# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2q26vw
_database_code_depnum_ccdc_archive 'CCDC 2504578'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian National University
Australia
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Compound_1          
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From W001            3.91 eA-3  
RESPONSE: This arises from imperfect absorption correction for 
the heavy atom tungsten

;
_vrf_PLAT342_Compound_1          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.023 Ang.  
RESPONSE: Quality of the data collection compromised by crystal 
instability leading a poor data-to-parameter ratio (slightly > 10:1)


;
_vrf_PLAT094_Compound_1          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.88 Report
RESPONSE: This arises from imperfect absorption correction for
the heavy atom tungsten resulting in a high calcd residual 
density near tungsten

;
_vrf_PLAT244_Compound_1          
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         C3 Check 
RESPONSE: Displacement ellipsoids on chlorine suggest minor 
disorder that was not modelled.

;
_vrf_PLAT260_Compound_1          
;
PROBLEM: Large Average Ueq of Residue Including       Cl3      0.125 Check 
RESPONSE: Displacement ellipsoids on chlorine suggest minor 
disorder that was not modelled.

;
_vrf_PLAT358_Compound_1          
;
PROBLEM: Short  (X,Y,Z)-B-H Distance  B01P     - H01P           1.00 Ang.  
RESPONSE: The BH bond is constrained and not freely refined Hydrogen sites
bound directly to boron are not reliably located due to bond polarity

;
_vrf_PLAT911_Compound_1          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Quality of data compromised by crystal instability
;
_vrf_PLAT973_Compound_1          
;
PROBLEM: Check Calcd Positive Resid. Density on      W001       1.21 eA-3  
RESPONSE: Imperfect absorption correction for the heavy atom tungsten
;
# end Validation Reply Form_audit_creation_date               2025-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C36 H37 B N7 O2 P W, C H2 Cl2'
_chemical_formula_sum            'C37 H39 B Cl2 N7 O2 P W'
_chemical_formula_weight         910.313
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C37H39BCl2N7O2PW
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00925 0.00394 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
W -5.35966 5.59242 29.08180 15.43000 14.43270 5.11982 1.72029 9.22590 0.32170
57.05600 9.88750 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   10.0998(2)
_cell_length_b                   16.9706(4)
_cell_length_c                   11.3101(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.853(2)
_cell_angle_gamma                90
_cell_volume                     1928.42(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6357
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      78.5450
_cell_measurement_theta_min      2.5590
_cell_oxdiff_angle_alpha         89.997(2)
_cell_oxdiff_angle_beta          95.889(2)
_cell_oxdiff_angle_gamma         90.002(2)
_cell_oxdiff_length_a            10.1044(3)
_cell_oxdiff_length_b            16.9852(5)
_cell_oxdiff_length_c            11.3236(3)
_cell_oxdiff_measurement_reflns_used 6320
_cell_oxdiff_volume              1933.16(10)
_exptl_absorpt_coefficient_mu    7.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.119a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       irregular
_exptl_crystal_F_000             902.724
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 7 0.0303
0 -2 -7 0.0619
-6 3 0 0.0656
-6 -2 -2 0.0646
-3 7 -5 0.0553
6 4 2 0.0969
2 -11 1 0.0495
0 -9 -4 0.0586
-1 -11 1 0.0253
1 11 0 0.0216

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.7717 0.9183 7.1464 -0.4189 0.6057 0.6765
-0.1925 -1.9963 -7.1654 0.3821 -0.7049 -0.5976
-6.3643 2.6092 0.3691 -0.2176 0.5287 -0.8204
-6.1131 -1.6833 -1.6997 -0.3350 0.0781 -0.9390
-2.8908 6.5145 -4.6082 0.6026 0.1774 -0.7781
5.7224 4.0589 1.6914 0.4701 0.0894 0.8781
2.0072 -10.9855 1.0111 -0.6845 -0.7052 0.3867
0.0014 -9.0001 -3.9837 -0.3019 -0.8879 -0.2893
-0.9922 -10.9921 1.0100 -0.8558 -0.5472 -0.0096
0.9932 10.9938 -0.0116 0.7828 0.6296 0.0905

_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9570
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11468
_diffrn_reflns_point_group_measured_fraction_full 0.6057
_diffrn_reflns_point_group_measured_fraction_max 0.5764
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         78.61
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9570
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -76.00   0.50    0.50    --  -45.79-142.00-164.00   74
  2  ω    -89.00 -45.00   0.50    0.50    --  -45.79 128.00  80.00   88
  3  ω   -118.00 -75.00   0.50    0.50    --  -45.79-128.00   6.00   86
  4  ω     48.00  79.00   0.50    0.50    --   45.79-128.00   6.00   62
  5  ω     49.00  74.00   0.50    0.50    --   45.79-142.00-164.00   50
  6  ω     93.00 135.00   0.50    3.00    --  110.00 128.00  80.00   84
  7  ω     88.00 135.00   0.50    3.00    --  110.00 142.00-108.00   94
  8  ω     83.00 125.00   0.50    3.00    --  110.00-142.00-164.00   84
  9  ω     75.00 109.00   0.50    3.00    --  110.00-128.00   6.00   68
 10  ω     -6.00  30.00   0.50    0.50    --  -45.79  19.00-180.00   72
 11  ω    -21.00  29.00   0.50    0.50    --  -45.79  38.00  30.00  100
 12  ω     -2.00  31.00   0.50    0.50    --  -45.79  19.00  90.00   66
 13  ω     -2.00  25.00   0.50    0.50    --  -45.79  19.00-120.00   54
 14  ω     37.00 106.00   0.50    3.00    --  110.00 -95.00   0.00  138
 15  ω     50.00  93.00   0.50    3.00    --  110.00 -61.00 150.00   86
 16  ω     81.00 106.00   0.50    3.00    --  110.00 -95.00  30.00   50
 17  ω     37.00  62.00   0.50    3.00    --  110.00 -95.00-150.00   50
 18  ω     37.00  72.00   0.50    3.00    --  110.00 -95.00  30.00   70
 19  ω     92.00 166.00   0.50    3.00    --  110.00  61.00 -30.00  148
 20  ω    102.00 171.00   0.50    3.00    --  110.00  45.00   0.00  138
 21  ω     43.00  73.00   0.50    3.00    --  110.00 -45.00  60.00   60
 22  ω     43.00  72.00   0.50    3.00    --  110.00 -45.00-180.00   58
 23  ω     41.00  73.00   0.50    3.00    --  110.00 -45.00 150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0570119000
_diffrn_orient_matrix_UB_12      0.0660092000
_diffrn_orient_matrix_UB_13      0.0733570000
_diffrn_orient_matrix_UB_21      0.0529064000
_diffrn_orient_matrix_UB_22      0.0622039000
_diffrn_orient_matrix_UB_23      -0.0826046000
_diffrn_orient_matrix_UB_31      -0.1321685000
_diffrn_orient_matrix_UB_32      -0.0036197000
_diffrn_orient_matrix_UB_33      -0.0808701000
_diffrn_oxdiff_digest_hkl        
;
43da34b702afb3abb3d211511775cfbc8366a0
;
_diffrn_oxdiff_measurement_exp_name LGF-31-fk1.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.194
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                4226
_reflns_number_total             4789
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.119a 64-bit (release 12-08-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.5300
_refine_diff_density_min         -0.7882
_refine_diff_density_rms         0.1260
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_d_res_high            0.7864
_refine_ls_d_res_low             16.9706
_refine_ls_goodness_of_fit_ref   1.0420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.0420
_refine_ls_shift/su_max          -0.0068
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+0.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1579
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50a,H50b)
2.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C43(H43), C32(H32), C33(H33), C34(H34), C42(H42), C6(H6),
 C21(H21), C25(H25), C31(H31), C15(H15), C35(H35), C24(H24), C10(H10), C22(H22),
  C41(H41), C23(H23)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C12(H12a,H12b,H12c), C17(H17a,H17b,H17c), C13(H13a,H13b,
 H13c), C8(H8a,H8b,H8c), C4(H4a,H4b,H4c)
;
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_refinement_flags_posn
W1 W 0.457260(16) 0.28900(2) 0.386593(16) 0.04191(16) Uani 1.000000 .
P1 P 0.2682(2) 0.23682(18) 0.7076(2) 0.0419(6) Uani 1.000000 .
N4 N 0.5814(8) 0.1891(6) 0.3334(8) 0.0406(19) Uani 1.000000 .
C40 C 0.1934(11) 0.3303(7) 0.7360(10) 0.043(2) Uani 1.000000 .
N3 N 0.7539(9) 0.3343(6) 0.3492(9) 0.050(2) Uani 1.000000 .
C9 C 0.6417(14) 0.4073(11) 0.6175(12) 0.064(4) Uani 1.000000 .
H9a H 0.614(13) 0.3590(11) 0.656(8) 0.095(6) Uiso 1.000000 GR
H9b H 0.700(5) 0.438(8) 0.675(6) 0.095(6) Uiso 1.000000 GR
H9c H 0.563(8) 0.439(8) 0.591(2) 0.095(6) Uiso 1.000000 GR
C20 C 0.2948(11) 0.1867(7) 0.8495(10) 0.043(2) Uani 1.000000 .
N5 N 0.6850(9) 0.2009(6) 0.2683(9) 0.048(2) Uani 1.000000 .
C12 C 0.9885(14) 0.3780(12) 0.3287(16) 0.076(5) Uani 1.000000 .
H12a H 0.969(5) 0.410(9) 0.257(9) 0.114(7) Uiso 1.000000 GR
H12b H 1.060(5) 0.403(10) 0.381(6) 0.114(7) Uiso 1.000000 GR
H12c H 1.016(11) 0.3252(14) 0.306(14) 0.114(7) Uiso 1.000000 GR
C44 C 0.2008(14) 0.4718(8) 0.7198(12) 0.063(4) Uani 1.000000 .
H44 H 0.2402(14) 0.5185(8) 0.6930(12) 0.075(4) Uiso 1.000000 R
C1 C 0.4284(10) 0.2619(8) 0.5432(9) 0.044(2) Uani 1.000000 .
C16 C 0.7387(11) 0.1303(8) 0.2405(11) 0.048(3) Uani 1.000000 .
C45 C 0.2551(14) 0.3989(10) 0.6976(12) 0.063(4) Uani 1.000000 .
H45 H 0.3327(14) 0.3953(10) 0.6571(12) 0.076(4) Uiso 1.000000 R
C43 C 0.0919(13) 0.4764(8) 0.7796(11) 0.056(3) Uani 1.000000 .
H43 H 0.0567(13) 0.5270(8) 0.7943(11) 0.068(4) Uiso 1.000000 R
N1 N 0.4041(10) 0.2431(7) 0.6503(9) 0.053(2) Uani 1.000000 .
C32 C 0.0935(13) 0.0530(8) 0.5282(12) 0.059(3) Uani 1.000000 .
H32 H 0.1164(13) -0.0002(8) 0.5138(12) 0.071(4) Uiso 1.000000 R
C17 C 0.8538(13) 0.1250(10) 0.1687(12) 0.063(3) Uani 1.000000 .
H17a H 0.9365(17) 0.134(8) 0.220(3) 0.095(5) Uiso 1.000000 GR
H17b H 0.856(9) 0.072(3) 0.133(11) 0.095(5) Uiso 1.000000 GR
H17c H 0.844(7) 0.165(6) 0.106(8) 0.095(5) Uiso 1.000000 GR
C33 C -0.0232(14) 0.0826(9) 0.4814(11) 0.062(4) Uani 1.000000 .
H33 H -0.0835(14) 0.0493(9) 0.4349(11) 0.075(4) Uiso 1.000000 R
C5 C 0.4029(12) 0.3605(8) 0.1116(11) 0.053(3) Uani 1.000000 .
C2 C 0.2863(12) 0.2362(9) 0.3331(11) 0.054(3) Uani 1.000000 .
C13 C 0.4698(14) 0.0741(9) 0.4140(12) 0.062(4) Uani 1.000000 .
H13a H 0.391(6) 0.061(8) 0.360(2) 0.093(6) Uiso 1.000000 GR
H13b H 0.506(5) 0.026(5) 0.453(11) 0.093(6) Uiso 1.000000 GR
H13c H 0.445(11) 0.111(4) 0.474(9) 0.093(6) Uiso 1.000000 GR
C34 C -0.0591(13) 0.1613(10) 0.4989(12) 0.066(4) Uani 1.000000 .
H34 H -0.1419(13) 0.1811(10) 0.4638(12) 0.079(5) Uiso 1.000000 R
C42 C 0.0304(13) 0.4117(9) 0.8196(11) 0.058(3) Uani 1.000000 .
H42 H -0.0459(13) 0.4170(9) 0.8617(11) 0.070(4) Uiso 1.000000 R
N2 N 0.6588(8) 0.3420(5) 0.4252(8) 0.0397(19) Uani 1.000000 .
C6 C 0.4718(13) 0.3782(8) 0.0146(10) 0.054(3) Uani 1.000000 .
H6 H 0.4371(13) 0.4019(8) -0.0582(10) 0.065(4) Uiso 1.000000 R
C21 C 0.4223(12) 0.1893(8) 0.9113(11) 0.052(3) Uani 1.000000 .
H21 H 0.4928(12) 0.2152(8) 0.8775(11) 0.062(3) Uiso 1.000000 R
C11 C 0.8666(12) 0.3719(8) 0.3925(13) 0.052(3) Uani 1.000000 .
C25 C 0.1946(13) 0.1482(8) 0.8979(11) 0.055(3) Uani 1.000000 .
H25 H 0.1093(13) 0.1442(8) 0.8543(11) 0.066(4) Uiso 1.000000 R
C7 C 0.6019(13) 0.3542(8) 0.0462(10) 0.051(3) Uani 1.000000 .
C31 C 0.1817(13) 0.1022(8) 0.5991(11) 0.053(3) Uani 1.000000 .
H31 H 0.2652(13) 0.0825(8) 0.6329(11) 0.064(4) Uiso 1.000000 R
C15 C 0.6670(12) 0.0726(8) 0.2897(12) 0.054(3) Uani 1.000000 .
H15 H 0.6813(12) 0.0174(8) 0.2853(12) 0.065(4) Uiso 1.000000 R
C8 C 0.7190(15) 0.3595(11) -0.0239(12) 0.070(4) Uani 1.000000 .
H8a H 0.698(6) 0.395(7) -0.092(8) 0.105(6) Uiso 1.000000 GR
H8b H 0.796(4) 0.380(9) 0.027(4) 0.105(6) Uiso 1.000000 GR
H8c H 0.740(10) 0.3070(18) -0.053(12) 0.105(6) Uiso 1.000000 GR
C35 C 0.0263(13) 0.2085(8) 0.5665(12) 0.055(3) Uani 1.000000 .
H35 H 0.0044(13) 0.2621(8) 0.5784(12) 0.066(4) Uiso 1.000000 R
C14 C 0.5699(12) 0.1098(7) 0.3471(11) 0.054(3) Uani 1.000000 .
N7 N 0.6080(9) 0.3239(6) 0.1562(9) 0.047(2) Uani 1.000000 .
C24 C 0.2158(15) 0.1154(10) 1.0081(12) 0.066(4) Uani 1.000000 .
H24 H 0.1448(15) 0.0914(10) 1.0437(12) 0.079(5) Uiso 1.000000 R
C10 C 0.8413(11) 0.4070(8) 0.4957(12) 0.056(3) Uani 1.000000 .
H10 H 0.9010(11) 0.4393(8) 0.5447(12) 0.067(4) Uiso 1.000000 R
C01M C 0.7120(12) 0.3870(8) 0.5168(11) 0.051(3) Uani 1.000000 .
C22 C 0.4454(14) 0.1538(9) 1.0220(12) 0.063(4) Uani 1.000000 .
H22 H 0.5317(14) 0.1553(9) 1.0640(12) 0.075(5) Uiso 1.000000 R
B1 B 0.7273(13) 0.2853(8) 0.2356(13) 0.046(3) Uani 1.000000 .
H1 H 0.8084(13) 0.2835(8) 0.1918(13) 0.056(3) Uiso 1.000000 R
C4 C 0.2569(14) 0.3719(12) 0.1198(13) 0.069(5) Uani 1.000000 .
H4a H 0.210(2) 0.323(3) 0.099(14) 0.104(7) Uiso 1.000000 GR
H4b H 0.242(2) 0.387(9) 0.201(4) 0.104(7) Uiso 1.000000 GR
H4c H 0.223(4) 0.414(7) 0.065(11) 0.104(7) Uiso 1.000000 GR
N6 N 0.4853(9) 0.3269(6) 0.1979(8) 0.045(2) Uani 1.000000 .
O36 O 0.1887(8) 0.2049(6) 0.3083(8) 0.062(3) Uani 1.000000 .
O37 O 0.3085(8) 0.4454(6) 0.4273(8) 0.064(3) Uani 1.000000 .
C3 C 0.3632(11) 0.3875(7) 0.4145(11) 0.046(3) Uani 1.000000 .
Cl2 Cl 0.6217(3) 0.0361(4) 0.7408(3) 0.114(2) Uani 1.000000 .
Cl1 Cl 0.7943(3) 0.1679(6) 0.8097(3) 0.161(4) Uani 1.000000 .
C30 C 0.1466(11) 0.1777(8) 0.6187(9) 0.047(3) Uani 1.000000 .
C41 C 0.0815(12) 0.3374(8) 0.7977(12) 0.056(3) Uani 1.000000 .
H41 H 0.0400(12) 0.2915(8) 0.8249(12) 0.067(4) Uiso 1.000000 R
C23 C 0.3465(16) 0.1178(9) 1.0691(12) 0.070(5) Uani 1.000000 .
H23 H 0.3630(16) 0.0932(9) 1.1446(12) 0.085(5) Uiso 1.000000 R
C50 C 0.6841(17) 0.1267(16) 0.6975(18) 0.098(7) Uani 1.000000 .
H50a H 0.7306(17) 0.1191(16) 0.6254(18) 0.117(8) Uiso 1.000000 R
H50b H 0.6092(17) 0.1636(16) 0.6774(18) 0.117(8) Uiso 1.000000 R


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 N4 2.228(10) . ?
W1 C1 1.881(11) . ?
W1 C2 1.985(13) . ?
W1 N2 2.228(8) . ?
W1 N6 2.274(10) . ?
W1 C3 1.965(12) . ?
P1 C40 1.801(13) . ?
P1 C20 1.812(11) . ?
P1 N1 1.580(11) . ?
P1 C30 1.809(12) . ?
N4 N5 1.355(14) . ?
N4 C14 1.359(16) . ?
C40 C45 1.410(19) . ?
C40 C41 1.392(17) . ?
N3 N2 1.359(14) . ?
N3 C11 1.352(16) . ?
N3 B1 1.531(18) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C9 C01M 1.445(19) . ?
C20 C21 1.402(15) . ?
C20 C25 1.365(17) . ?
N5 C16 1.366(16) . ?
N5 B1 1.550(17) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C12 C11 1.492(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(2) . ?
C44 C43 1.35(2) . ?
C1 N1 1.300(16) . ?
C16 C17 1.487(18) . ?
C16 C15 1.37(2) . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.36(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.339(19) . ?
C32 C31 1.410(18) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.40(2) . ?
C5 C6 1.391(18) . ?
C5 C4 1.499(19) . ?
C5 N6 1.344(15) . ?
C2 O36 1.129(16) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C13 C14 1.46(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.35(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.39(2) . ?
N2 C01M 1.353(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(18) . ?
C11 C10 1.358(19) . ?
C25 H25 0.9500 . ?
C25 C24 1.362(18) . ?
C7 C8 1.493(19) . ?
C7 N7 1.341(16) . ?
C31 H31 0.9500 . ?
C31 C30 1.35(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(19) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C35 H35 0.9500 . ?
C35 C30 1.397(16) . ?
N7 B1 1.571(16) . ?
N7 N6 1.371(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.43(2) . ?
C10 H10 0.9500 . ?
C10 C01M 1.393(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.33(2) . ?
B1 H1 1.0000 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
O37 C3 1.144(16) . ?
Cl2 C50 1.75(3) . ?
Cl1 C50 1.75(2) . ?
C41 H41 0.9500 . ?
C23 H23 0.9500 . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?

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 N4 102.3(5) . . ?
C2 W1 N4 94.0(5) . . ?
C2 W1 C1 87.9(5) . . ?
N2 W1 N4 80.4(3) . . ?
N2 W1 C1 98.1(4) . . ?
N2 W1 C2 172.5(5) . . ?
N6 W1 N4 80.5(3) . . ?
N6 W1 C1 177.2(5) . . ?
N6 W1 C2 91.7(4) . . ?
N6 W1 N2 82.6(3) . . ?
C3 W1 N4 170.4(4) . . ?
C3 W1 C1 86.2(5) . . ?
C3 W1 C2 90.8(5) . . ?
C3 W1 N2 94.1(4) . . ?
C3 W1 N6 91.1(4) . . ?
C20 P1 C40 106.4(5) . . ?
N1 P1 C40 114.3(6) . . ?
N1 P1 C20 109.8(5) . . ?
C30 P1 C40 108.4(5) . . ?
C30 P1 C20 105.2(5) . . ?
C30 P1 N1 112.2(6) . . ?
N5 N4 W1 121.4(7) . . ?
C14 N4 W1 131.7(8) . . ?
C14 N4 N5 106.8(10) . . ?
C45 C40 P1 117.8(10) . . ?
C41 C40 P1 122.8(9) . . ?
C41 C40 C45 119.4(12) . . ?
C11 N3 N2 110.4(10) . . ?
B1 N3 N2 120.5(9) . . ?
B1 N3 C11 129.0(11) . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C01M C9 H9a 109.5 . . ?
C01M C9 H9b 109.5 . . ?
C01M C9 H9c 109.5 . . ?
C21 C20 P1 118.2(9) . . ?
C25 C20 P1 122.0(9) . . ?
C25 C20 C21 119.7(11) . . ?
C16 N5 N4 110.0(10) . . ?
B1 N5 N4 120.9(9) . . ?
B1 N5 C16 129.1(11) . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C11 C12 H12a 109.5 . . ?
C11 C12 H12b 109.5 . . ?
C11 C12 H12c 109.5 . . ?
C45 C44 H44 120.0(8) . . ?
C43 C44 H44 120.0(8) . . ?
C43 C44 C45 120.0(12) . . ?
N1 C1 W1 178.0(9) . . ?
C17 C16 N5 122.0(13) . . ?
C15 C16 N5 107.2(11) . . ?
C15 C16 C17 130.8(12) . . ?
C44 C45 C40 119.0(12) . . ?
H45 C45 C40 120.5(8) . . ?
H45 C45 C44 120.5(8) . . ?
H43 C43 C44 118.6(8) . . ?
C42 C43 C44 122.8(12) . . ?
C42 C43 H43 118.6(7) . . ?
C1 N1 P1 130.8(8) . . ?
C33 C32 H32 120.6(9) . . ?
C31 C32 H32 120.6(8) . . ?
C31 C32 C33 118.8(13) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H33 C33 C32 119.0(9) . . ?
C34 C33 C32 122.1(12) . . ?
C34 C33 H33 119.0(7) . . ?
C4 C5 C6 126.6(11) . . ?
N6 C5 C6 110.0(11) . . ?
N6 C5 C4 123.4(12) . . ?
O36 C2 W1 176.6(11) . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C14 C13 H13a 109.5 . . ?
C14 C13 H13b 109.5 . . ?
C14 C13 H13c 109.5 . . ?
H34 C34 C33 120.5(7) . . ?
C35 C34 C33 118.9(11) . . ?
C35 C34 H34 120.5(8) . . ?
H42 C42 C43 120.7(7) . . ?
C41 C42 C43 118.7(12) . . ?
C41 C42 H42 120.7(8) . . ?
N3 N2 W1 121.9(7) . . ?
C01M N2 W1 131.4(8) . . ?
C01M N2 N3 106.7(9) . . ?
H6 C6 C5 127.2(7) . . ?
C7 C6 C5 105.7(10) . . ?
C7 C6 H6 127.2(7) . . ?
H21 C21 C20 120.1(7) . . ?
C22 C21 C20 119.8(12) . . ?
C22 C21 H21 120.1(8) . . ?
C12 C11 N3 124.3(13) . . ?
C10 C11 N3 107.0(11) . . ?
C10 C11 C12 128.5(13) . . ?
H25 C25 C20 119.7(7) . . ?
C24 C25 C20 120.5(12) . . ?
C24 C25 H25 119.7(9) . . ?
C8 C7 C6 128.7(12) . . ?
N7 C7 C6 107.7(11) . . ?
N7 C7 C8 123.5(12) . . ?
H31 C31 C32 120.2(8) . . ?
C30 C31 C32 119.5(12) . . ?
C30 C31 H31 120.2(7) . . ?
H15 C15 C16 126.5(7) . . ?
C14 C15 C16 107.0(12) . . ?
C14 C15 H15 126.5(8) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H35 C35 C34 120.2(8) . . ?
C30 C35 C34 119.5(13) . . ?
C30 C35 H35 120.2(8) . . ?
C13 C14 N4 122.9(12) . . ?
C15 C14 N4 109.1(12) . . ?
C15 C14 C13 128.0(13) . . ?
B1 N7 C7 130.6(10) . . ?
N6 N7 C7 110.3(9) . . ?
N6 N7 B1 119.1(9) . . ?
H24 C24 C25 120.6(9) . . ?
C23 C24 C25 118.9(14) . . ?
C23 C24 H24 120.6(8) . . ?
H10 C10 C11 126.2(7) . . ?
C01M C10 C11 107.6(11) . . ?
C01M C10 H10 126.2(8) . . ?
N2 C01M C9 123.3(11) . . ?
C10 C01M C9 128.4(12) . . ?
C10 C01M N2 108.2(11) . . ?
H22 C22 C21 120.1(8) . . ?
C23 C22 C21 119.8(12) . . ?
C23 C22 H22 120.1(8) . . ?
N5 B1 N3 109.3(11) . . ?
N7 B1 N3 108.2(9) . . ?
N7 B1 N5 107.9(10) . . ?
H1 B1 N3 110.4(6) . . ?
H1 B1 N5 110.4(6) . . ?
H1 B1 N7 110.4(6) . . ?
H4a C4 C5 109.5 . . ?
H4b C4 C5 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C5 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 N6 W1 132.4(9) . . ?
N7 N6 W1 121.1(7) . . ?
N7 N6 C5 106.3(10) . . ?
O37 C3 W1 178.0(11) . . ?
C31 C30 P1 116.2(9) . . ?
C35 C30 P1 122.6(11) . . ?
C35 C30 C31 121.1(12) . . ?
C42 C41 C40 120.1(12) . . ?
H41 C41 C40 120.0(7) . . ?
H41 C41 C42 120.0(8) . . ?
C22 C23 C24 121.1(12) . . ?
H23 C23 C24 119.5(8) . . ?
H23 C23 C22 119.5(8) . . ?
Cl1 C50 Cl2 111.7(12) . . ?
H50a C50 Cl2 109.3(7) . . ?
H50a C50 Cl1 109.3(6) . . ?
H50b C50 Cl2 109.3(6) . . ?
H50b C50 Cl1 109.3(8) . . ?
H50b C50 H50a 107.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N4 N5 C16 -175.7(8) . . . . ?
W1 N4 N5 B1 4.2(9) . . . . ?
W1 N4 C14 C13 -5.5(11) . . . . ?
W1 N4 C14 C15 175.2(10) . . . . ?
W1 N2 N3 C11 179.8(9) . . . . ?
W1 N2 N3 B1 -2.7(9) . . . . ?
W1 N2 C01M C9 3.1(12) . . . . ?
W1 N2 C01M C10 -178.0(12) . . . . ?
W1 N6 C5 C6 174.9(12) . . . . ?
W1 N6 C5 C4 -8.1(14) . . . . ?
W1 N6 N7 C7 -175.7(9) . . . . ?
W1 N6 N7 B1 6.5(9) . . . . ?
P1 C40 C45 C44 -179.1(10) . . . . ?
P1 C40 C41 C42 178.3(10) . . . . ?
P1 C20 C21 C22 177.8(11) . . . . ?
P1 C20 C25 C24 -175.8(12) . . . . ?
P1 C30 C31 C32 -178.5(9) . . . . ?
P1 C30 C35 C34 178.6(11) . . . . ?
N4 N5 C16 C17 179.7(9) . . . . ?
N4 N5 C16 C15 -0.2(10) . . . . ?
N4 N5 B1 N3 54.9(10) . . . . ?
N4 N5 B1 N7 -62.6(10) . . . . ?
N4 C14 C15 C16 0.1(10) . . . . ?
C40 P1 C20 C21 -98.9(8) . . . . ?
C40 P1 C20 C25 80.0(9) . . . . ?
C40 P1 N1 C1 -73.5(9) . . . . ?
C40 P1 C30 C31 -173.5(8) . . . . ?
C40 P1 C30 C35 10.3(8) . . . . ?
C40 C45 C44 C43 1.3(15) . . . . ?
C40 C41 C42 C43 0.0(15) . . . . ?
N3 N2 C01M C9 -178.8(11) . . . . ?
N3 N2 C01M C10 0.1(10) . . . . ?
N3 C11 C10 C01M 2.5(12) . . . . ?
N3 B1 N5 C16 -125.2(10) . . . . ?
N3 B1 N7 C7 119.4(11) . . . . ?
N3 B1 N7 N6 -63.3(11) . . . . ?
C9 C01M C10 C11 177.2(17) . . . . ?
C20 P1 C40 C45 126.0(8) . . . . ?
C20 P1 C40 C41 -51.5(8) . . . . ?
C20 P1 N1 C1 167.0(10) . . . . ?
C20 P1 C30 C31 -59.9(8) . . . . ?
C20 P1 C30 C35 123.8(9) . . . . ?
C20 C21 C22 C23 -0.2(16) . . . . ?
C20 C25 C24 C23 -3.8(17) . . . . ?
N5 N4 C14 C13 179.1(8) . . . . ?
N5 N4 C14 C15 -0.2(9) . . . . ?
N5 C16 C15 C14 0.1(10) . . . . ?
N5 B1 N3 N2 -55.5(11) . . . . ?
N5 B1 N3 C11 121.5(11) . . . . ?
N5 B1 N7 C7 -122.4(11) . . . . ?
N5 B1 N7 N6 54.9(11) . . . . ?
C12 C11 N3 N2 -177.2(15) . . . . ?
C12 C11 N3 B1 5(2) . . . . ?
C12 C11 C10 C01M 176.9(18) . . . . ?
C44 C45 C40 C41 -1.5(16) . . . . ?
C44 C43 C42 C41 -0.3(16) . . . . ?
C1 N1 P1 C30 50.4(15) . . . . ?
C16 N5 N4 C14 0.2(10) . . . . ?
C16 N5 B1 N7 117.4(13) . . . . ?
C16 C15 C14 C13 -179.2(9) . . . . ?
C45 C40 P1 N1 4.7(11) . . . . ?
C45 C40 P1 C30 -121.3(10) . . . . ?
C45 C40 C41 C42 0.8(13) . . . . ?
C45 C44 C43 C42 -0.4(17) . . . . ?
N1 P1 C40 C41 -172.8(9) . . . . ?
N1 P1 C20 C21 25.3(8) . . . . ?
N1 P1 C20 C25 -155.8(10) . . . . ?
N1 P1 C30 C31 59.4(8) . . . . ?
N1 P1 C30 C35 -116.9(9) . . . . ?
C32 C33 C34 C35 -0.9(16) . . . . ?
C32 C31 C30 C35 -2.1(15) . . . . ?
C17 C16 N5 B1 -0.3(14) . . . . ?
C17 C16 C15 C14 -179.7(14) . . . . ?
C33 C32 C31 C30 0.3(16) . . . . ?
C33 C34 C35 C30 -1.0(16) . . . . ?
C5 C6 C7 C8 -179.6(11) . . . . ?
C5 C6 C7 N7 0.1(12) . . . . ?
C5 N6 N7 C7 -0.5(11) . . . . ?
C5 N6 N7 B1 -178.3(9) . . . . ?
C34 C33 C32 C31 1.2(16) . . . . ?
C34 C35 C30 C31 2.5(16) . . . . ?
N2 N3 C11 C10 -2.5(11) . . . . ?
N2 N3 B1 N7 61.8(10) . . . . ?
N2 C01M C10 C11 -1.6(12) . . . . ?
C6 C5 N6 N7 0.6(12) . . . . ?
C6 C7 N7 B1 177.8(10) . . . . ?
C6 C7 N7 N6 0.3(12) . . . . ?
C21 C20 P1 C30 146.3(10) . . . . ?
C21 C20 C25 C24 3.0(16) . . . . ?
C21 C22 C23 C24 -0.5(18) . . . . ?
C11 N3 N2 C01M 1.5(12) . . . . ?
C11 N3 B1 N7 -121.2(14) . . . . ?
C25 C20 P1 C30 -34.9(12) . . . . ?
C25 C20 C21 C22 -1.0(15) . . . . ?
C25 C24 C23 C22 2.5(19) . . . . ?
C7 C6 C5 C4 -177.2(12) . . . . ?
C7 C6 C5 N6 -0.4(12) . . . . ?
C15 C16 N5 B1 179.9(10) . . . . ?
C8 C7 N7 B1 -2.6(18) . . . . ?
C8 C7 N7 N6 179.9(13) . . . . ?
C14 N4 N5 B1 -179.8(9) . . . . ?
N7 N6 C5 C4 177.5(12) . . . . ?
C10 C11 N3 B1 -179.8(10) . . . . ?
C01M N2 N3 B1 179.1(9) . . . . ?
C30 P1 C40 C41 61.2(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.809

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Photo-sensitive
