# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lb047_faces
_database_code_depnum_ccdc_archive 'CCDC 2180154'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_publcif_datablock.id            {fc272f2a-115b-49b9-8b31-9de7d3a3be25}
# publcif _publ_body_element loop end
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H37 B N6 O2 P S W, F6 P, C7 H8'
_chemical_formula_sum            'C43 H45 B F6 N6 O2 P2 S W'
_chemical_formula_weight         1080.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H47BCl2F6N6O2P2SW
_chemical_oxdiff_usercomment     'DCM,Tol layering and evap'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.2847(5)
_cell_length_b                   13.3933(3)
_cell_length_c                   28.4487(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.090(2)
_cell_angle_gamma                90
_cell_volume                     9627.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2470
_cell_measurement_theta_min      5.0600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 -16 0.0509
-7 0 17 0.0338
-14 1 -9 0.0535
16 -1 4 0.0439
16 0 -6 0.0460
-16 0 7 0.0295
-5 8 0 0.1729
-2 -9 2 0.0925
2 0 18 0.0224
1 0 -18 0.0396

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.068
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
8.3208 -0.3405 -16.2382 0.1512 0.6401 0.7533
-7.2176 0.2947 16.8677 -0.1643 -0.6944 -0.7006
-14.0960 0.5856 -8.7694 0.1760 0.7299 -0.6605
15.8403 -0.6566 3.8940 -0.1268 -0.5221 0.8434
15.5485 -0.2359 -6.4690 -0.0470 0.0140 0.9988
-15.5454 0.0418 6.5036 0.0681 -0.0215 -0.9974
-4.8385 8.2890 0.4959 -0.8796 0.3114 -0.3595
-2.2004 -8.5339 2.4976 0.9392 -0.3312 -0.0905
2.3550 -0.0944 18.1827 -0.2293 -0.9578 -0.1734
1.1538 -0.0595 -18.4725 0.2160 0.8995 0.3798

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16010
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.648
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  90.00   1.00    6.61    --   36.18-125.00-150.00   53
  2  ω     25.00  99.00   1.00    6.61    --   36.18  57.00 120.00   74
  3  ω    -29.00  52.00   1.00    6.61    --   36.18 -38.00-180.00   81
  4  ω    -32.00  23.00   1.00    6.61    --   36.18 -38.00 150.00   55
  5  ω    116.00 159.00   1.00   26.41    --  109.99  77.00 120.00   43
  6  ω    104.00 172.00   1.00   26.41    --  109.99  77.00-150.00   68
  7  ω     40.00 108.00   1.00   26.41    --  109.99-111.00 -60.00   68
  8  ω     67.00 107.00   1.00   26.41    --  109.99-111.00 150.00   40
  9  ω     41.00 127.00   1.00   26.41    --  109.99 -30.00-180.00   86
 10  ω    105.00 178.00   1.00   26.41    --  109.99 111.00-180.00   73
 11  ω    104.00 143.00   1.00   26.41    --  109.99 111.00 150.00   39
 12  ω     42.00 126.00   1.00   26.41    --  109.99 -45.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096726000
_diffrn_orient_matrix_UB_12      -0.1110543000
_diffrn_orient_matrix_UB_13      -0.0119371000
_diffrn_orient_matrix_UB_21      -0.0194587000
_diffrn_orient_matrix_UB_22      0.0291980000
_diffrn_orient_matrix_UB_23      -0.0500035000
_diffrn_orient_matrix_UB_31      0.0570397000
_diffrn_orient_matrix_UB_32      -0.0090644000
_diffrn_orient_matrix_UB_33      -0.0169696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7942
_reflns_number_total             8711
_reflns_odcompleteness_completeness 98.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.760
_refine_diff_density_min         -2.727
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1217P)²+66.2284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          
;The asymmetric cell contained one molecule of [Tp*(CO)₂W(μ-CS)(PPh₃)]PF₆
and one resolvable molecule of toluene. A second molecule of toluene lies
between unitcells, however, was not able to be sufficiently modelled and hence
SQUEEZE was employed. Several crystals of this molecule have been attempted
but appear to degrade over time, possibly from desolvation.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C3)
3. Others
 Fixed Sof: F2(0.33333) F4(0.33333) F6(0.33333) F8(0.33333) F1(0.666)
 F3(0.666) F5(0.666) F7(0.666)
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.47239(2) 0.14913(2) 0.64568(2) 0.02175(13) Uani 1 1 d . . . . .
S1 S 0.38522(7) 0.11072(14) 0.60068(5) 0.0371(4) Uani 1 1 d . . . . .
P1 P 0.34505(6) 0.17493(11) 0.69715(6) 0.0281(3) Uani 1 1 d . . . . .
O1 O 0.4695(2) 0.3582(3) 0.6963(2) 0.0451(13) Uani 1 1 d . . . . .
O2 O 0.4674(2) 0.0142(4) 0.73709(17) 0.0444(12) Uani 1 1 d . . . . .
N1 N 0.5566(2) 0.1661(4) 0.66665(18) 0.0250(10) Uani 1 1 d . . . . .
N2 N 0.5927(2) 0.1498(3) 0.63215(19) 0.0255(11) Uani 1 1 d . . . . .
N3 N 0.4953(2) 0.2362(4) 0.58388(17) 0.0289(10) Uani 1 1 d . . . . .
N4 N 0.5407(2) 0.2106(4) 0.56119(16) 0.0273(10) Uani 1 1 d . . . . .
N5 N 0.5015(2) 0.0177(4) 0.60686(16) 0.0261(10) Uani 1 1 d . . . . .
N6 N 0.5446(2) 0.0283(4) 0.57926(16) 0.0271(10) Uani 1 1 d . . . . .
C1 C 0.3965(2) 0.1521(4) 0.6567(2) 0.0250(12) Uani 1 1 d . . . . .
C2 C 0.4694(2) 0.2809(4) 0.67956(17) 0.0220(8) Uani 1 1 d . . . . .
C3 C 0.4654(2) 0.0580(4) 0.70694(18) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.5596(3) 0.2083(7) 0.7526(2) 0.0489(19) Uani 1 1 d . . . . .
H4A H 0.530162 0.252759 0.747718 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.585435 0.238576 0.773632 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.547590 0.146853 0.765920 0.073 Uiso 1 1 calc GR . . . .
C5 C 0.5840(3) 0.1874(4) 0.7066(2) 0.0292(12) Uani 1 1 d . . . . .
C6 C 0.6372(3) 0.1849(5) 0.6983(2) 0.0316(13) Uani 1 1 d . . . . .
H6 H 0.664717 0.196825 0.720177 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6419(3) 0.1614(5) 0.6518(3) 0.0311(13) Uani 1 1 d . . . . .
C8 C 0.6911(3) 0.1484(7) 0.6248(3) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.721397 0.149973 0.646127 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.693633 0.201344 0.602290 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.689796 0.085353 0.608725 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.4259(4) 0.3681(6) 0.5770(3) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.419615 0.427356 0.558681 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.430137 0.385690 0.609663 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.396321 0.323572 0.572800 0.078 Uiso 1 1 calc GR . . . .
C10 C 0.4749(3) 0.3178(5) 0.5614(2) 0.0344(14) Uani 1 1 d . . . . .
C11 C 0.5076(4) 0.3421(5) 0.5254(3) 0.0412(18) Uani 1 1 d . . . . .
H11 H 0.502936 0.395279 0.504684 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5477(3) 0.2751(6) 0.5256(2) 0.0393(16) Uani 1 1 d . . . . .
C13 C 0.5937(3) 0.2671(8) 0.4942(3) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.591726 0.319229 0.471101 0.088 Uiso 1 1 calc GR . . . .
H13B H 0.592965 0.203335 0.478788 0.088 Uiso 1 1 calc GR . . . .
H13C H 0.626088 0.273488 0.512730 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.4406(4) -0.1226(6) 0.6283(3) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.445501 -0.108473 0.661255 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.440421 -0.193559 0.623518 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.407525 -0.095020 0.616911 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.4849(3) -0.0770(5) 0.6021(2) 0.0379(15) Uani 1 1 d . . . . .
C16 C 0.5153(4) -0.1251(5) 0.5697(3) 0.0456(18) Uani 1 1 d . . . . .
H16 H 0.511067 -0.190134 0.558662 0.055 Uiso 1 1 calc R . . . .
C17 C 0.5531(3) -0.0575(5) 0.5569(2) 0.0410(16) Uani 1 1 d . . . . .
C18 C 0.5971(4) -0.0711(7) 0.5235(3) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.598995 -0.139946 0.514432 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.629969 -0.051376 0.538696 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.590384 -0.030533 0.496131 0.094 Uiso 1 1 calc GR . . . .
C20 C 0.3249(2) 0.0632(4) 0.7262(2) 0.0301(13) Uani 1 1 d . . . . .
C21 C 0.3273(3) -0.0290(5) 0.7037(2) 0.0334(13) Uani 1 1 d . . . . .
H21 H 0.343267 -0.034608 0.674862 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3057(3) -0.1117(5) 0.7243(3) 0.0400(15) Uani 1 1 d . . . . .
H22 H 0.307654 -0.173557 0.709609 0.048 Uiso 1 1 calc R . . . .
C23 C 0.2815(3) -0.1038(5) 0.7664(3) 0.0414(16) Uani 1 1 d . . . . .
H23 H 0.266299 -0.159903 0.779652 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2794(3) -0.0124(5) 0.7895(3) 0.0387(15) Uani 1 1 d . . . . .
H24 H 0.263406 -0.007676 0.818359 0.046 Uiso 1 1 calc R . . . .
C25 C 0.3013(3) 0.0719(5) 0.7693(3) 0.0350(14) Uani 1 1 d . . . . .
H25 H 0.300113 0.133327 0.784460 0.042 Uiso 1 1 calc R . . . .
C30 C 0.3671(3) 0.2620(4) 0.7410(2) 0.0322(14) Uani 1 1 d . . . . .
C31 C 0.4029(3) 0.2311(5) 0.7762(2) 0.0379(15) Uani 1 1 d . . . . .
H31 H 0.412307 0.164077 0.778467 0.045 Uiso 1 1 calc R . . . .
C32 C 0.4247(4) 0.2996(6) 0.8081(3) 0.0509(19) Uani 1 1 d . . . . .
H32 H 0.448705 0.278626 0.831611 0.061 Uiso 1 1 calc R . . . .
C33 C 0.4106(4) 0.3988(7) 0.8045(3) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.425514 0.444844 0.825595 0.070 Uiso 1 1 calc R . . . .
C34 C 0.3748(4) 0.4304(5) 0.7701(3) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.365507 0.497508 0.768281 0.068 Uiso 1 1 calc R . . . .
C35 C 0.3524(3) 0.3635(5) 0.7383(3) 0.0427(18) Uani 1 1 d . . . . .
H35 H 0.327935 0.385159 0.715367 0.051 Uiso 1 1 calc R . . . .
C40 C 0.2892(3) 0.2207(5) 0.6627(2) 0.0371(15) Uani 1 1 d . . . . .
C41 C 0.2415(3) 0.1697(5) 0.6627(3) 0.0401(16) Uani 1 1 d . . . . .
H41 H 0.238064 0.112919 0.681179 0.048 Uiso 1 1 calc R . . . .
C42 C 0.1988(3) 0.2039(7) 0.6349(3) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.166662 0.170173 0.634819 0.066 Uiso 1 1 calc R . . . .
C43 C 0.2041(4) 0.2872(8) 0.6076(4) 0.063(2) Uani 1 1 d . . . . .
H43 H 0.175763 0.309623 0.588725 0.076 Uiso 1 1 calc R . . . .
C44 C 0.2517(4) 0.3378(7) 0.6080(4) 0.064(3) Uani 1 1 d . . . . .
H44 H 0.254659 0.395614 0.590237 0.077 Uiso 1 1 calc R . . . .
C45 C 0.2940(4) 0.3046(6) 0.6340(3) 0.0496(19) Uani 1 1 d . . . . .
H45 H 0.326306 0.337632 0.632821 0.060 Uiso 1 1 calc R . . . .
B1 B 0.5759(3) 0.1255(5) 0.5809(2) 0.0258(13) Uani 1 1 d . . . . .
H1 H 0.612838 0.117765 0.558696 0.031 Uiso 1 1 calc R . . . .
P2 P 0.33572(8) 0.62866(13) 0.62878(6) 0.0366(4) Uani 1 1 d . . . . .
F9 F 0.2727(2) 0.6308(5) 0.6272(2) 0.0715(17) Uani 1 1 d . . . . .
F10 F 0.3988(2) 0.6286(5) 0.6304(2) 0.0719(16) Uani 1 1 d . . . . .
F2 F 0.3392(13) 0.702(3) 0.6677(10) 0.120(11) Uani 0.3333 1 d . . P A 1
F4 F 0.3363(8) 0.7179(19) 0.5950(10) 0.076(7) Uani 0.3333 1 d . . P A 1
F6 F 0.3422(14) 0.549(3) 0.5864(13) 0.143(16) Uani 0.3333 1 d . . P A 1
F8 F 0.3421(10) 0.542(3) 0.6654(14) 0.141(18) Uani 0.3333 1 d . . P A 1
F1 F 0.3330(4) 0.6454(9) 0.6849(3) 0.063(3) Uani 0.666 1 d . . P A 2
F3 F 0.3368(5) 0.7470(8) 0.6251(6) 0.091(4) Uani 0.666 1 d . . P A 2
F5 F 0.3333(6) 0.6176(15) 0.5752(3) 0.114(5) Uani 0.666 1 d . . P A 2
F7 F 0.3312(6) 0.5157(6) 0.6376(5) 0.086(4) Uani 0.666 1 d . . P A 2
C50 C 0.6715(6) 0.4885(13) 0.5350(5) 0.111(5) Uani 1 1 d . . . . .
H50A H 0.657059 0.458452 0.506775 0.166 Uiso 1 1 calc GR . . . .
H50B H 0.699994 0.448000 0.547640 0.166 Uiso 1 1 calc GR . . . .
H50C H 0.684657 0.553922 0.528056 0.166 Uiso 1 1 calc GR . . . .
C51 C 0.6295(5) 0.4966(8) 0.5702(4) 0.073(3) Uani 1 1 d . . . . .
C52 C 0.5886(4) 0.5672(8) 0.5649(3) 0.065(3) Uani 1 1 d . . . . .
H52 H 0.587929 0.610220 0.539219 0.079 Uiso 1 1 calc R . . . .
C53 C 0.5491(5) 0.5738(8) 0.5976(4) 0.068(3) Uani 1 1 d . . . . .
H53 H 0.522166 0.620534 0.593502 0.082 Uiso 1 1 calc R . . . .
C54 C 0.5498(5) 0.5116(8) 0.6358(4) 0.077(3) Uani 1 1 d . . . . .
H54 H 0.522943 0.516132 0.657193 0.092 Uiso 1 1 calc R . . . .
C55 C 0.5896(5) 0.4426(7) 0.6432(5) 0.082(4) Uani 1 1 d . . . . .
H55 H 0.589839 0.401398 0.669494 0.099 Uiso 1 1 calc R . . . .
C56 C 0.6305(6) 0.4346(7) 0.6100(5) 0.083(4) Uani 1 1 d . . . . .
H56 H 0.657625 0.388507 0.614835 0.100 Uiso 1 1 calc R . . . .


_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 S1 2.5602(16) . ?
W1 N1 2.202(5) . ?
W1 N3 2.204(5) . ?
W1 N5 2.218(5) . ?
W1 C1 1.957(6) . ?
W1 C2 2.014(5) . ?
W1 C3 2.141(5) . ?
S1 C1 1.702(6) . ?
P1 C1 1.793(6) . ?
P1 C20 1.793(6) . ?
P1 C30 1.782(7) . ?
P1 C40 1.799(8) . ?
O1 C2 1.139(7) . ?
O2 C3 1.038(7) . ?
N1 N2 1.382(7) . ?
N1 C5 1.340(8) . ?
N2 C7 1.355(9) . ?
N2 B1 1.539(8) . ?
N3 N4 1.382(7) . ?
N3 C10 1.357(8) . ?
N4 C12 1.349(8) . ?
N4 B1 1.539(9) . ?
N5 N6 1.373(6) . ?
N5 C15 1.341(8) . ?
N6 C17 1.334(8) . ?
N6 B1 1.525(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.492(9) . ?
C5 C6 1.374(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(10) . ?
C7 C8 1.494(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.493(11) . ?
C10 C11 1.378(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(12) . ?
C12 C13 1.495(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.498(10) . ?
C15 C16 1.383(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(11) . ?
C17 C18 1.500(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.395(9) . ?
C20 C25 1.386(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(9) . ?
C25 H25 0.9300 . ?
C30 C31 1.388(11) . ?
C30 C35 1.411(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(12) . ?
C35 H35 0.9300 . ?
C40 C41 1.385(11) . ?
C40 C45 1.395(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.354(13) . ?
C45 H45 0.9300 . ?
B1 H1 1.1500 . ?
P2 F9 1.594(6) . ?
P2 F10 1.593(6) . ?
P2 F2 1.48(2) . ?
P2 F4 1.534(16) . ?
P2 F6 1.63(2) . ?
P2 F8 1.57(2) . ?
P2 F1 1.617(9) . ?
P2 F3 1.589(10) . ?
P2 F5 1.530(9) . ?
P2 F7 1.538(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.489(18) . ?
C51 C52 1.406(16) . ?
C51 C56 1.404(16) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.368(14) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(17) . ?
C55 H55 0.9300 . ?
C55 C56 1.428(19) . ?
C56 H56 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 S1 164.26(14) . . ?
N1 W1 N3 83.2(2) . . ?
N1 W1 N5 83.21(19) . . ?
N3 W1 S1 87.34(15) . . ?
N3 W1 N5 85.49(17) . . ?
N5 W1 S1 83.51(14) . . ?
C1 W1 S1 41.64(18) . . ?
C1 W1 N1 154.0(2) . . ?
C1 W1 N3 113.9(2) . . ?
C1 W1 N5 116.2(2) . . ?
C1 W1 C2 81.5(2) . . ?
C1 W1 C3 76.8(2) . . ?
C2 W1 S1 111.67(17) . . ?
C2 W1 N1 80.3(2) . . ?
C2 W1 N3 86.2(2) . . ?
C2 W1 N5 162.3(2) . . ?
C2 W1 C3 96.0(2) . . ?
C3 W1 S1 101.40(16) . . ?
C3 W1 N1 86.9(2) . . ?
C3 W1 N3 169.4(2) . . ?
C3 W1 N5 89.49(19) . . ?
C1 S1 W1 49.8(2) . . ?
C1 P1 C40 106.4(3) . . ?
C20 P1 C1 112.3(3) . . ?
C20 P1 C40 107.8(3) . . ?
C30 P1 C1 110.1(3) . . ?
C30 P1 C20 108.1(3) . . ?
C30 P1 C40 112.2(3) . . ?
N2 N1 W1 116.6(4) . . ?
C5 N1 W1 135.8(4) . . ?
C5 N1 N2 107.5(5) . . ?
N1 N2 B1 122.7(5) . . ?
C7 N2 N1 108.1(5) . . ?
C7 N2 B1 129.2(5) . . ?
N4 N3 W1 119.2(4) . . ?
C10 N3 W1 134.1(4) . . ?
C10 N3 N4 106.7(5) . . ?
N3 N4 B1 119.6(4) . . ?
C12 N4 N3 109.1(6) . . ?
C12 N4 B1 131.1(6) . . ?
N6 N5 W1 119.2(3) . . ?
C15 N5 W1 133.8(4) . . ?
C15 N5 N6 107.0(5) . . ?
N5 N6 B1 119.6(4) . . ?
C17 N6 N5 109.2(5) . . ?
C17 N6 B1 131.1(5) . . ?
S1 C1 W1 88.5(3) . . ?
S1 C1 P1 123.8(4) . . ?
P1 C1 W1 147.6(4) . . ?
O1 C2 W1 175.4(5) . . ?
O2 C3 W1 172.6(6) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 124.5(6) . . ?
N1 C5 C6 109.2(5) . . ?
C6 C5 C4 126.3(6) . . ?
C5 C6 H6 126.5 . . ?
C7 C6 C5 107.0(6) . . ?
C7 C6 H6 126.5 . . ?
N2 C7 C6 108.2(6) . . ?
N2 C7 C8 123.0(7) . . ?
C6 C7 C8 128.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 121.8(6) . . ?
N3 C10 C11 108.2(6) . . ?
C11 C10 C9 129.9(7) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 C10 108.1(6) . . ?
C12 C11 H11 125.9 . . ?
N4 C12 C11 107.9(6) . . ?
N4 C12 C13 121.9(7) . . ?
C11 C12 C13 130.2(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 124.9(6) . . ?
N5 C15 C16 109.2(6) . . ?
C16 C15 C14 125.9(6) . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.1(6) . . ?
C17 C16 H16 126.9 . . ?
N6 C17 C16 108.4(6) . . ?
N6 C17 C18 122.8(7) . . ?
C16 C17 C18 128.8(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 P1 120.6(5) . . ?
C25 C20 P1 118.5(5) . . ?
C25 C20 C21 120.5(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 119.2(6) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C31 C30 P1 119.3(5) . . ?
C31 C30 C35 119.3(7) . . ?
C35 C30 P1 121.2(6) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(9) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(8) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.4(8) . . ?
C34 C35 H35 120.3 . . ?
C41 C40 P1 119.8(5) . . ?
C41 C40 C45 119.6(8) . . ?
C45 C40 P1 120.6(6) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(7) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(9) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(9) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(8) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.9(9) . . ?
C44 C45 H45 120.1 . . ?
N2 B1 H1 109.8 . . ?
N4 B1 N2 108.9(5) . . ?
N4 B1 H1 109.8 . . ?
N6 B1 N2 109.5(5) . . ?
N6 B1 N4 109.1(5) . . ?
N6 B1 H1 109.8 . . ?
F9 P2 F6 96.8(13) . . ?
F9 P2 F1 86.9(4) . . ?
F10 P2 F9 179.0(4) . . ?
F10 P2 F6 83.9(13) . . ?
F10 P2 F1 92.9(4) . . ?
F2 P2 F9 92.3(13) . . ?
F2 P2 F10 87.0(13) . . ?
F2 P2 F4 87.2(19) . . ?
F2 P2 F6 170.8(18) . . ?
F2 P2 F8 90(2) . . ?
F4 P2 F9 90.1(8) . . ?
F4 P2 F10 89.1(8) . . ?
F4 P2 F6 93(2) . . ?
F4 P2 F8 172.9(13) . . ?
F8 P2 F9 96.4(10) . . ?
F8 P2 F10 84.4(10) . . ?
F8 P2 F6 90(2) . . ?
F3 P2 F9 90.0(6) . . ?
F3 P2 F10 89.0(5) . . ?
F3 P2 F1 85.9(7) . . ?
F5 P2 F9 88.3(6) . . ?
F5 P2 F10 91.8(6) . . ?
F5 P2 F1 174.7(8) . . ?
F5 P2 F3 91.8(9) . . ?
F5 P2 F7 93.8(9) . . ?
F7 P2 F9 86.7(6) . . ?
F7 P2 F10 94.3(6) . . ?
F7 P2 F1 88.2(6) . . ?
F7 P2 F3 173.4(8) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 121.1(12) . . ?
C52 C51 C56 118.3(12) . . ?
C56 C51 C50 120.5(13) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(10) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(11) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.1(13) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(11) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 119.8(11) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?

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 S1 C1 P1 -178.5(5) . . . . ?
W1 N1 N2 C7 -178.6(4) . . . . ?
W1 N1 N2 B1 2.6(7) . . . . ?
W1 N1 C5 C4 -0.7(10) . . . . ?
W1 N1 C5 C6 178.3(4) . . . . ?
W1 N3 N4 C12 -178.3(4) . . . . ?
W1 N3 N4 B1 -3.1(7) . . . . ?
W1 N3 C10 C9 -1.1(11) . . . . ?
W1 N3 C10 C11 177.4(5) . . . . ?
W1 N5 N6 C17 -175.9(5) . . . . ?
W1 N5 N6 B1 8.1(7) . . . . ?
W1 N5 C15 C14 -6.3(12) . . . . ?
W1 N5 C15 C16 174.1(5) . . . . ?
P1 C20 C21 C22 -172.2(5) . . . . ?
P1 C20 C25 C24 171.9(6) . . . . ?
P1 C30 C31 C32 173.7(5) . . . . ?
P1 C30 C35 C34 -173.2(6) . . . . ?
P1 C40 C41 C42 -178.2(6) . . . . ?
P1 C40 C45 C44 179.6(7) . . . . ?
N1 N2 C7 C6 0.0(7) . . . . ?
N1 N2 C7 C8 179.4(6) . . . . ?
N1 N2 B1 N4 58.0(7) . . . . ?
N1 N2 B1 N6 -61.3(7) . . . . ?
N1 C5 C6 C7 0.1(7) . . . . ?
N2 N1 C5 C4 -179.0(6) . . . . ?
N2 N1 C5 C6 -0.1(7) . . . . ?
N3 N4 C12 C11 0.5(7) . . . . ?
N3 N4 C12 C13 179.9(7) . . . . ?
N3 N4 B1 N2 -56.8(7) . . . . ?
N3 N4 B1 N6 62.7(6) . . . . ?
N3 C10 C11 C12 0.5(8) . . . . ?
N4 N3 C10 C9 -178.7(7) . . . . ?
N4 N3 C10 C11 -0.2(7) . . . . ?
N5 N6 C17 C16 0.2(9) . . . . ?
N5 N6 C17 C18 179.5(8) . . . . ?
N5 N6 B1 N2 53.4(7) . . . . ?
N5 N6 B1 N4 -65.7(6) . . . . ?
N5 C15 C16 C17 3.4(10) . . . . ?
N6 N5 C15 C14 176.3(7) . . . . ?
N6 N5 C15 C16 -3.3(8) . . . . ?
C1 P1 C20 C21 -30.9(6) . . . . ?
C1 P1 C20 C25 156.4(5) . . . . ?
C1 P1 C30 C31 -74.1(5) . . . . ?
C1 P1 C30 C35 100.6(6) . . . . ?
C1 P1 C40 C41 120.9(5) . . . . ?
C1 P1 C40 C45 -56.0(6) . . . . ?
C4 C5 C6 C7 179.0(7) . . . . ?
C5 N1 N2 C7 0.1(6) . . . . ?
C5 N1 N2 B1 -178.7(5) . . . . ?
C5 C6 C7 N2 0.0(7) . . . . ?
C5 C6 C7 C8 -179.4(7) . . . . ?
C7 N2 B1 N4 -120.5(6) . . . . ?
C7 N2 B1 N6 120.3(6) . . . . ?
C9 C10 C11 C12 178.9(8) . . . . ?
C10 N3 N4 C12 -0.2(7) . . . . ?
C10 N3 N4 B1 174.9(5) . . . . ?
C10 C11 C12 N4 -0.6(8) . . . . ?
C10 C11 C12 C13 -180.0(8) . . . . ?
C12 N4 B1 N2 117.1(7) . . . . ?
C12 N4 B1 N6 -123.4(6) . . . . ?
C14 C15 C16 C17 -176.2(8) . . . . ?
C15 N5 N6 C17 1.9(8) . . . . ?
C15 N5 N6 B1 -174.0(6) . . . . ?
C15 C16 C17 N6 -2.2(10) . . . . ?
C15 C16 C17 C18 178.5(9) . . . . ?
C17 N6 B1 N2 -121.5(7) . . . . ?
C17 N6 B1 N4 119.4(7) . . . . ?
C20 P1 C1 W1 -93.9(6) . . . . ?
C20 P1 C1 S1 83.2(4) . . . . ?
C20 P1 C30 C31 48.9(6) . . . . ?
C20 P1 C30 C35 -136.5(5) . . . . ?
C20 P1 C40 C41 0.3(6) . . . . ?
C20 P1 C40 C45 -176.6(6) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C21 C20 C25 C24 -0.8(10) . . . . ?
C21 C22 C23 C24 -1.6(12) . . . . ?
C22 C23 C24 C25 1.1(12) . . . . ?
C23 C24 C25 C20 0.0(11) . . . . ?
C25 C20 C21 C22 0.3(10) . . . . ?
C30 P1 C1 W1 26.5(7) . . . . ?
C30 P1 C1 S1 -156.3(4) . . . . ?
C30 P1 C20 C21 -152.6(5) . . . . ?
C30 P1 C20 C25 34.8(6) . . . . ?
C30 P1 C40 C41 -118.6(5) . . . . ?
C30 P1 C40 C45 64.5(6) . . . . ?
C30 C31 C32 C33 0.0(11) . . . . ?
C31 C30 C35 C34 1.4(10) . . . . ?
C31 C32 C33 C34 0.7(12) . . . . ?
C32 C33 C34 C35 -0.4(13) . . . . ?
C33 C34 C35 C30 -0.7(12) . . . . ?
C35 C30 C31 C32 -1.1(10) . . . . ?
C40 P1 C1 W1 148.4(6) . . . . ?
C40 P1 C1 S1 -34.5(4) . . . . ?
C40 P1 C20 C21 85.9(6) . . . . ?
C40 P1 C20 C25 -86.8(6) . . . . ?
C40 P1 C30 C31 167.6(5) . . . . ?
C40 P1 C30 C35 -17.7(6) . . . . ?
C40 C41 C42 C43 0.3(12) . . . . ?
C41 C40 C45 C44 2.7(12) . . . . ?
C41 C42 C43 C44 -0.7(15) . . . . ?
C42 C43 C44 C45 2.2(16) . . . . ?
C43 C44 C45 C40 -3.2(15) . . . . ?
C45 C40 C41 C42 -1.3(11) . . . . ?
B1 N2 C7 C6 178.6(6) . . . . ?
B1 N2 C7 C8 -2.0(10) . . . . ?
B1 N4 C12 C11 -173.9(6) . . . . ?
B1 N4 C12 C13 5.6(11) . . . . ?
B1 N6 C17 C16 175.5(7) . . . . ?
B1 N6 C17 C18 -5.2(13) . . . . ?
C50 C51 C52 C53 179.3(10) . . . . ?
C50 C51 C56 C55 -179.4(10) . . . . ?
C51 C52 C53 C54 0.5(15) . . . . ?
C52 C51 C56 C55 1.8(14) . . . . ?
C52 C53 C54 C55 0.9(15) . . . . ?
C53 C54 C55 C56 -0.9(16) . . . . ?
C54 C55 C56 C51 -0.5(16) . . . . ?
C56 C51 C52 C53 -1.8(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.490 0.000 243.9 45.5 ?
2 0.250 0.010 0.500 243.9 45.3 ?
3 0.750 0.990 0.500 243.9 45.5 ?
4 0.750 0.510 0.000 243.9 45.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2



_ins_header                      
;
TITL LB047_faces in I2/a 
REM I2/a (#15 in standard setting)
CELL 1.54184  25.284730  13.393289  28.448676  90.0000  92.0905  90.0000
ZERR    8.00   0.000503   0.000297   0.000549   0.0000   0.0018   0.0000
LATT  2
SYMM -x+1/2, y,-z 
SFAC C H B N O F P S Cl W
UNIT 352.00 376.00 8.00 48.00 16.00 48.00 16.00 8.00 16.00 8.00
TREF
HKLF 4
END
;
_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 2.779
_oxdiff_exptl_absorpt_empirical_full_min 0.417



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, toluene'
####################################################################### 
# 
# 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_lb073_faces
_database_code_depnum_ccdc_archive 'CCDC 2180156'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;
_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-06-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H37 B Mo N6 O2 P, F6 P, C4 H8 O'
_chemical_formula_sum            'C40 H45 B F6 Mo N6 O3 P2'
_chemical_formula_weight         940.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H43BF6MoN6O3P2
_chemical_oxdiff_usercomment     'THF/n-hex liquid liquid argon, r.t. 2 weeks,'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.26730(10)
_cell_length_b                   18.2717(2)
_cell_length_c                   25.4905(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.3310(10)
_cell_angle_gamma                90
_cell_volume                     4315.12(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12308
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5640
_cell_measurement_theta_min      4.2250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 -12 0.0321
0 -8 12 0.0215
6 0 1 0.0931
0 -1 -17 0.0092
0 1 16 0.0291
-3 -10 2 0.0306
3 11 2 0.1002

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, n-hexane'
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.039
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
0.0500 8.4343 -11.6287 -0.3634 -0.1485 -0.9197
-0.4319 -8.4391 11.5867 0.3087 0.1257 0.9428
5.9787 -0.4224 1.3424 0.8784 0.3658 -0.3077
0.3193 -0.7868 -16.5023 0.0616 -0.7921 -0.6073
-0.2142 1.1857 16.4622 -0.0635 0.8145 0.5767
-2.7816 -10.4419 1.9322 0.0458 -0.5465 0.8362
2.6835 10.5214 1.8103 -0.0592 0.7201 -0.6913

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         4.230
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  76.00   1.00    8.88    --   36.95 -99.00 150.00   70
  2  ω      6.00  76.00   1.00    8.88    --   36.95 -99.00 -60.00   70
  3  ω     20.00 104.00   1.00    8.88    --   36.95  57.00-120.00   84
  4  ω      6.00  76.00   1.00    8.88    --   36.95 -99.00  60.00   70
  5  ω     41.00 109.00   1.00   37.50    --  111.00-111.00  90.00   68
  6  ω     44.00 131.00   1.00   37.50    --  111.00 -64.00 120.00   87
  7  ω     91.00 178.00   1.00   37.50    --  111.00  64.00-180.00   87
  8  ω    104.00 178.00   1.00   37.50    --  111.00 111.00 -90.00   74
  9  ω     43.00 128.00   1.00   37.50    --  111.00 -50.00-150.00   85
 10  ω     42.00 106.00   1.00   37.50    --  111.00 -92.00  90.00   64
 11  ω     41.00 157.00   1.00   37.50    --  111.00 -12.00-180.00  116
 12  ω   -104.00 -20.00   1.00    8.88    --  -36.95 -57.00  60.00   84
 13  ω     18.00 106.00   1.00    8.88    --   36.95  38.00-180.00   88
 14  ω     18.00 106.00   1.00    8.88    --   36.95  38.00   0.00   88
 15  ω     86.00 153.00   1.00   37.50    --  111.00  25.00 -90.00   67
 16  ω     86.00 178.00   1.00   37.50    --  111.00  25.00   0.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1436786000
_diffrn_orient_matrix_UB_12      -0.0424586000
_diffrn_orient_matrix_UB_13      0.0010719000
_diffrn_orient_matrix_UB_21      0.0539583000
_diffrn_orient_matrix_UB_22      0.0466283000
_diffrn_orient_matrix_UB_23      0.0468198000
_diffrn_orient_matrix_UB_31      -0.0639981000
_diffrn_orient_matrix_UB_32      -0.0559580000
_diffrn_orient_matrix_UB_33      0.0382296000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7762
_reflns_number_total             8599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+3.4654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          
;
FragmentDB was utilsied to model the THF solvent molecule, where
an EADP on one carbon was necessary to help settle the molecule
as restraints proved ineffective or ruined the model. This
was chosen over a solvent mask (SQUEEZE).
;
_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. Restrained distances
 O3-C50 = O3-C54
 1.44 with sigma of 0.02
 C50-C51 = C53-C54
 1.53 with sigma of 0.02
 C51-C53
 1.54 with sigma of 0.02
 O3-C51 = O3-C53 = C50-C53 = C51-C54
 2.38 with sigma of 0.04
 C51-C54 \\sim C50-C53
 with sigma of 0.04
 C50-C51 \\sim C51-C53 \\sim C53-C54
 with sigma of 0.02
 O3-C50 \\sim O3-C54
 with sigma of 0.02
 O3-C51 \\sim O3-C53
 with sigma of 0.04
 C51-C53 \\sim C52-C53
 with sigma of 0.02
 C50-C51 \\sim C50-C52
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O3 \\sim C50 \\sim C53 \\sim C54 \\sim C51: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C51) = Uanis(C52)
5. Rigid body (RIGU) restrains
 O3, C50, C53, C54, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=1-FVAR(1)
 Sof(C51)=Sof(H51B)=Sof(H51A)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 B1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C53(H53A,H53B), C54(H54A,H54B), C51(H51B,H51A), C52(H52A,H52B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45)
7.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.63525(2) 0.55951(2) 0.24830(2) 0.01910(6) Uani 1 1 d . U . . .
P1 P 0.43723(5) 0.47726(3) 0.14348(2) 0.01964(10) Uani 1 1 d . U . . .
O1 O 0.87438(19) 0.52140(11) 0.16629(7) 0.0405(4) Uani 1 1 d . U . . .
O2 O 0.5389(2) 0.70736(10) 0.19327(7) 0.0410(4) Uani 1 1 d . U . . .
N1 N 0.79715(19) 0.63554(10) 0.29019(7) 0.0243(4) Uani 1 1 d . U . . .
N2 N 0.8021(2) 0.63345(10) 0.34432(7) 0.0253(4) Uani 1 1 d . U . . .
N3 N 0.72513(19) 0.48011(10) 0.30507(7) 0.0222(3) Uani 1 1 d . U . . .
N4 N 0.74464(19) 0.49987(10) 0.35681(7) 0.0233(3) Uani 1 1 d . U . . .
N5 N 0.49195(19) 0.58529(10) 0.31348(7) 0.0242(4) Uani 1 1 d . U . . .
N6 N 0.5478(2) 0.59280(10) 0.36347(7) 0.0251(4) Uani 1 1 d . U . . .
C1 C 0.5208(2) 0.51018(11) 0.20210(8) 0.0213(4) Uani 1 1 d . U . . .
C2 C 0.7912(2) 0.53729(13) 0.19571(9) 0.0265(4) Uani 1 1 d . U . . .
C3 C 0.5738(2) 0.65307(13) 0.21105(9) 0.0276(4) Uani 1 1 d . U . . .
C4 C 0.9295(3) 0.70039(14) 0.21937(10) 0.0338(5) Uani 1 1 d . U . . .
H4A H 0.987486 0.743797 0.217544 0.051 Uiso 1 1 calc R U . . .
H4B H 0.840816 0.707713 0.199830 0.051 Uiso 1 1 calc R U . . .
H4C H 0.980968 0.659924 0.204753 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8968(2) 0.68439(12) 0.27545(9) 0.0262(4) Uani 1 1 d . U . . .
C6 C 0.9653(2) 0.71386(13) 0.31978(10) 0.0313(5) Uani 1 1 d . U . . .
H6 H 1.038047 0.748905 0.320477 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9035(2) 0.68071(13) 0.36266(10) 0.0302(5) Uani 1 1 d . U . . .
C8 C 0.9365(3) 0.69132(17) 0.41969(11) 0.0428(6) Uani 1 1 d . U . . .
H8A H 0.850219 0.705438 0.437177 0.064 Uiso 1 1 calc R U . . .
H8B H 1.008064 0.728951 0.424127 0.064 Uiso 1 1 calc R U . . .
H8C H 0.972553 0.646392 0.434484 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7589(3) 0.36907(13) 0.25062(10) 0.0348(5) Uani 1 1 d . U . . .
H9A H 0.796601 0.320590 0.255771 0.052 Uiso 1 1 calc R U . . .
H9B H 0.815311 0.394274 0.225164 0.052 Uiso 1 1 calc R U . . .
H9C H 0.660454 0.366149 0.238276 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7659(2) 0.40976(12) 0.30130(9) 0.0255(4) Uani 1 1 d . U . . .
C11 C 0.8090(2) 0.38402(13) 0.35064(9) 0.0295(5) Uani 1 1 d . U . . .
H11 H 0.840368 0.337025 0.359040 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7957(2) 0.44233(13) 0.38449(9) 0.0273(4) Uani 1 1 d . U . . .
C13 C 0.8294(3) 0.44578(15) 0.44216(10) 0.0377(6) Uani 1 1 d . U . . .
H13A H 0.906326 0.480019 0.448629 0.057 Uiso 1 1 calc R U . . .
H13B H 0.858247 0.398222 0.454482 0.057 Uiso 1 1 calc R U . . .
H13C H 0.745155 0.461327 0.460354 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2496(3) 0.59165(18) 0.26942(11) 0.0437(6) Uani 1 1 d . U . . .
H14A H 0.151688 0.597663 0.280174 0.066 Uiso 1 1 calc R U . . .
H14B H 0.259802 0.545027 0.252546 0.066 Uiso 1 1 calc R U . . .
H14C H 0.273547 0.629930 0.245348 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3486(2) 0.59526(14) 0.31638(10) 0.0313(5) Uani 1 1 d . U . . .
C16 C 0.3134(3) 0.60903(14) 0.36812(10) 0.0362(5) Uani 1 1 d . U . . .
H16 H 0.221737 0.617728 0.380838 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4410(3) 0.60726(13) 0.39690(9) 0.0310(5) Uani 1 1 d . U . . .
C18 C 0.4678(3) 0.61798(17) 0.45446(10) 0.0462(7) Uani 1 1 d . U . . .
H18A H 0.378794 0.630033 0.470913 0.069 Uiso 1 1 calc R U . . .
H18B H 0.535757 0.657074 0.459915 0.069 Uiso 1 1 calc R U . . .
H18C H 0.506256 0.573712 0.469501 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3242(2) 0.40070(12) 0.15836(8) 0.0225(4) Uani 1 1 d . U . . .
C21 C 0.2847(3) 0.38668(13) 0.21005(9) 0.0290(5) Uani 1 1 d . U . . .
H21 H 0.323433 0.414310 0.237586 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1866(3) 0.33086(15) 0.21973(10) 0.0374(5) Uani 1 1 d . U . . .
H22 H 0.159351 0.321113 0.253913 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1295(3) 0.28977(14) 0.17851(11) 0.0368(5) Uani 1 1 d . U . . .
H23 H 0.063093 0.252938 0.185189 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1702(3) 0.30304(14) 0.12758(10) 0.0329(5) Uani 1 1 d . U . . .
H24 H 0.131978 0.274907 0.100221 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2685(2) 0.35846(13) 0.11720(9) 0.0273(4) Uani 1 1 d . U . . .
H25 H 0.296729 0.367224 0.082995 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3270(2) 0.54858(12) 0.11556(8) 0.0227(4) Uani 1 1 d . U . . .
C31 C 0.1768(2) 0.54029(13) 0.11112(9) 0.0270(4) Uani 1 1 d . U . . .
H31 H 0.133683 0.496364 0.120429 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0931(2) 0.59825(15) 0.09268(9) 0.0329(5) Uani 1 1 d . U . . .
H32 H -0.006441 0.592873 0.089301 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1568(3) 0.66402(14) 0.07930(10) 0.0347(5) Uani 1 1 d . U . . .
H33 H 0.099631 0.702711 0.067372 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3057(3) 0.67248(14) 0.08360(10) 0.0338(5) Uani 1 1 d . U . . .
H34 H 0.348107 0.716519 0.074143 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3906(2) 0.61527(13) 0.10197(9) 0.0272(4) Uani 1 1 d . U . . .
H35 H 0.490036 0.621118 0.105308 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5778(2) 0.44817(12) 0.10078(8) 0.0237(4) Uani 1 1 d . U . . .
C41 C 0.6537(3) 0.38464(14) 0.11498(9) 0.0309(5) Uani 1 1 d . U . . .
H41 H 0.622015 0.355760 0.142461 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7754(3) 0.36488(16) 0.08826(10) 0.0390(6) Uani 1 1 d . U . . .
H42 H 0.825620 0.322637 0.097696 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8231(3) 0.40796(17) 0.04730(10) 0.0410(6) Uani 1 1 d . U . . .
H43 H 0.906340 0.395194 0.029815 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7465(3) 0.46994(17) 0.03250(10) 0.0394(6) Uani 1 1 d . U . . .
H44 H 0.777854 0.498081 0.004573 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6236(3) 0.49061(14) 0.05883(9) 0.0294(5) Uani 1 1 d . U . . .
H45 H 0.572374 0.532220 0.048634 0.035 Uiso 1 1 calc R U . . .
B1 B 0.7099(3) 0.57819(14) 0.37472(9) 0.0261(5) Uani 1 1 d . U . . .
H1 H 0.734356 0.583769 0.418974 0.031 Uiso 1 1 calc R U . . .
P2 P 0.73150(6) 0.71097(3) 0.03534(2) 0.02658(12) Uani 1 1 d . U . . .
F1 F 0.74302(17) 0.65714(9) 0.08480(6) 0.0409(3) Uani 1 1 d . U . . .
F2 F 0.71958(17) 0.76436(9) -0.01439(7) 0.0464(4) Uani 1 1 d . U . . .
F3 F 0.61368(15) 0.65804(8) 0.00830(5) 0.0341(3) Uani 1 1 d . U . . .
F4 F 0.84911(16) 0.76383(9) 0.06199(7) 0.0444(4) Uani 1 1 d . U . . .
F5 F 0.60499(15) 0.75502(9) 0.06297(7) 0.0433(4) Uani 1 1 d . U . . .
F6 F 0.85732(16) 0.66631(9) 0.00746(6) 0.0414(3) Uani 1 1 d . U . . .
O3 O 0.2653(6) 0.4020(4) 0.42822(17) 0.186(3) Uani 1 1 d D U . . .
C50 C 0.1842(5) 0.3997(4) 0.3750(2) 0.119(2) Uani 1 1 d D U . . .
H50A H 0.132191 0.353808 0.371603 0.142 Uiso 1 1 calc R U . A 1
H50B H 0.114396 0.439250 0.373177 0.142 Uiso 1 1 calc R U . A 1
C53 C 0.4093(4) 0.3805(3) 0.35608(14) 0.0745(11) Uani 1 1 d D U . . .
H53A H 0.489542 0.400858 0.337134 0.089 Uiso 1 1 calc R U . B 1
H53B H 0.413200 0.327635 0.353379 0.089 Uiso 1 1 calc R U . B 1
C54 C 0.4186(4) 0.4025(2) 0.41055(13) 0.0610(9) Uani 1 1 d D U . . .
H54A H 0.460366 0.450948 0.414038 0.073 Uiso 1 1 calc R U . . .
H54B H 0.477029 0.368213 0.430924 0.073 Uiso 1 1 calc R U . . .
C51 C 0.2789(7) 0.4064(5) 0.3347(2) 0.0667(15) Uani 0.543(8) 1 d D U P C 1
H51B H 0.287533 0.457035 0.323791 0.080 Uiso 0.543(8) 1 calc R U P C 1
H51A H 0.247970 0.377124 0.304741 0.080 Uiso 0.543(8) 1 calc R U P C 1
C52 C 0.2809(8) 0.3602(6) 0.3413(3) 0.0667(15) Uani 0.457(8) 1 d D U P C 2
H52A H 0.269360 0.307793 0.345612 0.080 Uiso 0.457(8) 1 calc R U P C 2
H52B H 0.262268 0.372656 0.304790 0.080 Uiso 0.457(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 N1 2.2905(18) . ?
Mo01 N3 2.1993(17) . ?
Mo01 N5 2.2018(17) . ?
Mo01 C1 1.807(2) . ?
Mo01 C2 2.035(2) . ?
Mo01 C3 2.031(2) . ?
P1 C1 1.772(2) . ?
P1 C20 1.793(2) . ?
P1 C30 1.793(2) . ?
P1 C40 1.797(2) . ?
O1 C2 1.126(3) . ?
O2 C3 1.134(3) . ?
N1 N2 1.380(2) . ?
N1 C5 1.344(3) . ?
N2 C7 1.352(3) . ?
N2 B1 1.543(3) . ?
N3 N4 1.375(2) . ?
N3 C10 1.344(3) . ?
N4 C12 1.346(3) . ?
N4 B1 1.539(3) . ?
N5 N6 1.371(2) . ?
N5 C15 1.345(3) . ?
N6 C17 1.348(3) . ?
N6 B1 1.545(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.497(3) . ?
C5 C6 1.391(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C7 C8 1.491(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.491(3) . ?
C10 C11 1.392(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C12 C13 1.497(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.493(4) . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 C18 1.495(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.399(3) . ?
C20 C25 1.392(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9300 . ?
C30 C31 1.402(3) . ?
C30 C35 1.401(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9300 . ?
C40 C41 1.400(3) . ?
C40 C45 1.395(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(3) . ?
C45 H45 0.9300 . ?
B1 H1 1.1500 . ?
P2 F1 1.6007(15) . ?
P2 F2 1.6012(16) . ?
P2 F3 1.6024(14) . ?
P2 F4 1.5962(15) . ?
P2 F5 1.5991(15) . ?
P2 F6 1.6028(15) . ?
O3 C50 1.536(6) . ?
O3 C54 1.501(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.373(7) . ?
C50 C52 1.449(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.446(4) . ?
C53 C51 1.396(7) . ?
C53 C52 1.294(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51A 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?

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
N3 Mo01 N1 81.91(7) . . ?
N3 Mo01 N5 82.56(7) . . ?
N5 Mo01 N1 85.33(7) . . ?
C1 Mo01 N1 167.00(8) . . ?
C1 Mo01 N3 107.90(8) . . ?
C1 Mo01 N5 104.09(8) . . ?
C1 Mo01 C2 83.45(9) . . ?
C1 Mo01 C3 87.77(9) . . ?
C2 Mo01 N1 87.74(8) . . ?
C2 Mo01 N3 92.18(8) . . ?
C2 Mo01 N5 171.82(8) . . ?
C3 Mo01 N1 83.17(8) . . ?
C3 Mo01 N3 163.92(8) . . ?
C3 Mo01 N5 90.29(8) . . ?
C3 Mo01 C2 93.20(9) . . ?
C1 P1 C20 109.42(10) . . ?
C1 P1 C30 108.78(10) . . ?
C1 P1 C40 107.59(10) . . ?
C20 P1 C40 109.42(10) . . ?
C30 P1 C20 108.70(10) . . ?
C30 P1 C40 112.89(10) . . ?
N2 N1 Mo01 117.11(13) . . ?
C5 N1 Mo01 135.99(15) . . ?
C5 N1 N2 106.89(18) . . ?
N1 N2 B1 120.93(17) . . ?
C7 N2 N1 109.57(19) . . ?
C7 N2 B1 129.28(19) . . ?
N4 N3 Mo01 119.82(13) . . ?
C10 N3 Mo01 133.37(14) . . ?
C10 N3 N4 106.78(17) . . ?
N3 N4 B1 120.32(17) . . ?
C12 N4 N3 109.54(18) . . ?
C12 N4 B1 130.13(19) . . ?
N6 N5 Mo01 120.08(13) . . ?
C15 N5 Mo01 133.19(16) . . ?
C15 N5 N6 106.72(18) . . ?
N5 N6 B1 119.98(17) . . ?
C17 N6 N5 109.87(19) . . ?
C17 N6 B1 129.92(19) . . ?
P1 C1 Mo01 163.16(13) . . ?
O1 C2 Mo01 176.3(2) . . ?
O2 C3 Mo01 175.7(2) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 C6 109.5(2) . . ?
C6 C5 C4 127.0(2) . . ?
C5 C6 H6 126.8 . . ?
C7 C6 C5 106.4(2) . . ?
C7 C6 H6 126.8 . . ?
N2 C7 C6 107.6(2) . . ?
N2 C7 C8 123.1(2) . . ?
C6 C7 C8 129.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 122.2(2) . . ?
N3 C10 C11 109.5(2) . . ?
C11 C10 C9 128.3(2) . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(2) . . ?
C12 C11 H11 127.0 . . ?
N4 C12 C11 108.1(2) . . ?
N4 C12 C13 123.0(2) . . ?
C11 C12 C13 128.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.7(2) . . ?
N5 C15 C16 109.3(2) . . ?
C16 C15 C14 128.0(2) . . ?
C15 C16 H16 126.7 . . ?
C17 C16 C15 106.5(2) . . ?
C17 C16 H16 126.7 . . ?
N6 C17 C16 107.6(2) . . ?
N6 C17 C18 122.5(2) . . ?
C16 C17 C18 129.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 P1 120.59(17) . . ?
C25 C20 P1 118.77(16) . . ?
C25 C20 C21 120.5(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C31 C30 P1 120.60(17) . . ?
C35 C30 P1 119.44(16) . . ?
C35 C30 C31 119.8(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.1(2) . . ?
C34 C35 H35 119.9 . . ?
C41 C40 P1 117.08(17) . . ?
C45 C40 P1 122.51(17) . . ?
C45 C40 C41 119.9(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.4 . . ?
C44 C45 C40 119.1(2) . . ?
C44 C45 H45 120.4 . . ?
N2 B1 N6 109.94(18) . . ?
N2 B1 H1 109.6 . . ?
N4 B1 N2 109.71(18) . . ?
N4 B1 N6 108.36(18) . . ?
N4 B1 H1 109.6 . . ?
N6 B1 H1 109.6 . . ?
F1 P2 F2 179.60(10) . . ?
F1 P2 F3 90.01(8) . . ?
F1 P2 F6 90.03(9) . . ?
F2 P2 F3 89.62(8) . . ?
F2 P2 F6 89.81(9) . . ?
F3 P2 F6 89.85(8) . . ?
F4 P2 F1 90.24(9) . . ?
F4 P2 F2 90.13(9) . . ?
F4 P2 F3 179.72(10) . . ?
F4 P2 F5 90.48(8) . . ?
F4 P2 F6 90.01(9) . . ?
F5 P2 F1 89.91(9) . . ?
F5 P2 F2 90.24(10) . . ?
F5 P2 F3 89.65(8) . . ?
F5 P2 F6 179.50(10) . . ?
C54 O3 C50 100.5(3) . . ?
O3 C50 H50A 109.5 . . ?
O3 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 O3 110.5(4) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C52 C50 O3 103.9(5) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C51 C53 H53A 110.0 . . ?
C51 C53 H53B 110.0 . . ?
C51 C53 C54 108.3(4) . . ?
C52 C53 C54 113.2(5) . . ?
O3 C54 H54A 110.8 . . ?
O3 C54 H54B 110.8 . . ?
C53 C54 O3 104.5(3) . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C50 C51 C53 103.9(5) . . ?
C50 C51 H51B 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C53 C51 H51B 111.0 . . ?
C53 C51 H51A 111.0 . . ?
H51B C51 H51A 109.0 . . ?
C50 C52 H52A 110.7 . . ?
C50 C52 H52B 110.7 . . ?
C53 C52 C50 105.2(6) . . ?
C53 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?

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
Mo01 N1 N2 C7 179.40(14) . . . . ?
Mo01 N1 N2 B1 4.2(2) . . . . ?
Mo01 N1 C5 C4 -1.5(4) . . . . ?
Mo01 N1 C5 C6 -179.24(16) . . . . ?
Mo01 N3 N4 C12 177.84(14) . . . . ?
Mo01 N3 N4 B1 -2.6(2) . . . . ?
Mo01 N3 C10 C9 1.7(3) . . . . ?
Mo01 N3 C10 C11 -176.88(15) . . . . ?
Mo01 N5 N6 C17 -179.00(15) . . . . ?
Mo01 N5 N6 B1 -4.0(3) . . . . ?
Mo01 N5 C15 C14 -1.6(4) . . . . ?
Mo01 N5 C15 C16 178.72(17) . . . . ?
P1 C20 C21 C22 174.30(19) . . . . ?
P1 C20 C25 C24 -174.18(18) . . . . ?
P1 C30 C31 C32 175.63(18) . . . . ?
P1 C30 C35 C34 -175.78(18) . . . . ?
P1 C40 C41 C42 -170.97(19) . . . . ?
P1 C40 C45 C44 170.39(19) . . . . ?
N1 Mo01 C1 P1 4.8(7) . . . . ?
N1 N2 C7 C6 -0.1(3) . . . . ?
N1 N2 C7 C8 -179.7(2) . . . . ?
N1 N2 B1 N4 56.8(3) . . . . ?
N1 N2 B1 N6 -62.2(3) . . . . ?
N1 C5 C6 C7 0.2(3) . . . . ?
N2 N1 C5 C4 177.4(2) . . . . ?
N2 N1 C5 C6 -0.3(2) . . . . ?
N3 Mo01 C1 P1 -133.1(4) . . . . ?
N3 N4 C12 C11 -0.4(2) . . . . ?
N3 N4 C12 C13 179.6(2) . . . . ?
N3 N4 B1 N2 -59.0(2) . . . . ?
N3 N4 B1 N6 61.0(2) . . . . ?
N3 C10 C11 C12 -1.3(3) . . . . ?
N4 N3 C10 C9 179.6(2) . . . . ?
N4 N3 C10 C11 1.1(2) . . . . ?
N5 Mo01 C1 P1 140.3(4) . . . . ?
N5 N6 C17 C16 0.1(3) . . . . ?
N5 N6 C17 C18 179.7(2) . . . . ?
N5 N6 B1 N2 63.0(3) . . . . ?
N5 N6 B1 N4 -56.9(3) . . . . ?
N5 C15 C16 C17 0.1(3) . . . . ?
N6 N5 C15 C14 179.7(2) . . . . ?
N6 N5 C15 C16 0.0(3) . . . . ?
C1 P1 C20 C21 15.6(2) . . . . ?
C1 P1 C20 C25 -168.75(17) . . . . ?
C1 P1 C30 C31 -115.81(19) . . . . ?
C1 P1 C30 C35 59.12(19) . . . . ?
C1 P1 C40 C41 70.6(2) . . . . ?
C1 P1 C40 C45 -101.5(2) . . . . ?
C2 Mo01 C1 P1 -42.9(4) . . . . ?
C3 Mo01 C1 P1 50.6(4) . . . . ?
C4 C5 C6 C7 -177.4(2) . . . . ?
C5 N1 N2 C7 0.2(2) . . . . ?
C5 N1 N2 B1 -175.01(19) . . . . ?
C5 C6 C7 N2 -0.1(3) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C7 N2 B1 N4 -117.3(2) . . . . ?
C7 N2 B1 N6 123.6(2) . . . . ?
C9 C10 C11 C12 -179.8(2) . . . . ?
C10 N3 N4 C12 -0.4(2) . . . . ?
C10 N3 N4 B1 179.16(18) . . . . ?
C10 C11 C12 N4 1.0(3) . . . . ?
C10 C11 C12 C13 -179.0(2) . . . . ?
C12 N4 B1 N2 120.5(2) . . . . ?
C12 N4 B1 N6 -119.5(2) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C15 N5 N6 C17 0.0(3) . . . . ?
C15 N5 N6 B1 174.9(2) . . . . ?
C15 C16 C17 N6 -0.1(3) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
C17 N6 B1 N2 -123.2(2) . . . . ?
C17 N6 B1 N4 116.9(2) . . . . ?
C20 P1 C1 Mo01 170.9(4) . . . . ?
C20 P1 C30 C31 3.3(2) . . . . ?
C20 P1 C30 C35 178.19(17) . . . . ?
C20 P1 C40 C41 -48.1(2) . . . . ?
C20 P1 C40 C45 139.70(19) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 -0.6(4) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
C30 P1 C1 Mo01 -70.5(5) . . . . ?
C30 P1 C20 C21 -103.07(19) . . . . ?
C30 P1 C20 C25 72.59(19) . . . . ?
C30 P1 C40 C41 -169.34(17) . . . . ?
C30 P1 C40 C45 18.5(2) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C30 C35 C34 -0.8(3) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C30 0.9(4) . . . . ?
C35 C30 C31 C32 0.7(3) . . . . ?
C40 P1 C1 Mo01 52.1(5) . . . . ?
C40 P1 C20 C21 133.24(18) . . . . ?
C40 P1 C20 C25 -51.1(2) . . . . ?
C40 P1 C30 C31 124.86(18) . . . . ?
C40 P1 C30 C35 -60.2(2) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C40 C45 C44 -1.6(3) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C44 C45 C40 0.2(4) . . . . ?
C45 C40 C41 C42 1.4(4) . . . . ?
B1 N2 C7 C6 174.6(2) . . . . ?
B1 N2 C7 C8 -5.0(4) . . . . ?
B1 N4 C12 C11 -179.9(2) . . . . ?
B1 N4 C12 C13 0.1(4) . . . . ?
B1 N6 C17 C16 -174.2(2) . . . . ?
B1 N6 C17 C18 5.4(4) . . . . ?
O3 C50 C51 C53 25.4(9) . . . . ?
O3 C50 C52 C53 -36.3(9) . . . . ?
C50 O3 C54 C53 -15.2(6) . . . . ?
C54 O3 C50 C51 -6.0(8) . . . . ?
C54 O3 C50 C52 30.5(7) . . . . ?
C54 C53 C51 C50 -36.1(8) . . . . ?
C54 C53 C52 C50 27.6(9) . . . . ?
C51 C53 C54 O3 32.4(6) . . . . ?
C52 C53 C54 O3 -7.0(8) . . . . ?


_ins_header                      
;
TITL LB073_faces in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.267250  18.271706  25.490540  90.0000  91.3313  90.0000
ZERR    4.00   0.000072   0.000192   0.000238   0.0000   0.0007   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O F P Mo
UNIT 160.00 172.00 4.00 24.00 12.00 24.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_lb068_faces
_database_code_depnum_ccdc_archive 'CCDC 2180155'
loop_
_audit_author_name
_audit_author_address
'Liam K. Burt'
;Australian National University (ANU)
Australia
;

_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 B N6 O2 P S W, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C35 H41 B F6 N8 O2 P2 S W'
_chemical_formula_weight         1008.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H41BF6N8O2P2SW
_chemical_oxdiff_usercomment     'MeCN/Et2O layer @ -20 degC, argon 2 weeks'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1710(2)
_cell_length_b                   13.29580(10)
_cell_length_c                   22.8330(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4520(10)
_cell_angle_gamma                90
_cell_volume                     4184.05(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15995
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6210
_cell_measurement_theta_min      4.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 7 9 0.0463
3 -6 -10 0.0448
4 4 -13 0.0336
-4 -3 13 0.0563
-9 -1 0 0.0147
9 1 0 0.0110

_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.026
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
-2.6403 6.5269 9.4546 0.0276 0.1253 0.9917
2.8077 -6.2628 -9.9309 -0.0381 -0.1692 -0.9848
4.3142 3.5720 -12.8657 -0.2293 -0.9609 -0.1554
-4.3600 -3.3172 13.0552 0.2279 0.9555 0.1871
-8.8545 -0.9836 -0.2310 0.9968 0.0795 0.0090
8.8545 0.9836 0.2310 -0.9968 -0.0795 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_min         3.875
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 106.00   1.00    4.00    --   36.95  38.00-180.00   88
  2  ω    -30.00  54.00   1.00    4.00    --   36.95 -57.00-180.00   84
  3  ω      6.00  76.00   1.00    4.00    --   36.95 -99.00 120.00   70
  4  ω      6.00  76.00   1.00    4.00    --   36.95 -99.00   0.00   70
  5  ω     20.00 104.00   1.00    4.00    --   36.95  57.00 -60.00   84
  6  ω      6.00  33.00   1.00    4.00    --   36.95  84.00-129.61   27
  7  ω    -34.00  66.00   1.00    4.00    --   36.95 -19.00   0.00  100
  8  ω     41.00 109.00   1.00   25.00    --  111.00-111.00 -90.00   68
  9  ω     43.00 138.00   1.00   25.00    --  111.00 -77.00 -90.00   95
 10  ω     42.00 130.00   1.00   25.00    --  111.00 -38.00 -60.00   88
 11  ω     41.00 109.00   1.00   25.00    --  111.00-111.00  90.00   68
 12  ω    103.00 178.00   1.00   25.00    --  111.00  77.00  30.00   75
 13  ω     42.00 130.00   1.00   25.00    --  111.00 -38.00  90.00   88
 14  ω     42.00 130.00   1.00   25.00    --  111.00 -38.00  30.00   88
 15  ω     41.00 109.00   1.00   25.00    --  111.00-111.00   0.00   68
 16  ω     42.00 130.00   1.00   25.00    --  111.00 -38.00-150.00   88
 17  ω     92.00 178.00   1.00   25.00    --  111.00  38.00-180.00   86
 18  ω     43.00 138.00   1.00   25.00    --  111.00 -77.00  90.00   95
 19  ω     41.00 109.00   1.00   25.00    --  111.00-111.00-180.00   68
 20  ω     65.00 178.00   1.00   25.00    --  111.00  12.00 -60.00  113
 21  ω     18.00 106.00   1.00    4.00    --   36.95  38.00  90.00   88
 22  ω      4.00  30.00   1.00    4.00    --   36.95  88.00  -8.66   26
 23  ω      3.00  29.00   1.00    4.00    --   36.95  90.00  40.73   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1110082000
_diffrn_orient_matrix_UB_12      -0.0089666000
_diffrn_orient_matrix_UB_13      -0.0218949000
_diffrn_orient_matrix_UB_21      -0.0034080000
_diffrn_orient_matrix_UB_22      -0.0632723000
_diffrn_orient_matrix_UB_23      0.0559767000
_diffrn_orient_matrix_UB_31      -0.0126538000
_diffrn_orient_matrix_UB_32      0.0966228000
_diffrn_orient_matrix_UB_33      0.0346583000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7020
_reflns_number_total             7935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+4.9390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.68664(2) 0.54632(2) 0.66191(2) 0.02527(5) Uani 1 1 d . . . . .
S1 S 0.63847(6) 0.63508(6) 0.75030(4) 0.03412(16) Uani 1 1 d . . . . .
P1 P 0.74162(6) 0.80596(6) 0.69821(4) 0.03138(16) Uani 1 1 d . . . . .
O1 O 0.6419(2) 0.6833(2) 0.54658(12) 0.0519(7) Uani 1 1 d . . . . .
O2 O 0.91356(19) 0.5712(2) 0.69311(14) 0.0543(7) Uani 1 1 d . . . . .
N1 N 0.7060(2) 0.43462(19) 0.59490(12) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.6532(2) 0.34632(19) 0.59157(12) 0.0319(6) Uani 1 1 d . . . . .
N3 N 0.53254(18) 0.50126(18) 0.63568(11) 0.0267(5) Uani 1 1 d . . . . .
N4 N 0.50867(19) 0.40093(19) 0.62892(11) 0.0282(5) Uani 1 1 d . . . . .
N5 N 0.70433(19) 0.41215(19) 0.72074(12) 0.0303(5) Uani 1 1 d . . . . .
N6 N 0.6530(2) 0.32683(18) 0.70025(12) 0.0295(5) Uani 1 1 d . . . . .
C1 C 0.7029(2) 0.6801(2) 0.70087(14) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.6610(3) 0.6371(3) 0.58816(15) 0.0370(7) Uani 1 1 d . . . . .
C3 C 0.8330(3) 0.5631(3) 0.68082(17) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.8244(3) 0.5108(3) 0.54057(18) 0.0469(9) Uani 1 1 d . . . . .
H4A H 0.859523 0.487368 0.512023 0.070 Uiso 1 1 calc R U . . .
H4B H 0.869260 0.528473 0.577511 0.070 Uiso 1 1 calc R U . . .
H4C H 0.786754 0.568859 0.524603 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7581(3) 0.4294(3) 0.55238(16) 0.0374(7) Uani 1 1 d . . . . .
C6 C 0.7396(3) 0.3382(3) 0.52264(17) 0.0435(8) Uani 1 1 d . . . . .
H6 H 0.766458 0.315194 0.491635 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6735(3) 0.2879(2) 0.54792(16) 0.0379(7) Uani 1 1 d . . . . .
C8 C 0.6277(3) 0.1866(3) 0.53183(18) 0.0496(10) Uani 1 1 d . . . . .
H8A H 0.647451 0.141724 0.565367 0.074 Uiso 1 1 calc R U . . .
H8B H 0.648078 0.160129 0.497642 0.074 Uiso 1 1 calc R U . . .
H8C H 0.558375 0.193382 0.522204 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4459(3) 0.6663(3) 0.62148(18) 0.0431(8) Uani 1 1 d . . . . .
H9A H 0.487630 0.692055 0.657631 0.065 Uiso 1 1 calc R U . . .
H9B H 0.380506 0.687987 0.619202 0.065 Uiso 1 1 calc R U . . .
H9C H 0.467000 0.691015 0.587136 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4498(2) 0.5534(2) 0.62219(14) 0.0325(6) Uani 1 1 d . . . . .
C11 C 0.3719(2) 0.4868(3) 0.60798(15) 0.0368(7) Uani 1 1 d . . . . .
H11 H 0.306300 0.503314 0.597869 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4116(2) 0.3914(3) 0.61192(14) 0.0333(7) Uani 1 1 d . . . . .
C13 C 0.3620(3) 0.2915(3) 0.60003(16) 0.0418(8) Uani 1 1 d . . . . .
H13A H 0.388837 0.254617 0.571576 0.063 Uiso 1 1 calc R U . . .
H13B H 0.293849 0.301569 0.583921 0.063 Uiso 1 1 calc R U . . .
H13C H 0.371679 0.254269 0.636971 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8275(3) 0.4661(3) 0.81275(19) 0.0569(11) Uani 1 1 d . . . . .
H14A H 0.877851 0.482396 0.792588 0.085 Uiso 1 1 calc R U . . .
H14B H 0.855663 0.437017 0.851322 0.085 Uiso 1 1 calc R U . . .
H14C H 0.792894 0.526224 0.818175 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7588(3) 0.3925(3) 0.77557(16) 0.0383(7) Uani 1 1 d . . . . .
C16 C 0.7425(3) 0.2937(3) 0.79075(17) 0.0435(8) Uani 1 1 d . . . . .
H16 H 0.770958 0.260791 0.826433 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6760(3) 0.2543(2) 0.74239(16) 0.0357(7) Uani 1 1 d . . . . .
C18 C 0.6319(3) 0.1514(2) 0.73446(18) 0.0441(8) Uani 1 1 d . . . . .
H18A H 0.562867 0.156620 0.729224 0.066 Uiso 1 1 calc R U . . .
H18B H 0.658390 0.111485 0.769448 0.066 Uiso 1 1 calc R U . . .
H18C H 0.646187 0.120171 0.699611 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8160(3) 0.8225(3) 0.64556(17) 0.0410(8) Uani 1 1 d . . . . .
H19A H 0.873433 0.782169 0.657565 0.061 Uiso 1 1 calc R U . . .
H19B H 0.833811 0.891990 0.644605 0.061 Uiso 1 1 calc R U . . .
H19C H 0.780581 0.802095 0.606236 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6329(2) 0.8788(2) 0.67730(15) 0.0323(7) Uani 1 1 d . . . . .
C21 C 0.6003(3) 0.9150(2) 0.61866(15) 0.0368(7) Uani 1 1 d . . . . .
H21 H 0.637656 0.906862 0.590483 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5114(3) 0.9630(3) 0.60323(17) 0.0444(8) Uani 1 1 d . . . . .
H22 H 0.489668 0.989136 0.564652 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4542(3) 0.9728(3) 0.64472(19) 0.0455(8) Uani 1 1 d . . . . .
H23 H 0.394049 1.004174 0.633737 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4872(3) 0.9356(3) 0.70252(18) 0.0414(8) Uani 1 1 d . . . . .
H24 H 0.448742 0.942081 0.730254 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5761(3) 0.8891(2) 0.71934(16) 0.0365(7) Uani 1 1 d . . . . .
H25 H 0.598211 0.864917 0.758340 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8083(3) 0.8456(3) 0.77137(16) 0.0385(7) Uani 1 1 d . . . . .
C31 C 0.8290(3) 0.9485(3) 0.7796(2) 0.0538(10) Uani 1 1 d . . . . .
H31 H 0.808867 0.993488 0.747980 0.065 Uiso 1 1 calc R U . . .
C32 C 0.8794(3) 0.9820(4) 0.8349(2) 0.0618(12) Uani 1 1 d . . . . .
H32 H 0.894481 1.049950 0.840491 0.074 Uiso 1 1 calc R U . . .
C33 C 0.9077(3) 0.9162(4) 0.8821(2) 0.0652(13) Uani 1 1 d . . . . .
H33 H 0.939916 0.940170 0.919748 0.078 Uiso 1 1 calc R U . . .
C34 C 0.8885(3) 0.8144(4) 0.8739(2) 0.0651(13) Uani 1 1 d . . . . .
H34 H 0.909400 0.769852 0.905692 0.078 Uiso 1 1 calc R U . . .
C35 C 0.8378(3) 0.7788(3) 0.81815(18) 0.0482(9) Uani 1 1 d . . . . .
H35 H 0.824022 0.710631 0.812522 0.058 Uiso 1 1 calc R U . . .
B1 B 0.5896(3) 0.3221(2) 0.63631(16) 0.0294(7) Uani 1 1 d . . . . .
H1 H 0.556440 0.243157 0.626828 0.035 Uiso 1 1 calc R U . . .
P2 P 1.01824(8) 0.74396(9) 0.55292(5) 0.0505(2) Uani 1 1 d . . . . .
F1 F 0.90376(19) 0.7431(2) 0.52961(14) 0.0667(7) Uani 1 1 d . . . . .
F2 F 1.1330(2) 0.7480(4) 0.57506(13) 0.1036(14) Uani 1 1 d . . . . .
F3 F 1.0235(3) 0.6327(2) 0.52815(16) 0.0840(9) Uani 1 1 d . . . . .
F4 F 1.0117(3) 0.8554(2) 0.57793(13) 0.0795(9) Uani 1 1 d . . . . .
F5 F 1.0094(2) 0.7010(2) 0.61624(13) 0.0746(9) Uani 1 1 d . . . . .
F6 F 1.0279(3) 0.7882(3) 0.48978(12) 0.0897(11) Uani 1 1 d . . . . .
N7 N 0.8298(5) 0.0902(4) 0.6494(3) 0.109(2) Uani 1 1 d . . . . .
C40 C 0.8591(5) 0.1667(4) 0.6618(3) 0.0795(16) Uani 1 1 d . . . . .
C41 C 0.8952(4) 0.2683(4) 0.6788(4) 0.108(3) Uani 1 1 d . . . . .
H41A H 0.939712 0.287793 0.655007 0.162 Uiso 1 1 calc R U . . .
H41B H 0.927767 0.269151 0.720693 0.162 Uiso 1 1 calc R U . . .
H41C H 0.841654 0.314467 0.671985 0.162 Uiso 1 1 calc R U . . .
N8 N 0.6860(3) 0.5767(3) 0.99017(17) 0.0579(9) Uani 1 1 d . . . . .
C42 C 0.7588(3) 0.5427(3) 0.99207(18) 0.0500(9) Uani 1 1 d . . . . .
C43 C 0.8537(5) 0.4976(5) 0.9972(3) 0.0914(19) Uani 1 1 d . . . . .
H43A H 0.848829 0.444028 0.968479 0.137 Uiso 1 1 calc R U . . .
H43B H 0.876975 0.471438 1.037122 0.137 Uiso 1 1 calc R U . . .
H43C H 0.898063 0.547656 0.989352 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S1 2.5638(8) . ?
W1 N1 2.195(3) . ?
W1 N3 2.209(3) . ?
W1 N5 2.212(2) . ?
W1 C1 1.978(3) . ?
W1 C2 2.035(4) . ?
W1 C3 2.030(4) . ?
S1 C1 1.716(3) . ?
P1 C1 1.767(3) . ?
P1 C19 1.787(3) . ?
P1 C20 1.788(3) . ?
P1 C30 1.796(4) . ?
O1 C2 1.110(4) . ?
O2 C3 1.116(5) . ?
N1 N2 1.385(4) . ?
N1 C5 1.352(4) . ?
N2 C7 1.347(4) . ?
N2 B1 1.545(4) . ?
N3 N4 1.376(3) . ?
N3 C10 1.335(4) . ?
N4 C12 1.346(4) . ?
N4 B1 1.533(4) . ?
N5 N6 1.370(4) . ?
N5 C15 1.335(4) . ?
N6 C17 1.347(4) . ?
N6 B1 1.527(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.498(5) . ?
C5 C6 1.385(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(5) . ?
C7 C8 1.503(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.502(4) . ?
C10 C11 1.393(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C12 C13 1.498(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.498(5) . ?
C15 C16 1.391(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 C18 1.497(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.396(5) . ?
C20 C25 1.395(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9300 . ?
C30 C31 1.403(5) . ?
C30 C35 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9300 . ?
B1 H1 1.1500 . ?
P2 F1 1.585(3) . ?
P2 F2 1.587(3) . ?
P2 F3 1.592(3) . ?
P2 F4 1.599(3) . ?
P2 F5 1.586(3) . ?
P2 F6 1.592(3) . ?
N7 C40 1.110(8) . ?
C40 C41 1.464(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N8 C42 1.118(6) . ?
C42 C43 1.452(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 S1 163.65(7) . . ?
N1 W1 N3 84.45(10) . . ?
N1 W1 N5 82.11(10) . . ?
N3 W1 S1 84.88(7) . . ?
N3 W1 N5 84.90(10) . . ?
N5 W1 S1 84.64(7) . . ?
C1 W1 S1 41.98(9) . . ?
C1 W1 N1 154.38(12) . . ?
C1 W1 N3 111.73(12) . . ?
C1 W1 N5 117.85(12) . . ?
C1 W1 C2 79.55(13) . . ?
C1 W1 C3 78.40(14) . . ?
C2 W1 S1 110.45(10) . . ?
C2 W1 N1 81.47(12) . . ?
C2 W1 N3 87.78(12) . . ?
C2 W1 N5 162.59(12) . . ?
C3 W1 S1 103.17(10) . . ?
C3 W1 N1 86.32(13) . . ?
C3 W1 N3 169.84(12) . . ?
C3 W1 N5 89.64(12) . . ?
C3 W1 C2 95.04(14) . . ?
C1 S1 W1 50.42(10) . . ?
C1 P1 C19 112.08(16) . . ?
C1 P1 C20 105.46(15) . . ?
C1 P1 C30 110.27(16) . . ?
C19 P1 C20 111.13(17) . . ?
C19 P1 C30 108.93(18) . . ?
C20 P1 C30 108.90(16) . . ?
N2 N1 W1 117.30(19) . . ?
C5 N1 W1 135.5(2) . . ?
C5 N1 N2 107.2(3) . . ?
N1 N2 B1 122.1(2) . . ?
C7 N2 N1 108.9(3) . . ?
C7 N2 B1 128.9(3) . . ?
N4 N3 W1 119.68(19) . . ?
C10 N3 W1 133.0(2) . . ?
C10 N3 N4 107.3(3) . . ?
N3 N4 B1 119.5(2) . . ?
C12 N4 N3 109.4(3) . . ?
C12 N4 B1 131.0(3) . . ?
N6 N5 W1 118.97(19) . . ?
C15 N5 W1 133.4(2) . . ?
C15 N5 N6 107.7(3) . . ?
N5 N6 B1 120.5(2) . . ?
C17 N6 N5 109.1(3) . . ?
C17 N6 B1 130.1(3) . . ?
S1 C1 W1 87.61(13) . . ?
S1 C1 P1 124.74(18) . . ?
P1 C1 W1 147.24(19) . . ?
O1 C2 W1 175.7(3) . . ?
O2 C3 W1 177.7(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 C6 108.9(3) . . ?
C6 C5 C4 126.9(3) . . ?
C5 C6 H6 126.6 . . ?
C7 C6 C5 106.8(3) . . ?
C7 C6 H6 126.6 . . ?
N2 C7 C6 108.3(3) . . ?
N2 C7 C8 122.9(3) . . ?
C6 C7 C8 128.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 123.3(3) . . ?
N3 C10 C11 109.3(3) . . ?
C11 C10 C9 127.4(3) . . ?
C10 C11 H11 126.9 . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
N4 C12 C11 107.8(3) . . ?
N4 C12 C13 122.7(3) . . ?
C11 C12 C13 129.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 124.1(3) . . ?
N5 C15 C16 109.0(3) . . ?
C16 C15 C14 126.8(3) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 C15 106.3(3) . . ?
C17 C16 H16 126.8 . . ?
N6 C17 C16 107.9(3) . . ?
N6 C17 C18 122.9(3) . . ?
C16 C17 C18 129.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 121.0(3) . . ?
C25 C20 P1 118.0(3) . . ?
C25 C20 C21 120.7(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C31 C30 P1 117.3(3) . . ?
C35 C30 P1 122.1(3) . . ?
C35 C30 C31 120.6(4) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.3(4) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
N2 B1 H1 109.9 . . ?
N4 B1 N2 108.7(2) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 N2 108.6(3) . . ?
N6 B1 N4 109.6(3) . . ?
N6 B1 H1 109.9 . . ?
F1 P2 F2 178.1(2) . . ?
F1 P2 F3 90.16(17) . . ?
F1 P2 F4 89.22(17) . . ?
F1 P2 F5 90.70(17) . . ?
F1 P2 F6 89.73(18) . . ?
F2 P2 F3 90.9(2) . . ?
F2 P2 F4 89.7(2) . . ?
F2 P2 F6 88.76(19) . . ?
F3 P2 F4 179.29(19) . . ?
F3 P2 F6 90.05(19) . . ?
F5 P2 F2 90.81(18) . . ?
F5 P2 F3 90.53(18) . . ?
F5 P2 F4 89.13(17) . . ?
F5 P2 F6 179.3(2) . . ?
F6 P2 F4 90.30(19) . . ?
N7 C40 C41 178.2(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 C43 177.6(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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 S1 C1 P1 174.4(3) . . . . ?
W1 N1 N2 C7 179.4(2) . . . . ?
W1 N1 N2 B1 -5.1(4) . . . . ?
W1 N1 C5 C4 0.6(6) . . . . ?
W1 N1 C5 C6 -179.3(3) . . . . ?
W1 N3 N4 C12 -178.95(19) . . . . ?
W1 N3 N4 B1 -3.4(3) . . . . ?
W1 N3 C10 C9 1.0(5) . . . . ?
W1 N3 C10 C11 179.4(2) . . . . ?
W1 N5 N6 C17 178.8(2) . . . . ?
W1 N5 N6 B1 3.9(4) . . . . ?
W1 N5 C15 C14 -0.3(6) . . . . ?
W1 N5 C15 C16 -178.8(2) . . . . ?
P1 C20 C21 C22 174.2(3) . . . . ?
P1 C20 C25 C24 -173.2(3) . . . . ?
P1 C30 C31 C32 179.6(4) . . . . ?
P1 C30 C35 C34 -179.4(3) . . . . ?
N1 N2 C7 C6 -0.1(4) . . . . ?
N1 N2 C7 C8 -179.4(3) . . . . ?
N1 N2 B1 N4 63.1(4) . . . . ?
N1 N2 B1 N6 -56.2(4) . . . . ?
N1 C5 C6 C7 0.6(4) . . . . ?
N2 N1 C5 C4 179.2(4) . . . . ?
N2 N1 C5 C6 -0.6(4) . . . . ?
N3 N4 C12 C11 -0.4(4) . . . . ?
N3 N4 C12 C13 179.3(3) . . . . ?
N3 N4 B1 N2 -56.8(4) . . . . ?
N3 N4 B1 N6 61.9(3) . . . . ?
N3 C10 C11 C12 -1.6(4) . . . . ?
N4 N3 C10 C9 -177.1(3) . . . . ?
N4 N3 C10 C11 1.3(4) . . . . ?
N5 N6 C17 C16 0.3(4) . . . . ?
N5 N6 C17 C18 179.5(3) . . . . ?
N5 N6 B1 N2 56.2(4) . . . . ?
N5 N6 B1 N4 -62.5(4) . . . . ?
N5 C15 C16 C17 0.2(4) . . . . ?
N6 N5 C15 C14 178.5(4) . . . . ?
N6 N5 C15 C16 0.0(4) . . . . ?
C1 P1 C20 C21 -103.0(3) . . . . ?
C1 P1 C20 C25 70.2(3) . . . . ?
C1 P1 C30 C31 -168.7(3) . . . . ?
C1 P1 C30 C35 10.7(4) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
C5 N1 N2 C7 0.5(4) . . . . ?
C5 N1 N2 B1 176.0(3) . . . . ?
C5 C6 C7 N2 -0.3(4) . . . . ?
C5 C6 C7 C8 178.9(4) . . . . ?
C7 N2 B1 N4 -122.3(4) . . . . ?
C7 N2 B1 N6 118.4(4) . . . . ?
C9 C10 C11 C12 176.7(3) . . . . ?
C10 N3 N4 C12 -0.6(3) . . . . ?
C10 N3 N4 B1 175.0(3) . . . . ?
C10 C11 C12 N4 1.2(4) . . . . ?
C10 C11 C12 C13 -178.4(3) . . . . ?
C12 N4 B1 N2 117.7(3) . . . . ?
C12 N4 B1 N6 -123.6(3) . . . . ?
C14 C15 C16 C17 -178.2(4) . . . . ?
C15 N5 N6 C17 -0.2(4) . . . . ?
C15 N5 N6 B1 -175.1(3) . . . . ?
C15 C16 C17 N6 -0.3(4) . . . . ?
C15 C16 C17 C18 -179.4(4) . . . . ?
C17 N6 B1 N2 -117.5(3) . . . . ?
C17 N6 B1 N4 123.8(3) . . . . ?
C19 P1 C1 W1 -15.6(4) . . . . ?
C19 P1 C1 S1 174.8(2) . . . . ?
C19 P1 C20 C21 18.7(3) . . . . ?
C19 P1 C20 C25 -168.1(3) . . . . ?
C19 P1 C30 C31 67.9(4) . . . . ?
C19 P1 C30 C35 -112.7(3) . . . . ?
C20 P1 C1 W1 105.5(4) . . . . ?
C20 P1 C1 S1 -64.2(3) . . . . ?
C20 P1 C30 C31 -53.4(4) . . . . ?
C20 P1 C30 C35 126.0(3) . . . . ?
C20 C21 C22 C23 -1.8(5) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C20 -0.7(5) . . . . ?
C25 C20 C21 C22 1.2(5) . . . . ?
C30 P1 C1 W1 -137.1(3) . . . . ?
C30 P1 C1 S1 53.2(3) . . . . ?
C30 P1 C20 C21 138.7(3) . . . . ?
C30 P1 C20 C25 -48.1(3) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C31 C30 C35 C34 0.0(6) . . . . ?
C31 C32 C33 C34 2.1(7) . . . . ?
C32 C33 C34 C35 -1.9(7) . . . . ?
C33 C34 C35 C30 0.8(7) . . . . ?
C35 C30 C31 C32 0.2(7) . . . . ?
B1 N2 C7 C6 -175.2(3) . . . . ?
B1 N2 C7 C8 5.5(6) . . . . ?
B1 N4 C12 C11 -175.3(3) . . . . ?
B1 N4 C12 C13 4.3(5) . . . . ?
B1 N6 C17 C16 174.6(3) . . . . ?
B1 N6 C17 C18 -6.3(5) . . . . ?


_ins_header                      
;
TITL LB068_faces in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  14.170981  13.295752  22.833001  90.0000 103.4525  90.0000
ZERR    4.00   0.000209   0.000140   0.000325   0.0000   0.0014   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O F P S W
UNIT 140.00 164.00 4.00 32.00 8.00 24.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.770



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O, MeCN'
