . . ?
W4 O13 W3 139.9(8) . . ?
W4 O13 Mn3 119.9(8) . . ?
W4 O15 W5 117.9(8) . . ?
W4 O16 W6 118.6(7) . . ?
W4 O17 W9 157.9(10) . . ?
W5 O18 W4 93.5(5) . . ?
W6 O18 W4 95.9(6) . . ?
W6 O18 W5 94.0(5) . . ?
Bi1 O18 W4 140.6(7) . . ?
Bi1 O18 W5 111.5(7) . . ?
Bi1 O18 W6 111.5(6) . . ?
W5 O20 W10 139.3(8) . . ?
W5 O20 Mn1 134.3(8) . . ?
W5 O21 W6 114.1(7) . . ?
W6 O23 Mn2 138.6(9) . . ?
W7 O24 W6 145.1(10) . . ?
W7 O26 Mn2 138.6(8) . . ?
W8 O27 W7 114.7(7) . . ?
W9 O28 W7 117.5(8) . . ?
W7 O29 W8 95.0(5) . . ?
W7 O29 W9 95.9(5) . . ?
W8 O29 W9 92.5(5) . . ?
Bi1 O29 W7 112.5(6) . . ?
Bi1 O29 W8 111.0(6) . . ?
Bi1 O29 W9 140.3(6) . . ?
W8 O31 W10 134.0(9) . 2_657 ?
W8 O31 Mn1 136.3(9) . 2_657 ?
W8 O32 W9 118.0(8) . . ?
O34 C1 Mn3 174(3) . . ?
O35 C2 Mn3 174(3) . . ?
O36 C3 Mn3 176(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
C4 N1 C5 109.8(11) . . ?
C4 N1 C6 109.6(10) . . ?
C4 N1 C7 109.4(10) . . ?
C5 N1 C6 108.8(10) . . ?
C5 N1 C7 109.7(10) . . ?
C7 N1 C6 109.4(10) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
