# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# 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. 
# 
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data_85
_database_code_depnum_ccdc_archive 'CCDC 2020091'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_85                  
;
PROBLEM: Short Inter D...A Contact  O1       ..O3       .       2.38 Ang.
RESPONSE: H-bond
;
_vrf_PLAT430_85_2                
;
PROBLEM: Short Inter D...A Contact  O3       ..O2       .       2.54 Ang.
RESPONSE: H-bond
;
# Added during the CSD deposition process: Thursday 30 July 2020 08:36 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 Cl14 N4 O4 W6'
_chemical_formula_weight         1893.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.6059(3)
_cell_length_b                   10.3846(3)
_cell_length_c                   17.1139(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.9480(10)
_cell_angle_gamma                90
_cell_volume                     1871.05(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    9376
_cell_measurement_theta_min      2.7551
_cell_measurement_theta_max      30.4766

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    19.396
_shelx_estimated_absorpt_T_min   0.212
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            49924
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5693
_reflns_number_gt                5204
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+6.1393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5693
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0429
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9385(4) 0.7054(5) 0.3550(2) 0.0359(10) Uani 1 1 d . . . . .
H1 H 0.988780 0.688304 0.403677 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9934(5) 0.4932(5) 0.3156(3) 0.0418(11) Uani 1 1 d . . . . .
H6A H 1.066475 0.492162 0.285588 0.063 Uiso 1 1 calc R U . . .
H6B H 0.936661 0.421370 0.298698 0.063 Uiso 1 1 calc R U . . .
H6C H 1.023077 0.484651 0.371838 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7232(5) 1.0165(5) 0.6146(3) 0.0456(12) Uani 1 1 d . . . . .
H10A H 0.657119 1.033294 0.570677 0.068 Uiso 1 1 calc R U . . .
H10B H 0.750373 1.098047 0.640193 0.068 Uiso 1 1 calc R U . . .
H10C H 0.689420 0.959752 0.652835 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8475(5) 0.6305(5) 0.2265(2) 0.0415(11) Uani 1 1 d . . . . .
H5A H 0.779718 0.692616 0.232514 0.062 Uiso 1 1 calc R U . . .
H5B H 0.809858 0.547771 0.208781 0.062 Uiso 1 1 calc R U . . .
H5C H 0.900229 0.662745 0.187515 0.062 Uiso 1 1 calc R U . . .
C9 C 0.9307(5) 0.9092(5) 0.6442(3) 0.0435(11) Uani 1 1 d . . . . .
H9A H 0.999076 0.872127 0.617672 0.065 Uiso 1 1 calc R U . . .
H9B H 0.896626 0.843236 0.676811 0.065 Uiso 1 1 calc R U . . .
H9C H 0.964184 0.981106 0.677591 0.065 Uiso 1 1 calc R U . . .
N1 N 0.8300(4) 0.9557(3) 0.5856(2) 0.0360(8) Uani 1 1 d . . . . .
N2 N 0.9256(4) 0.6134(4) 0.3018(2) 0.0337(8) Uani 1 1 d . . . . .
O3 O 0.8882(3) 0.8147(3) 0.34505(18) 0.0401(7) Uani 1 1 d . . . . .
Cl1 Cl 0.84951(10) 0.31702(12) 0.46491(6) 0.0383(2) Uani 1 1 d . . . . .
Cl2 Cl 0.75740(9) 0.63529(9) 0.51191(5) 0.02670(18) Uani 1 1 d . . . . .
Cl3 Cl 0.68393(9) 0.37572(9) 0.62958(5) 0.02343(17) Uani 1 1 d . . . . .
Cl6 Cl 0.67524(10) 0.69411(10) 0.70483(5) 0.0323(2) Uani 1 1 d . . . . .
Cl5 Cl 0.60858(9) 0.47914(10) 0.34300(5) 0.02777(19) Uani 1 1 d . . . . .
Cl4 Cl 0.58162(11) 0.81990(12) 0.35898(7) 0.0425(3) Uani 1 1 d . . . . .
Cl7 Cl 0.46696(9) 0.78465(9) 0.53936(5) 0.02608(18) Uani 1 1 d . . . . .
W2 W 0.65204(2) 0.42268(2) 0.48548(2) 0.01868(4) Uani 1 1 d . . . . .
W1 W 0.53813(2) 0.63713(2) 0.43842(2) 0.01923(4) Uani 1 1 d . . . . .
W3 W 0.57789(2) 0.58300(2) 0.58839(2) 0.01820(4) Uani 1 1 d . . . . .
C11 C 0.8811(14) 0.9153(13) 0.5204(8) 0.028(3) Uiso 0.3 1 d . . P A 1
H11 H 0.959016 0.869417 0.523127 0.033 Uiso 0.3 1 calc R U P A 1
O2 O 0.8187(10) 0.9431(10) 0.4587(6) 0.032(2) Uiso 0.3 1 d . . P A 1
C3 C 0.8201(6) 0.9508(6) 0.5072(3) 0.0257(11) Uiso 0.7 1 d . . P A 2
H3 H 0.746855 0.983768 0.476180 0.031 Uiso 0.7 1 calc R U P A 2
O1 O 0.9109(4) 0.9010(4) 0.4745(3) 0.0322(9) Uiso 0.7 1 d . . P A 2


_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
C1 O3 1.256(6) . ?
C1 N2 1.316(6) . ?
C1 H1 0.9500 . ?
C6 N2 1.446(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 N1 1.437(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 N2 1.456(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 N1 1.456(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N1 C3 1.334(7) . ?
N1 C11 1.365(14) . ?
Cl1 W2 2.4274(10) . ?
Cl2 W2 2.4911(9) . ?
Cl2 W3 2.4972(9) . ?
Cl2 W1 2.5066(9) . ?
Cl3 W3 2.4907(9) . ?
Cl3 W2 2.4964(8) . ?
Cl3 W1 2.5011(9) 3_666 ?
Cl6 W3 2.4230(9) . ?
Cl5 W1 2.4923(9) . ?
Cl5 W2 2.4960(8) . ?
Cl5 W3 2.5037(9) 3_666 ?
Cl4 W1 2.4115(10) . ?
Cl7 W1 2.4933(9) . ?
Cl7 W3 2.4969(9) . ?
Cl7 W2 2.5059(9) 3_666 ?
W2 W1 2.6049(2) 3_666 ?
W2 W3 2.6082(2) 3_666 ?
W2 W3 2.6128(2) . ?
W2 W1 2.6138(2) . ?
W1 W3 2.6103(2) 3_666 ?
W1 W3 2.61139(19) . ?
C11 O2 1.211(17) . ?
C11 H11 0.9500 . ?
C3 O1 1.280(7) . ?
C3 H3 0.9500 . ?

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
O3 C1 N2 123.7(4) . . ?
O3 C1 H1 118.1 . . ?
N2 C1 H1 118.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 N1 C10 113.3(4) . . ?
C11 N1 C10 145.7(7) . . ?
C3 N1 C9 130.0(5) . . ?
C11 N1 C9 97.5(7) . . ?
C10 N1 C9 116.8(4) . . ?
C1 N2 C6 120.4(4) . . ?
C1 N2 C5 121.6(4) . . ?
C6 N2 C5 118.0(4) . . ?
W2 Cl2 W3 63.17(2) . . ?
W2 Cl2 W1 63.07(2) . . ?
W3 Cl2 W1 62.92(2) . . ?
W3 Cl3 W2 63.19(2) . . ?
W3 Cl3 W1 63.05(2) . 3_666 ?
W2 Cl3 W1 62.83(2) . 3_666 ?
W1 Cl5 W2 63.20(2) . . ?
W1 Cl5 W3 63.00(2) . 3_666 ?
W2 Cl5 W3 62.89(2) . 3_666 ?
W1 Cl7 W3 63.11(2) . . ?
W1 Cl7 W2 62.81(2) . 3_666 ?
W3 Cl7 W2 62.84(2) . 3_666 ?
Cl1 W2 Cl2 92.92(4) . . ?
Cl1 W2 Cl5 91.44(3) . . ?
Cl2 W2 Cl5 89.71(3) . . ?
Cl1 W2 Cl3 92.22(3) . . ?
Cl2 W2 Cl3 89.40(3) . . ?
Cl5 W2 Cl3 176.27(3) . . ?
Cl1 W2 Cl7 90.73(4) . 3_666 ?
Cl2 W2 Cl7 176.35(3) . 3_666 ?
Cl5 W2 Cl7 90.36(3) . 3_666 ?
Cl3 W2 Cl7 90.29(3) . 3_666 ?
Cl1 W2 W1 134.31(3) . 3_666 ?
Cl2 W2 W1 118.55(2) . 3_666 ?
Cl5 W2 W1 118.80(2) . 3_666 ?
Cl3 W2 W1 58.67(2) . 3_666 ?
Cl7 W2 W1 58.36(2) 3_666 3_666 ?
Cl1 W2 W3 133.79(3) . 3_666 ?
Cl2 W2 W3 118.73(2) . 3_666 ?
Cl5 W2 W3 58.70(2) . 3_666 ?
Cl3 W2 W3 118.78(2) . 3_666 ?
Cl7 W2 W3 58.41(2) 3_666 3_666 ?
W1 W2 W3 60.123(6) 3_666 3_666 ?
Cl1 W2 W3 136.14(3) . . ?
Cl2 W2 W3 58.53(2) . . ?
Cl5 W2 W3 118.28(2) . . ?
Cl3 W2 W3 58.30(2) . . ?
Cl7 W2 W3 118.38(2) 3_666 . ?
W1 W2 W3 60.035(5) 3_666 . ?
W3 W2 W3 90.063(6) 3_666 . ?
Cl1 W2 W1 135.65(3) . . ?
Cl2 W2 W1 58.76(2) . . ?
Cl5 W2 W1 58.33(2) . . ?
Cl3 W2 W1 118.24(2) . . ?
Cl7 W2 W1 118.37(2) 3_666 . ?
W1 W2 W1 90.015(6) 3_666 . ?
W3 W2 W1 59.981(5) 3_666 . ?
W3 W2 W1 59.951(5) . . ?
Cl4 W1 Cl5 93.20(4) . . ?
Cl4 W1 Cl7 90.09(4) . . ?
Cl5 W1 Cl7 176.67(3) . . ?
Cl4 W1 Cl3 90.76(4) . 3_666 ?
Cl5 W1 Cl3 90.01(3) . 3_666 ?
Cl7 W1 Cl3 90.47(3) . 3_666 ?
Cl4 W1 Cl2 93.43(4) . . ?
Cl5 W1 Cl2 89.44(3) . . ?
Cl7 W1 Cl2 89.84(3) . . ?
Cl3 W1 Cl2 175.80(3) 3_666 . ?
Cl4 W1 W2 133.00(3) . 3_666 ?
Cl5 W1 W2 118.83(2) . 3_666 ?
Cl7 W1 W2 58.83(2) . 3_666 ?
Cl3 W1 W2 58.50(2) 3_666 3_666 ?
Cl2 W1 W2 118.34(2) . 3_666 ?
Cl4 W1 W3 135.11(3) . 3_666 ?
Cl5 W1 W3 58.71(2) . 3_666 ?
Cl7 W1 W3 118.95(2) . 3_666 ?
Cl3 W1 W3 58.28(2) 3_666 3_666 ?
Cl2 W1 W3 118.07(2) . 3_666 ?
W2 W1 W3 60.132(5) 3_666 3_666 ?
Cl4 W1 W3 134.78(3) . . ?
Cl5 W1 W3 118.47(2) . . ?
Cl7 W1 W3 58.51(2) . . ?
Cl3 W1 W3 118.48(2) 3_666 . ?
Cl2 W1 W3 58.36(2) . . ?
W2 W1 W3 59.999(5) 3_666 . ?
W3 W1 W3 90.048(6) 3_666 . ?
Cl4 W1 W2 137.01(3) . . ?
Cl5 W1 W2 58.47(2) . . ?
Cl7 W1 W2 118.51(2) . . ?
Cl3 W1 W2 118.17(2) 3_666 . ?
Cl2 W1 W2 58.18(2) . . ?
W2 W1 W2 89.985(6) 3_666 . ?
W3 W1 W2 59.902(6) 3_666 . ?
W3 W1 W2 60.005(5) . . ?
Cl6 W3 Cl3 92.63(3) . . ?
Cl6 W3 Cl7 90.78(3) . . ?
Cl3 W3 Cl7 176.56(3) . . ?
Cl6 W3 Cl2 92.95(3) . . ?
Cl3 W3 Cl2 89.40(3) . . ?
Cl7 W3 Cl2 89.98(3) . . ?
Cl6 W3 Cl5 91.10(3) . 3_666 ?
Cl3 W3 Cl5 89.99(3) . 3_666 ?
Cl7 W3 Cl5 90.40(3) . 3_666 ?
Cl2 W3 Cl5 175.93(3) . 3_666 ?
Cl6 W3 W2 133.62(3) . 3_666 ?
Cl3 W3 W2 118.77(2) . 3_666 ?
Cl7 W3 W2 58.75(2) . 3_666 ?
Cl2 W3 W2 118.58(2) . 3_666 ?
Cl5 W3 W2 58.41(2) 3_666 3_666 ?
Cl6 W3 W1 134.95(3) . 3_666 ?
Cl3 W3 W1 58.67(2) . 3_666 ?
Cl7 W3 W1 118.85(2) . 3_666 ?
Cl2 W3 W1 118.13(2) . 3_666 ?
Cl5 W3 W1 58.29(2) 3_666 3_666 ?
W2 W3 W1 60.118(5) 3_666 3_666 ?
Cl6 W3 W1 135.06(3) . . ?
Cl3 W3 W1 118.55(2) . . ?
Cl7 W3 W1 58.38(2) . . ?
Cl2 W3 W1 58.72(2) . . ?
Cl5 W3 W1 118.27(2) 3_666 . ?
W2 W3 W1 59.878(5) 3_666 . ?
W1 W3 W1 89.952(6) 3_666 . ?
Cl6 W3 W2 136.45(3) . . ?
Cl3 W3 W2 58.51(2) . . ?
Cl7 W3 W2 118.42(2) . . ?
Cl2 W3 W2 58.30(2) . . ?
Cl5 W3 W2 118.11(2) 3_666 . ?
W2 W3 W2 89.937(6) 3_666 . ?
W1 W3 W2 59.833(6) 3_666 . ?
W1 W3 W2 60.044(5) . . ?
O2 C11 N1 114.2(13) . . ?
O2 C11 H11 122.9 . . ?
N1 C11 H11 122.9 . . ?
O1 C3 N1 118.9(6) . . ?
O1 C3 H3 120.6 . . ?
N1 C3 H3 120.6 . . ?

_refine_diff_density_max         1.559
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.164

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
####################################################################### 
# 
# 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_140
_database_code_depnum_ccdc_archive 'CCDC 2020092'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_140                 
;
PROBLEM: Short Inter D...A Contact  O1       ..O3       .       2.36 Ang.
RESPONSE: H-bond
;
# Added during the CSD deposition process: Thursday 30 July 2020 08:36 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 Cl14 N4 O4 W6'
_chemical_formula_weight         1893.80

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.6198(8)
_cell_length_b                   10.3883(8)
_cell_length_c                   17.0912(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.256(7)
_cell_angle_gamma                90
_cell_volume                     1870.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4374
_cell_measurement_theta_min      3.87870
_cell_measurement_theta_max      29.1590

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.363
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    19.403
_shelx_estimated_absorpt_T_min   0.204
_shelx_estimated_absorpt_T_max   0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            9601
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         29.522
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4466
_reflns_number_gt                3579
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4466
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.1548(8) 0.3676(8) 0.7731(4) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.102513 0.340618 0.813503 0.079 Uiso 1 1 calc R U . . .
H5B H 0.196829 0.449262 0.788855 0.079 Uiso 1 1 calc R U . . .
H5C H 0.219117 0.301695 0.767498 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0074(8) 0.5053(9) 0.6848(4) 0.060(2) Uani 1 1 d . . . . .
H6A H -0.026671 0.512709 0.628987 0.090 Uiso 1 1 calc R U . . .
H6B H 0.065854 0.576722 0.699503 0.090 Uiso 1 1 calc R U . . .
H6C H -0.062585 0.508223 0.717108 0.090 Uiso 1 1 calc R U . . .
C1 C 0.0635(7) 0.2912(9) 0.6446(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.014055 0.308047 0.595384 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0681(8) 0.0920(8) 0.3538(5) 0.055(2) Uani 1 1 d . . . . .
H9A H -0.003606 0.123542 0.379273 0.083 Uiso 1 1 calc R U . . .
H9B H 0.039503 0.021895 0.317507 0.083 Uiso 1 1 calc R U . . .
H9C H 0.101847 0.162337 0.324410 0.083 Uiso 1 1 calc R U . . .
C10 C 0.2749(8) -0.0167(8) 0.3855(5) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.349959 -0.006636 0.424654 0.100 Uiso 1 1 calc R U . . .
H10B H 0.290709 0.023465 0.335748 0.100 Uiso 1 1 calc R U . . .
H10C H 0.256889 -0.108432 0.376751 0.100 Uiso 1 1 calc R U . . .
N2 N 0.0746(6) 0.3843(7) 0.6980(3) 0.0416(16) Uani 1 1 d . . . . .
N1 N 0.1674(7) 0.0447(6) 0.4138(3) 0.0458(17) Uani 1 1 d . . . . .
Cl1 Cl 0.15206(17) 0.6821(2) 0.53489(11) 0.0479(5) Uani 1 1 d . . . . .
Cl2 Cl 0.24363(15) 0.36466(17) 0.48820(10) 0.0338(4) Uani 1 1 d . . . . .
Cl3 Cl 0.68398(15) 0.37630(16) 0.62968(8) 0.0272(3) Uani 1 1 d . . . . .
Cl6 Cl 0.32420(18) 0.30586(19) 0.29556(10) 0.0436(5) Uani 1 1 d . . . . .
Cl5 Cl 0.39335(16) 0.52099(19) 0.65700(8) 0.0363(4) Uani 1 1 d . . . . .
Cl4 Cl 0.42030(19) 0.1811(2) 0.64165(12) 0.0563(6) Uani 1 1 d . . . . .
Cl7 Cl 0.53312(16) 0.21581(17) 0.46090(9) 0.0345(4) Uani 1 1 d . . . . .
W2 W 0.34878(2) 0.57711(3) 0.51452(2) 0.02340(8) Uani 1 1 d . . . . .
W1 W 0.46261(2) 0.36322(3) 0.56168(2) 0.02426(8) Uani 1 1 d . . . . .
W3 W 0.42192(2) 0.41690(3) 0.41172(2) 0.02301(8) Uani 1 1 d . . . . .
O3 O 0.1133(5) 0.1837(6) 0.6544(3) 0.0487(14) Uani 1 1 d . . . . .
O1 O 0.0920(7) 0.0985(7) 0.5253(4) 0.0440(18) Uiso 0.7 1 d . . P A 1
C3 C 0.1814(11) 0.0500(11) 0.4930(7) 0.037(3) Uiso 0.7 1 d . . P A 1
H3A H 0.255915 0.018371 0.523524 0.044 Uiso 0.7 1 calc R U P A 1
O2 O 0.1753(14) 0.0560(14) 0.5443(9) 0.027(3) Uiso 0.3 1 d . . P A 2
C11 C 0.116(2) 0.084(2) 0.4794(13) 0.024(5) Uiso 0.3 1 d . . P A 2
H11B H 0.039008 0.130650 0.475333 0.029 Uiso 0.3 1 calc R U P A 2


_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
C5 N2 1.460(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.449(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 O3 1.237(10) . ?
C1 N2 1.325(10) . ?
C1 H3 0.9500 . ?
C9 N1 1.460(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.444(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C3 1.343(12) . ?
N1 C11 1.37(2) . ?
Cl1 W2 2.4203(17) . ?
Cl2 W2 2.4886(17) . ?
Cl2 W3 2.4926(15) . ?
Cl2 W1 2.4995(17) . ?
Cl3 W3 2.4858(16) 3_666 ?
Cl3 W1 2.4912(16) . ?
Cl3 W2 2.4925(14) 3_666 ?
Cl6 W3 2.4143(17) . ?
Cl5 W1 2.4869(17) . ?
Cl5 W2 2.4906(15) . ?
Cl5 W3 2.4953(16) 3_666 ?
Cl4 W1 2.4091(18) . ?
Cl7 W1 2.4896(17) . ?
Cl7 W3 2.4928(17) . ?
Cl7 W2 2.4988(18) 3_666 ?
W2 W3 2.5976(4) 3_666 ?
W2 W1 2.5983(4) 3_666 ?
W2 W1 2.6080(4) . ?
W2 W3 2.6086(4) . ?
W1 W3 2.6051(4) . ?
W1 W3 2.6051(4) 3_666 ?
O1 C3 1.262(12) . ?
C3 H3A 0.9500 . ?
O2 C11 1.24(3) . ?
C11 H11B 0.9500 . ?

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
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C1 N2 124.5(8) . . ?
O3 C1 H3 117.8 . . ?
N2 C1 H3 117.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 N2 C6 121.8(7) . . ?
C1 N2 C5 120.7(8) . . ?
C6 N2 C5 117.5(6) . . ?
C3 N1 C10 111.4(8) . . ?
C11 N1 C10 145.0(12) . . ?
C3 N1 C9 132.2(8) . . ?
C11 N1 C9 98.7(11) . . ?
C10 N1 C9 116.3(6) . . ?
W2 Cl2 W3 63.16(4) . . ?
W2 Cl2 W1 63.05(4) . . ?
W3 Cl2 W1 62.91(4) . . ?
W3 Cl3 W1 63.13(4) 3_666 . ?
W3 Cl3 W2 63.20(4) 3_666 3_666 ?
W1 Cl3 W2 62.85(4) . 3_666 ?
W1 Cl5 W2 63.20(4) . . ?
W1 Cl5 W3 63.05(4) . 3_666 ?
W2 Cl5 W3 62.80(4) . 3_666 ?
W1 Cl7 W3 63.05(4) . . ?
W1 Cl7 W2 62.78(4) . 3_666 ?
W3 Cl7 W2 62.72(4) . 3_666 ?
Cl1 W2 Cl2 92.85(7) . . ?
Cl1 W2 Cl5 91.47(6) . . ?
Cl2 W2 Cl5 89.70(6) . . ?
Cl1 W2 Cl3 92.27(6) . 3_666 ?
Cl2 W2 Cl3 89.43(5) . 3_666 ?
Cl5 W2 Cl3 176.20(5) . 3_666 ?
Cl1 W2 Cl7 90.69(7) . 3_666 ?
Cl2 W2 Cl7 176.45(5) . 3_666 ?
Cl5 W2 Cl7 90.44(6) . 3_666 ?
Cl3 W2 Cl7 90.20(5) 3_666 3_666 ?
Cl1 W2 W3 133.85(5) . 3_666 ?
Cl2 W2 W3 118.73(4) . 3_666 ?
Cl5 W2 W3 58.69(4) . 3_666 ?
Cl3 W2 W3 118.71(4) 3_666 3_666 ?
Cl7 W2 W3 58.53(4) 3_666 3_666 ?
Cl1 W2 W1 134.32(5) . 3_666 ?
Cl2 W2 W1 118.53(4) . 3_666 ?
Cl5 W2 W1 118.85(4) . 3_666 ?
Cl3 W2 W1 58.55(4) 3_666 3_666 ?
Cl7 W2 W1 58.44(4) 3_666 3_666 ?
W3 W2 W1 60.183(11) 3_666 3_666 ?
Cl1 W2 W1 135.57(5) . . ?
Cl2 W2 W1 58.68(4) . . ?
Cl5 W2 W1 58.33(4) . . ?
Cl3 W2 W1 118.19(4) 3_666 . ?
Cl7 W2 W1 118.57(4) 3_666 . ?
W3 W2 W1 60.059(10) 3_666 . ?
W1 W2 W1 90.091(11) 3_666 . ?
Cl1 W2 W3 136.06(5) . . ?
Cl2 W2 W3 58.49(4) . . ?
Cl5 W2 W3 118.25(4) . . ?
Cl3 W2 W3 58.28(4) 3_666 . ?
Cl7 W2 W3 118.47(4) 3_666 . ?
W3 W2 W3 90.086(12) 3_666 . ?
W1 W2 W3 60.043(11) 3_666 . ?
W1 W2 W3 59.919(10) . . ?
Cl4 W1 Cl5 93.10(7) . . ?
Cl4 W1 Cl7 90.20(7) . . ?
Cl5 W1 Cl7 176.68(6) . . ?
Cl4 W1 Cl3 90.62(6) . . ?
Cl5 W1 Cl3 89.89(5) . . ?
Cl7 W1 Cl3 90.44(5) . . ?
Cl4 W1 Cl2 93.52(6) . . ?
Cl5 W1 Cl2 89.53(6) . . ?
Cl7 W1 Cl2 89.89(6) . . ?
Cl3 W1 Cl2 175.85(5) . . ?
Cl4 W1 W2 133.04(5) . 3_666 ?
Cl5 W1 W2 118.79(4) . 3_666 ?
Cl7 W1 W2 58.78(4) . 3_666 ?
Cl3 W1 W2 58.60(3) . 3_666 ?
Cl2 W1 W2 118.29(4) . 3_666 ?
Cl4 W1 W3 134.96(6) . . ?
Cl5 W1 W3 118.52(4) . . ?
Cl7 W1 W3 58.54(4) . . ?
Cl3 W1 W3 118.48(3) . . ?
Cl2 W1 W3 58.41(4) . . ?
W2 W1 W3 59.895(11) 3_666 . ?
Cl4 W1 W3 134.98(6) . 3_666 ?
Cl5 W1 W3 58.63(4) . 3_666 ?
Cl7 W1 W3 118.94(4) . 3_666 ?
Cl3 W1 W3 58.34(4) . 3_666 ?
Cl2 W1 W3 118.03(4) . 3_666 ?
W2 W1 W3 60.173(10) 3_666 3_666 ?
W3 W1 W3 89.995(12) . 3_666 ?
Cl4 W1 W2 137.05(5) . . ?
Cl5 W1 W2 58.47(4) . . ?
Cl7 W1 W2 118.58(4) . . ?
Cl3 W1 W2 118.10(4) . . ?
Cl2 W1 W2 58.27(4) . . ?
W2 W1 W2 89.909(12) 3_666 . ?
W3 W1 W2 60.051(10) . . ?
W3 W1 W2 59.771(11) 3_666 . ?
Cl6 W3 Cl3 92.68(6) . 3_666 ?
Cl6 W3 Cl2 92.93(6) . . ?
Cl3 W3 Cl2 89.49(5) 3_666 . ?
Cl6 W3 Cl7 90.74(6) . . ?
Cl3 W3 Cl7 176.56(5) 3_666 . ?
Cl2 W3 Cl7 89.98(6) . . ?
Cl6 W3 Cl5 91.05(6) . 3_666 ?
Cl3 W3 Cl5 89.82(6) 3_666 3_666 ?
Cl2 W3 Cl5 175.99(6) . 3_666 ?
Cl7 W3 Cl5 90.47(6) . 3_666 ?
Cl6 W3 W2 133.61(5) . 3_666 ?
Cl3 W3 W2 118.70(4) 3_666 3_666 ?
Cl2 W3 W2 118.58(4) . 3_666 ?
Cl7 W3 W2 58.76(4) . 3_666 ?
Cl5 W3 W2 58.51(4) 3_666 3_666 ?
Cl6 W3 W1 135.02(5) . . ?
Cl3 W3 W1 118.55(3) 3_666 . ?
Cl2 W3 W1 58.67(4) . . ?
Cl7 W3 W1 58.42(4) . . ?
Cl5 W3 W1 118.42(4) 3_666 . ?
W2 W3 W1 59.923(11) 3_666 . ?
Cl6 W3 W1 134.94(5) . 3_666 ?
Cl3 W3 W1 58.54(4) 3_666 3_666 ?
Cl2 W3 W1 118.12(4) . 3_666 ?
Cl7 W3 W1 118.91(4) . 3_666 ?
Cl5 W3 W1 58.32(4) 3_666 3_666 ?
W2 W3 W1 60.169(10) 3_666 3_666 ?
W1 W3 W1 90.005(12) . 3_666 ?
Cl6 W3 W2 136.47(5) . . ?
Cl3 W3 W2 58.53(3) 3_666 . ?
Cl2 W3 W2 58.34(4) . . ?
Cl7 W3 W2 118.44(4) . . ?
Cl5 W3 W2 118.09(4) 3_666 . ?
W2 W3 W2 89.913(12) 3_666 . ?
W1 W3 W2 60.030(11) . . ?
W1 W3 W2 59.783(11) 3_666 . ?
O1 C3 N1 117.6(11) . . ?
O1 C3 H3A 121.2 . . ?
N1 C3 H3A 121.2 . . ?
O2 C11 N1 117(2) . . ?
O2 C11 H11B 121.4 . . ?
N1 C11 H11B 121.4 . . ?

_refine_diff_density_max         1.606
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.240

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
####################################################################### 
# 
# 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_298
_database_code_depnum_ccdc_archive 'CCDC 2020093'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_298                 
;
PROBLEM: Short Inter D...A Contact  O1       ..O3       .       2.38 Ang.
RESPONSE: H-bond
;
# Added during the CSD deposition process: Thursday 30 July 2020 08:36 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 Cl14 N4 O4 W6'
_chemical_formula_weight         1893.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.892(4)
_cell_length_b                   10.536(3)
_cell_length_c                   17.354(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.397(12)
_cell_angle_gamma                90
_cell_volume                     1970.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6683
_cell_measurement_theta_min      2.7038
_cell_measurement_theta_max      26.9664

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.192
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.419
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2937
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            19649
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         27.040
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4274
_reflns_number_gt                3358
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.3999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4274
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0634(10) 0.7000(11) 0.6436(6) 0.098(3) Uani 1 1 d . . . . .
H1 H 0.018374 0.678363 0.595647 0.118 Uiso 1 1 calc R U . . .
C5 C 0.1498(12) 0.6319(10) 0.7708(6) 0.128(4) Uani 1 1 d . . . . .
H5A H 0.206709 0.700188 0.766253 0.192 Uiso 1 1 calc R U . . .
H5B H 0.195489 0.555798 0.785878 0.192 Uiso 1 1 calc R U . . .
H5C H 0.098575 0.652961 0.809540 0.192 Uiso 1 1 calc R U . . .
C6 C 0.0091(11) 0.4919(10) 0.6862(6) 0.130(4) Uani 1 1 d . . . . .
H6A H -0.058925 0.490729 0.715660 0.195 Uiso 1 1 calc R U . . .
H6B H 0.065549 0.424243 0.703455 0.195 Uiso 1 1 calc R U . . .
H6C H -0.021874 0.480761 0.631911 0.195 Uiso 1 1 calc R U . . .
C9 C 0.0674(10) 0.9070(9) 0.3547(6) 0.109(4) Uani 1 1 d . . . . .
H9A H 0.041547 0.823360 0.367157 0.164 Uiso 1 1 calc R U . . .
H9B H 0.101037 0.904608 0.306561 0.164 Uiso 1 1 calc R U . . .
H9C H -0.002603 0.963341 0.349479 0.164 Uiso 1 1 calc R U . . .
C10 C 0.2649(10) 1.0170(8) 0.3912(6) 0.112(4) Uani 1 1 d . . . . .
H10A H 0.322612 1.041083 0.435999 0.168 Uiso 1 1 calc R U . . .
H10B H 0.235983 1.091478 0.362251 0.168 Uiso 1 1 calc R U . . .
H10C H 0.305304 0.961672 0.358782 0.168 Uiso 1 1 calc R U . . .
N1 N 0.1609(7) 0.9518(6) 0.4160(4) 0.0736(19) Uani 1 1 d . . . . .
N2 N 0.0734(8) 0.6124(7) 0.6975(4) 0.084(2) Uani 1 1 d . . . . .
O3 O 0.1065(8) 0.8063(7) 0.6491(4) 0.111(3) Uani 1 1 d . . . . .
Cl5 Cl 0.4002(2) 0.48192(19) 0.65593(10) 0.0695(5) Uani 1 1 d . . . . .
Cl7 Cl 0.5292(2) 0.78036(17) 0.45857(11) 0.0676(5) Uani 1 1 d . . . . .
Cl2 Cl 0.24759(19) 0.63206(18) 0.48660(11) 0.0680(5) Uani 1 1 d . . . . .
Cl4 Cl 0.4213(3) 0.8173(2) 0.63708(14) 0.1003(8) Uani 1 1 d . . . . .
Cl1 Cl 0.1612(2) 0.3195(3) 0.53541(16) 0.1050(8) Uani 1 1 d . . . . .
Cl3 Cl 0.31771(19) 0.37343(17) 0.37214(10) 0.0639(5) Uani 1 1 d . . . . .
Cl6 Cl 0.3183(2) 0.6868(2) 0.29618(11) 0.0862(7) Uani 1 1 d . . . . .
W1 W 0.46398(3) 0.63647(3) 0.55974(2) 0.05038(9) Uani 1 1 d . . . . .
W2 W 0.35279(3) 0.42319(3) 0.51477(2) 0.05105(9) Uani 1 1 d . . . . .
W3 W 0.42050(3) 0.57973(2) 0.41156(2) 0.04833(9) Uani 1 1 d . . . . .
O1 O 0.0804(10) 0.8898(9) 0.5206(6) 0.090(3) Uiso 0.7 1 d . . P A 1
C3 C 0.1737(12) 0.9421(11) 0.4937(8) 0.065(3) Uiso 0.7 1 d . . P A 1
H3 H 0.244007 0.970515 0.525945 0.078 Uiso 0.7 1 calc R U P A 1
C11 C 0.107(3) 0.901(3) 0.4770(16) 0.063(7) Uiso 0.3 1 d . . P A 2
H11 H 0.038142 0.846965 0.468042 0.075 Uiso 0.3 1 calc R U P A 2
O2 O 0.154(2) 0.9300(19) 0.5430(12) 0.079(5) Uiso 0.3 1 d . . P A 2


_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
C1 O3 1.213(11) . ?
C1 N2 1.308(10) . ?
C1 H1 0.9300 . ?
C5 N2 1.430(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.450(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 N1 1.441(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.443(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N1 C3 1.338(14) . ?
N1 C11 1.39(3) . ?
Cl5 W1 2.5020(19) . ?
Cl5 W3 2.505(2) 3_666 ?
Cl5 W2 2.5063(19) . ?
Cl7 W1 2.5001(19) . ?
Cl7 W3 2.5008(19) . ?
Cl7 W2 2.508(2) 3_666 ?
Cl2 W2 2.496(2) . ?
Cl2 W3 2.503(2) . ?
Cl2 W1 2.509(2) . ?
Cl4 W1 2.4146(18) . ?
Cl1 W2 2.428(2) . ?
Cl3 W3 2.4945(19) . ?
Cl3 W1 2.498(2) 3_666 ?
Cl3 W2 2.5044(18) . ?
Cl6 W3 2.423(2) . ?
W1 W2 2.6085(8) 3_666 ?
W1 W3 2.6148(7) 3_666 ?
W1 W3 2.6153(9) . ?
W1 W2 2.6172(7) . ?
W2 W3 2.6099(9) 3_666 ?
W2 W3 2.6189(7) . ?
O1 C3 1.302(15) . ?
C3 H3 0.9300 . ?
C11 O2 1.22(3) . ?
C11 H11 0.9300 . ?

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
O3 C1 N2 127.1(11) . . ?
O3 C1 H1 116.4 . . ?
N2 C1 H1 116.4 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 N1 C9 132.6(9) . . ?
C11 N1 C9 95.8(14) . . ?
C3 N1 C10 111.5(9) . . ?
C11 N1 C10 148.2(15) . . ?
C9 N1 C10 115.8(7) . . ?
C1 N2 C5 120.8(10) . . ?
C1 N2 C6 122.2(9) . . ?
C5 N2 C6 117.0(8) . . ?
W1 Cl5 W3 62.96(5) . 3_666 ?
W1 Cl5 W2 63.01(4) . . ?
W3 Cl5 W2 62.77(4) 3_666 . ?
W1 Cl7 W3 63.06(5) . . ?
W1 Cl7 W2 62.77(5) . 3_666 ?
W3 Cl7 W2 62.80(5) . 3_666 ?
W2 Cl2 W3 63.19(4) . . ?
W2 Cl2 W1 63.05(5) . . ?
W3 Cl2 W1 62.91(5) . . ?
W3 Cl3 W1 63.16(5) . 3_666 ?
W3 Cl3 W2 63.19(4) . . ?
W1 Cl3 W2 62.86(4) 3_666 . ?
Cl4 W1 Cl3 90.97(8) . 3_666 ?
Cl4 W1 Cl7 90.53(8) . . ?
Cl3 W1 Cl7 90.53(7) 3_666 . ?
Cl4 W1 Cl5 92.75(8) . . ?
Cl3 W1 Cl5 89.72(7) 3_666 . ?
Cl7 W1 Cl5 176.70(6) . . ?
Cl4 W1 Cl2 93.05(8) . . ?
Cl3 W1 Cl2 175.96(6) 3_666 . ?
Cl7 W1 Cl2 89.90(7) . . ?
Cl5 W1 Cl2 89.63(7) . . ?
Cl4 W1 W2 133.54(7) . 3_666 ?
Cl3 W1 W2 58.69(5) 3_666 3_666 ?
Cl7 W1 W2 58.77(5) . 3_666 ?
Cl5 W1 W2 118.76(5) . 3_666 ?
Cl2 W1 W2 118.36(5) . 3_666 ?
Cl4 W1 W3 135.06(7) . 3_666 ?
Cl3 W1 W3 58.35(4) 3_666 3_666 ?
Cl7 W1 W3 118.94(5) . 3_666 ?
Cl5 W1 W3 58.59(5) . 3_666 ?
Cl2 W1 W3 118.07(5) . 3_666 ?
W2 W1 W3 60.185(15) 3_666 3_666 ?
Cl4 W1 W3 134.84(6) . . ?
Cl3 W1 W3 118.62(4) 3_666 . ?
Cl7 W1 W3 58.48(5) . . ?
Cl5 W1 W3 118.63(5) . . ?
Cl2 W1 W3 58.43(4) . . ?
W2 W1 W3 59.95(2) 3_666 . ?
W3 W1 W3 90.068(15) 3_666 . ?
Cl4 W1 W2 136.48(7) . . ?
Cl3 W1 W2 118.18(4) 3_666 . ?
Cl7 W1 W2 118.54(5) . . ?
Cl5 W1 W2 58.57(5) . . ?
Cl2 W1 W2 58.24(5) . . ?
W2 W1 W2 89.97(2) 3_666 . ?
W3 W1 W2 59.84(2) 3_666 . ?
W3 W1 W2 60.067(12) . . ?
Cl1 W2 Cl2 92.62(9) . . ?
Cl1 W2 Cl3 92.37(8) . . ?
Cl2 W2 Cl3 89.52(6) . . ?
Cl1 W2 Cl5 91.47(8) . . ?
Cl2 W2 Cl5 89.82(6) . . ?
Cl3 W2 Cl5 176.13(7) . . ?
Cl1 W2 Cl7 90.94(9) . 3_666 ?
Cl2 W2 Cl7 176.43(7) . 3_666 ?
Cl3 W2 Cl7 90.19(6) . 3_666 ?
Cl5 W2 Cl7 90.23(6) . 3_666 ?
Cl1 W2 W1 134.51(7) . 3_666 ?
Cl2 W2 W1 118.55(5) . 3_666 ?
Cl3 W2 W1 58.46(5) . 3_666 ?
Cl5 W2 W1 118.74(5) . 3_666 ?
Cl7 W2 W1 58.46(5) 3_666 3_666 ?
Cl1 W2 W3 133.99(7) . 3_666 ?
Cl2 W2 W3 118.73(5) . 3_666 ?
Cl3 W2 W3 118.59(5) . 3_666 ?
Cl5 W2 W3 58.60(5) . 3_666 ?
Cl7 W2 W3 58.46(5) 3_666 3_666 ?
W1 W2 W3 60.16(3) 3_666 3_666 ?
Cl1 W2 W1 135.45(7) . . ?
Cl2 W2 W1 58.71(5) . . ?
Cl3 W2 W1 118.14(5) . . ?
Cl5 W2 W1 58.41(5) . . ?
Cl7 W2 W1 118.47(5) 3_666 . ?
W1 W2 W1 90.03(2) 3_666 . ?
W3 W2 W1 60.031(15) 3_666 . ?
Cl1 W2 W3 135.91(7) . . ?
Cl2 W2 W3 58.53(5) . . ?
Cl3 W2 W3 58.22(5) . . ?
Cl5 W2 W3 118.34(5) . . ?
Cl7 W2 W3 118.47(5) 3_666 . ?
W1 W2 W3 60.026(18) 3_666 . ?
W3 W2 W3 90.10(2) 3_666 . ?
W1 W2 W3 59.93(2) . . ?
Cl6 W3 Cl3 92.61(7) . . ?
Cl6 W3 Cl7 90.83(7) . . ?
Cl3 W3 Cl7 176.55(6) . . ?
Cl6 W3 Cl2 92.17(8) . . ?
Cl3 W3 Cl2 89.60(7) . . ?
Cl7 W3 Cl2 90.02(7) . . ?
Cl6 W3 Cl5 91.70(8) . 3_666 ?
Cl3 W3 Cl5 89.73(7) . 3_666 ?
Cl7 W3 Cl5 90.42(7) . 3_666 ?
Cl2 W3 Cl5 176.10(6) . 3_666 ?
Cl6 W3 W2 134.26(6) . 3_666 ?
Cl3 W3 W2 118.60(5) . 3_666 ?
Cl7 W3 W2 58.74(5) . 3_666 ?
Cl2 W3 W2 118.54(5) . 3_666 ?
Cl5 W3 W2 58.63(5) 3_666 3_666 ?
Cl6 W3 W1 135.50(5) . 3_666 ?
Cl3 W3 W1 58.49(5) . 3_666 ?
Cl7 W3 W1 118.85(5) . 3_666 ?
Cl2 W3 W1 118.07(5) . 3_666 ?
Cl5 W3 W1 58.46(5) 3_666 3_666 ?
W2 W3 W1 60.124(15) 3_666 3_666 ?
Cl6 W3 W1 134.56(5) . . ?
Cl3 W3 W1 118.58(4) . . ?
Cl7 W3 W1 58.45(4) . . ?
Cl2 W3 W1 58.66(5) . . ?
Cl5 W3 W1 118.51(5) 3_666 . ?
W2 W3 W1 59.897(17) 3_666 . ?
W1 W3 W1 89.934(15) 3_666 . ?
Cl6 W3 W2 135.83(7) . . ?
Cl3 W3 W2 58.59(5) . . ?
Cl7 W3 W2 118.45(5) . . ?
Cl2 W3 W2 58.29(5) . . ?
Cl5 W3 W2 118.23(5) 3_666 . ?
W2 W3 W2 89.90(2) 3_666 . ?
W1 W3 W2 59.789(18) 3_666 . ?
W1 W3 W2 60.00(2) . . ?
O1 C3 N1 115.0(13) . . ?
O1 C3 H3 122.5 . . ?
N1 C3 H3 122.5 . . ?
O2 C11 N1 116(3) . . ?
O2 C11 H11 121.8 . . ?
N1 C11 H11 121.8 . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.139

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

