# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1907302'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H43 B N6 O2 Se Si W'
_chemical_formula_sum            'C29 H43 B N6 O2 Se Si W'
_chemical_formula_weight         809.40

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5392(4)
_cell_length_b                   10.7394(4)
_cell_length_c                   15.4228(8)
_cell_angle_alpha                83.797(4)
_cell_angle_beta                 86.323(4)
_cell_angle_gamma                74.083(3)
_cell_volume                     1667.78(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5789
_cell_measurement_theta_min      3.9380
_cell_measurement_theta_max      28.3230

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    4.625
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            11072
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         28.623
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7046
_reflns_number_gt                6174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7046
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
W1 W 0.41472(2) 0.65912(2) 0.20757(2) 0.02532(7) Uani 1 1 d . . . . .
Se1 Se 0.61002(5) 0.83683(5) 0.06262(3) 0.03283(13) Uani 1 1 d . . . . .
Si1 Si 0.78563(14) 1.00427(13) 0.29751(9) 0.0337(3) Uani 1 1 d . . . . .
N5 N 0.2208(4) 0.6890(3) 0.1507(2) 0.0253(8) Uani 1 1 d . . . . .
N3 N 0.4441(3) 0.4680(3) 0.1576(2) 0.0240(8) Uani 1 1 d . . . . .
O2 O 0.6843(4) 0.5764(3) 0.3031(2) 0.0454(9) Uani 1 1 d . . . . .
N1 N 0.3198(3) 0.5700(3) 0.3262(2) 0.0268(9) Uani 1 1 d . . . . .
N6 N 0.1548(4) 0.5930(3) 0.1653(2) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.3510(3) 0.3995(3) 0.1761(2) 0.0242(8) Uani 1 1 d . . . . .
O1 O 0.3208(4) 0.9238(3) 0.2935(2) 0.0512(10) Uani 1 1 d . . . . .
N2 N 0.2403(4) 0.4911(3) 0.3138(2) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.3570(5) 0.8259(5) 0.2625(3) 0.0366(12) Uani 1 1 d . . . . .
C1 C 0.5046(4) 0.7429(4) 0.1286(3) 0.0275(11) Uani 1 1 d . . . . .
C2 C 0.5841(5) 0.6065(4) 0.2694(3) 0.0320(11) Uani 1 1 d . . . . .
C17 C 0.1480(5) 0.7843(4) 0.0973(3) 0.0285(10) Uani 1 1 d . . . . .
C16 C 0.1889(5) 0.9054(4) 0.0667(3) 0.0397(13) Uani 1 1 d . . . . .
H16A H 0.1875 0.9544 0.1154 0.059 Uiso 1 1 calc R U . . .
H16B H 0.1288 0.9571 0.0241 0.059 Uiso 1 1 calc R U . . .
H16C H 0.2765 0.8822 0.0409 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3220(5) 0.5741(4) 0.4132(3) 0.0302(11) Uani 1 1 d . . . . .
C18 C 0.0358(5) 0.7504(4) 0.0771(3) 0.0316(11) Uani 1 1 d . . . . .
H18 H -0.0314 0.7998 0.0415 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6731(5) 0.9021(4) 0.1507(3) 0.0332(11) Uani 1 1 d . . . . .
C14 C 0.3943(4) 0.2818(4) 0.1449(3) 0.0241(10) Uani 1 1 d . . . . .
C12 C 0.5440(4) 0.3916(4) 0.1139(3) 0.0259(10) Uani 1 1 d . . . . .
C8 C 0.2459(5) 0.4969(5) 0.4552(3) 0.0352(12) Uani 1 1 d . . . . .
H8 H 0.2312 0.4827 0.5151 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7188(5) 0.9467(5) 0.2058(3) 0.0368(12) Uani 1 1 d . . . . .
C11 C 0.6636(4) 0.4329(4) 0.0804(3) 0.0340(11) Uani 1 1 d . . . . .
H11A H 0.6374 0.5119 0.0425 0.051 Uiso 1 1 calc R U . . .
H11B H 0.7209 0.3661 0.0486 0.051 Uiso 1 1 calc R U . . .
H11C H 0.7093 0.4475 0.1286 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1969(5) 0.4460(5) 0.3916(3) 0.0333(11) Uani 1 1 d . . . . .
C13 C 0.5157(4) 0.2739(4) 0.1050(3) 0.0308(11) Uani 1 1 d . . . . .
H13 H 0.5688 0.2040 0.0775 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0434(4) 0.6303(4) 0.1199(3) 0.0295(11) Uani 1 1 d . . . . .
C6 C 0.3950(5) 0.6540(5) 0.4543(3) 0.0397(13) Uani 1 1 d . . . . .
H6A H 0.4821 0.6407 0.4279 0.060 Uiso 1 1 calc R U . . .
H6B H 0.4011 0.6278 0.5157 0.060 Uiso 1 1 calc R U . . .
H6C H 0.3482 0.7444 0.4453 0.060 Uiso 1 1 calc R U . . .
B1 B 0.2186(5) 0.4647(5) 0.2195(3) 0.0282(12) Uani 1 1 d . . . . .
H1 H 0.1605 0.4070 0.2219 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3154(5) 0.1835(4) 0.1576(3) 0.0371(12) Uani 1 1 d . . . . .
H15A H 0.2864 0.1749 0.2177 0.056 Uiso 1 1 calc R U . . .
H15B H 0.3694 0.1010 0.1417 0.056 Uiso 1 1 calc R U . . .
H15C H 0.2400 0.2119 0.1215 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6490(5) 1.0306(5) 0.3838(3) 0.0429(13) Uani 1 1 d . . . . .
H25 H 0.6826 1.0543 0.4357 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8198(5) 1.1626(5) 0.2563(3) 0.0404(13) Uani 1 1 d . . . . .
H22 H 0.7399 1.2163 0.2278 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0513(5) 0.5478(5) 0.1214(3) 0.0396(13) Uani 1 1 d . . . . .
H20A H -0.0086 0.4685 0.0960 0.059 Uiso 1 1 calc R U . . .
H20B H -0.1271 0.5943 0.0885 0.059 Uiso 1 1 calc R U . . .
H20C H -0.0789 0.5281 0.1806 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6053(6) 0.9043(6) 0.4097(4) 0.0607(17) Uani 1 1 d . . . . .
H26A H 0.5845 0.8721 0.3582 0.091 Uiso 1 1 calc R U . . .
H26B H 0.5288 0.9228 0.4483 0.091 Uiso 1 1 calc R U . . .
H26C H 0.6758 0.8399 0.4385 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1066(6) 0.3601(5) 0.3999(3) 0.0517(16) Uani 1 1 d . . . . .
H10A H 0.0289 0.4015 0.3676 0.078 Uiso 1 1 calc R U . . .
H10B H 0.0820 0.3445 0.4603 0.078 Uiso 1 1 calc R U . . .
H10C H 0.1506 0.2789 0.3772 0.078 Uiso 1 1 calc R U . . .
C29 C 0.9228(6) 0.7360(5) 0.3346(4) 0.0537(16) Uani 1 1 d . . . . .
H29A H 0.8637 0.7248 0.3829 0.080 Uiso 1 1 calc R U . . .
H29B H 1.0065 0.6728 0.3427 0.080 Uiso 1 1 calc R U . . .
H29C H 0.8863 0.7245 0.2815 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9418(5) 0.8723(5) 0.3292(4) 0.0481(14) Uani 1 1 d . . . . .
H28 H 1.0075 0.8768 0.2819 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8461(6) 1.2392(6) 0.3279(4) 0.070(2) Uani 1 1 d . . . . .
H23A H 0.7722 1.2548 0.3689 0.105 Uiso 1 1 calc R U . . .
H23B H 0.8583 1.3209 0.3024 0.105 Uiso 1 1 calc R U . . .
H23C H 0.9241 1.1902 0.3575 0.105 Uiso 1 1 calc R U . . .
C24 C 0.5307(5) 1.1427(6) 0.3532(4) 0.0565(16) Uani 1 1 d . . . . .
H24A H 0.5583 1.2210 0.3402 0.085 Uiso 1 1 calc R U . . .
H24B H 0.4629 1.1552 0.3985 0.085 Uiso 1 1 calc R U . . .
H24C H 0.4971 1.1221 0.3017 0.085 Uiso 1 1 calc R U . . .
C21 C 0.9321(6) 1.1461(6) 0.1861(4) 0.0622(17) Uani 1 1 d . . . . .
H21A H 1.0143 1.1014 0.2124 0.093 Uiso 1 1 calc R U . . .
H21B H 0.9366 1.2301 0.1600 0.093 Uiso 1 1 calc R U . . .
H21C H 0.9153 1.0965 0.1421 0.093 Uiso 1 1 calc R U . . .
C27 C 1.0010(6) 0.8950(6) 0.4125(4) 0.0647(19) Uani 1 1 d . . . . .
H27A H 1.0313 0.9720 0.4023 0.097 Uiso 1 1 calc R U . . .
H27B H 1.0739 0.8216 0.4285 0.097 Uiso 1 1 calc R U . . .
H27C H 0.9348 0.9054 0.4589 0.097 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.810(4) . ?
W1 C3 1.990(5) . ?
W1 C2 1.991(5) . ?
W1 N5 2.204(3) . ?
W1 N3 2.206(3) . ?
W1 N1 2.275(4) . ?
Se1 C4 1.832(5) . ?
Se1 C1 1.880(4) . ?
Si1 C5 1.854(5) . ?
Si1 C22 1.871(5) . ?
Si1 C25 1.880(5) . ?
Si1 C28 1.905(6) . ?
N5 C17 1.335(5) . ?
N5 N6 1.386(4) . ?
N3 C12 1.338(6) . ?
N3 N4 1.378(4) . ?
O2 C2 1.156(5) . ?
N1 C7 1.350(5) . ?
N1 N2 1.378(4) . ?
N6 C19 1.348(5) . ?
N6 B1 1.538(6) . ?
N4 C14 1.351(5) . ?
N4 B1 1.526(6) . ?
O1 C3 1.160(5) . ?
N2 C9 1.346(6) . ?
N2 B1 1.553(6) . ?
C17 C18 1.392(6) . ?
C17 C16 1.499(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 C8 1.390(6) . ?
C7 C6 1.507(6) . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C4 C5 1.204(6) . ?
C14 C13 1.368(6) . ?
C14 C15 1.503(5) . ?
C12 C13 1.398(5) . ?
C12 C11 1.491(6) . ?
C8 C9 1.365(6) . ?
C8 H8 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 C10 1.488(6) . ?
C13 H13 0.9300 . ?
C19 C20 1.504(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
B1 H1 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 C24 1.534(7) . ?
C25 C26 1.554(7) . ?
C25 H25 0.9800 . ?
C22 C23 1.528(6) . ?
C22 C21 1.538(7) . ?
C22 H22 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C29 C28 1.524(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 C27 1.535(6) . ?
C28 H28 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C1 W1 C3 85.78(19) . . ?
C1 W1 C2 83.63(18) . . ?
C3 W1 C2 91.83(19) . . ?
C1 W1 N5 104.82(16) . . ?
C3 W1 N5 92.61(17) . . ?
C2 W1 N5 170.72(15) . . ?
C1 W1 N3 103.72(16) . . ?
C3 W1 N3 169.32(16) . . ?
C2 W1 N3 94.04(15) . . ?
N5 W1 N3 80.36(12) . . ?
C1 W1 N1 168.95(14) . . ?
C3 W1 N1 86.81(16) . . ?
C2 W1 N1 88.42(16) . . ?
N5 W1 N1 83.70(12) . . ?
N3 W1 N1 84.44(13) . . ?
C4 Se1 C1 99.78(19) . . ?
C5 Si1 C22 107.0(2) . . ?
C5 Si1 C25 105.2(2) . . ?
C22 Si1 C25 110.2(2) . . ?
C5 Si1 C28 105.9(2) . . ?
C22 Si1 C28 112.6(2) . . ?
C25 Si1 C28 115.2(3) . . ?
C17 N5 N6 107.1(3) . . ?
C17 N5 W1 132.9(3) . . ?
N6 N5 W1 119.9(3) . . ?
C12 N3 N4 106.5(3) . . ?
C12 N3 W1 133.2(3) . . ?
N4 N3 W1 120.1(3) . . ?
C7 N1 N2 106.4(4) . . ?
C7 N1 W1 134.7(3) . . ?
N2 N1 W1 118.9(3) . . ?
C19 N6 N5 108.8(4) . . ?
C19 N6 B1 131.1(4) . . ?
N5 N6 B1 119.8(3) . . ?
C14 N4 N3 109.7(3) . . ?
C14 N4 B1 130.5(3) . . ?
N3 N4 B1 119.6(3) . . ?
C9 N2 N1 109.6(4) . . ?
C9 N2 B1 131.0(4) . . ?
N1 N2 B1 119.3(4) . . ?
O1 C3 W1 178.5(5) . . ?
W1 C1 Se1 170.5(2) . . ?
O2 C2 W1 178.0(4) . . ?
N5 C17 C18 109.2(4) . . ?
N5 C17 C16 122.3(4) . . ?
C18 C17 C16 128.5(4) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C7 C8 109.1(4) . . ?
N1 C7 C6 123.2(4) . . ?
C8 C7 C6 127.7(4) . . ?
C19 C18 C17 106.6(4) . . ?
C19 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
C5 C4 Se1 176.8(4) . . ?
N4 C14 C13 107.8(3) . . ?
N4 C14 C15 122.0(4) . . ?
C13 C14 C15 130.2(4) . . ?
N3 C12 C13 109.5(4) . . ?
N3 C12 C11 122.7(4) . . ?
C13 C12 C11 127.8(4) . . ?
C9 C8 C7 106.8(4) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
C4 C5 Si1 174.9(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C9 C8 108.0(4) . . ?
N2 C9 C10 122.5(4) . . ?
C8 C9 C10 129.4(4) . . ?
C14 C13 C12 106.4(4) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N6 C19 C18 108.2(4) . . ?
N6 C19 C20 122.5(4) . . ?
C18 C19 C20 129.3(4) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 B1 N6 109.1(4) . . ?
N4 B1 N2 109.7(4) . . ?
N6 B1 N2 110.3(4) . . ?
N4 B1 H1 109.2 . . ?
N6 B1 H1 109.2 . . ?
N2 B1 H1 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C25 C26 110.5(4) . . ?
C24 C25 Si1 111.0(4) . . ?
C26 C25 Si1 111.1(4) . . ?
C24 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
Si1 C25 H25 108.1 . . ?
C23 C22 C21 110.3(4) . . ?
C23 C22 Si1 114.1(4) . . ?
C21 C22 Si1 112.2(4) . . ?
C23 C22 H22 106.6 . . ?
C21 C22 H22 106.6 . . ?
Si1 C22 H22 106.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C28 C27 111.4(5) . . ?
C29 C28 Si1 112.6(4) . . ?
C27 C28 Si1 113.1(4) . . ?
C29 C28 H28 106.4 . . ?
C27 C28 H28 106.4 . . ?
Si1 C28 H28 106.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.543
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_Compound_14
_database_code_depnum_ccdc_archive 'CCDC 1907306'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_Compound_14         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?  
RESPONSE: Low data completion ratio is due to the 
limitations of the instrument available
at the Australian Synchrotron operating 
under rotation data collection with a
fixed detector and affects some high angle data
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H54 B2 N12 O4 Se2 Si W2'
_chemical_formula_sum            'C52 H54 B2 N12 O4 Se2 Si W2'
_chemical_formula_weight         1486.40

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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.611(8)
_cell_length_b                   15.247(3)
_cell_length_c                   15.864(3)
_cell_angle_alpha                74.469(3)
_cell_angle_beta                 65.540(15)
_cell_angle_gamma                89.467(10)
_cell_volume                     3078.6(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.4092(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      1.103
_cell_measurement_theta_max      31.730

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    4.985
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1902
_exptl_absorpt_correction_T_max  0.4341
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.4092(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31610
_diffrn_reflns_av_unetI/netI     0.1659
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         31.739
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             14746
_reflns_number_gt                6193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14746
_refine_ls_number_parameters     734
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.877
_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
W1 W 0.55872(4) 0.80853(4) 0.38224(3) 0.05054(15) Uani 1 1 d . U . . .
W2 W 0.16970(4) 0.42488(4) 0.17308(3) 0.05933(17) Uani 1 1 d . . . . .
Se2 Se 0.00391(11) 0.49265(10) 0.38569(9) 0.0719(4) Uani 1 1 d . . . . .
Se1 Se 0.30222(12) 0.86024(16) 0.51327(12) 0.1110(7) Uani 1 1 d . U . . .
Si1 Si 0.1375(3) 0.8062(3) 0.3175(3) 0.0656(10) Uani 1 1 d . . . . .
N3 N 0.5433(7) 0.6690(7) 0.3717(6) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.6047(8) 1.0060(7) 0.3906(8) 0.091(3) Uani 1 1 d . . . . .
N2 N 0.7667(7) 0.7280(7) 0.2891(6) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.6122(7) 0.7356(7) 0.4918(6) 0.053(2) Uani 1 1 d . . . . .
N6 N 0.6805(7) 0.6752(6) 0.4707(6) 0.048(2) Uani 1 1 d . . . . .
N7 N 0.2416(9) 0.3795(7) 0.0371(6) 0.061(3) Uani 1 1 d . . . . .
N9 N 0.3270(7) 0.4472(6) 0.1464(6) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.7211(7) 0.8062(7) 0.2772(7) 0.056(3) Uani 1 1 d . . . . .
O2 O 0.5068(7) 0.9231(6) 0.2127(6) 0.072(3) Uani 1 1 d . . . . .
N10 N 0.3940(8) 0.3848(7) 0.1199(6) 0.060(3) Uani 1 1 d . . . . .
N4 N 0.6155(7) 0.6126(6) 0.3729(6) 0.052(2) Uani 1 1 d . . . . .
N12 N 0.2693(9) 0.2432(7) 0.2037(7) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.3142(10) 0.3232(7) 0.0294(7) 0.069(3) Uani 1 1 d . . . . .
O4 O 0.1586(9) 0.6235(9) 0.0550(8) 0.095(3) Uani 1 1 d . . . . .
C36 C 0.7081(9) 0.6472(8) 0.5457(8) 0.054(3) Uani 1 1 d . . . . .
C4 C 0.5276(9) 0.8783(9) 0.2720(8) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.5856(10) 0.5283(9) 0.3697(7) 0.057(3) Uani 1 1 d . . . . .
C29 C 0.4693(10) 0.6212(9) 0.3654(7) 0.058(3) Uani 1 1 d . . . . .
N11 N 0.1869(9) 0.2841(8) 0.2444(7) 0.072(3) Uani 1 1 d . . . . .
C11 C 0.0230(9) 0.8667(9) 0.3485(9) 0.055(3) Uani 1 1 d . . . . .
C15 C -0.1527(10) 0.8799(10) 0.3921(10) 0.070(4) Uani 1 1 d . . . . .
H00Q H -0.216116 0.852645 0.406398 0.084 Uiso 1 1 calc R U . . .
C2 C 0.0988(9) 0.4646(8) 0.2807(9) 0.059(3) Uani 1 1 d . . . . .
C24 C 0.7872(10) 0.8661(10) 0.1959(9) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.6551(9) 0.6936(9) 0.6121(8) 0.066(4) Uani 1 1 d . . . . .
H00T H 0.659700 0.689196 0.669804 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5903(9) 0.9326(11) 0.3867(10) 0.072(4) Uani 1 1 d . . . . .
C45 C 0.4777(10) 0.4926(10) 0.1362(8) 0.071(4) Uani 1 1 d . . . . .
H00V H 0.528588 0.527861 0.137324 0.085 Uiso 1 1 calc R U . . .
C34 C 0.5958(9) 0.7460(8) 0.5788(8) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.8749(10) 0.8251(10) 0.1557(9) 0.065(3) Uani 1 1 d . . . . .
H00X H 0.932592 0.851986 0.099327 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0946(9) 0.6870(10) 0.3503(9) 0.060(3) Uani 1 1 d . . . . .
C16 C -0.0718(9) 0.8310(10) 0.3706(9) 0.064(3) Uani 1 1 d . . . . .
H00Z H -0.081785 0.770671 0.371066 0.077 Uiso 1 1 calc R U . . .
C37 C 0.7857(10) 0.5829(9) 0.5449(8) 0.067(4) Uani 1 1 d . . . . .
H01A H 0.850867 0.612448 0.495899 0.100 Uiso 1 1 calc R U . . .
H01B H 0.768642 0.529205 0.531297 0.100 Uiso 1 1 calc R U . . .
H01C H 0.787508 0.565632 0.606928 0.100 Uiso 1 1 calc R U . . .
C28 C 0.3783(11) 0.6636(10) 0.3640(10) 0.079(4) Uani 1 1 d . . . . .
H01D H 0.397655 0.714378 0.306641 0.118 Uiso 1 1 calc R U . . .
H01E H 0.346267 0.684898 0.420060 0.118 Uiso 1 1 calc R U . . .
H01F H 0.331900 0.619099 0.364512 0.118 Uiso 1 1 calc R U . . .
O3 O -0.0524(10) 0.3916(11) 0.1948(9) 0.141(5) Uani 1 1 d . . . . .
C17 C 0.2261(10) 0.8408(9) 0.1866(9) 0.067(4) Uani 1 1 d D . . . .
C30 C 0.4956(10) 0.5348(9) 0.3619(8) 0.060(3) Uani 1 1 d . . . . .
H014 H 0.459175 0.489397 0.355357 0.072 Uiso 1 1 calc R U . . .
C46 C 0.4843(11) 0.4082(11) 0.1155(9) 0.073(4) Uani 1 1 d . . . . .
C26 C 0.8595(9) 0.7391(9) 0.2146(8) 0.054(3) Uani 1 1 d . . . . .
C6 C 0.1672(12) 0.5508(15) 0.0970(11) 0.088(5) Uani 1 1 d . . . . .
C9 C 0.0636(10) 0.6088(10) 0.3607(8) 0.063(3) Uani 1 1 d . . . . .
C39 C 0.2195(12) 0.3901(11) -0.0400(9) 0.079(4) Uani 1 1 d . . . . .
C41 C 0.3412(13) 0.2982(10) -0.0520(9) 0.078(4) Uani 1 1 d . . . . .
C51 C 0.2652(14) 0.1581(10) 0.2654(10) 0.076(4) Uani 1 1 d . . . . .
C44 C 0.3797(10) 0.5126(9) 0.1544(8) 0.063(3) Uani 1 1 d . . . . .
C40 C 0.2824(13) 0.3406(10) -0.0969(9) 0.086(5) Uani 1 1 d . . . . .
H01G H 0.284885 0.336440 -0.155198 0.103 Uiso 1 1 calc R U . . .
C49 C 0.1251(12) 0.2249(11) 0.3320(10) 0.070(4) Uani 1 1 d . . . . .
C14 C -0.1418(11) 0.9677(10) 0.3929(11) 0.079(4) Uani 1 1 d . . . . .
H01H H -0.196609 1.001635 0.405782 0.094 Uiso 1 1 calc R U . . .
C48 C 0.0249(12) 0.2428(10) 0.3979(9) 0.085(5) Uani 1 1 d . . . . .
H01I H -0.012937 0.266999 0.361529 0.127 Uiso 1 1 calc R U . . .
H01J H 0.033810 0.286356 0.428558 0.127 Uiso 1 1 calc R U . . .
H01K H -0.011116 0.186644 0.446320 0.127 Uiso 1 1 calc R U . . .
C43 C 0.3339(11) 0.5952(9) 0.1806(9) 0.076(4) Uani 1 1 d . . . . .
H01L H 0.381679 0.632015 0.187581 0.115 Uiso 1 1 calc R U . . .
H01M H 0.273969 0.576014 0.240488 0.115 Uiso 1 1 calc R U . . .
H01N H 0.316481 0.630385 0.130435 0.115 Uiso 1 1 calc R U . . .
C33 C 0.5298(10) 0.8100(10) 0.6204(9) 0.075(4) Uani 1 1 d . . . . .
H01O H 0.559411 0.871667 0.582493 0.113 Uiso 1 1 calc R U . . .
H01P H 0.521427 0.801005 0.685535 0.113 Uiso 1 1 calc R U . . .
H01Q H 0.464976 0.799628 0.620597 0.113 Uiso 1 1 calc R U . . .
C52 C 0.3412(15) 0.0959(10) 0.2426(10) 0.100(6) Uani 1 1 d . . . . .
H01R H 0.332765 0.065752 0.199915 0.151 Uiso 1 1 calc R U . . .
H01S H 0.333922 0.050958 0.301125 0.151 Uiso 1 1 calc R U . . .
H01T H 0.407351 0.129698 0.211642 0.151 Uiso 1 1 calc R U . . .
C42 C 0.4165(14) 0.2339(11) -0.0809(10) 0.109(7) Uani 1 1 d . . . . .
H01U H 0.442242 0.243138 -0.149313 0.164 Uiso 1 1 calc R U . . .
H01V H 0.385070 0.172084 -0.047022 0.164 Uiso 1 1 calc R U . . .
H01W H 0.471270 0.244858 -0.065015 0.164 Uiso 1 1 calc R U . . .
C27 C 0.9269(9) 0.6692(9) 0.2063(8) 0.068(4) Uani 1 1 d . . . . .
H01X H 0.977713 0.683142 0.140852 0.102 Uiso 1 1 calc R U . . .
H01Y H 0.889230 0.610917 0.223819 0.102 Uiso 1 1 calc R U . . .
H H 0.958815 0.667060 0.248878 0.102 Uiso 1 1 calc R U . . .
B1 B 0.7091(11) 0.6459(9) 0.3793(9) 0.049(3) Uani 1 1 d . . . . .
H01Z H 0.752493 0.596484 0.379854 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1481(14) 0.4483(13) -0.0584(10) 0.114(7) Uani 1 1 d . . . . .
H01 H 0.164207 0.508892 -0.057687 0.171 Uiso 1 1 calc R U . . .
HA H 0.081082 0.424218 -0.009338 0.171 Uiso 1 1 calc R U . . .
HB H 0.151104 0.450697 -0.120646 0.171 Uiso 1 1 calc R U . . .
C12 C 0.0323(11) 0.9553(11) 0.3524(12) 0.085(5) Uani 1 1 d . . . . .
H0AA H 0.095255 0.982127 0.339756 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6493(12) 0.4498(8) 0.3681(9) 0.072(4) Uani 1 1 d . . . . .
H1AA H 0.717725 0.471547 0.321136 0.109 Uiso 1 1 calc R U . . .
HC H 0.622566 0.403224 0.351194 0.109 Uiso 1 1 calc R U . . .
HD H 0.648143 0.424577 0.430881 0.109 Uiso 1 1 calc R U . . .
C5 C 0.0320(13) 0.3982(14) 0.1846(10) 0.111(7) Uani 1 1 d . . . . .
C50 C 0.1762(14) 0.1476(12) 0.3457(10) 0.088(5) Uani 1 1 d . . . . .
H2AA H 0.153090 0.097392 0.400689 0.106 Uiso 1 1 calc R U . . .
C7 C 0.2467(11) 0.8365(12) 0.4374(10) 0.086(5) Uani 1 1 d . . . . .
C23 C 0.7665(12) 0.9610(12) 0.1587(12) 0.099(5) Uani 1 1 d . . . . .
H3AA H 0.827325 0.995636 0.106299 0.149 Uiso 1 1 calc R U . . .
HE H 0.743558 0.989739 0.209708 0.149 Uiso 1 1 calc R U . . .
HF H 0.715134 0.958966 0.136040 0.149 Uiso 1 1 calc R U . . .
C8 C 0.2060(10) 0.8288(11) 0.3844(10) 0.079(4) Uani 1 1 d . . . . .
B2 B 0.3546(13) 0.2954(11) 0.1083(10) 0.070(4) Uani 1 1 d . . . . .
H4AA H 0.409658 0.257324 0.089297 0.084 Uiso 1 1 calc R U . . .
C47 C 0.5698(11) 0.3548(12) 0.0916(10) 0.095(5) Uani 1 1 d . . . . .
H5AA H 0.581183 0.339400 0.033463 0.142 Uiso 1 1 calc R U . . .
HG H 0.555503 0.299702 0.143660 0.142 Uiso 1 1 calc R U . . .
HH H 0.629213 0.390302 0.081808 0.142 Uiso 1 1 calc R U . . .
C13 C -0.0491(13) 1.0050(11) 0.3746(14) 0.100(6) Uani 1 1 d . . . . .
H020 H -0.040619 1.064509 0.377054 0.120 Uiso 1 1 calc R U . . .
C1 C 0.4283(12) 0.8222(10) 0.4564(10) 0.080(4) Uani 1 1 d . U . . .
C22 C 0.178(3) 0.831(4) 0.127(2) 0.089(9) Uani 0.40(4) 1 d D U P A 1
H1 H 0.109328 0.811939 0.155407 0.107 Uiso 0.40(4) 1 calc R U P A 1
C18 C 0.3264(19) 0.867(4) 0.144(2) 0.084(9) Uani 0.40(4) 1 d D U P A 1
H2 H 0.359857 0.873162 0.180993 0.101 Uiso 0.40(4) 1 calc R U P A 1
C21 C 0.232(4) 0.850(4) 0.030(2) 0.088(8) Uani 0.40(4) 1 d D U P A 1
H4 H 0.198721 0.847297 -0.007776 0.106 Uiso 0.40(4) 1 calc R U P A 1
C19 C 0.380(2) 0.886(4) 0.044(3) 0.091(8) Uani 0.40(4) 1 d D U P A 1
H5 H 0.449075 0.906412 0.015624 0.109 Uiso 0.40(4) 1 calc R U P A 1
C20 C 0.336(4) 0.874(4) -0.013(2) 0.079(7) Uani 0.40(4) 1 d D U P A 1
H0AB H 0.373912 0.882398 -0.078373 0.095 Uiso 0.40(4) 1 calc R U P A 1
C18A C 0.3146(19) 0.892(3) 0.1584(18) 0.084(7) Uani 0.60(4) 1 d D U P A 2
H2A H 0.329276 0.910780 0.202983 0.101 Uiso 0.60(4) 1 calc R U P A 2
C19A C 0.3830(19) 0.916(2) 0.0613(19) 0.089(6) Uani 0.60(4) 1 d D U P A 2
H5A H 0.444082 0.950710 0.041703 0.107 Uiso 0.60(4) 1 calc R U P A 2
C20A C 0.364(3) 0.890(3) -0.0053(18) 0.087(7) Uani 0.60(4) 1 d D U P A 2
H0AC H 0.408265 0.911184 -0.070475 0.104 Uiso 0.60(4) 1 calc R U P A 2
C21A C 0.277(3) 0.832(2) 0.0239(16) 0.083(6) Uani 0.60(4) 1 d D U P A 2
H4A H 0.264401 0.811222 -0.020683 0.099 Uiso 0.60(4) 1 calc R U P A 2
C22A C 0.210(2) 0.807(2) 0.1184(15) 0.075(7) Uani 0.60(4) 1 d D U P A 2
H1A H 0.151974 0.767033 0.138754 0.090 Uiso 0.60(4) 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
W1 C1 1.824(15) . ?
W1 C3 1.978(15) . ?
W1 C4 2.013(12) . ?
W1 N3 2.198(9) . ?
W1 N5 2.222(9) . ?
W1 N1 2.272(10) . ?
W2 C2 1.852(13) . ?
W2 C5 1.979(16) . ?
W2 C6 1.98(2) . ?
W2 N9 2.170(10) . ?
W2 N11 2.209(13) . ?
W2 N7 2.269(10) . ?
Se2 C2 1.827(13) . ?
Se2 C9 1.849(15) . ?
Se1 C7 1.812(13) . ?
Se1 C1 1.851(15) . ?
Si1 C10 1.792(15) . ?
Si1 C8 1.825(12) . ?
Si1 C11 1.851(12) . ?
Si1 C17 1.862(14) . ?
N3 N4 1.359(13) . ?
N3 C29 1.362(13) . ?
O1 C3 1.163(16) . ?
N2 C26 1.354(14) . ?
N2 N1 1.368(13) . ?
N2 B1 1.545(15) . ?
N5 N6 1.352(12) . ?
N5 C34 1.352(12) . ?
N6 C36 1.372(13) . ?
N6 B1 1.524(14) . ?
N7 N8 1.345(15) . ?
N7 C39 1.357(14) . ?
N9 C44 1.329(14) . ?
N9 N10 1.378(13) . ?
N1 C24 1.336(15) . ?
O2 C4 1.154(13) . ?
N10 C46 1.338(16) . ?
N10 B2 1.568(18) . ?
N4 C31 1.382(14) . ?
N4 B1 1.514(15) . ?
N12 N11 1.346(15) . ?
N12 C51 1.385(16) . ?
N12 B2 1.513(17) . ?
N8 C41 1.344(14) . ?
N8 B2 1.554(18) . ?
O4 C6 1.165(19) . ?
C36 C35 1.387(16) . ?
C36 C37 1.490(17) . ?
C31 C30 1.371(17) . ?
C31 C32 1.509(18) . ?
C29 C30 1.377(17) . ?
C29 C28 1.479(18) . ?
N11 C49 1.366(17) . ?
C11 C16 1.359(15) . ?
C11 C12 1.378(18) . ?
C15 C14 1.354(17) . ?
C15 C16 1.363(18) . ?
C24 C25 1.400(18) . ?
C24 C23 1.490(19) . ?
C35 C34 1.345(16) . ?
C45 C44 1.387(18) . ?
C45 C46 1.40(2) . ?
C34 C33 1.456(16) . ?
C25 C26 1.348(17) . ?
C10 C9 1.223(17) . ?
O3 C5 1.177(18) . ?
C17 C18 1.35(2) . ?
C17 C18A 1.35(2) . ?
C17 C22A 1.418(19) . ?
C17 C22 1.42(2) . ?
C46 C47 1.46(2) . ?
C26 C27 1.439(17) . ?
C39 C40 1.38(2) . ?
C39 C38 1.44(2) . ?
C41 C40 1.38(2) . ?
C41 C42 1.48(2) . ?
C51 C50 1.36(2) . ?
C51 C52 1.45(2) . ?
C44 C43 1.496(18) . ?
C49 C50 1.40(2) . ?
C49 C48 1.48(2) . ?
C14 C13 1.357(19) . ?
C12 C13 1.38(2) . ?
C7 C8 1.241(17) . ?
C22 C21 1.35(3) . ?
C18 C19 1.39(3) . ?
C21 C20 1.39(3) . ?
C19 C20 1.35(3) . ?
C18A C19A 1.39(2) . ?
C19A C20A 1.35(3) . ?
C20A C21A 1.39(3) . ?
C21A C22A 1.35(2) . ?

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
C1 W1 C3 84.7(6) . . ?
C1 W1 C4 83.6(5) . . ?
C3 W1 C4 83.3(5) . . ?
C1 W1 N3 102.0(5) . . ?
C3 W1 N3 173.1(4) . . ?
C4 W1 N3 99.3(4) . . ?
C1 W1 N5 102.8(5) . . ?
C3 W1 N5 95.2(5) . . ?
C4 W1 N5 173.2(4) . . ?
N3 W1 N5 81.4(3) . . ?
C1 W1 N1 173.5(5) . . ?
C3 W1 N1 91.8(4) . . ?
C4 W1 N1 90.5(4) . . ?
N3 W1 N1 81.8(4) . . ?
N5 W1 N1 82.9(3) . . ?
C2 W2 C5 82.4(6) . . ?
C2 W2 C6 85.4(5) . . ?
C5 W2 C6 86.1(7) . . ?
C2 W2 N9 104.3(4) . . ?
C5 W2 N9 173.3(6) . . ?
C6 W2 N9 94.7(5) . . ?
C2 W2 N11 100.0(4) . . ?
C5 W2 N11 97.1(7) . . ?
C6 W2 N11 174.0(5) . . ?
N9 W2 N11 81.6(4) . . ?
C2 W2 N7 173.6(5) . . ?
C5 W2 N7 91.8(6) . . ?
C6 W2 N7 91.5(5) . . ?
N9 W2 N7 81.6(3) . . ?
N11 W2 N7 83.3(4) . . ?
C2 Se2 C9 97.5(5) . . ?
C7 Se1 C1 99.3(5) . . ?
C10 Si1 C8 112.5(7) . . ?
C10 Si1 C11 106.6(6) . . ?
C8 Si1 C11 108.2(6) . . ?
C10 Si1 C17 106.9(6) . . ?
C8 Si1 C17 108.0(6) . . ?
C11 Si1 C17 114.6(6) . . ?
N4 N3 C29 107.2(10) . . ?
N4 N3 W1 120.7(6) . . ?
C29 N3 W1 132.2(9) . . ?
C26 N2 N1 109.9(10) . . ?
C26 N2 B1 131.5(10) . . ?
N1 N2 B1 118.6(9) . . ?
N6 N5 C34 108.9(9) . . ?
N6 N5 W1 119.7(6) . . ?
C34 N5 W1 131.1(8) . . ?
N5 N6 C36 108.0(9) . . ?
N5 N6 B1 120.6(8) . . ?
C36 N6 B1 131.4(10) . . ?
N8 N7 C39 108.3(11) . . ?
N8 N7 W2 118.9(6) . . ?
C39 N7 W2 132.5(11) . . ?
C44 N9 N10 105.0(10) . . ?
C44 N9 W2 132.9(9) . . ?
N10 N9 W2 122.0(7) . . ?
C24 N1 N2 106.4(10) . . ?
C24 N1 W1 133.8(9) . . ?
N2 N1 W1 119.7(8) . . ?
C46 N10 N9 112.1(11) . . ?
C46 N10 B2 129.2(13) . . ?
N9 N10 B2 118.4(11) . . ?
N3 N4 C31 109.1(9) . . ?
N3 N4 B1 120.3(9) . . ?
C31 N4 B1 130.6(11) . . ?
N11 N12 C51 110.6(11) . . ?
N11 N12 B2 119.8(12) . . ?
C51 N12 B2 129.3(14) . . ?
C41 N8 N7 110.0(11) . . ?
C41 N8 B2 129.1(14) . . ?
N7 N8 B2 120.9(10) . . ?
N6 C36 C35 106.6(11) . . ?
N6 C36 C37 122.5(10) . . ?
C35 C36 C37 130.9(10) . . ?
O2 C4 W1 174.8(10) . . ?
C30 C31 N4 107.2(11) . . ?
C30 C31 C32 129.6(11) . . ?
N4 C31 C32 123.1(11) . . ?
N3 C29 C30 109.2(12) . . ?
N3 C29 C28 120.5(11) . . ?
C30 C29 C28 130.4(11) . . ?
N12 N11 C49 108.0(12) . . ?
N12 N11 W2 121.7(8) . . ?
C49 N11 W2 130.2(10) . . ?
C16 C11 C12 115.9(12) . . ?
C16 C11 Si1 125.8(10) . . ?
C12 C11 Si1 118.3(9) . . ?
C14 C15 C16 120.7(12) . . ?
Se2 C2 W2 167.0(7) . . ?
N1 C24 C25 109.2(12) . . ?
N1 C24 C23 123.0(13) . . ?
C25 C24 C23 127.8(13) . . ?
C34 C35 C36 108.3(10) . . ?
O1 C3 W1 177.3(11) . . ?
C44 C45 C46 105.7(11) . . ?
C35 C34 N5 108.2(10) . . ?
C35 C34 C33 128.8(10) . . ?
N5 C34 C33 122.8(11) . . ?
C26 C25 C24 106.8(11) . . ?
C9 C10 Si1 170.8(11) . . ?
C11 C16 C15 122.7(12) . . ?
C18A C17 C22A 119.2(17) . . ?
C18 C17 C22 118(2) . . ?
C18 C17 Si1 129.3(18) . . ?
C18A C17 Si1 118.0(14) . . ?
C22A C17 Si1 122.5(13) . . ?
C22 C17 Si1 112.5(17) . . ?
C31 C30 C29 107.3(11) . . ?
N10 C46 C45 105.9(13) . . ?
N10 C46 C47 124.9(15) . . ?
C45 C46 C47 129.2(14) . . ?
C25 C26 N2 107.7(11) . . ?
C25 C26 C27 128.8(11) . . ?
N2 C26 C27 123.4(11) . . ?
O4 C6 W2 175.4(14) . . ?
C10 C9 Se2 174.1(12) . . ?
N7 C39 C40 107.2(14) . . ?
N7 C39 C38 124.3(14) . . ?
C40 C39 C38 128.3(12) . . ?
N8 C41 C40 106.6(13) . . ?
N8 C41 C42 124.1(15) . . ?
C40 C41 C42 129.2(12) . . ?
C50 C51 N12 105.5(15) . . ?
C50 C51 C52 130.1(15) . . ?
N12 C51 C52 124.5(14) . . ?
N9 C44 C45 111.3(12) . . ?
N9 C44 C43 121.7(12) . . ?
C45 C44 C43 127.0(12) . . ?
C39 C40 C41 107.9(11) . . ?
N11 C49 C50 106.7(14) . . ?
N11 C49 C48 124.8(14) . . ?
C50 C49 C48 128.5(15) . . ?
C15 C14 C13 118.6(13) . . ?
N4 B1 N6 110.8(10) . . ?
N4 B1 N2 108.1(8) . . ?
N6 B1 N2 109.9(9) . . ?
C13 C12 C11 121.8(12) . . ?
O3 C5 W2 172.2(19) . . ?
C51 C50 C49 109.1(15) . . ?
C8 C7 Se1 173.8(15) . . ?
C7 C8 Si1 173.5(15) . . ?
N12 B2 N8 109.5(12) . . ?
N12 B2 N10 108.8(10) . . ?
N8 B2 N10 108.6(11) . . ?
C14 C13 C12 120.3(14) . . ?
W1 C1 Se1 168.0(9) . . ?
C21 C22 C17 121(3) . . ?
C17 C18 C19 120(3) . . ?
C22 C21 C20 121(3) . . ?
C20 C19 C18 122(3) . . ?
C19 C20 C21 118(2) . . ?
C17 C18A C19A 119(2) . . ?
C20A C19A C18A 122(2) . . ?
C19A C20A C21A 120(2) . . ?
C22A C21A C20A 119(2) . . ?
C21A C22A C17 121(2) . . ?

_refine_diff_density_max         2.523
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.151



####################################################################### 
# 
# 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_Compound_10
_database_code_depnum_ccdc_archive 'CCDC 1907304'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H37 B N6 O2 Se Si W'
_chemical_formula_sum            'C38 H37 B N6 O2 Se Si W'
_chemical_formula_weight         911.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1346(3)
_cell_length_b                   11.8723(3)
_cell_length_c                   18.7804(5)
_cell_angle_alpha                107.522(2)
_cell_angle_beta                 99.643(2)
_cell_angle_gamma                95.782(2)
_cell_volume                     2096.74(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7760
_cell_measurement_theta_min      4.4880
_cell_measurement_theta_max      73.7010

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.667
_shelx_estimated_absorpt_T_min   0.153
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            13026
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.943
_diffrn_reflns_theta_max         73.857
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8184
_reflns_number_gt                7402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8184
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
W1 W 0.73042(2) 0.69359(2) 0.87182(2) 0.04730(8) Uani 1 1 d . . . . .
Se1 Se 0.89890(7) 0.73023(5) 0.71994(4) 0.06755(16) Uani 1 1 d . . . . .
Si1 Si 0.85094(13) 0.32337(12) 0.54742(7) 0.0551(3) Uani 1 1 d . . . . .
N5 N 0.6095(4) 0.8408(3) 0.8829(2) 0.0498(8) Uani 1 1 d . . . . .
N6 N 0.4851(4) 0.8318(4) 0.9020(2) 0.0528(8) Uani 1 1 d . . . . .
N3 N 0.5297(3) 0.5802(3) 0.8160(2) 0.0491(7) Uani 1 1 d . . . . .
N4 N 0.4145(4) 0.6108(3) 0.8413(2) 0.0505(8) Uani 1 1 d . . . . .
N1 N 0.6582(4) 0.6931(4) 0.9797(2) 0.0534(8) Uani 1 1 d . . . . .
N2 N 0.5224(4) 0.6931(3) 0.9805(2) 0.0523(8) Uani 1 1 d . . . . .
O2 O 0.8894(5) 0.4793(5) 0.8698(4) 0.0943(15) Uani 1 1 d . . . . .
C1 C 0.8034(5) 0.7016(4) 0.7899(3) 0.0562(10) Uani 1 1 d . . . . .
C3 C 0.8296(5) 0.5534(5) 0.8711(4) 0.0636(12) Uani 1 1 d . . . . .
O1 O 1.0068(5) 0.8508(6) 0.9673(4) 0.116(2) Uani 1 1 d . . . . .
C18 C 0.5185(7) 1.0039(5) 0.8823(3) 0.0684(13) Uani 1 1 d . . . . .
H18 H 0.5067 1.0779 0.8771 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8836(5) 0.5758(5) 0.6547(3) 0.0575(10) Uani 1 1 d . . . . .
C19 C 0.4287(6) 0.9298(5) 0.9016(3) 0.0602(11) Uani 1 1 d . . . . .
C17 C 0.6307(6) 0.9472(4) 0.8719(3) 0.0594(11) Uani 1 1 d . . . . .
C5 C 0.8752(5) 0.4773(5) 0.6127(3) 0.0606(11) Uani 1 1 d . . . . .
C27 C 0.7298(6) 0.3091(5) 0.4567(3) 0.0614(11) Uani 1 1 d . . . . .
C8 C 0.6160(8) 0.6590(5) 1.0846(3) 0.0745(16) Uani 1 1 d . . . . .
H8 H 0.6285 0.6442 1.1310 0.089 Uiso 1 1 calc R U . . .
C33 C 0.7777(5) 0.2251(5) 0.5971(3) 0.0599(11) Uani 1 1 d . . . . .
C14 C 0.3047(5) 0.5356(5) 0.7943(3) 0.0600(11) Uani 1 1 d . . . . .
C21 C 1.0178(5) 0.2839(5) 0.5271(3) 0.0604(11) Uani 1 1 d . . . . .
C16 C 0.7591(7) 0.9912(6) 0.8521(4) 0.0781(16) Uani 1 1 d . . . . .
H16A H 0.8356 0.9807 0.8859 0.117 Uiso 1 1 calc R U . . .
H16B H 0.7633 1.0745 0.8574 0.117 Uiso 1 1 calc R U . . .
H16C H 0.7606 0.9465 0.8004 0.117 Uiso 1 1 calc R U . . .
B1 B 0.4266(5) 0.7161(5) 0.9152(3) 0.0537(11) Uani 1 1 d . . . . .
H1 H 0.3370 0.7230 0.9276 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3488(6) 0.4540(5) 0.7382(3) 0.0658(12) Uani 1 1 d . . . . .
H13 H 0.2952 0.3914 0.6978 0.079 Uiso 1 1 calc R U . . .
C2 C 0.9072(5) 0.7974(6) 0.9355(3) 0.0713(14) Uani 1 1 d . . . . .
C7 C 0.7147(7) 0.6724(5) 1.0440(3) 0.0667(13) Uani 1 1 d . . . . .
C22 C 1.0291(8) 0.1654(7) 0.4938(6) 0.103(3) Uani 1 1 d . . . . .
H22 H 0.9550 0.1061 0.4843 0.124 Uiso 1 1 calc R U . . .
C12 C 0.4901(5) 0.4833(4) 0.7535(3) 0.0580(10) Uani 1 1 d . . . . .
C11 C 0.5849(7) 0.4234(6) 0.7092(4) 0.0854(19) Uani 1 1 d . . . . .
H11A H 0.6195 0.4734 0.6825 0.128 Uiso 1 1 calc R U . . .
H11B H 0.5383 0.3484 0.6731 0.128 Uiso 1 1 calc R U . . .
H11C H 0.6587 0.4095 0.7431 0.128 Uiso 1 1 calc R U . . .
C15 C 0.1639(6) 0.5463(7) 0.8048(4) 0.0842(18) Uani 1 1 d . . . . .
H15A H 0.1576 0.5475 0.8554 0.126 Uiso 1 1 calc R U . . .
H15B H 0.1025 0.4792 0.7681 0.126 Uiso 1 1 calc R U . . .
H15C H 0.1407 0.6190 0.7974 0.126 Uiso 1 1 calc R U . . .
C34 C 0.8405(7) 0.2348(8) 0.6711(4) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.9192 0.2900 0.6953 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2926(7) 0.9478(6) 0.9199(4) 0.0796(16) Uani 1 1 d . . . . .
H20A H 0.2233 0.8919 0.8802 0.119 Uiso 1 1 calc R U . . .
H20B H 0.2786 1.0279 0.9236 0.119 Uiso 1 1 calc R U . . .
H20C H 0.2887 0.9349 0.9677 0.119 Uiso 1 1 calc R U . . .
C26 C 1.1299(6) 0.3671(6) 0.5407(3) 0.0708(13) Uani 1 1 d . . . . .
H26 H 1.1251 0.4475 0.5632 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4975(7) 0.6713(4) 1.0441(3) 0.0682(14) Uani 1 1 d . . . . .
C6 C 0.8619(8) 0.6675(8) 1.0649(4) 0.095(2) Uani 1 1 d . . . . .
H6A H 0.8846 0.6006 1.0280 0.142 Uiso 1 1 calc R U . . .
H6B H 0.8821 0.6586 1.1145 0.142 Uiso 1 1 calc R U . . .
H6C H 0.9140 0.7402 1.0656 0.142 Uiso 1 1 calc R U . . .
C30 C 0.5417(9) 0.2828(7) 0.3246(4) 0.098(2) Uani 1 1 d . . . . .
H30 H 0.4781 0.2715 0.2802 0.117 Uiso 1 1 calc R U . . .
C38 C 0.6589(7) 0.1456(6) 0.5658(4) 0.0816(17) Uani 1 1 d . . . . .
H38 H 0.6123 0.1391 0.5173 0.098 Uiso 1 1 calc R U . . .
C28 C 0.6037(7) 0.3431(7) 0.4590(4) 0.0825(18) Uani 1 1 d . . . . .
H28 H 0.5811 0.3760 0.5061 0.099 Uiso 1 1 calc R U . . .
C36 C 0.6723(10) 0.0812(9) 0.6750(5) 0.108(3) Uani 1 1 d . . . . .
H36 H 0.6392 0.0304 0.6994 0.129 Uiso 1 1 calc R U . . .
C29 C 0.5101(8) 0.3295(8) 0.3931(5) 0.098(2) Uani 1 1 d . . . . .
H29 H 0.4257 0.3526 0.3961 0.118 Uiso 1 1 calc R U . . .
C24 C 1.2595(7) 0.2190(8) 0.4895(5) 0.098(2) Uani 1 1 d . . . . .
H24 H 1.3408 0.1973 0.4776 0.118 Uiso 1 1 calc R U . . .
C31 C 0.6666(11) 0.2522(8) 0.3202(4) 0.108(3) Uani 1 1 d . . . . .
H31 H 0.6886 0.2223 0.2727 0.130 Uiso 1 1 calc R U . . .
C25 C 1.2502(7) 0.3358(7) 0.5220(5) 0.0881(19) Uani 1 1 d . . . . .
H25 H 1.3248 0.3948 0.5316 0.106 Uiso 1 1 calc R U . . .
C37 C 0.6070(9) 0.0757(7) 0.6041(5) 0.100(2) Uani 1 1 d . . . . .
H37 H 0.5258 0.0235 0.5812 0.120 Uiso 1 1 calc R U . . .
C10 C 0.3588(8) 0.6622(6) 1.0608(4) 0.088(2) Uani 1 1 d . . . . .
H10A H 0.3081 0.7132 1.0398 0.132 Uiso 1 1 calc R U . . .
H10B H 0.3654 0.6867 1.1150 0.132 Uiso 1 1 calc R U . . .
H10C H 0.3134 0.5809 1.0382 0.132 Uiso 1 1 calc R U . . .
C35 C 0.7876(10) 0.1633(10) 0.7093(5) 0.117(3) Uani 1 1 d . . . . .
H35 H 0.8309 0.1714 0.7588 0.141 Uiso 1 1 calc R U . . .
C32 C 0.7626(8) 0.2649(7) 0.3863(4) 0.0882(19) Uani 1 1 d . . . . .
H32 H 0.8477 0.2438 0.3827 0.106 Uiso 1 1 calc R U . . .
C23 C 1.1492(9) 0.1340(8) 0.4746(7) 0.124(4) Uani 1 1 d . . . . .
H23 H 1.1545 0.0540 0.4512 0.149 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.838(5) . ?
W1 C3 2.027(5) . ?
W1 C2 2.027(5) . ?
W1 N5 2.214(3) . ?
W1 N3 2.221(3) . ?
W1 N1 2.268(4) . ?
Se1 C1 1.846(5) . ?
Se1 C4 1.848(5) . ?
Si1 C5 1.834(6) . ?
Si1 C33 1.869(6) . ?
Si1 C21 1.869(5) . ?
Si1 C27 1.876(5) . ?
N5 C17 1.342(6) . ?
N5 N6 1.369(5) . ?
N6 C19 1.349(6) . ?
N6 B1 1.546(7) . ?
N3 C12 1.341(6) . ?
N3 N4 1.373(5) . ?
N4 C14 1.346(6) . ?
N4 B1 1.540(7) . ?
N1 C7 1.349(6) . ?
N1 N2 1.378(6) . ?
N2 C9 1.353(6) . ?
N2 B1 1.543(7) . ?
O2 C3 1.115(6) . ?
O1 C2 1.104(7) . ?
C18 C19 1.369(9) . ?
C18 C17 1.391(8) . ?
C4 C5 1.182(8) . ?
C19 C20 1.496(8) . ?
C17 C16 1.498(8) . ?
C27 C32 1.378(8) . ?
C27 C28 1.382(8) . ?
C8 C9 1.356(9) . ?
C8 C7 1.380(9) . ?
C33 C38 1.373(9) . ?
C33 C34 1.395(8) . ?
C14 C13 1.371(8) . ?
C14 C15 1.485(8) . ?
C21 C26 1.362(8) . ?
C21 C22 1.382(9) . ?
C13 C12 1.399(8) . ?
C7 C6 1.490(9) . ?
C22 C23 1.381(10) . ?
C12 C11 1.473(8) . ?
C34 C35 1.388(10) . ?
C26 C25 1.380(9) . ?
C9 C10 1.491(9) . ?
C30 C29 1.344(12) . ?
C30 C31 1.361(12) . ?
C38 C37 1.371(10) . ?
C28 C29 1.383(9) . ?
C36 C37 1.363(12) . ?
C36 C35 1.368(13) . ?
C24 C25 1.357(11) . ?
C24 C23 1.358(12) . ?
C31 C32 1.400(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
C1 W1 C3 86.8(2) . . ?
C1 W1 C2 84.7(2) . . ?
C3 W1 C2 85.6(3) . . ?
C1 W1 N5 100.15(18) . . ?
C3 W1 N5 172.99(17) . . ?
C2 W1 N5 96.1(2) . . ?
C1 W1 N3 102.58(18) . . ?
C3 W1 N3 94.50(19) . . ?
C2 W1 N3 172.71(19) . . ?
N5 W1 N3 82.91(15) . . ?
C1 W1 N1 174.88(18) . . ?
C3 W1 N1 92.55(19) . . ?
C2 W1 N1 90.2(2) . . ?
N5 W1 N1 80.67(14) . . ?
N3 W1 N1 82.53(15) . . ?
C1 Se1 C4 99.9(2) . . ?
C5 Si1 C33 106.5(2) . . ?
C5 Si1 C21 109.7(2) . . ?
C33 Si1 C21 110.3(2) . . ?
C5 Si1 C27 109.5(2) . . ?
C33 Si1 C27 110.1(3) . . ?
C21 Si1 C27 110.6(2) . . ?
C17 N5 N6 106.3(4) . . ?
C17 N5 W1 132.3(3) . . ?
N6 N5 W1 121.4(3) . . ?
C19 N6 N5 110.4(4) . . ?
C19 N6 B1 129.9(4) . . ?
N5 N6 B1 119.6(3) . . ?
C12 N3 N4 106.8(4) . . ?
C12 N3 W1 132.0(3) . . ?
N4 N3 W1 120.9(3) . . ?
C14 N4 N3 110.0(4) . . ?
C14 N4 B1 130.4(4) . . ?
N3 N4 B1 119.5(4) . . ?
C7 N1 N2 106.4(4) . . ?
C7 N1 W1 133.7(4) . . ?
N2 N1 W1 118.8(3) . . ?
C9 N2 N1 109.0(4) . . ?
C9 N2 B1 130.7(5) . . ?
N1 N2 B1 120.3(3) . . ?
W1 C1 Se1 170.1(3) . . ?
O2 C3 W1 176.5(5) . . ?
C19 C18 C17 106.8(4) . . ?
C5 C4 Se1 179.2(5) . . ?
N6 C19 C18 107.1(5) . . ?
N6 C19 C20 123.7(5) . . ?
C18 C19 C20 129.2(5) . . ?
N5 C17 C18 109.3(5) . . ?
N5 C17 C16 122.2(5) . . ?
C18 C17 C16 128.5(5) . . ?
C4 C5 Si1 176.5(5) . . ?
C32 C27 C28 117.9(6) . . ?
C32 C27 Si1 121.8(5) . . ?
C28 C27 Si1 120.3(4) . . ?
C9 C8 C7 107.1(5) . . ?
C38 C33 C34 116.6(6) . . ?
C38 C33 Si1 123.3(5) . . ?
C34 C33 Si1 120.0(5) . . ?
N4 C14 C13 107.6(5) . . ?
N4 C14 C15 123.4(5) . . ?
C13 C14 C15 129.0(5) . . ?
C26 C21 C22 117.2(5) . . ?
C26 C21 Si1 123.2(4) . . ?
C22 C21 Si1 119.5(5) . . ?
N4 B1 N2 108.7(4) . . ?
N4 B1 N6 108.2(4) . . ?
N2 B1 N6 110.4(4) . . ?
C14 C13 C12 106.7(5) . . ?
O1 C2 W1 176.3(7) . . ?
N1 C7 C8 109.3(5) . . ?
N1 C7 C6 123.0(6) . . ?
C8 C7 C6 127.7(5) . . ?
C23 C22 C21 120.8(7) . . ?
N3 C12 C13 108.9(5) . . ?
N3 C12 C11 123.3(5) . . ?
C13 C12 C11 127.7(5) . . ?
C35 C34 C33 121.1(7) . . ?
C21 C26 C25 122.0(6) . . ?
N2 C9 C8 108.2(5) . . ?
N2 C9 C10 122.2(6) . . ?
C8 C9 C10 129.6(5) . . ?
C29 C30 C31 120.1(7) . . ?
C37 C38 C33 121.9(7) . . ?
C27 C28 C29 121.8(7) . . ?
C37 C36 C35 118.4(7) . . ?
C30 C29 C28 119.8(8) . . ?
C25 C24 C23 119.5(7) . . ?
C30 C31 C32 121.0(7) . . ?
C24 C25 C26 119.9(7) . . ?
C36 C37 C38 121.2(8) . . ?
C36 C35 C34 120.6(8) . . ?
C27 C32 C31 119.4(7) . . ?
C24 C23 C22 120.5(8) . . ?

_refine_diff_density_max         1.639
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1907303'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 B N6 O2 Se W'
_chemical_formula_sum            'C27 H29 B N6 O2 Se W'
_chemical_formula_weight         743.18

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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 '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                   10.0844(7)
_cell_length_b                   13.1954(16)
_cell_length_c                   21.8026(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.803(6)
_cell_angle_gamma                90
_cell_volume                     2839.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    2746
_cell_measurement_theta_min      4.1030
_cell_measurement_theta_max      25.1800

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.384
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            16511
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.450
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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             4994
_reflns_number_gt                3552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0419P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4994
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
W1 W 0.64039(3) 0.69959(4) 0.42657(2) 0.02682(15) Uani 1 1 d . . . . .
Se1 Se 0.88069(11) 0.48780(11) 0.43059(5) 0.0486(4) Uani 1 1 d . . . . .
N5 N 0.7600(7) 0.8393(7) 0.4216(3) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.5507(7) 0.7372(7) 0.3271(3) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.5241(7) 0.8351(6) 0.3089(3) 0.0228(19) Uani 1 1 d . . . . .
O2 O 0.4459(7) 0.5079(7) 0.4309(3) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.4865(7) 0.8168(7) 0.4432(3) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.7052(9) 0.6819(9) 0.5194(4) 0.034(3) Uani 1 1 d . . . . .
O1 O 0.7436(7) 0.6712(7) 0.5717(3) 0.054(2) Uani 1 1 d . . . . .
N6 N 0.7061(7) 0.9212(7) 0.3869(3) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.4695(6) 0.9042(7) 0.4084(3) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.5173(10) 0.5810(10) 0.4298(4) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.7604(9) 0.5984(9) 0.4213(4) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.5266(10) 0.5681(9) 0.2770(4) 0.039(3) Uani 1 1 d . . . . .
H11A H 0.6160 0.5500 0.2990 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5117 0.5420 0.2351 0.058 Uiso 1 1 calc R U . . .
H11C H 0.4608 0.5399 0.2984 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4694(8) 0.8381(9) 0.2468(4) 0.027(3) Uani 1 1 d . . . . .
C19 C 0.8016(9) 0.9914(8) 0.3867(4) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.8925(8) 0.8615(10) 0.4432(4) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.7706(10) 1.0889(9) 0.3511(4) 0.039(3) Uani 1 1 d . . . . .
H20A H 0.7506 1.0750 0.3070 0.059 Uiso 1 1 calc R U . . .
H20B H 0.8475 1.1332 0.3609 0.059 Uiso 1 1 calc R U . . .
H20C H 0.6938 1.1208 0.3627 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7025(10) 0.3582(8) 0.3310(4) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.4296(10) 0.9364(9) 0.2136(4) 0.040(3) Uani 1 1 d . . . . .
H15A H 0.3611 0.9688 0.2315 0.060 Uiso 1 1 calc R U . . .
H15B H 0.3946 0.9234 0.1700 0.060 Uiso 1 1 calc R U . . .
H15C H 0.5074 0.9797 0.2181 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3868(10) 0.7396(10) 0.5275(5) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.3473 0.6817 0.5041 0.071 Uiso 1 1 calc R U . . .
H6B H 0.3294 0.7613 0.5551 0.071 Uiso 1 1 calc R U . . .
H6C H 0.4744 0.7219 0.5517 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5133(8) 0.6799(9) 0.2750(4) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.6432(9) 0.2708(9) 0.2311(4) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.7323 0.2767 0.2262 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5486(9) 0.2233(9) 0.1855(4) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.5755 0.1965 0.1505 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3324(9) 0.9133(10) 0.4743(4) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.2678 0.9361 0.4960 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9856(9) 0.7891(9) 0.4859(5) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.9475 0.7735 0.5217 0.062 Uiso 1 1 calc R U . . .
H16B H 1.0728 0.8201 0.4995 0.062 Uiso 1 1 calc R U . . .
H16C H 0.9954 0.7278 0.4635 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9202(9) 0.9560(9) 0.4224(5) 0.037(3) Uani 1 1 d . . . . .
H18 H 1.0033 0.9892 0.4308 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4158(10) 0.2148(9) 0.1906(5) 0.042(3) Uani 1 1 d . . . . .
C21 C 0.6063(9) 0.3095(9) 0.2837(4) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.3759(9) 0.9640(9) 0.4271(4) 0.033(3) Uani 1 1 d . . . . .
C13 C 0.4634(8) 0.7431(9) 0.2245(4) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.4318 0.7233 0.1832 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3115(10) 0.1669(11) 0.1394(5) 0.062(4) Uani 1 1 d . . . . .
H27A H 0.2566 0.2189 0.1160 0.093 Uiso 1 1 calc R U . . .
H27B H 0.2551 0.1223 0.1577 0.093 Uiso 1 1 calc R U . . .
H27C H 0.3562 0.1290 0.1120 0.093 Uiso 1 1 calc R U . . .
B1 B 0.5546(10) 0.9211(10) 0.3572(4) 0.027(3) Uani 1 1 d . . . . .
H1 H 0.5298 0.9862 0.3364 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7777(10) 0.4056(10) 0.3709(5) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.4012(9) 0.8226(9) 0.4840(4) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.4726(9) 0.2995(9) 0.2894(5) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.4458 0.3245 0.3249 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3803(10) 0.2538(9) 0.2438(5) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.2910 0.2485 0.2485 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3345(10) 1.0633(9) 0.3981(5) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.4136 1.1033 0.3971 0.066 Uiso 1 1 calc R U . . .
H10B H 0.2789 1.0979 0.4223 0.066 Uiso 1 1 calc R U . . .
H10C H 0.2842 1.0533 0.3562 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.822(10) . ?
W1 C2 2.007(13) . ?
W1 C3 2.010(9) . ?
W1 N5 2.217(8) . ?
W1 N3 2.228(7) . ?
W1 N1 2.272(8) . ?
Se1 C4 1.843(12) . ?
Se1 C1 1.881(10) . ?
N5 C17 1.355(11) . ?
N5 N6 1.367(11) . ?
N3 C12 1.352(12) . ?
N3 N4 1.361(11) . ?
N4 C14 1.353(10) . ?
N4 B1 1.537(13) . ?
O2 C2 1.208(13) . ?
N1 C7 1.360(11) . ?
N1 N2 1.372(11) . ?
C3 O1 1.135(10) . ?
N6 C19 1.336(12) . ?
N6 B1 1.533(11) . ?
N2 C9 1.354(12) . ?
N2 B1 1.557(11) . ?
C11 C12 1.481(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 C13 1.342(14) . ?
C14 C15 1.499(14) . ?
C19 C18 1.368(13) . ?
C19 C20 1.503(14) . ?
C17 C18 1.374(15) . ?
C17 C16 1.518(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 C4 1.206(14) . ?
C5 C21 1.417(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 C7 1.476(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C12 C13 1.392(14) . ?
C22 C21 1.375(13) . ?
C22 C23 1.379(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(13) . ?
C23 H23 0.9300 . ?
C8 C9 1.374(13) . ?
C8 C7 1.377(15) . ?
C8 H8 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18 0.9300 . ?
C24 C25 1.382(14) . ?
C24 C27 1.507(14) . ?
C21 C26 1.385(12) . ?
C9 C10 1.478(14) . ?
C13 H13 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
B1 H1 0.9800 . ?
C26 C25 1.357(14) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
C1 W1 C2 81.6(4) . . ?
C1 W1 C3 84.0(4) . . ?
C2 W1 C3 87.1(4) . . ?
C1 W1 N5 103.4(4) . . ?
C2 W1 N5 174.9(4) . . ?
C3 W1 N5 94.4(3) . . ?
C1 W1 N3 104.1(3) . . ?
C2 W1 N3 94.4(3) . . ?
C3 W1 N3 171.9(4) . . ?
N5 W1 N3 83.3(3) . . ?
C1 W1 N1 173.5(3) . . ?
C2 W1 N1 94.5(4) . . ?
C3 W1 N1 90.6(3) . . ?
N5 W1 N1 80.7(3) . . ?
N3 W1 N1 81.3(3) . . ?
C4 Se1 C1 97.0(5) . . ?
C17 N5 N6 105.8(8) . . ?
C17 N5 W1 132.1(7) . . ?
N6 N5 W1 121.7(5) . . ?
C12 N3 N4 106.3(7) . . ?
C12 N3 W1 132.9(8) . . ?
N4 N3 W1 120.8(6) . . ?
C14 N4 N3 109.7(8) . . ?
C14 N4 B1 130.3(9) . . ?
N3 N4 B1 120.0(7) . . ?
C7 N1 N2 106.8(8) . . ?
C7 N1 W1 133.4(7) . . ?
N2 N1 W1 119.8(5) . . ?
O1 C3 W1 178.9(9) . . ?
C19 N6 N5 110.2(7) . . ?
C19 N6 B1 131.0(9) . . ?
N5 N6 B1 118.8(8) . . ?
C9 N2 N1 109.9(7) . . ?
C9 N2 B1 130.7(9) . . ?
N1 N2 B1 119.4(8) . . ?
O2 C2 W1 178.0(9) . . ?
W1 C1 Se1 169.6(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 N4 108.3(9) . . ?
C13 C14 C15 130.2(9) . . ?
N4 C14 C15 121.6(10) . . ?
N6 C19 C18 108.0(10) . . ?
N6 C19 C20 121.4(8) . . ?
C18 C19 C20 130.7(9) . . ?
N5 C17 C18 109.5(9) . . ?
N5 C17 C16 121.3(10) . . ?
C18 C17 C16 129.2(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 C21 175.1(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C12 C13 108.8(10) . . ?
N3 C12 C11 121.7(9) . . ?
C13 C12 C11 129.5(10) . . ?
C21 C22 C23 120.3(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 121.5(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C9 C8 C7 108.0(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C18 C17 106.5(9) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
C23 C24 C25 117.5(10) . . ?
C23 C24 C27 121.4(10) . . ?
C25 C24 C27 121.1(9) . . ?
C22 C21 C26 118.3(9) . . ?
C22 C21 C5 120.9(9) . . ?
C26 C21 C5 120.8(9) . . ?
N2 C9 C8 106.9(10) . . ?
N2 C9 C10 122.8(9) . . ?
C8 C9 C10 130.3(10) . . ?
C14 C13 C12 106.9(8) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 B1 N4 109.4(8) . . ?
N6 B1 N2 110.3(7) . . ?
N4 B1 N2 108.9(8) . . ?
N6 B1 H1 109.4 . . ?
N4 B1 H1 109.4 . . ?
N2 B1 H1 109.4 . . ?
C5 C4 Se1 174.6(11) . . ?
N1 C7 C8 108.4(9) . . ?
N1 C7 C6 122.5(10) . . ?
C8 C7 C6 129.0(9) . . ?
C25 C26 C21 120.7(9) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C26 C25 C24 121.6(9) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         1.461
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_Compound_11
_database_code_depnum_ccdc_archive 'CCDC 1907305'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H37 B Ge N6 O2 Se W'
_chemical_formula_sum            'C38 H37 B Ge N6 O2 Se W'
_chemical_formula_weight         955.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0743(4)
_cell_length_b                   11.6156(6)
_cell_length_c                   18.7728(8)
_cell_angle_alpha                107.189(4)
_cell_angle_beta                 99.578(3)
_cell_angle_gamma                96.105(4)
_cell_volume                     2041.00(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8726
_cell_measurement_theta_min      4.4820
_cell_measurement_theta_max      73.5850

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    7.361
_shelx_estimated_absorpt_T_min   0.140
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            11845
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.020
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_full        66.578
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7154
_reflns_number_gt                6885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0720P)²+0.6961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7154
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_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
W1 W 0.26475(2) 0.30440(2) 0.12602(2) 0.02498(9) Uani 1 1 d . . . . .
Ge1 Ge 0.14936(5) 0.67802(4) 0.45588(3) 0.02983(13) Uani 1 1 d . . . . .
Se1 Se 0.09345(5) 0.25891(4) 0.27642(3) 0.03629(13) Uani 1 1 d . . . . .
N5 N 0.3860(4) 0.1543(3) 0.11630(19) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.4660(3) 0.4218(3) 0.18221(19) 0.0253(7) Uani 1 1 d . . . . .
N1 N 0.3406(4) 0.3059(3) 0.01901(19) 0.0291(7) Uani 1 1 d . . . . .
N6 N 0.5124(4) 0.1650(3) 0.09736(19) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.4783(4) 0.3076(3) 0.02002(19) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.5836(3) 0.3903(3) 0.1591(2) 0.0267(7) Uani 1 1 d . . . . .
O2 O 0.1039(4) 0.5224(3) 0.1275(3) 0.0525(10) Uani 1 1 d . . . . .
O1 O -0.0149(4) 0.1438(4) 0.0294(2) 0.0626(11) Uani 1 1 d . . . . .
C3 C 0.1649(4) 0.4452(4) 0.1269(3) 0.0340(10) Uani 1 1 d . . . . .
C17 C 0.3641(5) 0.0461(4) 0.1276(2) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.3866(6) 0.3426(4) -0.0851(3) 0.0397(11) Uani 1 1 d . . . . .
H8 H 0.3757 0.3590 -0.1311 0.048 Uiso 1 1 calc R U . . .
C1 C 0.1903(4) 0.2934(4) 0.2076(2) 0.0293(9) Uani 1 1 d . . . . .
C12 C 0.5056(5) 0.5196(4) 0.2456(2) 0.0309(9) Uani 1 1 d . . . . .
C20 C 0.7058(5) 0.0465(4) 0.0798(3) 0.0408(11) Uani 1 1 d . . . . .
H20A H 0.7100 0.0614 0.0325 0.061 Uiso 1 1 calc R U . . .
H20B H 0.7195 -0.0356 0.0753 0.061 Uiso 1 1 calc R U . . .
H20C H 0.7756 0.1028 0.1197 0.061 Uiso 1 1 calc R U . . .
C34 C -0.1402(5) 0.6341(4) 0.4590(3) 0.0373(10) Uani 1 1 d . . . . .
H34 H -0.1372 0.5529 0.4335 0.045 Uiso 1 1 calc R U . . .
C33 C -0.0239(4) 0.7208(4) 0.4779(3) 0.0330(9) Uani 1 1 d . . . . .
C11 C 0.4064(6) 0.5792(5) 0.2885(3) 0.0465(12) Uani 1 1 d . . . . .
H11A H 0.3379 0.5999 0.2545 0.070 Uiso 1 1 calc R U . . .
H11B H 0.4534 0.6520 0.3283 0.070 Uiso 1 1 calc R U . . .
H11C H 0.3638 0.5240 0.3105 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2351(5) 0.0018(4) 0.1470(3) 0.0412(11) Uani 1 1 d . . . . .
H16A H 0.2302 0.0513 0.1971 0.062 Uiso 1 1 calc R U . . .
H16B H 0.2333 -0.0816 0.1457 0.062 Uiso 1 1 calc R U . . .
H16C H 0.1587 0.0070 0.1106 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8352(5) 0.4531(5) 0.1982(3) 0.0485(12) Uani 1 1 d . . . . .
H15A H 0.8560 0.3780 0.2053 0.073 Uiso 1 1 calc R U . . .
H15B H 0.8975 0.5205 0.2354 0.073 Uiso 1 1 calc R U . . .
H15C H 0.8439 0.4527 0.1480 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6929(4) 0.4656(4) 0.2074(3) 0.0338(9) Uani 1 1 d . . . . .
C18 C 0.4766(5) -0.0121(4) 0.1173(2) 0.0352(10) Uani 1 1 d . . . . .
H18 H 0.4877 -0.0880 0.1222 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5678(5) 0.0639(4) 0.0984(2) 0.0318(9) Uani 1 1 d . . . . .
C21 C 0.2787(5) 0.6924(4) 0.5486(2) 0.0338(9) Uani 1 1 d . . . . .
C5 C 0.1214(5) 0.5137(4) 0.3885(2) 0.0329(9) Uani 1 1 d . . . . .
C7 C 0.2849(5) 0.3254(4) -0.0467(2) 0.0338(9) Uani 1 1 d . . . . .
C9 C 0.5062(5) 0.3313(4) -0.0435(2) 0.0347(10) Uani 1 1 d . . . . .
C13 C 0.6462(5) 0.5499(4) 0.2629(3) 0.0358(10) Uani 1 1 d . . . . .
H13 H 0.6989 0.6139 0.3036 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0890(5) 0.1987(5) 0.0624(3) 0.0418(11) Uani 1 1 d . . . . .
C27 C 0.2242(5) 0.7806(4) 0.4021(3) 0.0335(9) Uani 1 1 d . . . . .
C28 C 0.3509(5) 0.8549(4) 0.4304(3) 0.0401(10) Uani 1 1 d . . . . .
H28 H 0.4018 0.8567 0.4770 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1111(4) 0.4141(4) 0.3437(2) 0.0307(9) Uani 1 1 d . . . . .
C38 C -0.0288(6) 0.8410(5) 0.5170(4) 0.0524(14) Uani 1 1 d . . . . .
H38 H 0.0490 0.8997 0.5294 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6473(6) 0.3445(5) -0.0582(3) 0.0460(12) Uani 1 1 d . . . . .
H10A H 0.7015 0.4173 -0.0213 0.069 Uiso 1 1 calc R U . . .
H10B H 0.6436 0.3500 -0.1085 0.069 Uiso 1 1 calc R U . . .
H10C H 0.6875 0.2748 -0.0541 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1350(6) 0.3252(6) -0.0688(3) 0.0515(13) Uani 1 1 d . . . . .
H6A H 0.0857 0.2456 -0.0764 0.077 Uiso 1 1 calc R U . . .
H6B H 0.1163 0.3452 -0.1152 0.077 Uiso 1 1 calc R U . . .
H6C H 0.1069 0.3846 -0.0290 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4708(6) 0.7208(5) 0.6801(3) 0.0524(14) Uani 1 1 d . . . . .
H24 H 0.5358 0.7321 0.7240 0.063 Uiso 1 1 calc R U . . .
C35 C -0.2602(5) 0.6669(5) 0.4776(3) 0.0462(12) Uani 1 1 d . . . . .
H35 H -0.3379 0.6079 0.4643 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4034(6) 0.9266(5) 0.3908(3) 0.0490(12) Uani 1 1 d . . . . .
H29 H 0.4888 0.9752 0.4108 0.059 Uiso 1 1 calc R U . . .
B1 B 0.5726(5) 0.2838(4) 0.0854(3) 0.0274(9) Uani 1 1 d . . . . .
H1 H 0.6632 0.2773 0.0737 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1523(6) 0.7797(6) 0.3326(3) 0.0563(15) Uani 1 1 d . . . . .
H32 H 0.0674 0.7304 0.3122 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3294(6) 0.9260(6) 0.3220(4) 0.0588(15) Uani 1 1 d . . . . .
H30 H 0.3632 0.9753 0.2959 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2499(6) 0.7431(5) 0.6198(3) 0.0485(12) Uani 1 1 d . . . . .
H22 H 0.1657 0.7675 0.6236 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2037(7) 0.8507(7) 0.2923(4) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.1537 0.8477 0.2453 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4983(6) 0.6676(6) 0.6102(3) 0.0528(13) Uani 1 1 d . . . . .
H25 H 0.5814 0.6407 0.6067 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3456(7) 0.7578(5) 0.6853(3) 0.0596(16) Uani 1 1 d . . . . .
H23 H 0.3258 0.7926 0.7329 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4035(5) 0.6533(5) 0.5443(3) 0.0428(11) Uani 1 1 d . . . . .
H26 H 0.4236 0.6173 0.4970 0.051 Uiso 1 1 calc R U . . .
C36 C -0.2660(6) 0.7874(5) 0.5160(4) 0.0536(14) Uani 1 1 d . . . . .
H36 H -0.3480 0.8097 0.5271 0.064 Uiso 1 1 calc R U . . .
C37 C -0.1488(6) 0.8751(5) 0.5378(4) 0.0628(17) Uani 1 1 d . . . . .
H37 H -0.1506 0.9554 0.5660 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.844(4) . ?
W1 C3 2.006(4) . ?
W1 C2 2.009(5) . ?
W1 N5 2.214(3) . ?
W1 N3 2.221(3) . ?
W1 N1 2.269(4) . ?
Ge1 C5 1.914(5) . ?
Ge1 C33 1.942(4) . ?
Ge1 C27 1.945(5) . ?
Ge1 C21 1.945(4) . ?
Se1 C4 1.840(4) . ?
Se1 C1 1.851(4) . ?
N5 C17 1.337(5) . ?
N5 N6 1.381(5) . ?
N3 C12 1.346(5) . ?
N3 N4 1.376(5) . ?
N1 C7 1.360(5) . ?
N1 N2 1.382(5) . ?
N6 C19 1.356(5) . ?
N6 B1 1.540(6) . ?
N2 C9 1.366(5) . ?
N2 B1 1.534(6) . ?
N4 C14 1.338(6) . ?
N4 B1 1.538(6) . ?
O2 C3 1.139(6) . ?
O1 C2 1.139(6) . ?
C17 C18 1.392(6) . ?
C17 C16 1.487(7) . ?
C8 C9 1.364(7) . ?
C8 C7 1.377(7) . ?
C12 C13 1.382(6) . ?
C12 C11 1.488(7) . ?
C20 C19 1.509(6) . ?
C34 C35 1.374(7) . ?
C34 C33 1.383(6) . ?
C33 C38 1.382(7) . ?
C15 C14 1.490(6) . ?
C14 C13 1.387(7) . ?
C18 C19 1.367(7) . ?
C21 C22 1.384(7) . ?
C21 C26 1.388(7) . ?
C5 C4 1.194(6) . ?
C7 C6 1.498(7) . ?
C9 C10 1.493(7) . ?
C27 C32 1.379(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.390(7) . ?
C38 C37 1.393(8) . ?
C24 C25 1.362(8) . ?
C24 C23 1.384(9) . ?
C35 C36 1.385(8) . ?
C29 C30 1.376(8) . ?
C32 C31 1.387(8) . ?
C30 C31 1.386(9) . ?
C22 C23 1.385(8) . ?
C25 C26 1.386(7) . ?
C36 C37 1.392(8) . ?

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
C1 W1 C3 86.81(18) . . ?
C1 W1 C2 84.6(2) . . ?
C3 W1 C2 85.5(2) . . ?
C1 W1 N5 99.10(15) . . ?
C3 W1 N5 174.01(15) . . ?
C2 W1 N5 96.01(17) . . ?
C1 W1 N3 102.77(16) . . ?
C3 W1 N3 94.44(16) . . ?
C2 W1 N3 172.60(17) . . ?
N5 W1 N3 83.36(13) . . ?
C1 W1 N1 175.04(15) . . ?
C3 W1 N1 93.44(15) . . ?
C2 W1 N1 90.46(17) . . ?
N5 W1 N1 80.76(12) . . ?
N3 W1 N1 82.16(13) . . ?
C5 Ge1 C33 109.6(2) . . ?
C5 Ge1 C27 106.14(19) . . ?
C33 Ge1 C27 110.18(18) . . ?
C5 Ge1 C21 109.09(19) . . ?
C33 Ge1 C21 111.25(19) . . ?
C27 Ge1 C21 110.41(19) . . ?
C4 Se1 C1 99.46(19) . . ?
C17 N5 N6 106.9(3) . . ?
C17 N5 W1 132.4(3) . . ?
N6 N5 W1 120.6(2) . . ?
C12 N3 N4 106.2(3) . . ?
C12 N3 W1 132.1(3) . . ?
N4 N3 W1 121.1(2) . . ?
C7 N1 N2 106.6(4) . . ?
C7 N1 W1 134.0(3) . . ?
N2 N1 W1 118.4(2) . . ?
C19 N6 N5 109.1(3) . . ?
C19 N6 B1 130.6(4) . . ?
N5 N6 B1 120.0(3) . . ?
C9 N2 N1 108.9(3) . . ?
C9 N2 B1 130.5(4) . . ?
N1 N2 B1 120.7(3) . . ?
C14 N4 N3 110.2(3) . . ?
C14 N4 B1 130.7(4) . . ?
N3 N4 B1 119.1(3) . . ?
O2 C3 W1 177.4(4) . . ?
N5 C17 C18 109.4(4) . . ?
N5 C17 C16 121.9(4) . . ?
C18 C17 C16 128.7(4) . . ?
C9 C8 C7 107.6(4) . . ?
W1 C1 Se1 169.6(3) . . ?
N3 C12 C13 109.8(4) . . ?
N3 C12 C11 122.3(4) . . ?
C13 C12 C11 127.9(4) . . ?
C35 C34 C33 120.6(5) . . ?
C38 C33 C34 119.3(4) . . ?
C38 C33 Ge1 118.5(4) . . ?
C34 C33 Ge1 122.1(3) . . ?
N4 C14 C13 107.6(4) . . ?
N4 C14 C15 122.7(4) . . ?
C13 C14 C15 129.7(4) . . ?
C19 C18 C17 106.8(4) . . ?
N6 C19 C18 107.8(4) . . ?
N6 C19 C20 122.5(4) . . ?
C18 C19 C20 129.7(4) . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 Ge1 121.2(4) . . ?
C26 C21 Ge1 120.1(3) . . ?
C4 C5 Ge1 175.0(4) . . ?
N1 C7 C8 109.1(4) . . ?
N1 C7 C6 121.8(4) . . ?
C8 C7 C6 129.1(4) . . ?
C8 C9 N2 107.8(4) . . ?
C8 C9 C10 129.7(4) . . ?
N2 C9 C10 122.5(4) . . ?
C12 C13 C14 106.2(4) . . ?
O1 C2 W1 175.6(5) . . ?
C32 C27 C28 117.5(5) . . ?
C32 C27 Ge1 120.3(4) . . ?
C28 C27 Ge1 122.2(4) . . ?
C27 C28 C29 121.4(5) . . ?
C5 C4 Se1 178.5(4) . . ?
C33 C38 C37 120.8(5) . . ?
C25 C24 C23 119.7(5) . . ?
C34 C35 C36 120.3(5) . . ?
C30 C29 C28 120.3(5) . . ?
N2 B1 N4 108.9(3) . . ?
N2 B1 N6 110.0(3) . . ?
N4 B1 N6 108.5(3) . . ?
C27 C32 C31 121.6(5) . . ?
C29 C30 C31 119.0(5) . . ?
C21 C22 C23 120.4(5) . . ?
C30 C31 C32 120.2(6) . . ?
C24 C25 C26 120.6(5) . . ?
C24 C23 C22 120.1(5) . . ?
C25 C26 C21 120.4(5) . . ?
C35 C36 C37 119.9(5) . . ?
C36 C37 C38 119.1(5) . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.130



