# 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 1954561'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
#  5281709    rja1                                             
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             03-29-05
_audit_creation_method           CRYSTALS_ver_12-03-99
#==========================================================================     

_chemical_name_systematic        
# IUPAC name, in full                           
;                                                                               
?                                                                               
;
_chemical_melting_point          'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'         
_refine_ls_matrix_type           full
# choose from 'heavy, direct, difmap, geom'                                     
_atom_sites_solution_primary     direct
# _atom_sites_solution_secondary            difmap                              
_atom_sites_solution_hydrogens   geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'         
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;


;
#****************************************************************************   
# General computing 
#============================================================= 
_computing_structure_refinement  
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_publication_material  
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_molecular_graphics    
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
#============================================================= 
_cell_length_a                   7.5475(1)
_cell_angle_alpha                90
_cell_length_b                   18.8361(2)
_cell_angle_beta                 101.6837(5)
_cell_length_c                   14.6355(2)
_cell_angle_gamma                90
_cell_volume                     2037.55(4)
_symmetry_cell_setting           'Monoclinic '
_symmetry_space_group_name_H-M   'P 1 21/a 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'B   ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Mo  ' -1.8250 0.6880 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429
61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
_chemical_formula_sum            ' C14 H19 B1 Cl2 Mo1 N4 O2 S2 '
_chemical_formula_moiety         ' C13 H17 B1 Mo1 N4 O2 S2 , C H2 Cl2'
_chemical_compound_source        
;
?
;
_chemical_formula_weight         517.12
_cell_measurement_reflns_used    32026
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200
_cell_formula_units_Z            4
_exptl_crystal_description       ' needle '
_exptl_crystal_colour            ' orange '
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.40
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             1034.946
_exptl_absorpt_coefficient_mu    1.127
# Sheldrick geometric definitions 0.81 0.84 
_diffrn_measurement_device_type  
; 
Enraf Nonius Kappa CCD 
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction        
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_cell_refinement       
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution    
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_special_details          
;
CCD data collecting conditions-
phi and omega scans of width 1.7 deg at rate 34 sec/frame,
crystal-detector distance 36mm,
multiple scan sets so over 95 percent of data collected with 4-fold  
redundancy or more.
;
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.200
0 1 0 0.090
0 -1 0 0.100
0 0 1 0.120
0 0 -1 0.030
-1 0 1 0.200
6 0 6 0.180


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
#_diffrn_reflns_av_R_equivalents   0.033
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00
_diffrn_ambient_temperature      200
_diffrn_reflns_number            37832
_reflns_number_total             4653
_diffrn_reflns_av_R_equivalents  0.05
# Number of reflections with Friedels Law is 4653 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 4669 
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_gt                3587
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              19
_refine_diff_density_min         -1.17
_refine_diff_density_max         0.52
_reflns_threshold_expression     >3.00σ(I)
_refine_ls_number_reflns         3587
_refine_ls_number_parameters     286
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0368
_refine_ls_goodness_of_fit_ref   0.9712
_refine_ls_shift/su_max          0.015510
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
0.741    0.253    0.345    
;
_refine_ls_extinction_method     None
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
Mo1 mo 0.31987(3) 0.407968(12) 0.238646(16) 0.0229 1.0000 Uani
Cl1 cl 0.0370(3) 0.2210(1) 0.61289(13) 0.1088 1.0000 Uani
Cl2 cl 0.1714(4) 0.2652(1) 0.80408(13) 0.1187 1.0000 Uani
S1 s 0.32785(9) 0.51830(4) 0.34668(5) 0.0346 1.0000 Uani
S2 s 0.38880(9) 0.49365(4) 0.12168(5) 0.0278 1.0000 Uani
O1 o 0.3512(3) 0.29333(12) 0.09002(17) 0.0395 1.0000 Uani
O2 o 0.7263(3) 0.36793(12) 0.29021(17) 0.0375 1.0000 Uani
N11 n 0.0384(4) 0.57267(15) 0.40822(18) 0.0347 1.0000 Uani
N12 n -0.0368(3) 0.52075(13) 0.27262(16) 0.0267 1.0000 Uani
N21 n 0.2071(3) 0.60926(13) 0.04254(17) 0.0278 1.0000 Uani
N22 n 0.0407(3) 0.54292(13) 0.11464(16) 0.0254 1.0000 Uani
C1 c 0.3721(5) 0.3528(2) 0.3868(2) 0.0422 1.0000 Uani
C2 c 0.1902(5) 0.35033(19) 0.3411(2) 0.0388 1.0000 Uani
C3 c 0.1480(5) 0.30896(19) 0.2594(3) 0.0408 1.0000 Uani
C4 c 0.3351(4) 0.33595(15) 0.1442(2) 0.0285 1.0000 Uani
C5 c 0.5750(4) 0.38398(15) 0.2733(2) 0.0280 1.0000 Uani
C11 c 0.1039(4) 0.53739(15) 0.34162(19) 0.0273 1.0000 Uani
C12 c 0.1466(6) 0.5984(3) 0.4958(3) 0.0490 1.0000 Uani
C13 c -0.1478(4) 0.57812(19) 0.3804(2) 0.0391 1.0000 Uani
C14 c -0.1934(4) 0.54622(17) 0.2971(2) 0.0331 1.0000 Uani
C21 c 0.2069(4) 0.55015(15) 0.09521(18) 0.0246 1.0000 Uani
C22 c 0.3592(5) 0.63564(18) 0.0050(3) 0.0365 1.0000 Uani
C23 c 0.0360(4) 0.63915(18) 0.0270(2) 0.0348 1.0000 Uani
C24 c -0.0653(4) 0.59825(17) 0.0711(2) 0.0332 1.0000 Uani
C50 c 0.1687(13) 0.1985(4) 0.7242(6) 0.1190 1.0000 Uani
B1 b -0.0285(4) 0.48763(17) 0.1769(2) 0.0259 1.0000 Uani
H1 h 0.069(4) 0.4377(19) 0.186(2) 0.0310 1.0000 Uiso
H2 h -0.166(5) 0.4699(18) 0.141(2) 0.0310 1.0000 Uiso
H11 h 0.410(6) 0.384(2) 0.443(3) 0.0510 1.0000 Uiso
H12 h 0.443(6) 0.314(3) 0.388(3) 0.0510 1.0000 Uiso
H21 h 0.108(6) 0.381(2) 0.358(3) 0.0486 1.0000 Uiso
H31 h 0.025(6) 0.312(2) 0.224(3) 0.0493 1.0000 Uiso
H32 h 0.200(6) 0.266(3) 0.254(3) 0.0493 1.0000 Uiso
H121 h 0.083(5) 0.623(2) 0.527(3) 0.0589 1.0000 Uiso
H122 h 0.233(6) 0.626(2) 0.4832(19) 0.0589 1.0000 Uiso
H123 h 0.201(5) 0.564(2) 0.528(2) 0.0589 1.0000 Uiso
H131 h -0.219(6) 0.602(2) 0.418(3) 0.0468 1.0000 Uiso
H141 h -0.308(5) 0.538(2) 0.257(3) 0.0397 1.0000 Uiso
H221 h 0.322(4) 0.663(2) -0.044(3) 0.0452 1.0000 Uiso
H222 h 0.436(5) 0.6598(19) 0.050(3) 0.0452 1.0000 Uiso
H223 h 0.426(4) 0.596(2) -0.014(2) 0.0452 1.0000 Uiso
H231 h 0.006(5) 0.678(2) -0.009(3) 0.0402 1.0000 Uiso
H241 h -0.195(5) 0.601(2) 0.077(3) 0.0384 1.0000 Uiso
H501 h 0.1169(13) 0.1548(4) 0.7474(6) 0.1369 1.0000 Uiso
H502 h 0.2956(13) 0.1888(4) 0.7173(6) 0.1369 1.0000 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . S1 . 2.6047(8) yes
Mo1 . S2 . 2.4832(7) yes
Mo1 . C1 . 2.365(3) yes
Mo1 . C2 . 2.231(3) yes
Mo1 . C3 . 2.326(3) yes
Mo1 . C4 . 1.956(3) yes
Mo1 . C5 . 1.943(3) yes
Mo1 . H1 . 1.97(3) no
Cl1 . C50 . 1.779(8) yes
Cl2 . C50 . 1.714(7) yes
S1 . C11 . 1.715(3) yes
S2 . C21 . 1.718(3) yes
O1 . C4 . 1.153(4) yes
O2 . C5 . 1.158(4) yes
N11 . C11 . 1.353(4) yes
N11 . C12 . 1.456(4) yes
N11 . C13 . 1.385(4) yes
N12 . C11 . 1.346(4) yes
N12 . C14 . 1.388(4) yes
N12 . B1 . 1.547(4) yes
N21 . C21 . 1.354(4) yes
N21 . C22 . 1.457(4) yes
N21 . C23 . 1.385(4) yes
N22 . C21 . 1.348(3) yes
N22 . C24 . 1.388(4) yes
N22 . B1 . 1.543(4) yes
C1 . C2 . 1.401(5) yes
C1 . H11 . 1.01(5) no
C1 . H12 . 0.91(5) no
C2 . C3 . 1.408(5) yes
C2 . H21 . 0.92(5) no
C3 . H31 . 0.97(4) no
C3 . H32 . 0.91(5) no
C12 . H121 . 0.86(5) no
C12 . H122 . 0.88(5) no
C12 . H123 . 0.86(5) no
C13 . C14 . 1.339(5) yes
C13 . H131 . 0.95(4) no
C14 . H141 . 0.95(4) no
C22 . H221 . 0.88(4) no
C22 . H222 . 0.91(4) no
C22 . H223 . 0.97(4) no
C23 . C24 . 1.339(5) yes
C23 . H231 . 0.90(4) no
C24 . H241 . 1.00(4) no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
B1 . H1 . 1.19(3) no
B1 . H2 . 1.11(3) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Mo1 . S2 . 85.27(3) yes
S1 . Mo1 . C1 . 79.34(11) yes
S2 . Mo1 . C1 . 154.0(1) yes
S1 . Mo1 . C2 . 86.5(1) yes
S2 . Mo1 . C2 . 163.96(9) yes
C1 . Mo1 . C2 . 35.34(12) yes
S1 . Mo1 . C3 . 120.4(1) yes
S2 . Mo1 . C3 . 144.2(1) yes
C1 . Mo1 . C3 . 61.42(14) yes
C2 . Mo1 . C3 . 35.92(14) yes
S1 . Mo1 . C4 . 169.94(9) yes
S2 . Mo1 . C4 . 85.03(9) yes
C1 . Mo1 . C4 . 108.67(14) yes
C2 . Mo1 . C4 . 103.51(13) yes
C3 . Mo1 . C4 . 69.53(13) yes
S1 . Mo1 . C5 . 97.31(8) yes
S2 . Mo1 . C5 . 89.79(9) yes
C1 . Mo1 . C5 . 71.69(12) yes
C2 . Mo1 . C5 . 104.94(12) yes
C3 . Mo1 . C5 . 109.19(13) yes
S1 . Mo1 . H1 . 84.9(10) no
S2 . Mo1 . H1 . 82.3(10) no
C1 . Mo1 . H1 . 116.7(10) no
C2 . Mo1 . H1 . 83.2(10) no
C3 . Mo1 . H1 . 76.3(10) no
C4 . Mo1 . C5 . 80.00(11) yes
C4 . Mo1 . H1 . 96.5(10) no
C5 . Mo1 . H1 . 171.6(10) no
Mo1 . S1 . C11 . 103.9(1) yes
Mo1 . S2 . C21 . 106.8(1) yes
C11 . N11 . C12 . 125.2(3) yes
C11 . N11 . C13 . 108.7(3) yes
C12 . N11 . C13 . 126.1(3) yes
C11 . N12 . C14 . 108.0(2) yes
C11 . N12 . B1 . 127.1(2) yes
C14 . N12 . B1 . 124.5(2) yes
C21 . N21 . C22 . 125.9(2) yes
C21 . N21 . C23 . 108.6(2) yes
C22 . N21 . C23 . 125.4(3) yes
C21 . N22 . C24 . 107.6(2) yes
C21 . N22 . B1 . 129.3(2) yes
C24 . N22 . B1 . 123.1(2) yes
Mo1 . C1 . C2 . 67.11(18) yes
Mo1 . C1 . H11 . 117.6(25) no
C2 . C1 . H11 . 119.9(25) no
Mo1 . C1 . H12 . 111.0(27) no
C2 . C1 . H12 . 119.7(27) no
H11 . C1 . H12 . 113.1(36) no
Mo1 . C2 . C1 . 77.55(19) yes
Mo1 . C2 . C3 . 75.72(19) yes
C1 . C2 . C3 . 117.0(3) yes
Mo1 . C2 . H21 . 106.1(27) no
C1 . C2 . H21 . 119.9(26) no
C3 . C2 . H21 . 121.9(26) no
Mo1 . C3 . C2 . 68.36(18) yes
Mo1 . C3 . H31 . 112.0(25) no
C2 . C3 . H31 . 116.3(25) no
Mo1 . C3 . H32 . 116.1(27) no
C2 . C3 . H32 . 122.5(28) no
H31 . C3 . H32 . 113.5(38) no
Mo1 . C4 . O1 . 177.3(2) yes
Mo1 . C5 . O2 . 176.8(3) yes
S1 . C11 . N11 . 124.9(2) yes
S1 . C11 . N12 . 127.2(2) yes
N11 . C11 . N12 . 107.9(2) yes
N11 . C12 . H121 . 111.8(16) no
N11 . C12 . H122 . 108.5(16) no
H121 . C12 . H122 . 108.3(23) no
N11 . C12 . H123 . 110.7(16) no
H121 . C12 . H123 . 111.6(22) no
H122 . C12 . H123 . 105.7(23) no
N11 . C13 . C14 . 107.0(3) yes
N11 . C13 . H131 . 121.6(24) no
C14 . C13 . H131 . 131.3(24) no
N12 . C14 . C13 . 108.4(3) yes
N12 . C14 . H141 . 119.9(23) no
C13 . C14 . H141 . 131.7(23) no
S2 . C21 . N21 . 123.0(2) yes
S2 . C21 . N22 . 128.7(2) yes
N21 . C21 . N22 . 108.1(2) yes
N21 . C22 . H221 . 111.3(15) no
N21 . C22 . H222 . 109.8(15) no
H221 . C22 . H222 . 110.8(21) no
N21 . C22 . H223 . 110.1(15) no
H221 . C22 . H223 . 107.6(21) no
H222 . C22 . H223 . 107.1(21) no
N21 . C23 . C24 . 106.9(3) yes
N21 . C23 . H231 . 122.4(25) no
C24 . C23 . H231 . 130.6(24) no
N22 . C24 . C23 . 108.7(3) yes
N22 . C24 . H241 . 118.9(22) no
C23 . C24 . H241 . 132.4(22) no
Cl1 . C50 . Cl2 . 112.2(4) yes
Cl1 . C50 . H501 . 108.9(3) no
Cl2 . C50 . H501 . 108.9(3) no
Cl1 . C50 . H502 . 108.6(3) no
Cl2 . C50 . H502 . 108.8(3) no
H501 . C50 . H502 . 109.467 no
N12 . B1 . N22 . 110.1(2) yes
N12 . B1 . H1 . 110.5(16) no
N22 . B1 . H1 . 109.1(16) no
N12 . B1 . H2 . 110.3(18) no
N22 . B1 . H2 . 108.4(18) no
H1 . B1 . H2 . 108.4(24) no
Mo1 . H1 . B1 . 142.8(25) no


#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 C1 3.572(4) . 4_455 no
Cl2 C24 3.345(4) . 2_566 no
S1 C50 3.551(8) . 3_556 no
O1 C22 3.120(5) . 2_665 no
O1 C23 3.326(4) . 2_565 no
O1 C24 3.511(4) . 2_565 no
O1 C22 3.519(4) . 3_545 no
O1 C3 3.553(4) . 4 no
O1 C23 3.561(4) . 3_545 no
O2 C12 3.149(5) . 2_666 no
O2 C3 3.398(4) . 4 no
O2 C14 3.410(4) . 1_655 no
O2 N12 3.426(3) . 1_655 no
O2 C2 3.445(4) . 1_655 no
O2 C3 3.486(5) . 1_655 no
O2 B1 3.536(4) . 1_655 no
C4 C23 3.391(4) . 2_565 no
C4 C22 3.524(5) . 2_665 no
C5 C14 3.503(4) . 1_655 no
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mo1 S1 C11 N11 . . . . 155.6(2) no
Mo1 S1 C11 N12 . . . . -24.5(3) no
Mo1 S2 C21 N21 . . . . 171.4(2) no
Mo1 S2 C21 N22 . . . . -14.0(3) no
Mo1 C1 C2 C3 . . . . 66.6(3) no
Mo1 C3 C2 C1 . . . . -67.6(3) no
S1 Mo1 S2 C21 . . . . -64.3(1) no
S1 Mo1 C1 C2 . . . . 99.2(2) no
S1 Mo1 C2 C1 . . . . -76.4(2) no
S1 Mo1 C2 C3 . . . . 161.1(2) no
S1 Mo1 C3 C2 . . . . -22.0(2) no
S1 Mo1 C4 O1 . . . . 74(6) no
S1 Mo1 C5 O2 . . . . -160(5) no
S1 C11 N11 C12 . . . . -1.7(5) no
S1 C11 N11 C13 . . . . -179.9(2) no
S1 C11 N12 C14 . . . . 180.0(2) no
S1 C11 N12 B1 . . . . -7.1(4) no
S2 Mo1 S1 C11 . . . . 101.7(1) no
S2 Mo1 C1 C2 . . . . 154.0(2) no
S2 Mo1 C2 C1 . . . . -135.8(3) no
S2 Mo1 C2 C3 . . . . 101.7(3) no
S2 Mo1 C3 C2 . . . . -152.4(2) no
S2 Mo1 C4 O1 . . . . 89(6) no
S2 Mo1 C5 O2 . . . . -75(5) no
S2 C21 N21 C22 . . . . -3.2(4) no
S2 C21 N21 C23 . . . . 174.4(2) no
S2 C21 N22 C24 . . . . -174.0(2) no
S2 C21 N22 B1 . . . . 9.0(4) no
O1 C4 Mo1 C1 . . . . -68(6) no
O1 C4 Mo1 C2 . . . . -105(6) no
O1 C4 Mo1 C3 . . . . -117(6) no
O1 C4 Mo1 C5 . . . . -2(6) no
O2 C5 Mo1 C1 . . . . 124(5) no
O2 C5 Mo1 C2 . . . . 112(5) no
O2 C5 Mo1 C3 . . . . 74(5) no
O2 C5 Mo1 C4 . . . . 10(5) no
N11 C11 N12 C14 . . . . -0.1(3) no
N11 C11 N12 B1 . . . . 172.9(3) no
N11 C13 C14 N12 . . . . 0.1(4) no
N12 C11 N11 C12 . . . . 178.3(3) no
N12 C11 N11 C13 . . . . 0.1(3) no
N12 B1 N22 C21 . . . . 101.3(3) no
N12 B1 N22 C24 . . . . -75.3(3) no
N21 C21 N22 C24 . . . . 1.3(3) no
N21 C21 N22 B1 . . . . -175.8(2) no
N21 C23 C24 N22 . . . . 0.2(3) no
N22 C21 N21 C22 . . . . -178.8(3) no
N22 C21 N21 C23 . . . . -1.2(3) no
N22 B1 N12 C11 . . . . -72.0(3) no
N22 B1 N12 C14 . . . . 99.9(3) no
C1 Mo1 S1 C11 . . . . -99.4(1) no
C1 Mo1 S2 C21 . . . . -117.9(2) no
C1 Mo1 C2 C3 . . . . -122.5(3) no
C1 Mo1 C3 C2 . . . . 33.8(2) no
C1 C2 Mo1 C3 . . . . 122.5(3) no
C1 C2 Mo1 C4 . . . . 103.3(2) no
C1 C2 Mo1 C5 . . . . 20.3(2) no
C2 Mo1 S1 C11 . . . . -64.5(1) no
C2 Mo1 S2 C21 . . . . -4.7(3) no
C2 C1 Mo1 C3 . . . . -34.3(2) no
C2 C1 Mo1 C4 . . . . -87.1(2) no
C2 C1 Mo1 C5 . . . . -159.4(2) no
C2 C3 Mo1 C4 . . . . 160.1(2) no
C2 C3 Mo1 C5 . . . . 89.1(2) no
C3 Mo1 S1 C11 . . . . -51.8(1) no
C3 Mo1 S2 C21 . . . . 74.5(2) no
C3 C2 Mo1 C4 . . . . -19.2(2) no
C3 C2 Mo1 C5 . . . . -102.2(2) no
C4 Mo1 S1 C11 . . . . 117.1(5) no
C4 Mo1 S2 C21 . . . . 118.4(1) no
C5 Mo1 S1 C11 . . . . -169.1(1) no
C5 Mo1 S2 C21 . . . . -161.6(1) no
C11 N11 C13 C14 . . . . -0.1(4) no
C11 N12 C14 C13 . . . . 0.0(4) no
C12 N11 C13 C14 . . . . -178.3(4) no
C13 C14 N12 B1 . . . . -173.2(3) no
C21 N21 C23 C24 . . . . 0.6(3) no
C21 N22 C24 C23 . . . . -0.9(3) no
C22 N21 C23 C24 . . . . 178.2(3) no
C23 C24 N22 B1 . . . . 176.4(2) no
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1954565'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#=====
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H17 B N6 O2 W'
_chemical_formula_sum            'C14 H17 B N6 O2 W'
_chemical_formula_weight         496.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   14.288(10)
_cell_length_b                   7.823(10)
_cell_length_c                   15.337(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.241(10)
_cell_angle_gamma                90.00
_cell_volume                     1681(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    21297
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    6.889
# Absorption Correction

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.055
-1 0 0 0.120
0 0 -1 0.016
1 -10 -5 0.023
-2 -1 11 0.150
-10 -1 14 0.166
-3 -1 7 0.145
2 3 -8 0.016
1 0 -4 0.014
1 -11 -3 0.023
-1 13 3 0.074

_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_process_details   
;
Gaussian Integration (Coppens, 1970)
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            31092
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3861
_reflns_number_gt                3452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'X -Seed'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0368P)²+2.2567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3861
_refine_ls_number_parameters     250
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1B H 0.930(4) 0.265(5) -0.044(2) 0.046(16) Uiso 1 1 d D . .
H3B H 0.796(2) -0.082(6) 0.093(3) 0.047(14) Uiso 1 1 d D . .
W1 W 0.823714(10) 0.27407(2) 0.100678(10) 0.02554(9) Uani 1 1 d . . .
O4 O 0.8934(2) 0.1010(5) 0.2858(2) 0.0447(8) Uani 1 1 d . . .
C1 C 0.9283(3) 0.1933(6) 0.0097(3) 0.0381(10) Uani 1 1 d D . .
N32 N 0.8103(2) 0.5770(5) 0.2328(2) 0.0306(7) Uani 1 1 d . . .
N12 N 0.6767(2) 0.4231(5) -0.0703(2) 0.0301(7) Uani 1 1 d . . .
N11 N 0.7655(2) 0.4364(4) -0.0175(2) 0.0280(7) Uani 1 1 d . . .
C34 C 0.6719(3) 0.7033(5) 0.2004(3) 0.0335(9) Uani 1 1 d . . .
H34 H 0.6210 0.7773 0.2005 0.040 Uiso 1 1 calc R . .
C15 C 0.8002(3) 0.5866(6) -0.0367(3) 0.0353(9) Uani 1 1 d . . .
H15 H 0.8600 0.6283 -0.0103 0.042 Uiso 1 1 calc R . .
O5 O 1.0166(2) 0.4689(4) 0.1486(2) 0.0421(7) Uani 1 1 d . . .
N22 N 0.5990(3) 0.2159(4) 0.0194(2) 0.0305(7) Uani 1 1 d . . .
N31 N 0.7605(2) 0.4874(4) 0.1636(2) 0.0280(7) Uani 1 1 d . . .
C24 C 0.5344(3) 0.1339(6) 0.1326(3) 0.0394(10) Uani 1 1 d . . .
H24 H 0.4906 0.1041 0.1675 0.047 Uiso 1 1 calc R . .
C23 C 0.5158(3) 0.1857(6) 0.0452(3) 0.0367(9) Uani 1 1 d . . .
H23 H 0.4555 0.1978 0.0097 0.044 Uiso 1 1 calc R . .
C25 C 0.6332(3) 0.1360(6) 0.1569(3) 0.0344(9) Uani 1 1 d . . .
H25 H 0.6672 0.1071 0.2130 0.041 Uiso 1 1 calc R . .
C5 C 0.9446(3) 0.3933(6) 0.1299(3) 0.0321(8) Uani 1 1 d . . .
B1 B 0.6147(4) 0.2592(7) -0.0757(3) 0.0339(10) Uani 1 1 d . . .
C14 C 0.7362(4) 0.6725(6) -0.1008(3) 0.0402(10) Uani 1 1 d . . .
H14 H 0.7437 0.7792 -0.1254 0.048 Uiso 1 1 calc R . .
N21 N 0.6730(2) 0.1852(5) 0.0892(2) 0.0280(7) Uani 1 1 d . . .
C4 C 0.8671(3) 0.1660(6) 0.2178(3) 0.0327(8) Uani 1 1 d . . .
C2 C 0.8526(3) 0.0763(6) 0.0069(3) 0.0356(9) Uani 1 1 d . . .
C35 C 0.6758(3) 0.5658(6) 0.1435(3) 0.0325(8) Uani 1 1 d . . .
H35 H 0.6263 0.5330 0.0978 0.039 Uiso 1 1 calc R . .
C13 C 0.6590(3) 0.5648(6) -0.1201(3) 0.0370(9) Uani 1 1 d . . .
H13 H 0.6033 0.5867 -0.1612 0.044 Uiso 1 1 calc R . .
C33 C 0.7591(3) 0.7060(5) 0.2563(3) 0.0346(9) Uani 1 1 d . . .
H33 H 0.7791 0.7834 0.3021 0.042 Uiso 1 1 calc R . .
C3 C 0.8536(4) -0.0158(6) 0.0863(3) 0.0396(10) Uani 1 1 d D . .
H1B1 H 0.654(3) 0.146(6) -0.102(2) 0.021(10) Uiso 1 1 d . . .
H32 H 0.866(4) 0.533(7) 0.259(3) 0.050(15) Uiso 1 1 d . . .
H2B1 H 0.541(4) 0.299(7) -0.119(4) 0.057(17) Uiso 1 1 d . . .
H2 H 0.796(3) 0.071(6) -0.042(3) 0.029(11) Uiso 1 1 d . . .
H1A H 0.990(3) 0.160(7) 0.039(3) 0.036(12) Uiso 1 1 d . . .
H3A H 0.916(3) -0.049(7) 0.124(3) 0.039(13) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C5 1.937(4) . ?
W1 C4 1.972(4) . ?
W1 C2 2.205(4) . ?
W1 N31 2.208(4) . ?
W1 N21 2.237(4) . ?
W1 N11 2.237(3) . ?
W1 C1 2.323(4) . ?
W1 C3 2.326(5) . ?
O4 C4 1.156(5) . ?
C1 C2 1.412(7) . ?
N32 C33 1.337(6) . ?
N32 N31 1.352(4) . ?
N12 C13 1.342(6) . ?
N12 N11 1.370(4) . ?
N12 B1 1.551(6) . ?
N11 C15 1.330(6) . ?
C34 C33 1.367(6) . ?
C34 C35 1.394(6) . ?
C15 C14 1.380(6) . ?
O5 C5 1.173(5) . ?
N22 C23 1.344(6) . ?
N22 N21 1.371(5) . ?
N22 B1 1.556(6) . ?
N31 C35 1.337(5) . ?
C24 C23 1.376(6) . ?
C24 C25 1.388(6) . ?
C25 N21 1.335(5) . ?
C14 C13 1.374(7) . ?
C2 C3 1.413(6) . ?
B1 H1B1 1.16(2) . ?
B1 H2B1 1.17(6) . ?
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
C5 W1 C4 83.57(17) . . ?
C5 W1 C2 102.56(17) . . ?
C4 W1 C2 103.14(19) . . ?
C5 W1 N31 87.53(16) . . ?
C4 W1 N31 90.50(16) . . ?
C2 W1 N31 163.75(15) . . ?
C5 W1 N21 165.72(15) . . ?
C4 W1 N21 93.75(15) . . ?
C2 W1 N21 91.71(15) . . ?
N31 W1 N21 78.45(13) . . ?
C5 W1 N11 95.05(15) . . ?
C4 W1 N11 169.28(15) . . ?
C2 W1 N11 87.55(16) . . ?
N31 W1 N11 78.81(13) . . ?
N21 W1 N11 84.98(12) . . ?
C5 W1 C1 67.74(18) . . ?
C4 W1 C1 107.80(18) . . ?
C2 W1 C1 36.23(17) . . ?
N31 W1 C1 146.57(15) . . ?
N21 W1 C1 126.18(16) . . ?
N11 W1 C1 81.29(16) . . ?
C5 W1 C3 108.67(18) . . ?
C4 W1 C3 68.74(18) . . ?
C2 W1 C3 36.21(16) . . ?
N31 W1 C3 151.24(15) . . ?
N21 W1 C3 83.15(16) . . ?
N11 W1 C3 121.53(15) . . ?
C1 W1 C3 61.75(17) . . ?
C2 C1 W1 67.4(2) . . ?
C33 N32 N31 111.8(3) . . ?
C13 N12 N11 108.9(4) . . ?
C13 N12 B1 127.6(4) . . ?
N11 N12 B1 123.2(3) . . ?
C15 N11 N12 106.2(3) . . ?
C15 N11 W1 125.8(3) . . ?
N12 N11 W1 126.2(2) . . ?
C33 C34 C35 105.2(4) . . ?
N11 C15 C14 111.4(4) . . ?
C23 N22 N21 109.4(4) . . ?
C23 N22 B1 127.7(4) . . ?
N21 N22 B1 122.6(3) . . ?
C35 N31 N32 104.9(3) . . ?
C35 N31 W1 132.4(3) . . ?
N32 N31 W1 122.5(2) . . ?
C23 C24 C25 104.6(4) . . ?
N22 C23 C24 109.0(4) . . ?
N21 C25 C24 111.1(4) . . ?
O5 C5 W1 178.3(4) . . ?
N12 B1 N22 108.4(3) . . ?
C13 C14 C15 104.3(4) . . ?
C25 N21 N22 106.1(3) . . ?
C25 N21 W1 125.3(3) . . ?
N22 N21 W1 126.3(3) . . ?
O4 C4 W1 178.9(4) . . ?
C1 C2 C3 115.2(4) . . ?
C1 C2 W1 76.4(3) . . ?
C3 C2 W1 76.6(3) . . ?
N31 C35 C34 110.7(4) . . ?
N12 C13 C14 109.3(4) . . ?
N32 C33 C34 107.4(4) . . ?
C2 C3 W1 67.2(2) . . ?
B1 H2B1 H1B1 31.6(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1954563'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#=====
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 B Mo N4 O2 P'
_chemical_formula_weight         478.14

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   15.393(3)
_cell_length_b                   8.7520(18)
_cell_length_c                   15.767(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                90.00
_cell_volume                     2123.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    20824
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.715
# Absorption correction

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.130
0 1 0 0.220
0 -1 0 0.250
0 0 1 0.150
-1 0 0 0.187
0 0 -1 0.133
0 -1 -16 0.133
-1 -1 0 0.210
-1 0 1 0.165
-1 0 -1 0.157
1 0 -1 0.105
-2 1 0 0.231
-3 -1 12 0.122
-18 1 0 0.176

_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40299
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4871
_reflns_number_gt                4163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'X -Seed'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.5268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4871
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1B H 1.2137(14) 0.270(3) 0.7259(14) 0.039(6) Uiso 1 1 d . . .
H1A H 1.2393(14) 0.448(3) 0.7843(14) 0.046(6) Uiso 1 1 d . . .
C114 C 1.06763(13) 0.6080(2) 0.60600(12) 0.0347(4) Uani 1 1 d . . .
H114 H 1.0602 0.6896 0.5687 0.042 Uiso 1 1 calc R . .
C115 C 1.13406(13) 0.5856(2) 0.66524(13) 0.0340(4) Uani 1 1 d . . .
H115 H 1.1806 0.6515 0.6751 0.041 Uiso 1 1 calc R . .
C613 C 1.04001(17) -0.0600(2) 0.72304(16) 0.0426(5) Uani 1 1 d . . .
B1 B 1.18917(14) 0.3673(3) 0.76223(15) 0.0327(5) Uani 1 1 d . . .
C214 C 1.13797(15) 0.1967(3) 0.97017(13) 0.0416(5) Uani 1 1 d . . .
H214 H 1.1482 0.1728 1.0270 0.050 Uiso 1 1 calc R . .
C511 C 0.84778(13) 0.5356(2) 0.75490(13) 0.0373(5) Uani 1 1 d . . .
H51A H 0.8052 0.4827 0.7205 0.056 Uiso 1 1 calc R . .
H51B H 0.8860 0.5914 0.7191 0.056 Uiso 1 1 calc R . .
H51C H 0.8192 0.6053 0.7920 0.056 Uiso 1 1 calc R . .
C612 C 1.06970(14) 0.0373(2) 0.65995(13) 0.0362(5) Uani 1 1 d . . .
C411 C 0.98412(13) 0.5242(2) 0.87645(14) 0.0381(5) Uani 1 1 d . . .
H41A H 0.9512 0.5980 0.9072 0.057 Uiso 1 1 calc R . .
H41B H 1.0210 0.5760 0.8376 0.057 Uiso 1 1 calc R . .
H41C H 1.0191 0.4650 0.9156 0.057 Uiso 1 1 calc R . .
C611 C 1.00755(15) 0.0845(3) 0.59909(13) 0.0382(5) Uani 1 1 d . . .
C71 C 0.87544(13) 0.1987(2) 0.65746(13) 0.0315(4) Uani 1 1 d . . .
C81 C 0.90656(13) 0.0360(2) 0.79021(12) 0.0313(4) Uani 1 1 d . . .
C213 C 1.07411(14) 0.1390(2) 0.91637(12) 0.0360(4) Uani 1 1 d . . .
H213 H 1.0329 0.0674 0.9320 0.043 Uiso 1 1 calc R . .
C113 C 1.01465(12) 0.4817(2) 0.61472(11) 0.0289(4) Uani 1 1 d . . .
H113 H 0.9639 0.4643 0.5829 0.035 Uiso 1 1 calc R . .
C215 C 1.18312(14) 0.2973(2) 0.92114(13) 0.0377(5) Uani 1 1 d . . .
H215 H 1.2306 0.3553 0.9396 0.045 Uiso 1 1 calc R . .
N112 N 1.04611(9) 0.38784(17) 0.67501(9) 0.0239(3) Uani 1 1 d . . .
O71 O 0.81345(10) 0.20540(19) 0.61508(11) 0.0487(4) Uani 1 1 d . . .
O81 O 0.86199(10) -0.05128(18) 0.82254(9) 0.0467(4) Uani 1 1 d . . .
N111 N 1.12078(9) 0.45388(18) 0.70617(9) 0.0270(3) Uani 1 1 d . . .
N211 N 1.14790(10) 0.29871(18) 0.84219(10) 0.0287(3) Uani 1 1 d . . .
C313 C 0.68983(14) 0.2625(3) 0.93640(14) 0.0423(5) Uani 1 1 d . . .
H313 H 0.6311 0.2524 0.9222 0.051 Uiso 1 1 calc R . .
C314 C 0.71966(15) 0.2219(3) 1.01645(15) 0.0440(5) Uani 1 1 d . . .
H314 H 0.6813 0.1854 1.0563 0.053 Uiso 1 1 calc R . .
C315 C 0.80696(17) 0.2359(3) 1.03682(14) 0.0503(6) Uani 1 1 d . . .
H315 H 0.8277 0.2079 1.0905 0.060 Uiso 1 1 calc R . .
C316 C 0.86379(14) 0.2911(3) 0.97775(13) 0.0411(5) Uani 1 1 d . . .
H316 H 0.9225 0.3003 0.9922 0.049 Uiso 1 1 calc R . .
C311 C 0.83436(12) 0.3332(2) 0.89694(12) 0.0278(4) Uani 1 1 d . . .
C312 C 0.74644(13) 0.3183(2) 0.87694(13) 0.0350(5) Uani 1 1 d . . .
H312 H 0.7254 0.3459 0.8233 0.042 Uiso 1 1 calc R . .
N212 N 1.07925(10) 0.19991(17) 0.83819(10) 0.0279(3) Uani 1 1 d . . .
P1 P 0.91026(3) 0.39823(5) 0.81770(3) 0.02543(11) Uani 1 1 d . . .
Mo1 Mo 0.979378(9) 0.184268(16) 0.732075(9) 0.02163(6) Uani 1 1 d . . .
H1 H 1.1284(14) 0.080(2) 0.6620(13) 0.037(6) Uiso 1 1 d . . .
H2 H 0.9618(15) 0.021(3) 0.5832(14) 0.047(6) Uiso 1 1 d . . .
H3 H 1.0242(15) 0.157(3) 0.5577(15) 0.041(6) Uiso 1 1 d . . .
H4 H 0.9997(17) -0.135(3) 0.7088(17) 0.054(7) Uiso 1 1 d . . .
H5 H 1.0740(17) -0.084(3) 0.7688(17) 0.058(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C114 C115 1.381(3) . ?
C114 C113 1.383(3) . ?
C115 N111 1.339(2) . ?
C613 C612 1.395(3) . ?
C613 Mo1 2.338(2) . ?
B1 N211 1.547(3) . ?
B1 N111 1.554(3) . ?
C214 C215 1.372(3) . ?
C214 C213 1.378(3) . ?
C511 P1 1.817(2) . ?
C612 C611 1.400(3) . ?
C612 Mo1 2.2276(19) . ?
C411 P1 1.820(2) . ?
C611 Mo1 2.322(2) . ?
C71 O71 1.152(3) . ?
C71 Mo1 1.966(2) . ?
C81 O81 1.154(2) . ?
C81 Mo1 1.958(2) . ?
C213 N212 1.347(2) . ?
C113 N112 1.338(2) . ?
C215 N211 1.345(2) . ?
N112 N111 1.367(2) . ?
N112 Mo1 2.2553(15) . ?
N211 N212 1.366(2) . ?
C313 C314 1.379(3) . ?
C313 C312 1.385(3) . ?
C314 C315 1.379(4) . ?
C315 C316 1.381(3) . ?
C316 C311 1.391(3) . ?
C311 C312 1.388(3) . ?
C311 P1 1.8232(19) . ?
N212 Mo1 2.2473(17) . ?
P1 Mo1 2.5563(7) . ?
B1 H1A 1.10(2) . ?
B1 H1B 1.10(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
C115 C114 C113 104.34(17) . . ?
N111 C115 C114 109.18(17) . . ?
C612 C613 Mo1 67.93(12) . . ?
N211 B1 N111 111.49(15) . . ?
C215 C214 C213 104.59(18) . . ?
C613 C612 C611 116.0(2) . . ?
C613 C612 Mo1 76.59(12) . . ?
C611 C612 Mo1 75.80(12) . . ?
C612 C611 Mo1 68.43(11) . . ?
O71 C71 Mo1 178.43(18) . . ?
O81 C81 Mo1 178.06(17) . . ?
N212 C213 C214 111.1(2) . . ?
N112 C113 C114 110.97(17) . . ?
N211 C215 C214 109.22(19) . . ?
C113 N112 N111 106.36(15) . . ?
C113 N112 Mo1 127.47(12) . . ?
N111 N112 Mo1 125.32(11) . . ?
C115 N111 N112 109.15(15) . . ?
C115 N111 B1 125.74(16) . . ?
N112 N111 B1 123.32(16) . . ?
C215 N211 N212 109.27(17) . . ?
C215 N211 B1 126.41(17) . . ?
N212 N211 B1 122.77(15) . . ?
C314 C313 C312 120.7(2) . . ?
C315 C314 C313 119.3(2) . . ?
C314 C315 C316 120.3(2) . . ?
C315 C316 C311 120.9(2) . . ?
C312 C311 C316 118.43(18) . . ?
C312 C311 P1 120.79(15) . . ?
C316 C311 P1 120.72(15) . . ?
C313 C312 C311 120.4(2) . . ?
C213 N212 N211 105.77(16) . . ?
C213 N212 Mo1 127.02(14) . . ?
N211 N212 Mo1 125.93(11) . . ?
C511 P1 C411 101.05(11) . . ?
C511 P1 C311 103.91(9) . . ?
C411 P1 C311 104.08(9) . . ?
C511 P1 Mo1 114.74(7) . . ?
C411 P1 Mo1 116.71(7) . . ?
C311 P1 Mo1 114.57(6) . . ?
C81 Mo1 C71 81.72(8) . . ?
C81 Mo1 C612 103.20(9) . . ?
C71 Mo1 C612 103.93(8) . . ?
C81 Mo1 N212 94.63(7) . . ?
C71 Mo1 N212 166.55(7) . . ?
C612 Mo1 N212 89.50(7) . . ?
C81 Mo1 N112 169.26(7) . . ?
C71 Mo1 N112 94.73(7) . . ?
C612 Mo1 N112 87.48(7) . . ?
N212 Mo1 N112 86.50(5) . . ?
C81 Mo1 C611 107.21(8) . . ?
C71 Mo1 C611 69.62(9) . . ?
C612 Mo1 C611 35.77(8) . . ?
N212 Mo1 C611 123.72(7) . . ?
N112 Mo1 C611 80.75(7) . . ?
C81 Mo1 C613 69.92(9) . . ?
C71 Mo1 C613 110.03(9) . . ?
C612 Mo1 C613 35.48(8) . . ?
N212 Mo1 C613 80.47(8) . . ?
N112 Mo1 C613 120.75(8) . . ?
C611 Mo1 C613 61.14(9) . . ?
C81 Mo1 P1 89.28(6) . . ?
C71 Mo1 P1 85.73(6) . . ?
C612 Mo1 P1 165.08(6) . . ?
N212 Mo1 P1 81.27(4) . . ?
N112 Mo1 P1 80.33(4) . . ?
C611 Mo1 P1 147.35(6) . . ?
C613 Mo1 P1 150.93(6) . . ?
B1 H1A H1B 32.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1954562'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
#  7091629    rja3                                             
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             03-10-07
_audit_creation_method           CRYSTALS_ver_12-03-99
#==========================================================================     

_chemical_name_systematic        
# IUPAC name, in full                           
;                                                                               
?                                                                               
;
_chemical_melting_point          'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'         
_refine_ls_matrix_type           full
# choose from 'heavy, direct, difmap, geom'                                     
_atom_sites_solution_primary     direct
# _atom_sites_solution_secondary            difmap                              
_atom_sites_solution_hydrogens   geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'         
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;


;
#****************************************************************************   
# General computing 
#============================================================= 
_computing_structure_refinement  
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_publication_material  
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_molecular_graphics    
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
#============================================================= 
_cell_length_a                   7.5455(1)
_cell_angle_alpha                90
_cell_length_b                   18.7786(4)
_cell_angle_beta                 101.4861(8)
_cell_length_c                   14.5838(3)
_cell_angle_gamma                90
_cell_volume                     2025.05(7)

_symmetry_cell_setting           'Monoclinic '

_symmetry_space_group_name_H-M   'P 1 21/a 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'B   ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'W   ' -1.4210 6.8720 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198
57.0560 9.8875 International_Tables_Vol_IV_Table_2.2B
_chemical_formula_sum            ' C14 H19 B1 Cl2 N4 O2 S2 W1 '
_chemical_formula_moiety         ' C13 H17 B1  N4 O2 S2 W1, C H2 Cl2 '
_chemical_compound_source        
;
?
;
_chemical_formula_weight         605.03
_cell_measurement_reflns_used    40143
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200
_cell_formula_units_Z            4
_exptl_crystal_description       ' plate '
_exptl_crystal_colour            ' orange '
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.30
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             1164.916
_exptl_absorpt_coefficient_mu    6.191
# Sheldrick geometric definitions 0.57 0.73 
_diffrn_measurement_device_type  
; 
Enraf Nonius Kappa CCD 
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction        
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_cell_refinement       
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution    
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_special_details          
;
CCD data collecting conditions-
phi and omega scans of width 1.6 deg at rate 16 sec/frame,
crystal-detector distance 28mm,
multiple scan sets so over 95 percent of data collected with 4-fold  
redundancy or more.
;
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.160
0 1 0 0.080
0 -1 0 0.010
0 0 1 0.010
0 0 -1 0.040
1 0 -1 0.136


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
#_diffrn_reflns_av_R_equivalents   0.070
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00
_diffrn_ambient_temperature      200
_diffrn_reflns_number            41359
_reflns_number_total             4638
_diffrn_reflns_av_R_equivalents  0.10
# Number of reflections with Friedels Law is 4638 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 4642 
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_gt                2210
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              18
_refine_diff_density_min         -1.50
_refine_diff_density_max         1.05
_reflns_threshold_expression     >3.00σ(I)
_refine_ls_number_reflns         2210
_refine_ls_number_parameters     236
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0339
_refine_ls_goodness_of_fit_ref   1.0663
_refine_ls_shift/su_max          0.017747
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
0.388    -.0744    0.211    -.0600
;
_refine_ls_extinction_method     None
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
W1 w 0.32059(4) 0.408340(17) 0.23808(2) 0.0251 1.0000 Uani
Cl10 cl 0.0280(9) 0.2216(3) 0.6123(4) 0.1123(18) 0.840(7) Uiso
Cl11 cl 0.151(5) 0.2252(18) 0.607(2) 0.1123(18) 0.160(7) Uiso
Cl20 cl 0.175(1) 0.2660(4) 0.8052(5) 0.125(2) 0.840(7) Uiso
Cl21 cl 0.032(6) 0.2609(18) 0.780(2) 0.125(2) 0.160(7) Uiso
S1 s 0.3288(3) 0.51848(13) 0.34539(16) 0.0379 1.0000 Uani
S2 s 0.3888(3) 0.49438(11) 0.12144(15) 0.0317 1.0000 Uani
O1 o 0.3514(8) 0.2927(3) 0.0889(5) 0.0415 1.0000 Uani
O2 o 0.7289(8) 0.3677(3) 0.2899(4) 0.0407 1.0000 Uani
N11 n 0.0418(9) 0.5738(4) 0.4084(5) 0.0369 1.0000 Uani
N12 n -0.0353(8) 0.5209(3) 0.2725(4) 0.0267 1.0000 Uani
N21 n 0.2043(9) 0.6093(3) 0.0415(5) 0.0308 1.0000 Uani
N22 n 0.0395(8) 0.5439(4) 0.1139(4) 0.0285 1.0000 Uani
C1 c 0.3724(12) 0.3532(6) 0.3879(6) 0.0428 1.0000 Uani
C2 c 0.1874(12) 0.3510(5) 0.3406(6) 0.0420 1.0000 Uani
C3 c 0.1493(11) 0.3095(5) 0.2604(7) 0.0402 1.0000 Uani
C4 c 0.3353(11) 0.3361(5) 0.1435(6) 0.0333 1.0000 Uani
C5 c 0.5748(11) 0.3838(4) 0.2729(6) 0.0324 1.0000 Uani
C11 c 0.1068(11) 0.5376(4) 0.3416(6) 0.0316 1.0000 Uani
C12 c 0.1495(14) 0.5996(7) 0.4959(7) 0.0559 1.0000 Uani
C13 c -0.1464(12) 0.5793(5) 0.3812(7) 0.0454 1.0000 Uani
C14 c -0.1920(11) 0.5474(5) 0.2988(6) 0.0376 1.0000 Uani
C21 c 0.208(1) 0.5520(4) 0.0931(6) 0.0285 1.0000 Uani
C22 c 0.3583(12) 0.6362(5) 0.0035(7) 0.0427 1.0000 Uani
C23 c 0.0332(12) 0.6397(5) 0.0266(6) 0.0395 1.0000 Uani
C24 c -0.0657(11) 0.5992(5) 0.0706(6) 0.0375 1.0000 Uani
C50 c 0.155(3) 0.1951(9) 0.7238(11) 0.121(8) 0.840(7) Uiso
C51 c 0.216(9) 0.224(8) 0.732(2) 0.121(8) 0.160(7) Uiso
B1 b -0.0251(12) 0.4880(5) 0.1773(7) 0.0296 1.0000 Uani
H1 h 0.069(11) 0.432(5) 0.182(6) 0.0357 1.0000 Uiso
H2 h -0.155(12) 0.473(5) 0.135(6) 0.0357 1.0000 Uiso
H11 h 0.4085(12) 0.3822(6) 0.4461(6) 0.0522 1.0000 Uiso
H12 h 0.4657(12) 0.3257(6) 0.3627(6) 0.0522 1.0000 Uiso
H21 h 0.0910(12) 0.3779(5) 0.3640(6) 0.0531 1.0000 Uiso
H31 h 0.0223(11) 0.3058(5) 0.2243(7) 0.0501 1.0000 Uiso
H32 h 0.2487(11) 0.2832(5) 0.2388(7) 0.0501 1.0000 Uiso
H121 h 0.0692(14) 0.6245(7) 0.5325(7) 0.0673 1.0000 Uiso
H122 h 0.2430(14) 0.6337(7) 0.4824(7) 0.0673 1.0000 Uiso
H123 h 0.2103(14) 0.5585(7) 0.5329(7) 0.0673 1.0000 Uiso
H131 h -0.2302(12) 0.6028(5) 0.4172(7) 0.0566 1.0000 Uiso
H141 h -0.3178(11) 0.5430(5) 0.2613(6) 0.0455 1.0000 Uiso
H221 h 0.3217(12) 0.6806(5) -0.0333(7) 0.0534 1.0000 Uiso
H222 h 0.4615(12) 0.6470(5) 0.0562(7) 0.0534 1.0000 Uiso
H223 h 0.3963(12) 0.5993(5) -0.0381(7) 0.0534 1.0000 Uiso
H231 h -0.0071(12) 0.6837(5) -0.0103(6) 0.0466 1.0000 Uiso
H241 h -0.1960(11) 0.6072(5) 0.0724(6) 0.0451 1.0000 Uiso
H501 h 0.094(3) 0.1538(9) 0.7476(11) 0.1470 0.8439 Uiso
H502 h 0.279(3) 0.1806(9) 0.7166(11) 0.1470 0.8439 Uiso
H511 h 0.326(9) 0.254(8) 0.754(2) 0.1470 0.1561 Uiso
H512 h 0.240(9) 0.174(8) 0.755(2) 0.1470 0.1561 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . S1 . 2.587(2) yes
W1 . S2 . 2.473(2) yes
W1 . C1 . 2.378(8) yes
W1 . C2 . 2.236(7) yes
W1 . C3 . 2.322(8) yes
W1 . C4 . 1.953(9) yes
W1 . C5 . 1.939(9) yes
W1 . H1 . 1.96(8) no
Cl10 . C50 . 1.786(15) yes
Cl11 . C51 . 1.797(19) yes
Cl20 . C50 . 1.770(15) yes
Cl21 . C51 . 1.812(19) yes
S1 . C11 . 1.703(8) yes
S2 . C21 . 1.727(8) yes
O1 . C4 . 1.16(1) yes
O2 . C5 . 1.18(1) yes
N11 . C11 . 1.36(1) yes
N11 . C12 . 1.453(11) yes
N11 . C13 . 1.400(11) yes
N12 . C11 . 1.35(1) yes
N12 . C14 . 1.41(1) yes
N12 . B1 . 1.534(11) yes
N21 . C21 . 1.31(1) yes
N21 . C22 . 1.47(1) yes
N21 . C23 . 1.39(1) yes
N22 . C21 . 1.370(9) yes
N22 . C24 . 1.38(1) yes
N22 . B1 . 1.542(11) yes
C1 . C2 . 1.429(12) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . C3 . 1.387(13) yes
C2 . H21 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . C14 . 1.325(13) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . C24 . 1.318(13) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
B1 . H1 . 1.27(8) no
B1 . H2 . 1.08(9) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . W1 . S2 . 84.87(8) yes
S1 . W1 . C1 . 79.2(3) yes
S2 . W1 . C1 . 153.8(2) yes
S1 . W1 . C2 . 86.6(3) yes
S2 . W1 . C2 . 163.1(3) yes
C1 . W1 . C2 . 35.9(3) yes
S1 . W1 . C3 . 120.1(2) yes
S2 . W1 . C3 . 144.8(3) yes
C1 . W1 . C3 . 61.1(3) yes
C2 . W1 . C3 . 35.4(3) yes
S1 . W1 . C4 . 169.9(3) yes
S2 . W1 . C4 . 85.3(3) yes
C1 . W1 . C4 . 108.9(4) yes
C2 . W1 . C4 . 103.6(4) yes
C3 . W1 . C4 . 69.9(3) yes
S1 . W1 . C5 . 97.4(2) yes
S2 . W1 . C5 . 90.3(2) yes
C1 . W1 . C5 . 71.5(3) yes
C2 . W1 . C5 . 105.3(3) yes
C3 . W1 . C5 . 108.8(3) yes
S1 . W1 . H1 . 88.8(25) no
S2 . W1 . H1 . 83.1(25) no
C1 . W1 . H1 . 116.9(25) no
C2 . W1 . H1 . 82.2(25) no
C3 . W1 . H1 . 73.8(25) no
C4 . W1 . C5 . 80.1(3) yes
C4 . W1 . H1 . 92.6(25) no
C5 . W1 . H1 . 170.5(25) no
W1 . S1 . C11 . 104.1(3) yes
W1 . S2 . C21 . 108.1(3) yes
C11 . N11 . C12 . 125.3(7) yes
C11 . N11 . C13 . 109.0(7) yes
C12 . N11 . C13 . 125.6(7) yes
C11 . N12 . C14 . 107.4(7) yes
C11 . N12 . B1 . 126.3(6) yes
C14 . N12 . B1 . 125.9(7) yes
C21 . N21 . C22 . 124.8(7) yes
C21 . N21 . C23 . 109.8(7) yes
C22 . N21 . C23 . 125.3(7) yes
C21 . N22 . C24 . 106.9(7) yes
C21 . N22 . B1 . 128.6(7) yes
C24 . N22 . B1 . 124.4(6) yes
W1 . C1 . C2 . 66.6(4) yes
W1 . C1 . H11 . 120.7(3) no
C2 . C1 . H11 . 120.0(6) no
W1 . C1 . H12 . 83.5(2) no
C2 . C1 . H12 . 120.0(6) no
H11 . C1 . H12 . 120.000 no
W1 . C2 . C1 . 77.5(5) yes
W1 . C2 . C3 . 75.7(5) yes
C1 . C2 . C3 . 116.2(8) yes
W1 . C2 . H21 . 116.1(3) no
C1 . C2 . H21 . 121.9(6) no
C3 . C2 . H21 . 121.9(5) no
W1 . C3 . C2 . 69.0(5) yes
W1 . C3 . H31 . 118.9(2) no
C2 . C3 . H31 . 120.0(5) no
W1 . C3 . H32 . 82.9(2) no
C2 . C3 . H32 . 120.0(5) no
H31 . C3 . H32 . 120.001 no
W1 . C4 . O1 . 177.2(7) yes
W1 . C5 . O2 . 176.9(7) yes
S1 . C11 . N11 . 125.2(6) yes
S1 . C11 . N12 . 127.1(6) yes
N11 . C11 . N12 . 107.7(7) yes
N11 . C12 . H121 . 109.5(5) no
N11 . C12 . H122 . 109.5(6) no
H121 . C12 . H122 . 109.477 no
N11 . C12 . H123 . 109.4(6) no
H121 . C12 . H123 . 109.474 no
H122 . C12 . H123 . 109.476 no
N11 . C13 . C14 . 106.8(7) yes
N11 . C13 . H131 . 126.6(5) no
C14 . C13 . H131 . 126.6(5) no
N12 . C14 . C13 . 109.1(8) yes
N12 . C14 . H141 . 125.4(5) no
C13 . C14 . H141 . 125.5(5) no
S2 . C21 . N21 . 125.2(6) yes
S2 . C21 . N22 . 127.0(6) yes
N21 . C21 . N22 . 107.7(7) yes
N21 . C22 . H221 . 109.5(5) no
N21 . C22 . H222 . 109.4(5) no
H221 . C22 . H222 . 109.475 no
N21 . C22 . H223 . 109.5(5) no
H221 . C22 . H223 . 109.475 no
H222 . C22 . H223 . 109.477 no
N21 . C23 . C24 . 106.6(8) yes
N21 . C23 . H231 . 126.7(5) no
C24 . C23 . H231 . 126.7(5) no
N22 . C24 . C23 . 109.1(7) yes
N22 . C24 . H241 . 125.5(4) no
C23 . C24 . H241 . 125.5(5) no
Cl10 . C50 . Cl20 . 111.0(9) yes
Cl10 . C50 . H501 . 109.3(8) no
Cl20 . C50 . H501 . 109.5(8) no
Cl10 . C50 . H502 . 108.9(8) no
Cl20 . C50 . H502 . 108.7(8) no
H501 . C50 . H502 . 109.466 no
Cl11 . C51 . Cl21 . 108.3(17) yes
Cl11 . C51 . H511 . 111.3(46) no
Cl21 . C51 . H511 . 108.4(46) no
Cl11 . C51 . H512 . 109.9(46) no
Cl21 . C51 . H512 . 109.4(45) no
H511 . C51 . H512 . 109.467 no
N12 . B1 . N22 . 110.4(7) yes
N12 . B1 . H1 . 114.8(40) no
N22 . B1 . H1 . 110.7(39) no
N12 . B1 . H2 . 114.4(46) no
N22 . B1 . H2 . 101.4(46) no
H1 . B1 . H2 . 104.2(60) no
W1 . H1 . B1 . 134.1(59) no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl10 C1 3.54(1) . 4_455 no
Cl11 C12 3.31(4) . 3_546 no
Cl11 Cl21 3.44(5) . 4 no
Cl20 Cl21 2.84(5) . 4 no
Cl20 C24 3.31(1) . 2_566 no
Cl21 C24 3.39(3) . 2_566 no
Cl21 C23 3.50(3) . 2_566 no
S1 C50 3.48(2) . 3_556 no
O1 C22 3.09(1) . 2_665 no
O1 C23 3.31(1) . 2_565 no
O1 C22 3.48(1) . 3_545 no
O1 C24 3.49(1) . 2_565 no
O1 C23 3.53(1) . 3_545 no
O1 C3 3.57(1) . 4 no
O2 C12 3.14(1) . 2_666 no
O2 C3 3.39(1) . 4 no
O2 C2 3.41(1) . 1_655 no
O2 N12 3.418(8) . 1_655 no
O2 C14 3.42(1) . 1_655 no
O2 C3 3.46(1) . 1_655 no
O2 B1 3.53(1) . 1_655 no
C4 C23 3.37(1) . 2_565 no
C4 C22 3.49(1) . 2_665 no
C4 C24 3.58(1) . 2_565 no
C5 C14 3.52(1) . 1_655 no
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
W1 S1 C11 N11 . . . . 156.2(7) no
W1 S1 C11 N12 . . . . -24.7(8) no
W1 S2 C21 N21 . . . . 172.0(6) no
W1 S2 C21 N22 . . . . -13.2(8) no
W1 C1 C2 C3 . . . . 66.9(8) no
W1 C3 C2 C1 . . . . -67.9(8) no
S1 W1 S2 C21 . . . . -64.6(3) no
S1 W1 C1 C2 . . . . 99.2(6) no
S1 W1 C2 C1 . . . . -76.3(6) no
S1 W1 C2 C3 . . . . 162.1(5) no
S1 W1 C3 C2 . . . . -20.7(6) no
S1 W1 C4 O1 . . . . 78.8(2) no
S1 W1 C5 O2 . . . . -148.3(1) no
S1 C11 N11 C12 . . . . -3(1) no
S1 C11 N11 C13 . . . . 179.9(7) no
S1 C11 N12 C14 . . . . -179.7(7) no
S1 C11 N12 B1 . . . . -7(1) no
S2 W1 S1 C11 . . . . 101.9(3) no
S2 W1 C1 C2 . . . . 152.7(5) no
S2 W1 C2 C1 . . . . -135.9(7) no
S2 W1 C2 C3 . . . . 102.5(9) no
S2 W1 C3 C2 . . . . -150.6(4) no
S2 W1 C4 O1 . . . . 93.8(2) no
S2 W1 C5 O2 . . . . -63.4(1) no
S2 C21 N21 C22 . . . . -4(1) no
S2 C21 N21 C23 . . . . 175.1(6) no
S2 C21 N22 C24 . . . . -174.7(6) no
S2 C21 N22 B1 . . . . 9(1) no
O1 C4 W1 C1 . . . . -63.7(2) no
O1 C4 W1 C2 . . . . -100.8(2) no
O1 C4 W1 C3 . . . . -111.7(2) no
O1 C4 W1 C5 . . . . 2.7(2) no
O2 C5 W1 C1 . . . . 135.7(1) no
O2 C5 W1 C2 . . . . 123.2(1) no
O2 C5 W1 C3 . . . . 86.4(1) no
O2 C5 W1 C4 . . . . 21.8(1) no
N11 C11 N12 C14 . . . . -0.5(9) no
N11 C11 N12 B1 . . . . 172.1(7) no
N11 C13 C14 N12 . . . . 0(1) no
N12 C11 N11 C12 . . . . 178.0(9) no
N12 C11 N11 C13 . . . . 0.7(9) no
N12 B1 N22 C21 . . . . 102.1(9) no
N12 B1 N22 C24 . . . . -74.0(9) no
N21 C21 N22 C24 . . . . 0.8(9) no
N21 C21 N22 B1 . . . . -175.8(7) no
N21 C23 C24 N22 . . . . 0(1) no
N22 C21 N21 C22 . . . . -179.3(7) no
N22 C21 N21 C23 . . . . -0.5(9) no
N22 B1 N12 C11 . . . . -73.5(9) no
N22 B1 N12 C14 . . . . 97.8(9) no
C1 W1 S1 C11 . . . . -98.9(4) no
C1 W1 S2 C21 . . . . -117.1(6) no
C1 W1 C2 C3 . . . . -121.6(8) no
C1 W1 C3 C2 . . . . 34.8(5) no
C1 C2 W1 C3 . . . . 121.6(8) no
C1 C2 W1 C4 . . . . 103.7(6) no
C1 C2 W1 C5 . . . . 20.5(6) no
C2 W1 S1 C11 . . . . -63.5(4) no
C2 W1 S2 C21 . . . . -4.7(8) no
C2 C1 W1 C3 . . . . -34.3(6) no
C2 C1 W1 C4 . . . . -87.0(6) no
C2 C1 W1 C5 . . . . -159.2(7) no
C2 C3 W1 C4 . . . . 161.4(6) no
C2 C3 W1 C5 . . . . 90.0(6) no
C3 W1 S1 C11 . . . . -51.6(4) no
C3 W1 S2 C21 . . . . 73.6(5) no
C3 C2 W1 C4 . . . . -17.9(6) no
C3 C2 W1 C5 . . . . -101.1(5) no
C4 W1 S1 C11 . . . . 117(1) no
C4 W1 S2 C21 . . . . 118.0(4) no
C5 W1 S1 C11 . . . . -168.4(4) no
C5 W1 S2 C21 . . . . -162.0(4) no
C11 N11 C13 C14 . . . . -1(1) no
C11 N12 C14 C13 . . . . 0(1) no
C12 N11 C13 C14 . . . . -178.0(9) no
C13 C14 N12 B1 . . . . -172.5(8) no
C21 N21 C23 C24 . . . . 0(1) no
C21 N22 C24 C23 . . . . -0.8(9) no
C22 N21 C23 C24 . . . . 178.8(8) no
C23 C24 N22 B1 . . . . 176.0(7) no
####################################################################### 
# 
# 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 1954564'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
#  5301000    RJA2                                             
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             03-30-05
_audit_creation_method           CRYSTALS_ver_12-03-99
#==========================================================================     

_chemical_name_systematic        
# IUPAC name, in full                           
;                                                                               
?                                                                               
;
_chemical_melting_point          'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'         
_refine_ls_matrix_type           full
# choose from 'heavy, direct, difmap, geom'                                     
_atom_sites_solution_primary     direct
# _atom_sites_solution_secondary            difmap                              
_atom_sites_solution_hydrogens   geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'         
_refine_ls_hydrogen_treatment    refxyz
_refine_special_details          
;


;
#****************************************************************************   
# General computing 
#============================================================= 
_computing_structure_refinement  
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_publication_material  
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_molecular_graphics    
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
#============================================================= 
_cell_length_a                   10.2340(1)
_cell_angle_alpha                90
_cell_length_b                   14.6900(2)
_cell_angle_beta                 100.3843(6)
_cell_length_c                   18.1384(2)
_cell_angle_gamma                90
_cell_volume                     2682.22(5)
_symmetry_cell_setting           'Monoclinic '
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'B   ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'Mo  ' -1.8250 0.6880 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429
61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
_chemical_formula_sum            ' C29 H28 B1 Mo1 N4 O2 P1 '
_chemical_formula_moiety         ' C29 H28 B1 Mo1 N4 O2 P1 '
_chemical_compound_source        
;
?
;
_chemical_formula_weight         602.29
_cell_measurement_reflns_used    47796
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200
_cell_formula_units_Z            4
_exptl_crystal_description       ' plate '
_exptl_crystal_colour            ' yellow '
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_max          0.50
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             1225.256
_exptl_absorpt_coefficient_mu    0.583
# Sheldrick geometric definitions 0.78 0.93 
_diffrn_measurement_device_type  
; 
Enraf Nonius Kappa CCD 
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction        
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_cell_refinement       
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution    
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_special_details          
;
CCD data collecting conditions-
phi and omega scans of width 1.9 deg at rate 19 sec/frame,
crystal-detector distance 32mm,
multiple scan sets so over 95 percent of data collected with 4-fold  
redundancy or more.
;
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.010
-1 0 0 0.120
0 -1 0 0.100
0 1 0 0.320
0 0 -1 0.140
0 0 1 0.300
-6 4 3 0.141
-2 3 4 0.210


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
#_diffrn_reflns_av_R_equivalents   0.046
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00
_diffrn_ambient_temperature      200
_diffrn_reflns_number            58929
_reflns_number_total             6165
_diffrn_reflns_av_R_equivalents  0.07
# Number of reflections with Friedels Law is 6165 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 6162 
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_gt                4050
_diffrn_reflns_theta_min         4.24
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              23
_refine_diff_density_min         -0.37
_refine_diff_density_max         0.28
_reflns_threshold_expression     >3.00σ(I)
_refine_ls_number_reflns         4050
_refine_ls_number_parameters     427
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0236
_refine_ls_goodness_of_fit_ref   1.0861
_refine_ls_shift/su_max          0.000679
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 6 parameters, Carruthers & Watkin , 1979, 
0.366    0.0936  0.231    -.0316  0.0422  -.0415
;
_refine_ls_extinction_method     None
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
Mo1 mo 0.148611(16) 0.438391(12) 0.182605(9) 0.0221 1.0000 Uani
P1 p 0.28084(5) 0.46222(3) 0.32589(3) 0.0219 1.0000 Uani
O72 o 0.03804(17) 0.39063(11) 0.01543(8) 0.0410 1.0000 Uani
O82 o 0.11807(19) 0.22783(11) 0.1824(1) 0.0490 1.0000 Uani
N11 n 0.28743(17) 0.61329(11) 0.12248(9) 0.0270 1.0000 Uani
N12 n 0.20021(17) 0.58690(11) 0.16710(9) 0.0267 1.0000 Uani
N21 n 0.41724(17) 0.46939(12) 0.11890(9) 0.0275 1.0000 Uani
N22 n 0.35428(16) 0.41462(11) 0.16269(9) 0.0252 1.0000 Uani
C13 c 0.1665(2) 0.66334(15) 0.20018(12) 0.0327 1.0000 Uani
C14 c 0.2322(3) 0.73768(15) 0.17834(13) 0.0375 1.0000 Uani
C15 c 0.3077(2) 0.70345(15) 0.12949(12) 0.0342 1.0000 Uani
C23 c 0.4419(2) 0.34991(15) 0.19034(12) 0.0326 1.0000 Uani
C24 c 0.5608(2) 0.36200(18) 0.16524(13) 0.0394 1.0000 Uani
C25 c 0.5411(2) 0.43777(17) 0.12051(12) 0.0346 1.0000 Uani
C31 c 0.45720(19) 0.48919(13) 0.33181(11) 0.0241 1.0000 Uani
C32 c 0.4924(2) 0.55784(15) 0.28537(11) 0.0283 1.0000 Uani
C33 c 0.6250(2) 0.57895(16) 0.28695(12) 0.0341 1.0000 Uani
C34 c 0.7237(2) 0.53227(17) 0.33434(13) 0.0361 1.0000 Uani
C35 c 0.6903(2) 0.46462(16) 0.38027(13) 0.0348 1.0000 Uani
C36 c 0.5578(2) 0.44266(15) 0.37940(11) 0.0293 1.0000 Uani
C41 c 0.28660(19) 0.36561(13) 0.3901(1) 0.0251 1.0000 Uani
C42 c 0.2815(2) 0.27723(15) 0.36215(12) 0.0330 1.0000 Uani
C43 c 0.2988(3) 0.20283(16) 0.40997(14) 0.0411 1.0000 Uani
C44 c 0.3196(3) 0.21537(17) 0.48668(14) 0.0423 1.0000 Uani
C45 c 0.3242(3) 0.30253(18) 0.51539(13) 0.0452 1.0000 Uani
C46 c 0.3080(3) 0.37706(16) 0.46767(12) 0.0370 1.0000 Uani
C51 c 0.2224(2) 0.55377(14) 0.3810(1) 0.0267 1.0000 Uani
C52 c 0.2910(3) 0.63505(15) 0.39773(13) 0.0354 1.0000 Uani
C53 c 0.2409(3) 0.70250(16) 0.43927(14) 0.0447 1.0000 Uani
C54 c 0.1232(3) 0.68995(17) 0.46429(13) 0.0427 1.0000 Uani
C55 c 0.0540(2) 0.60969(18) 0.44792(12) 0.0399 1.0000 Uani
C56 c 0.1024(2) 0.54192(16) 0.40696(12) 0.0323 1.0000 Uani
C61 c -0.0182(2) 0.39488(18) 0.24612(14) 0.0366 1.0000 Uani
C62 c -0.0313(2) 0.48632(17) 0.22321(13) 0.0336 1.0000 Uani
C63 c -0.0633(2) 0.49810(19) 0.14485(13) 0.0376 1.0000 Uani
C71 c 0.0808(2) 0.41227(14) 0.07596(11) 0.0292 1.0000 Uani
C81 c 0.1312(2) 0.30629(15) 0.18477(12) 0.0318 1.0000 Uani
B1 b 0.3457(3) 0.54711(17) 0.07044(13) 0.0305 1.0000 Uani
H1 h 0.264(2) 0.5187(17) 0.0303(14) 0.0370 1.0000 Uiso
H2 h 0.420(2) 0.5891(16) 0.0457(13) 0.0370 1.0000 Uiso
H131 h 0.109(3) 0.6592(17) 0.2328(14) 0.0400 1.0000 Uiso
H141 h 0.228(3) 0.7980(19) 0.1944(15) 0.0451 1.0000 Uiso
H151 h 0.369(3) 0.7319(18) 0.1024(15) 0.0413 1.0000 Uiso
H231 h 0.417(2) 0.3018(18) 0.2213(14) 0.0392 1.0000 Uiso
H241 h 0.639(3) 0.3285(19) 0.1791(15) 0.0468 1.0000 Uiso
H251 h 0.598(3) 0.4670(18) 0.0919(15) 0.0423 1.0000 Uiso
H321 h 0.422(2) 0.5898(16) 0.2524(14) 0.0338 1.0000 Uiso
H331 h 0.645(3) 0.6266(18) 0.2544(14) 0.0416 1.0000 Uiso
H341 h 0.814(3) 0.5469(17) 0.3362(15) 0.0433 1.0000 Uiso
H351 h 0.759(3) 0.4312(17) 0.4140(14) 0.0410 1.0000 Uiso
H361 h 0.537(2) 0.3943(17) 0.4112(14) 0.0346 1.0000 Uiso
H421 h 0.266(2) 0.2694(17) 0.3097(15) 0.0390 1.0000 Uiso
H431 h 0.296(3) 0.143(2) 0.3881(15) 0.0486 1.0000 Uiso
H441 h 0.335(3) 0.1636(19) 0.5231(16) 0.0510 1.0000 Uiso
H451 h 0.340(3) 0.311(2) 0.5675(17) 0.0541 1.0000 Uiso
H461 h 0.313(3) 0.4360(18) 0.4866(15) 0.0444 1.0000 Uiso
H521 h 0.373(3) 0.6438(18) 0.3827(14) 0.0432 1.0000 Uiso
H531 h 0.294(3) 0.758(2) 0.4524(16) 0.0542 1.0000 Uiso
H541 h 0.094(3) 0.7362(19) 0.4938(16) 0.0506 1.0000 Uiso
H551 h -0.027(3) 0.5983(19) 0.4646(15) 0.0480 1.0000 Uiso
H561 h 0.056(3) 0.4859(18) 0.3988(14) 0.0387 1.0000 Uiso
H611 h 0.006(3) 0.3802(18) 0.2968(16) 0.0440 1.0000 Uiso
H612 h -0.076(3) 0.3507(19) 0.2172(15) 0.0440 1.0000 Uiso
H621 h -0.011(3) 0.5394(18) 0.2578(15) 0.0414 1.0000 Uiso
H631 h -0.064(3) 0.5546(19) 0.1235(15) 0.0452 1.0000 Uiso
H632 h -0.122(3) 0.4534(18) 0.1152(15) 0.0452 1.0000 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . P1 . 2.7277(5) yes
Mo1 . N12 . 2.2739(17) yes
Mo1 . N22 . 2.2264(16) yes
Mo1 . C61 . 2.315(2) yes
Mo1 . C62 . 2.218(2) yes
Mo1 . C63 . 2.325(2) yes
Mo1 . C71 . 1.971(2) yes
Mo1 . C81 . 1.950(2) yes
P1 . C31 . 1.832(2) yes
P1 . C41 . 1.8301(19) yes
P1 . C51 . 1.839(2) yes
O72 . C71 . 1.151(3) yes
O82 . C81 . 1.160(3) yes
N11 . N12 . 1.365(2) yes
N11 . C15 . 1.343(3) yes
N11 . B1 . 1.548(3) yes
N12 . C13 . 1.347(3) yes
N21 . N22 . 1.370(2) yes
N21 . C25 . 1.345(3) yes
N21 . B1 . 1.543(3) yes
N22 . C23 . 1.340(3) yes
C13 . C14 . 1.378(3) yes
C13 . H131 . 0.91(3) no
C14 . C15 . 1.372(3) yes
C14 . H141 . 0.94(3) no
C15 . H151 . 0.96(3) no
C23 . C24 . 1.386(3) yes
C23 . H231 . 0.97(3) no
C24 . C25 . 1.371(4) yes
C24 . H241 . 0.93(3) no
C25 . H251 . 0.95(3) no
C31 . C32 . 1.402(3) yes
C31 . C36 . 1.397(3) yes
C32 . C33 . 1.387(3) yes
C32 . H321 . 0.97(2) no
C33 . C34 . 1.384(3) yes
C33 . H331 . 0.96(3) no
C34 . C35 . 1.379(3) yes
C34 . H341 . 0.95(3) no
C35 . C36 . 1.391(3) yes
C35 . H351 . 0.98(3) no
C36 . H361 . 0.96(3) no
C41 . C42 . 1.391(3) yes
C41 . C46 . 1.394(3) yes
C42 . C43 . 1.387(3) yes
C42 . H421 . 0.94(3) no
C43 . C44 . 1.381(3) yes
C43 . H431 . 0.96(3) no
C44 . C45 . 1.380(4) yes
C44 . H441 . 1.00(3) no
C45 . C46 . 1.387(3) yes
C45 . H451 . 0.94(3) no
C46 . H461 . 0.93(3) no
C51 . C52 . 1.390(3) yes
C51 . C56 . 1.403(3) yes
C52 . C53 . 1.397(3) yes
C52 . H521 . 0.94(3) no
C53 . C54 . 1.375(4) yes
C53 . H531 . 0.99(3) no
C54 . C55 . 1.380(4) yes
C54 . H541 . 0.95(3) no
C55 . C56 . 1.386(3) yes
C55 . H551 . 0.94(3) no
C56 . H561 . 0.95(3) no
C61 . C62 . 1.405(3) yes
C61 . H611 . 0.93(3) no
C61 . H612 . 0.97(3) no
C62 . C63 . 1.410(3) yes
C62 . H621 . 1.00(3) no
C63 . H631 . 0.91(3) no
C63 . H632 . 0.98(3) no
B1 . H1 . 1.09(2) no
B1 . H2 . 1.14(2) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Mo1 . N12 . 84.74(4) yes
P1 . Mo1 . N22 . 81.58(4) yes
N12 . Mo1 . N22 . 83.28(6) yes
P1 . Mo1 . C61 . 81.08(6) yes
N12 . Mo1 . C61 . 122.34(8) yes
N22 . Mo1 . C61 . 147.24(8) yes
P1 . Mo1 . C62 . 86.67(6) yes
N12 . Mo1 . C62 . 87.81(8) yes
N22 . Mo1 . C62 . 165.83(7) yes
C61 . Mo1 . C62 . 36.04(9) yes
P1 . Mo1 . C63 . 120.56(6) yes
N12 . Mo1 . C63 . 80.03(8) yes
N22 . Mo1 . C63 . 150.49(7) yes
C61 . Mo1 . C63 . 61.21(9) yes
C62 . Mo1 . C63 . 36.08(8) yes
P1 . Mo1 . C71 . 170.50(6) yes
N12 . Mo1 . C71 . 96.54(7) yes
N22 . Mo1 . C71 . 89.21(7) yes
C61 . Mo1 . C71 . 105.89(9) yes
C62 . Mo1 . C71 . 102.78(8) yes
P1 . Mo1 . C81 . 98.05(6) yes
N12 . Mo1 . C81 . 168.96(8) yes
N22 . Mo1 . C81 . 86.55(8) yes
C61 . Mo1 . C81 . 68.70(9) yes
C62 . Mo1 . C81 . 102.99(9) yes
C63 . Mo1 . C71 . 68.89(9) yes
C63 . Mo1 . C81 . 107.30(9) yes
C71 . Mo1 . C81 . 78.97(8) yes
Mo1 . P1 . C31 . 113.45(6) yes
Mo1 . P1 . C41 . 117.41(6) yes
C31 . P1 . C41 . 102.24(9) yes
Mo1 . P1 . C51 . 117.26(6) yes
C31 . P1 . C51 . 102.91(9) yes
C41 . P1 . C51 . 101.38(9) yes
N12 . N11 . C15 . 109.28(17) yes
N12 . N11 . B1 . 123.26(16) yes
C15 . N11 . B1 . 127.41(18) yes
Mo1 . N12 . N11 . 122.49(12) yes
Mo1 . N12 . C13 . 131.35(14) yes
N11 . N12 . C13 . 105.96(17) yes
N22 . N21 . C25 . 108.92(17) yes
N22 . N21 . B1 . 122.72(16) yes
C25 . N21 . B1 . 128.04(18) yes
Mo1 . N22 . N21 . 123.99(12) yes
Mo1 . N22 . C23 . 129.68(14) yes
N21 . N22 . C23 . 106.30(17) yes
N12 . C13 . C14 . 110.80(19) yes
N12 . C13 . H131 . 118.9(16) no
C14 . C13 . H131 . 130.3(16) no
C13 . C14 . C15 . 104.8(2) yes
C13 . C14 . H141 . 127.5(17) no
C15 . C14 . H141 . 127.7(17) no
N11 . C15 . C14 . 109.1(2) yes
N11 . C15 . H151 . 119.0(15) no
C14 . C15 . H151 . 131.9(15) no
N22 . C23 . C24 . 110.7(2) yes
N22 . C23 . H231 . 120.5(15) no
C24 . C23 . H231 . 128.7(15) no
C23 . C24 . C25 . 104.7(2) yes
C23 . C24 . H241 . 127.1(17) no
C25 . C24 . H241 . 128.1(17) no
N21 . C25 . C24 . 109.35(19) yes
N21 . C25 . H251 . 120.0(16) no
C24 . C25 . H251 . 130.7(16) no
P1 . C31 . C32 . 118.53(15) yes
P1 . C31 . C36 . 122.62(15) yes
C32 . C31 . C36 . 118.83(18) yes
C31 . C32 . C33 . 120.3(2) yes
C31 . C32 . H321 . 118.4(14) no
C33 . C32 . H321 . 121.3(14) no
C32 . C33 . C34 . 120.2(2) yes
C32 . C33 . H331 . 117.7(16) no
C34 . C33 . H331 . 122.1(16) no
C33 . C34 . C35 . 120.0(2) yes
C33 . C34 . H341 . 120.7(16) no
C35 . C34 . H341 . 119.3(16) no
C34 . C35 . C36 . 120.5(2) yes
C34 . C35 . H351 . 120.9(15) no
C36 . C35 . H351 . 118.6(15) no
C31 . C36 . C35 . 120.1(2) yes
C31 . C36 . H361 . 121.0(14) no
C35 . C36 . H361 . 118.8(14) no
P1 . C41 . C42 . 119.79(15) yes
P1 . C41 . C46 . 121.99(16) yes
C42 . C41 . C46 . 117.96(19) yes
C41 . C42 . C43 . 121.0(2) yes
C41 . C42 . H421 . 118.1(15) no
C43 . C42 . H421 . 120.9(15) no
C42 . C43 . C44 . 120.3(2) yes
C42 . C43 . H431 . 118.0(17) no
C44 . C43 . H431 . 121.7(16) no
C43 . C44 . C45 . 119.5(2) yes
C43 . C44 . H441 . 122.7(16) no
C45 . C44 . H441 . 117.7(16) no
C44 . C45 . C46 . 120.3(2) yes
C44 . C45 . H451 . 119.5(18) no
C46 . C45 . H451 . 120.1(18) no
C41 . C46 . C45 . 120.9(2) yes
C41 . C46 . H461 . 118.2(16) no
C45 . C46 . H461 . 120.9(17) no
P1 . C51 . C52 . 123.08(16) yes
P1 . C51 . C56 . 118.79(16) yes
C52 . C51 . C56 . 118.12(19) yes
C51 . C52 . C53 . 120.5(2) yes
C51 . C52 . H521 . 119.8(16) no
C53 . C52 . H521 . 119.6(16) no
C52 . C53 . C54 . 120.8(2) yes
C52 . C53 . H531 . 118.4(17) no
C54 . C53 . H531 . 120.8(17) no
C53 . C54 . C55 . 119.3(2) yes
C53 . C54 . H541 . 118.6(17) no
C55 . C54 . H541 . 122.0(17) no
C54 . C55 . C56 . 120.6(2) yes
C54 . C55 . H551 . 121.8(17) no
C56 . C55 . H551 . 117.5(17) no
C51 . C56 . C55 . 120.7(2) yes
C51 . C56 . H561 . 120.1(16) no
C55 . C56 . H561 . 119.2(16) no
Mo1 . C61 . C62 . 68.21(12) yes
Mo1 . C61 . H611 . 117.7(16) no
C62 . C61 . H611 . 120.4(17) no
Mo1 . C61 . H612 . 110.6(15) no
C62 . C61 . H612 . 117.6(16) no
H611 . C61 . H612 . 114.0(23) no
Mo1 . C62 . C61 . 75.74(13) yes
Mo1 . C62 . C63 . 76.12(13) yes
C61 . C62 . C63 . 114.1(2) yes
Mo1 . C62 . H621 . 111.1(15) no
C61 . C62 . H621 . 124.2(15) no
C63 . C62 . H621 . 121.4(15) no
Mo1 . C63 . C62 . 67.80(12) yes
Mo1 . C63 . H631 . 114.0(17) no
C62 . C63 . H631 . 121.4(17) no
Mo1 . C63 . H632 . 110.8(16) no
C62 . C63 . H632 . 118.6(16) no
H631 . C63 . H632 . 114.5(23) no
Mo1 . C71 . O72 . 174.73(18) yes
Mo1 . C81 . O82 . 176.70(19) yes
N11 . B1 . N21 . 108.23(16) yes
N11 . B1 . H1 . 108.2(13) no
N21 . B1 . H1 . 109.0(13) no
N11 . B1 . H2 . 105.1(12) no
N21 . B1 . H2 . 110.1(12) no
H1 . B1 . H2 . 115.9(18) no


#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mo1 H1 3.41(3) . . yes
Mo1 H2 4.61(2) . . yes
O72 O72 3.330(3) . 2_565 no
O72 C63 3.385(3) . 2_565 no
O72 C44 3.397(4) . 4_554 no
O72 C54 3.430(3) . 3_545 no
O72 C71 3.447(2) . 2_565 no
O82 C55 3.194(3) . 3_545 no
O82 C54 3.334(3) . 3_545 no
O82 C34 3.338(3) . 3_645 no
O82 C33 3.388(3) . 3_645 no
C15 C54 3.599(3) . 4_564 no
C34 C62 3.553(3) . 1_655 no
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Mo1 P1 C31 C32 . . . . 48.6(2) no
Mo1 P1 C31 C36 . . . . -129.9(2) no
Mo1 P1 C41 C42 . . . . 28.8(2) no
Mo1 P1 C41 C46 . . . . -157.1(2) no
Mo1 P1 C51 C52 . . . . -106.6(2) no
Mo1 P1 C51 C56 . . . . 72.8(2) no
Mo1 N12 N11 C15 . . . . -174.4(1) no
Mo1 N12 N11 B1 . . . . 8.1(2) no
Mo1 N12 C13 C14 . . . . 173.9(1) no
Mo1 N22 N21 C25 . . . . 178.1(1) no
Mo1 N22 N21 B1 . . . . -7.9(2) no
Mo1 N22 C23 C24 . . . . -178.0(1) no
Mo1 C61 C62 C63 . . . . 67.4(2) no
Mo1 C63 C62 C61 . . . . -67.2(2) no
P1 Mo1 N12 N11 . . . . 111.9(1) no
P1 Mo1 N12 C13 . . . . -62.3(2) no
P1 Mo1 N22 N21 . . . . -115.6(1) no
P1 Mo1 N22 C23 . . . . 62.2(2) no
P1 Mo1 C61 C62 . . . . 96.6(1) no
P1 Mo1 C62 C61 . . . . -79.4(1) no
P1 Mo1 C62 C63 . . . . 160.9(1) no
P1 Mo1 C63 C62 . . . . -22.3(2) no
P1 Mo1 C71 O72 . . . . 91(2) no
P1 Mo1 C81 O82 . . . . -176(3) no
P1 C31 C32 C33 . . . . -178.6(2) no
P1 C31 C36 C35 . . . . 178.5(2) no
P1 C41 C42 C43 . . . . 173.6(2) no
P1 C41 C46 C45 . . . . -174.0(2) no
P1 C51 C52 C53 . . . . 179.4(2) no
P1 C51 C56 C55 . . . . -179.2(2) no
O72 C71 Mo1 N12 . . . . -172(2) no
O72 C71 Mo1 N22 . . . . 105(2) no
O72 C71 Mo1 C61 . . . . -46(2) no
O72 C71 Mo1 C62 . . . . -83(2) no
O72 C71 Mo1 C63 . . . . -95(2) no
O72 C71 Mo1 C81 . . . . 18(2) no
O82 C81 Mo1 N12 . . . . -72(4) no
O82 C81 Mo1 N22 . . . . -95(3) no
O82 C81 Mo1 C61 . . . . 107(3) no
O82 C81 Mo1 C62 . . . . 96(3) no
O82 C81 Mo1 C63 . . . . 58(3) no
O82 C81 Mo1 C71 . . . . -5(3) no
N11 N12 Mo1 N22 . . . . 29.7(1) no
N11 N12 Mo1 C61 . . . . -172.2(1) no
N11 N12 Mo1 C62 . . . . -161.3(1) no
N11 N12 Mo1 C63 . . . . -125.8(1) no
N11 N12 Mo1 C71 . . . . -58.7(1) no
N11 N12 Mo1 C81 . . . . 6.7(4) no
N11 N12 C13 C14 . . . . -0.9(2) no
N11 C15 C14 C13 . . . . 0.2(2) no
N11 B1 N21 N22 . . . . 57.7(2) no
N11 B1 N21 C25 . . . . -129.5(2) no
N12 Mo1 P1 C31 . . . . -63.19(8) no
N12 Mo1 P1 C41 . . . . 177.78(9) no
N12 Mo1 P1 C51 . . . . 56.63(9) no
N12 Mo1 N22 N21 . . . . -30.0(1) no
N12 Mo1 N22 C23 . . . . 147.8(2) no
N12 Mo1 C61 C62 . . . . 18.7(2) no
N12 Mo1 C62 C61 . . . . -164.3(1) no
N12 Mo1 C62 C63 . . . . 76.0(1) no
N12 Mo1 C63 C62 . . . . -100.1(1) no
N12 N11 C15 C14 . . . . -0.8(2) no
N12 N11 B1 N21 . . . . -57.6(3) no
N12 C13 C14 C15 . . . . 0.5(2) no
N21 N22 Mo1 C61 . . . . -174.3(1) no
N21 N22 Mo1 C62 . . . . -81.3(3) no
N21 N22 Mo1 C63 . . . . 25.8(2) no
N21 N22 Mo1 C71 . . . . 66.7(1) no
N21 N22 Mo1 C81 . . . . 145.7(1) no
N21 N22 C23 C24 . . . . 0.1(2) no
N21 C25 C24 C23 . . . . 0.0(3) no
N21 B1 N11 C15 . . . . 125.3(2) no
N22 Mo1 P1 C31 . . . . 20.77(8) no
N22 Mo1 P1 C41 . . . . -98.26(9) no
N22 Mo1 P1 C51 . . . . 140.60(9) no
N22 Mo1 N12 C13 . . . . -144.4(2) no
N22 Mo1 C61 C62 . . . . 155.4(1) no
N22 Mo1 C62 C61 . . . . -113.3(3) no
N22 Mo1 C62 C63 . . . . 127.0(3) no
N22 Mo1 C63 C62 . . . . -156.6(1) no
N22 N21 C25 C24 . . . . 0.0(2) no
N22 C23 C24 C25 . . . . -0.1(3) no
C13 N12 Mo1 C61 . . . . 13.7(2) no
C13 N12 Mo1 C62 . . . . 24.6(2) no
C13 N12 Mo1 C63 . . . . 60.1(2) no
C13 N12 Mo1 C71 . . . . 127.2(2) no
C13 N12 Mo1 C81 . . . . -167.4(3) no
C13 N12 N11 C15 . . . . 1.0(2) no
C13 N12 N11 B1 . . . . -176.5(2) no
C14 C15 N11 B1 . . . . 176.6(2) no
C23 N22 Mo1 C61 . . . . 3.5(2) no
C23 N22 Mo1 C62 . . . . 96.4(3) no
C23 N22 Mo1 C63 . . . . -156.4(2) no
C23 N22 Mo1 C71 . . . . -115.5(2) no
C23 N22 Mo1 C81 . . . . -36.5(2) no
C23 N22 N21 C25 . . . . -0.1(2) no
C23 N22 N21 B1 . . . . 173.9(2) no
C24 C25 N21 B1 . . . . -173.5(2) no
C31 P1 Mo1 C61 . . . . 172.88(9) no
C31 P1 Mo1 C62 . . . . -151.29(9) no
C31 P1 Mo1 C63 . . . . -138.3(1) no
C31 P1 Mo1 C71 . . . . 35.0(4) no
C31 P1 Mo1 C81 . . . . 106.04(9) no
C31 P1 C41 C42 . . . . -96.1(2) no
C31 P1 C41 C46 . . . . 78.1(2) no
C31 P1 C51 C52 . . . . 18.7(2) no
C31 P1 C51 C56 . . . . -162.0(2) no
C31 C32 C33 C34 . . . . 0.1(3) no
C31 C36 C35 C34 . . . . -0.0(3) no
C32 C31 P1 C41 . . . . 176.0(2) no
C32 C31 P1 C51 . . . . -79.1(2) no
C32 C31 C36 C35 . . . . 0.0(3) no
C32 C33 C34 C35 . . . . -0.1(4) no
C33 C32 C31 C36 . . . . -0.1(3) no
C33 C34 C35 C36 . . . . 0.1(4) no
C36 C31 P1 C41 . . . . -2.4(2) no
C36 C31 P1 C51 . . . . 102.5(2) no
C41 P1 Mo1 C61 . . . . 53.8(1) no
C41 P1 Mo1 C62 . . . . 89.7(1) no
C41 P1 Mo1 C63 . . . . 102.6(1) no
C41 P1 Mo1 C71 . . . . -84.0(4) no
C41 P1 Mo1 C81 . . . . -13.0(1) no
C41 P1 C51 C52 . . . . 124.2(2) no
C41 P1 C51 C56 . . . . -56.4(2) no
C41 C42 C43 C44 . . . . 1.0(4) no
C41 C46 C45 C44 . . . . 0.1(5) no
C42 C41 P1 C51 . . . . 157.8(2) no
C42 C41 C46 C45 . . . . 0.2(4) no
C42 C43 C44 C45 . . . . -0.6(5) no
C43 C42 C41 C46 . . . . -0.8(3) no
C43 C44 C45 C46 . . . . 0.0(5) no
C46 C41 P1 C51 . . . . -28.0(2) no
C51 P1 Mo1 C61 . . . . -67.3(1) no
C51 P1 Mo1 C62 . . . . -31.5(1) no
C51 P1 Mo1 C63 . . . . -18.5(1) no
C51 P1 Mo1 C71 . . . . 154.9(4) no
C51 P1 Mo1 C81 . . . . -134.1(1) no
C51 C52 C53 C54 . . . . -0.1(4) no
C51 C56 C55 C54 . . . . -0.3(3) no
C52 C51 C56 C55 . . . . 0.2(3) no
C52 C53 C54 C55 . . . . -0.1(4) no
C53 C52 C51 C56 . . . . 0.0(3) no
C53 C54 C55 C56 . . . . 0.3(3) no
C61 Mo1 C62 C63 . . . . -119.7(2) no
C61 Mo1 C63 C62 . . . . 35.7(1) no
C61 C62 Mo1 C63 . . . . 119.7(2) no
C61 C62 Mo1 C71 . . . . 99.5(1) no
C61 C62 Mo1 C81 . . . . 18.1(1) no
C62 C61 Mo1 C63 . . . . -35.7(1) no
C62 C61 Mo1 C71 . . . . -90.0(1) no
C62 C61 Mo1 C81 . . . . -161.1(1) no
C62 C63 Mo1 C71 . . . . 158.8(2) no
C62 C63 Mo1 C81 . . . . 88.4(2) no
C63 C62 Mo1 C71 . . . . -20.2(2) no
C63 C62 Mo1 C81 . . . . -101.6(2) no
