# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_DSN040621
_database_code_depnum_ccdc_archive 'CCDC 2115061'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H48 B2 F24 N2 P4 W'
_chemical_formula_sum            'C82 H48 B2 F24 N2 P4 W'
_chemical_formula_weight         1846.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6255(5)
_cell_length_b                   28.1927(11)
_cell_length_c                   22.8261(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.7610(10)
_cell_angle_gamma                90
_cell_volume                     8584.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.16

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_T_max  0.7456

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            192193
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.163
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14618
_reflns_number_gt                12352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+17.4798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14618
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5918(3) 0.33855(15) 0.86094(19) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.5468(4) 0.37818(15) 0.8787(2) 0.0417(11) Uani 1 1 d . . . . .
H2 H 0.486040 0.389549 0.854730 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5888(4) 0.40166(17) 0.9308(2) 0.0490(12) Uani 1 1 d . . . . .
H3 H 0.556547 0.428792 0.942828 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6772(4) 0.38577(19) 0.9653(2) 0.0567(14) Uani 1 1 d . . . . .
H4 H 0.705520 0.401617 1.001512 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7250(4) 0.3471(2) 0.9475(2) 0.0588(14) Uani 1 1 d . . . . .
H5 H 0.787071 0.336636 0.970885 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6826(3) 0.32339(17) 0.8959(2) 0.0466(12) Uani 1 1 d . . . . .
H6 H 0.715419 0.296455 0.883831 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5460(4) 0.24405(16) 0.8264(2) 0.0455(12) Uani 1 1 d . . . . .
C8 C 0.5242(4) 0.23616(19) 0.8821(3) 0.0593(15) Uani 1 1 d . . . . .
H8 H 0.504955 0.262068 0.903889 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5300(6) 0.1909(3) 0.9069(4) 0.099(3) Uani 1 1 d . . . . .
H9 H 0.514468 0.185877 0.945160 0.119 Uiso 1 1 calc R U . . .
C10 C 0.5582(8) 0.1538(3) 0.8759(5) 0.141(5) Uani 1 1 d . . . . .
H10 H 0.562738 0.122972 0.892962 0.169 Uiso 1 1 calc R U . . .
C11 C 0.5795(8) 0.1602(3) 0.8218(5) 0.137(5) Uani 1 1 d . . . . .
H11 H 0.598735 0.133940 0.800683 0.164 Uiso 1 1 calc R U . . .
C12 C 0.5736(6) 0.2059(2) 0.7959(3) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.588640 0.210199 0.757405 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6238(3) 0.3074(2) 0.7452(2) 0.0589(15) Uani 1 1 d . . . . .
H13A H 0.671222 0.333615 0.758969 0.071 Uiso 1 1 calc R U . . .
H13B H 0.662852 0.277549 0.749396 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5799(4) 0.31476(19) 0.6810(2) 0.0475(12) Uani 1 1 d . . . . .
H14A H 0.621099 0.297460 0.656920 0.057 Uiso 1 1 calc R U . . .
H14B H 0.583548 0.348938 0.671727 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3369(4) 0.28846(18) 0.5418(2) 0.0460(12) Uani 1 1 d . . . . .
H15 H 0.307025 0.261891 0.556831 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3019(4) 0.3029(2) 0.4835(2) 0.0570(14) Uani 1 1 d . . . . .
H16 H 0.247638 0.286621 0.458882 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3459(5) 0.3409(2) 0.4613(2) 0.0590(15) Uani 1 1 d . . . . .
H17 H 0.321411 0.351158 0.421327 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4249(5) 0.36387(18) 0.4964(2) 0.0596(15) Uani 1 1 d . . . . .
H18 H 0.455905 0.389639 0.480414 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4601(4) 0.34986(16) 0.5553(2) 0.0451(11) Uani 1 1 d . . . . .
H19 H 0.514928 0.366095 0.579437 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4496(3) 0.23079(15) 0.65103(19) 0.0387(10) Uani 1 1 d . . . . .
C21 C 0.5272(4) 0.20739(18) 0.6324(2) 0.0582(14) Uani 1 1 d . . . . .
H21 H 0.582948 0.224846 0.624897 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5240(6) 0.1592(2) 0.6249(3) 0.078(2) Uani 1 1 d . . . . .
H22 H 0.577869 0.143364 0.612580 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4434(6) 0.1338(2) 0.6350(3) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.441043 0.100506 0.628727 0.098 Uiso 1 1 calc R U . . .
C24 C 0.3650(5) 0.15649(19) 0.6544(3) 0.0684(16) Uani 1 1 d . . . . .
H24 H 0.309480 0.138851 0.661950 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3693(4) 0.20511(16) 0.6624(2) 0.0482(12) Uani 1 1 d . . . . .
H25 H 0.316544 0.220977 0.675935 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5191(3) 0.49085(13) 0.66379(18) 0.0300(9) Uani 1 1 d . . . . .
C28 C 0.6003(3) 0.52104(14) 0.68959(18) 0.0343(10) Uani 1 1 d . . . . .
C29 C 0.6691(4) 0.53084(16) 0.6543(2) 0.0417(11) Uani 1 1 d . . . . .
C30 C 0.6648(4) 0.51402(17) 0.5976(2) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.5857(4) 0.48574(16) 0.57236(19) 0.0400(10) Uani 1 1 d . . . . .
C32 C 0.5154(3) 0.47557(14) 0.60574(18) 0.0344(10) Uani 1 1 d . . . . .
C34 C 0.5340(3) 0.53813(14) 0.79468(18) 0.0333(10) Uani 1 1 d . . . . .
C35 C 0.4419(3) 0.55886(14) 0.77131(18) 0.0335(10) Uani 1 1 d . . . . .
C36 C 0.3643(4) 0.56232(15) 0.8002(2) 0.0420(11) Uani 1 1 d . . . . .
C37 C 0.3743(4) 0.54512(17) 0.8574(2) 0.0460(12) Uani 1 1 d . . . . .
C38 C 0.4642(4) 0.52529(16) 0.88384(19) 0.0417(11) Uani 1 1 d . . . . .
C39 C 0.5418(3) 0.52204(15) 0.85332(19) 0.0376(10) Uani 1 1 d . . . . .
C40 C 0.7308(3) 0.51467(15) 0.78812(18) 0.0362(10) Uani 1 1 d . . . . .
C41 C 0.8276(4) 0.53243(16) 0.7989(2) 0.0440(11) Uani 1 1 d . . . . .
C42 C 0.9129(4) 0.50488(18) 0.8143(2) 0.0494(12) Uani 1 1 d . . . . .
C43 C 0.9043(4) 0.45677(18) 0.8195(2) 0.0514(13) Uani 1 1 d . . . . .
C44 C 0.8104(4) 0.43713(17) 0.8090(2) 0.0486(12) Uani 1 1 d . . . . .
C45 C 0.7278(3) 0.46584(16) 0.79455(19) 0.0412(11) Uani 1 1 d . . . . .
C46 C 0.6410(3) 0.60196(15) 0.75927(19) 0.0376(10) Uani 1 1 d . . . . .
C47 C 0.6128(4) 0.63276(16) 0.7116(2) 0.0448(11) Uani 1 1 d . . . . .
C48 C 0.6243(4) 0.68182(17) 0.7172(3) 0.0541(13) Uani 1 1 d . . . . .
C49 C 0.6598(4) 0.70141(16) 0.7719(3) 0.0537(13) Uani 1 1 d . . . . .
C50 C 0.6853(4) 0.67287(17) 0.8200(2) 0.0473(12) Uani 1 1 d . . . . .
C51 C 0.6752(3) 0.62462(16) 0.8133(2) 0.0405(11) Uani 1 1 d . . . . .
C52 C 0.3213(3) 0.48834(14) 0.68155(18) 0.0329(9) Uani 1 1 d . . . . .
C53 C 0.2803(4) 0.51882(16) 0.6347(2) 0.0415(11) Uani 1 1 d . . . . .
C54 C 0.1823(4) 0.53270(19) 0.6230(2) 0.0561(14) Uani 1 1 d . . . . .
C55 C 0.1183(4) 0.5174(2) 0.6568(3) 0.0665(16) Uani 1 1 d . . . . .
C56 C 0.1542(4) 0.48816(18) 0.7054(3) 0.0613(15) Uani 1 1 d . . . . .
C57 C 0.2538(4) 0.47523(15) 0.7162(2) 0.0430(11) Uani 1 1 d . . . . .
C58 C 0.2024(4) 0.42329(16) 0.5469(2) 0.0433(11) Uani 1 1 d . . . . .
H58 H 0.253922 0.438087 0.530995 0.052 Uiso 1 1 calc R U . . .
C59 C 0.1038(4) 0.43207(19) 0.5222(2) 0.0558(14) Uani 1 1 d . . . . .
H59 H 0.087060 0.452837 0.488872 0.067 Uiso 1 1 calc R U . . .
C60 C 0.0293(4) 0.4111(2) 0.5452(3) 0.0700(17) Uani 1 1 d . . . . .
H60 H -0.038883 0.417505 0.527935 0.084 Uiso 1 1 calc R U . . .
C61 C 0.0527(4) 0.3805(2) 0.5936(2) 0.0572(14) Uani 1 1 d . . . . .
H61 H 0.000649 0.366069 0.609458 0.069 Uiso 1 1 calc R U . . .
C62 C 0.2429(3) 0.27038(14) 0.82723(18) 0.0321(9) Uani 1 1 d . . . . .
C63 C 0.2957(3) 0.23769(15) 0.8016(2) 0.0405(11) Uani 1 1 d . . . . .
H63 H 0.346277 0.248590 0.781711 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2782(4) 0.18958(17) 0.8036(2) 0.0495(12) Uani 1 1 d . . . . .
H64 H 0.315472 0.167618 0.785253 0.059 Uiso 1 1 calc R U . . .
C65 C 0.2047(4) 0.17424(18) 0.8330(3) 0.0580(14) Uani 1 1 d . . . . .
H65 H 0.192053 0.141254 0.835659 0.070 Uiso 1 1 calc R U . . .
C66 C 0.1495(4) 0.20647(19) 0.8585(3) 0.0582(14) Uani 1 1 d . . . . .
H66 H 0.098906 0.195519 0.878340 0.070 Uiso 1 1 calc R U . . .
C67 C 0.1675(4) 0.25460(16) 0.8553(2) 0.0440(11) Uani 1 1 d . . . . .
H67 H 0.128522 0.276736 0.872164 0.053 Uiso 1 1 calc R U . . .
C68 C 0.3080(3) 0.35629(16) 0.89271(19) 0.0386(10) Uani 1 1 d . . . . .
C69 C 0.2992(4) 0.40484(18) 0.9032(2) 0.0517(13) Uani 1 1 d . . . . .
H69 H 0.273414 0.425599 0.870969 0.062 Uiso 1 1 calc R U . . .
C70 C 0.3282(5) 0.4227(2) 0.9610(3) 0.0647(17) Uani 1 1 d . . . . .
H70 H 0.322115 0.455621 0.968226 0.078 Uiso 1 1 calc R U . . .
C71 C 0.3654(4) 0.3929(2) 1.0074(3) 0.0674(17) Uani 1 1 d . . . . .
H71 H 0.385504 0.405361 1.046700 0.081 Uiso 1 1 calc R U . . .
C72 C 0.3740(4) 0.3451(2) 0.9980(2) 0.0644(16) Uani 1 1 d . . . . .
H72 H 0.398955 0.324587 1.030657 0.077 Uiso 1 1 calc R U . . .
C73 C 0.3462(4) 0.32688(18) 0.9406(2) 0.0454(11) Uani 1 1 d . . . . .
H73 H 0.353329 0.293901 0.933988 0.054 Uiso 1 1 calc R U . . .
C74 C 0.1334(3) 0.27247(15) 0.6471(2) 0.0367(10) Uani 1 1 d . . . . .
C75 C 0.1098(3) 0.23545(17) 0.6825(2) 0.0481(12) Uani 1 1 d . . . . .
H75 H 0.110906 0.240841 0.723707 0.058 Uiso 1 1 calc R U . . .
C76 C 0.0851(4) 0.19129(19) 0.6584(3) 0.0644(16) Uani 1 1 d . . . . .
H76 H 0.069363 0.166506 0.683140 0.077 Uiso 1 1 calc R U . . .
C77 C 0.0829(5) 0.1828(2) 0.5999(3) 0.0731(19) Uani 1 1 d . . . . .
H77 H 0.067980 0.151818 0.584059 0.088 Uiso 1 1 calc R U . . .
C78 C 0.1023(4) 0.2188(2) 0.5631(3) 0.0675(16) Uani 1 1 d . . . . .
H78 H 0.098581 0.213083 0.521673 0.081 Uiso 1 1 calc R U . . .
C79 C 0.1273(4) 0.26349(18) 0.5869(2) 0.0498(12) Uani 1 1 d . . . . .
H79 H 0.140331 0.288336 0.561399 0.060 Uiso 1 1 calc R U . . .
C95 C 0.1473(3) 0.36031(16) 0.7920(2) 0.0381(10) Uani 1 1 d . . . . .
H95A H 0.104441 0.353240 0.821051 0.046 Uiso 1 1 calc R U . . .
H95B H 0.155263 0.395159 0.790351 0.046 Uiso 1 1 calc R U . . .
C96 C 0.0967(3) 0.34228(18) 0.7307(2) 0.0416(11) Uani 1 1 d . . . . .
H96A H 0.048228 0.366472 0.711118 0.050 Uiso 1 1 calc R U . . .
H96B H 0.058337 0.313248 0.735737 0.050 Uiso 1 1 calc R U . . .
C97 C 0.1530(3) 0.37081(15) 0.61912(19) 0.0359(10) Uani 1 1 d . . . . .
C98 C 0.2269(3) 0.39270(15) 0.59539(18) 0.0341(9) Uani 1 1 d . . . . .
H98 H 0.295396 0.386733 0.612465 0.041 Uiso 1 1 calc R U . . .
C99 C 0.4155(3) 0.31226(15) 0.57890(19) 0.0363(10) Uani 1 1 d . . . . .
N1 N 0.4064(2) 0.38383(11) 0.72274(14) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.4500(3) 0.42052(11) 0.71115(15) 0.0323(8) Uani 1 1 d . . . . .
F1 F 0.7491(2) 0.55951(10) 0.67545(12) 0.0557(7) Uani 1 1 d . . . . .
F2 F 0.4362(2) 0.44896(9) 0.57853(11) 0.0463(6) Uani 1 1 d . . . . .
F3 F 0.5792(2) 0.46832(10) 0.51657(11) 0.0562(7) Uani 1 1 d . . . . .
F4 F 0.7367(2) 0.52497(12) 0.56684(13) 0.0657(9) Uani 1 1 d . . . . .
F5 F 0.2766(2) 0.58239(10) 0.77326(13) 0.0581(8) Uani 1 1 d . . . . .
F6 F 0.2989(2) 0.54802(12) 0.88694(14) 0.0688(9) Uani 1 1 d . . . . .
F7 F 0.4780(2) 0.51040(11) 0.94130(11) 0.0597(8) Uani 1 1 d . . . . .
F8 F 0.6274(2) 0.50378(10) 0.88427(11) 0.0502(7) Uani 1 1 d . . . . .
F9 F 0.4279(2) 0.57885(8) 0.71654(10) 0.0420(6) Uani 1 1 d . . . . .
F10 F 1.0043(2) 0.52479(11) 0.82431(17) 0.0707(9) Uani 1 1 d . . . . .
F11 F 0.8010(2) 0.38960(10) 0.81265(16) 0.0680(9) Uani 1 1 d . . . . .
F12 F 0.63780(19) 0.44366(9) 0.78439(12) 0.0480(7) Uani 1 1 d . . . . .
F13 F 0.9865(2) 0.42957(11) 0.83357(18) 0.0768(10) Uani 1 1 d . . . . .
F14 F 0.8457(2) 0.57918(9) 0.79372(13) 0.0524(7) Uani 1 1 d . . . . .
F15 F 0.5731(2) 0.61734(9) 0.65621(12) 0.0574(8) Uani 1 1 d . . . . .
F16 F 0.5975(3) 0.70950(10) 0.66838(15) 0.0787(10) Uani 1 1 d . . . . .
F17 F 0.6693(3) 0.74911(10) 0.77679(17) 0.0815(10) Uani 1 1 d . . . . .
F18 F 0.7199(3) 0.69182(11) 0.87487(14) 0.0681(9) Uani 1 1 d . . . . .
F19 F 0.7036(2) 0.59841(9) 0.86369(11) 0.0513(7) Uani 1 1 d . . . . .
F20 F 0.3371(2) 0.53528(10) 0.59765(12) 0.0576(8) Uani 1 1 d . . . . .
F21 F 0.0942(3) 0.47318(13) 0.7408(2) 0.1074(16) Uani 1 1 d . . . . .
F22 F 0.2872(2) 0.44874(9) 0.76635(13) 0.0596(8) Uani 1 1 d . . . . .
F23 F 0.0219(3) 0.52982(15) 0.6453(2) 0.1111(15) Uani 1 1 d . . . . .
F24 F 0.1464(3) 0.56127(14) 0.57626(16) 0.0895(12) Uani 1 1 d . . . . .
P1 P 0.53226(8) 0.30437(4) 0.79499(5) 0.0300(2) Uani 1 1 d . . . . .
P2 P 0.44857(8) 0.29506(4) 0.65789(5) 0.0312(2) Uani 1 1 d . . . . .
P3 P 0.18541(8) 0.32848(4) 0.68049(5) 0.0292(2) Uani 1 1 d . . . . .
P4 P 0.27096(8) 0.33277(4) 0.81744(5) 0.0291(2) Uani 1 1 d . . . . .
W1 W 0.36469(2) 0.32546(2) 0.73628(2) 0.02334(6) Uani 1 1 d . . . . .
B1 B 0.4310(4) 0.46707(16) 0.69064(19) 0.0300(10) Uani 1 1 d . . . . .
B2 B 0.6266(4) 0.54310(17) 0.7579(2) 0.0353(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(6) . ?
C1 C6 1.395(6) . ?
C1 P1 1.832(4) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.376(7) . ?
C7 C8 1.381(7) . ?
C7 P1 1.840(5) . ?
C8 C9 1.393(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.338(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.480(7) . ?
C13 P1 1.853(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 P2 1.845(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.379(7) . ?
C15 C99 1.394(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 C99 1.385(6) . ?
C19 H19 0.9500 . ?
C20 C25 1.380(7) . ?
C20 C21 1.384(6) . ?
C20 P2 1.819(4) . ?
C21 C22 1.368(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C32 1.384(6) . ?
C27 C28 1.425(6) . ?
C27 B1 1.601(6) . ?
C28 C29 1.383(6) . ?
C28 B2 1.649(6) . ?
C29 F1 1.364(5) . ?
C29 C30 1.369(6) . ?
C30 F4 1.351(5) . ?
C30 C31 1.370(7) . ?
C31 F3 1.351(5) . ?
C31 C32 1.370(6) . ?
C32 F2 1.356(5) . ?
C34 C35 1.389(6) . ?
C34 C39 1.397(6) . ?
C34 B2 1.657(6) . ?
C35 F9 1.349(5) . ?
C35 C36 1.358(6) . ?
C36 F5 1.351(5) . ?
C36 C37 1.375(7) . ?
C37 F6 1.341(5) . ?
C37 C38 1.369(7) . ?
C38 F7 1.353(5) . ?
C38 C39 1.383(6) . ?
C39 F8 1.337(5) . ?
C40 C41 1.385(6) . ?
C40 C45 1.386(6) . ?
C40 B2 1.654(7) . ?
C41 F14 1.351(5) . ?
C41 C42 1.383(7) . ?
C42 F10 1.342(5) . ?
C42 C43 1.369(7) . ?
C43 F13 1.342(6) . ?
C43 C44 1.369(7) . ?
C44 F11 1.350(5) . ?
C44 C45 1.371(7) . ?
C45 F12 1.354(5) . ?
C46 C51 1.384(6) . ?
C46 C47 1.384(6) . ?
C46 B2 1.671(6) . ?
C47 F15 1.342(5) . ?
C47 C48 1.395(6) . ?
C48 F16 1.349(6) . ?
C48 C49 1.360(7) . ?
C49 C50 1.347(7) . ?
C49 F17 1.353(5) . ?
C50 F18 1.356(5) . ?
C50 C51 1.372(6) . ?
C51 F19 1.355(5) . ?
C52 C57 1.380(6) . ?
C52 C53 1.396(6) . ?
C52 B1 1.585(6) . ?
C53 F20 1.341(5) . ?
C53 C54 1.365(7) . ?
C54 F24 1.346(6) . ?
C54 C55 1.349(8) . ?
C55 F23 1.332(6) . ?
C55 C56 1.388(8) . ?
C56 F21 1.330(6) . ?
C56 C57 1.378(7) . ?
C57 F22 1.365(5) . ?
C58 C59 1.370(7) . ?
C58 C98 1.389(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(7) . ?
C60 H60 0.9500 . ?
C61 C97 1.399(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.372(6) . ?
C62 C67 1.390(6) . ?
C62 P4 1.823(4) . ?
C63 C64 1.380(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.386(7) . ?
C68 C69 1.399(7) . ?
C68 P4 1.815(4) . ?
C69 C70 1.392(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.386(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.384(7) . ?
C74 C75 1.397(6) . ?
C74 P3 1.832(4) . ?
C75 C76 1.375(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.352(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.386(7) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C95 C96 1.516(6) . ?
C95 P4 1.838(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 P3 1.869(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.382(6) . ?
C97 P3 1.825(4) . ?
C98 H98 0.9500 . ?
C99 P2 1.833(4) . ?
N1 N2 1.248(4) . ?
N1 W1 1.788(3) . ?
N2 B1 1.400(5) . ?
P1 W1 2.4729(11) . ?
P2 W1 2.4648(10) . ?
P3 W1 2.5156(10) . ?
P4 W1 2.4639(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.5(4) . . ?
C2 C1 P1 121.3(3) . . ?
C6 C1 P1 120.1(3) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 118.2(5) . . ?
C12 C7 P1 122.8(5) . . ?
C8 C7 P1 119.0(4) . . ?
C7 C8 C9 121.1(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.5(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.9(8) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 115.3(3) . . ?
C14 C13 H13A 108.4 . . ?
P1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
P1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 P2 114.4(3) . . ?
C13 C14 H14A 108.7 . . ?
P2 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
P2 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C99 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C99 C15 H15 119.5 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C99 C19 C18 120.1(5) . . ?
C99 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C25 C20 C21 119.5(4) . . ?
C25 C20 P2 119.1(3) . . ?
C21 C20 P2 121.4(4) . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C20 C25 C24 120.6(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C32 C27 C28 117.0(4) . . ?
C32 C27 B1 110.6(3) . . ?
C28 C27 B1 132.2(4) . . ?
C29 C28 C27 116.1(4) . . ?
C29 C28 B2 115.7(4) . . ?
C27 C28 B2 128.1(4) . . ?
F1 C29 C30 114.7(4) . . ?
F1 C29 C28 119.9(4) . . ?
C30 C29 C28 125.4(4) . . ?
F4 C30 C29 121.1(4) . . ?
F4 C30 C31 120.5(4) . . ?
C29 C30 C31 118.5(4) . . ?
F3 C31 C30 120.1(4) . . ?
F3 C31 C32 122.0(4) . . ?
C30 C31 C32 117.9(4) . . ?
F2 C32 C31 116.2(4) . . ?
F2 C32 C27 118.7(4) . . ?
C31 C32 C27 125.0(4) . . ?
C35 C34 C39 113.0(4) . . ?
C35 C34 B2 119.4(4) . . ?
C39 C34 B2 126.6(4) . . ?
F9 C35 C36 116.2(4) . . ?
F9 C35 C34 118.6(4) . . ?
C36 C35 C34 125.2(4) . . ?
F5 C36 C35 120.9(4) . . ?
F5 C36 C37 119.1(4) . . ?
C35 C36 C37 120.0(4) . . ?
F6 C37 C38 120.7(4) . . ?
F6 C37 C36 121.3(5) . . ?
C38 C37 C36 118.0(4) . . ?
F7 C38 C37 119.3(4) . . ?
F7 C38 C39 119.9(4) . . ?
C37 C38 C39 120.8(4) . . ?
F8 C39 C38 115.7(4) . . ?
F8 C39 C34 121.3(4) . . ?
C38 C39 C34 123.0(4) . . ?
C41 C40 C45 112.8(4) . . ?
C41 C40 B2 127.2(4) . . ?
C45 C40 B2 119.0(4) . . ?
F14 C41 C42 114.3(4) . . ?
F14 C41 C40 121.4(4) . . ?
C42 C41 C40 124.3(4) . . ?
F10 C42 C43 119.5(5) . . ?
F10 C42 C41 120.7(4) . . ?
C43 C42 C41 119.7(5) . . ?
F13 C43 C42 120.3(5) . . ?
F13 C43 C44 121.0(5) . . ?
C42 C43 C44 118.6(5) . . ?
F11 C44 C43 119.2(4) . . ?
F11 C44 C45 121.1(4) . . ?
C43 C44 C45 119.7(4) . . ?
F12 C45 C44 116.1(4) . . ?
F12 C45 C40 119.1(4) . . ?
C44 C45 C40 124.8(4) . . ?
C51 C46 C47 113.6(4) . . ?
C51 C46 B2 119.5(4) . . ?
C47 C46 B2 126.6(4) . . ?
F15 C47 C46 122.1(4) . . ?
F15 C47 C48 115.1(4) . . ?
C46 C47 C48 122.8(5) . . ?
F16 C48 C49 120.6(4) . . ?
F16 C48 C47 119.4(5) . . ?
C49 C48 C47 120.0(5) . . ?
C50 C49 F17 121.5(5) . . ?
C50 C49 C48 119.3(4) . . ?
F17 C49 C48 119.3(5) . . ?
C49 C50 F18 120.0(4) . . ?
C49 C50 C51 119.9(4) . . ?
F18 C50 C51 120.0(4) . . ?
F19 C51 C50 116.3(4) . . ?
F19 C51 C46 119.4(4) . . ?
C50 C51 C46 124.3(4) . . ?
C57 C52 C53 113.2(4) . . ?
C57 C52 B1 123.0(4) . . ?
C53 C52 B1 123.5(4) . . ?
F20 C53 C54 116.3(4) . . ?
F20 C53 C52 120.3(4) . . ?
C54 C53 C52 123.4(4) . . ?
F24 C54 C55 118.1(5) . . ?
F24 C54 C53 120.7(5) . . ?
C55 C54 C53 121.1(5) . . ?
F23 C55 C54 122.0(6) . . ?
F23 C55 C56 119.2(5) . . ?
C54 C55 C56 118.9(5) . . ?
F21 C56 C57 120.8(5) . . ?
F21 C56 C55 120.9(5) . . ?
C57 C56 C55 118.3(5) . . ?
F22 C57 C56 116.3(4) . . ?
F22 C57 C52 118.7(4) . . ?
C56 C57 C52 125.0(5) . . ?
C59 C58 C98 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C98 C58 H58 120.1 . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 120.5(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C97 119.9(5) . . ?
C60 C61 H61 120.0 . . ?
C97 C61 H61 120.0 . . ?
C63 C62 C67 118.9(4) . . ?
C63 C62 P4 117.0(3) . . ?
C67 C62 P4 123.9(3) . . ?
C62 C63 C64 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
C63 C64 C65 118.0(5) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.3(5) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C62 119.6(5) . . ?
C66 C67 H67 120.2 . . ?
C62 C67 H67 120.2 . . ?
C73 C68 C69 118.8(4) . . ?
C73 C68 P4 121.0(4) . . ?
C69 C68 P4 120.2(4) . . ?
C70 C69 C68 119.9(5) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C71 C70 C69 120.1(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 120.8(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.7(6) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C68 C73 C72 120.7(5) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C79 C74 C75 117.6(4) . . ?
C79 C74 P3 120.7(4) . . ?
C75 C74 P3 121.2(4) . . ?
C76 C75 C74 120.8(5) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C77 C76 C75 120.7(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 120.2(5) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C77 C78 C79 119.6(6) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C74 C79 C78 121.0(5) . . ?
C74 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C96 C95 P4 111.5(3) . . ?
C96 C95 H95A 109.3 . . ?
P4 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
P4 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 P3 113.9(3) . . ?
C95 C96 H96A 108.8 . . ?
P3 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
P3 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C98 C97 C61 118.6(4) . . ?
C98 C97 P3 120.8(3) . . ?
C61 C97 P3 120.6(3) . . ?
C97 C98 C58 120.9(4) . . ?
C97 C98 H98 119.5 . . ?
C58 C98 H98 119.5 . . ?
C19 C99 C15 118.4(4) . . ?
C19 C99 P2 123.1(4) . . ?
C15 C99 P2 118.4(3) . . ?
N2 N1 W1 168.9(3) . . ?
N1 N2 B1 141.7(4) . . ?
C1 P1 C7 100.0(2) . . ?
C1 P1 C13 103.8(2) . . ?
C7 P1 C13 104.7(3) . . ?
C1 P1 W1 121.62(14) . . ?
C7 P1 W1 116.27(15) . . ?
C13 P1 W1 108.59(17) . . ?
C20 P2 C99 100.6(2) . . ?
C20 P2 C14 107.5(2) . . ?
C99 P2 C14 103.4(2) . . ?
C20 P2 W1 114.94(14) . . ?
C99 P2 W1 124.38(14) . . ?
C14 P2 W1 104.73(16) . . ?
C97 P3 C74 103.4(2) . . ?
C97 P3 C96 104.4(2) . . ?
C74 P3 C96 101.0(2) . . ?
C97 P3 W1 117.95(14) . . ?
C74 P3 W1 115.77(14) . . ?
C96 P3 W1 112.31(15) . . ?
C68 P4 C62 105.2(2) . . ?
C68 P4 C95 101.9(2) . . ?
C62 P4 C95 104.2(2) . . ?
C68 P4 W1 130.96(14) . . ?
C62 P4 W1 99.50(14) . . ?
C95 P4 W1 112.30(14) . . ?
N1 W1 P4 106.53(10) . . ?
N1 W1 P2 89.08(10) . . ?
P4 W1 P2 164.37(3) . . ?
N1 W1 P1 91.39(10) . . ?
P4 W1 P1 100.10(4) . . ?
P2 W1 P1 78.25(4) . . ?
N1 W1 P3 101.03(10) . . ?
P4 W1 P3 77.24(3) . . ?
P2 W1 P3 100.98(4) . . ?
P1 W1 P3 167.56(4) . . ?
N2 B1 C52 120.2(4) . . ?
N2 B1 C27 114.8(4) . . ?
C52 B1 C27 123.5(3) . . ?
C28 B2 C40 102.3(4) . . ?
C28 B2 C34 114.0(4) . . ?
C40 B2 C34 115.1(3) . . ?
C28 B2 C46 113.2(3) . . ?
C40 B2 C46 112.7(4) . . ?
C34 B2 C46 100.0(3) . . ?

_refine_diff_density_max         1.866
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.082






_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_David091020
_database_code_depnum_ccdc_archive 'CCDC 2115063'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 B2 F24 N4 P4 W, C7 H8, 0.5(C6 H6)'
_chemical_formula_sum            'C60 H59 B2 F24 N4 P4 W'
_chemical_formula_weight         1621.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   12.833(3)
_cell_length_b                   24.785(5)
_cell_length_c                   19.899(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.015(7)
_cell_angle_gamma                90.00
_cell_volume                     6328(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      31.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04


_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3228
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7462

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0

_diffrn_reflns_number            123377
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12923
_reflns_number_gt                10276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+57.6057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12923
_refine_ls_number_parameters     829
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.6577(8) 0.7909(4) 0.3730(5) 0.050(2) Uani 1 1 d . . .
H8A H 0.6232 0.8238 0.3900 0.060 Uiso 1 1 calc R . .
H8B H 0.6684 0.7662 0.4117 0.060 Uiso 1 1 calc R . .
C9 C 0.7624(9) 0.8064(5) 0.3467(6) 0.072(3) Uani 1 1 d . . .
H9A H 0.8027 0.7738 0.3372 0.108 Uiso 1 1 calc R . .
H9B H 0.7998 0.8282 0.3804 0.108 Uiso 1 1 calc R . .
H9C H 0.7531 0.8274 0.3053 0.108 Uiso 1 1 calc R . .
C10 C 0.4621(8) 0.7340(5) 0.3638(5) 0.062(3) Uani 1 1 d . . .
H10A H 0.3983 0.7320 0.3351 0.074 Uiso 1 1 calc R . .
H10B H 0.4790 0.6967 0.3780 0.074 Uiso 1 1 calc R . .
C11 C 0.4355(9) 0.7650(4) 0.4251(5) 0.059(3) Uani 1 1 d . . .
H11A H 0.4946 0.7642 0.4569 0.089 Uiso 1 1 calc R . .
H11B H 0.3744 0.7487 0.4460 0.089 Uiso 1 1 calc R . .
H11C H 0.4198 0.8024 0.4128 0.089 Uiso 1 1 calc R . .
C12 C 0.5190(7) 0.8179(3) 0.2665(5) 0.049(2) Uani 1 1 d . C .
H12A H 0.4713 0.8379 0.2961 0.058 Uiso 1 1 calc R . .
H12B H 0.5784 0.8418 0.2562 0.058 Uiso 1 1 calc R . .
C13 C 0.4611(7) 0.8031(3) 0.2009(4) 0.042(2) Uani 1 1 d . C .
H13A H 0.4455 0.8362 0.1747 0.051 Uiso 1 1 calc R . .
H13B H 0.3944 0.7851 0.2111 0.051 Uiso 1 1 calc R . .
C14 C 0.6333(7) 0.8067(3) 0.1133(5) 0.045(2) Uani 1 1 d . . .
H14A H 0.5914 0.8377 0.0969 0.054 Uiso 1 1 calc R . .
H14B H 0.6808 0.8204 0.1492 0.054 Uiso 1 1 calc R . .
C15 C 0.6985(9) 0.7872(5) 0.0566(6) 0.070(3) Uani 1 1 d . . .
H15A H 0.7441 0.7580 0.0726 0.105 Uiso 1 1 calc R . .
H15B H 0.7410 0.8170 0.0400 0.105 Uiso 1 1 calc R . .
H15C H 0.6530 0.7738 0.0203 0.105 Uiso 1 1 calc R . .
C16 C 0.4627(8) 0.7359(3) 0.0798(4) 0.045(2) Uani 1 1 d . . .
H16A H 0.5090 0.7215 0.0448 0.054 Uiso 1 1 calc R . .
H16B H 0.4182 0.7057 0.0948 0.054 Uiso 1 1 calc R . .
C17 C 0.3925(9) 0.7784(5) 0.0475(5) 0.066(3) Uani 1 1 d . . .
H17A H 0.3368 0.7879 0.0785 0.099 Uiso 1 1 calc R . .
H17B H 0.3618 0.7641 0.0057 0.099 Uiso 1 1 calc R . .
H17C H 0.4336 0.8107 0.0376 0.099 Uiso 1 1 calc R . .
C18 C 0.5754(7) 0.5984(3) 0.0881(4) 0.0332(18) Uani 1 1 d . C .
H18A H 0.5171 0.5872 0.1169 0.040 Uiso 1 1 calc R . .
H18B H 0.5503 0.6290 0.0602 0.040 Uiso 1 1 calc R . .
C19 C 0.3181(6) 0.5389(3) 0.3027(4) 0.0280(16) Uani 1 1 d . B .
C20 C 0.3572(7) 0.5288(3) 0.3673(4) 0.0343(19) Uani 1 1 d . . .
C21 C 0.3482(7) 0.4809(4) 0.4011(4) 0.041(2) Uani 1 1 d . . .
C22 C 0.2964(8) 0.4392(3) 0.3683(4) 0.043(2) Uani 1 1 d . . .
C23 C 0.2598(6) 0.4470(3) 0.3043(4) 0.0293(17) Uani 1 1 d . . .
C24 C 0.2682(6) 0.4958(3) 0.2687(3) 0.0232(15) Uani 1 1 d . . .
B2 B 0.2247(6) 0.4935(3) 0.1901(4) 0.0202(16) Uani 1 1 d . . .
C26 C 0.3058(5) 0.4488(2) 0.1549(3) 0.0191(14) Uani 1 1 d . . .
C27 C 0.2781(6) 0.3973(3) 0.1315(4) 0.0236(15) Uani 1 1 d . . .
C28 C 0.3497(6) 0.3608(3) 0.1063(4) 0.0278(16) Uani 1 1 d . . .
C29 C 0.4522(6) 0.3729(3) 0.1051(4) 0.0304(17) Uani 1 1 d . . .
C30 C 0.4857(6) 0.4225(3) 0.1308(4) 0.0285(17) Uani 1 1 d . . .
C31 C 0.4120(5) 0.4577(3) 0.1546(4) 0.0224(15) Uani 1 1 d . . .
C32 C 0.2214(5) 0.5537(3) 0.1518(3) 0.0216(14) Uani 1 1 d . . .
C33 C 0.1431(6) 0.5896(3) 0.1714(4) 0.0266(16) Uani 1 1 d . . .
C34 C 0.1155(6) 0.6358(3) 0.1357(4) 0.0330(18) Uani 1 1 d . . .
C35 C 0.1687(7) 0.6486(3) 0.0777(4) 0.039(2) Uani 1 1 d . . .
C36 C 0.2469(7) 0.6156(3) 0.0572(4) 0.0338(18) Uani 1 1 d . . .
C37 C 0.2706(6) 0.5691(3) 0.0937(4) 0.0251(15) Uani 1 1 d . . .
C38 C 0.1015(6) 0.4743(3) 0.1799(4) 0.0292(17) Uani 1 1 d . . .
C39 C 0.0624(7) 0.4677(3) 0.1160(5) 0.041(2) Uani 1 1 d . A .
F16A F -0.1367(6) 0.4438(3) 0.2777(5) 0.0426(10) Uani 0.60 1 d P A 1
F18A F -0.2104(6) 0.4302(3) 0.1489(5) 0.0426(10) Uani 0.60 1 d P A 1
F15A F -0.0799(6) 0.4471(3) 0.0437(5) 0.0426(10) Uani 0.60 1 d P A 1
F17A F 0.0613(7) 0.4730(4) 0.2996(6) 0.0426(10) Uani 0.60 1 d P A 1
C40A C -0.0513(11) 0.4526(5) 0.1080(8) 0.0263(19) Uani 0.60 1 d P A 1
C41A C -0.1098(11) 0.4446(5) 0.1618(8) 0.0263(19) Uani 0.60 1 d P A 1
C42A C -0.0694(10) 0.4519(5) 0.2254(8) 0.0263(19) Uani 0.60 1 d P A 1
C43A C 0.0331(12) 0.4667(6) 0.2372(9) 0.0263(19) Uani 0.60 1 d P A 1
F16B F -0.1605(9) 0.4472(5) 0.2395(7) 0.0426(10) Uani 0.40 1 d P A 2
F18B F -0.1998(9) 0.4323(5) 0.1086(7) 0.0426(10) Uani 0.40 1 d P A 2
F15B F -0.0436(9) 0.4431(5) 0.0179(7) 0.0426(10) Uani 0.40 1 d P A 2
F17B F 0.0329(10) 0.4752(7) 0.2864(10) 0.0426(10) Uani 0.40 1 d P A 2
C40B C -0.0231(15) 0.4532(8) 0.0861(13) 0.0263(19) Uani 0.40 1 d P A 2
C41B C -0.1062(19) 0.4457(8) 0.1303(12) 0.0263(19) Uani 0.40 1 d P A 2
C42B C -0.0853(16) 0.4530(8) 0.1974(13) 0.0263(19) Uani 0.40 1 d P A 2
C43B C 0.0152(19) 0.4677(9) 0.2169(14) 0.0263(19) Uani 0.40 1 d P A 2
C44 C 0.2644(6) 0.6475(3) 0.2885(4) 0.0339(18) Uani 1 1 d . B .
C45 C 0.1951(7) 0.6501(4) 0.3426(5) 0.045(2) Uani 1 1 d . . .
C46A C 0.1299(15) 0.6857(7) 0.3565(9) 0.037(2) Uani 0.56 1 d P B 1
C47A C 0.1156(15) 0.7274(8) 0.3122(8) 0.037(2) Uani 0.56 1 d P B 1
C48A C 0.1767(15) 0.7321(8) 0.2580(8) 0.037(2) Uani 0.56 1 d P B 1
F20A F 0.0624(10) 0.6839(4) 0.4081(7) 0.0572(16) Uani 0.56 1 d P B 1
F21A F 0.0400(10) 0.7648(4) 0.3174(6) 0.0572(16) Uani 0.56 1 d P B 1
F22A F 0.1703(10) 0.7724(5) 0.2088(7) 0.0572(16) Uani 0.56 1 d P B 1
C46B C 0.1169(19) 0.7037(9) 0.3447(15) 0.037(2) Uani 0.44 1 d P B 2
C47B C 0.125(2) 0.7379(9) 0.2886(10) 0.037(2) Uani 0.44 1 d P B 2
C48B C 0.192(2) 0.7291(10) 0.2368(11) 0.037(2) Uani 0.44 1 d P B 2
F21B F 0.0555(13) 0.7799(6) 0.2948(8) 0.0572(16) Uani 0.44 1 d P B 2
F22B F 0.1917(13) 0.7671(7) 0.1879(8) 0.0572(16) Uani 0.44 1 d P B 2
F20B F 0.0626(13) 0.7063(5) 0.3961(9) 0.0572(16) Uani 0.44 1 d P B 2
C49 C 0.2572(7) 0.6902(3) 0.2434(5) 0.042(2) Uani 1 1 d . . .
C50A C 0.7848(13) 0.6455(6) 0.0803(8) 0.0450(16) Uani 0.71 1 d P C 1
H50A H 0.7480 0.6618 0.0412 0.054 Uiso 0.71 1 calc PR C 1
H50B H 0.8266 0.6745 0.1020 0.054 Uiso 0.71 1 calc PR C 1
C51A C 0.8584(11) 0.6046(5) 0.0545(7) 0.0450(16) Uani 0.71 1 d P C 1
H51A H 0.8983 0.5889 0.0921 0.067 Uiso 0.71 1 calc PR C 1
H51B H 0.9063 0.6218 0.0232 0.067 Uiso 0.71 1 calc PR C 1
H51C H 0.8192 0.5761 0.0311 0.067 Uiso 0.71 1 calc PR C 1
C53A C 0.7420(12) 0.5640(5) 0.1832(7) 0.0450(16) Uani 0.71 1 d P C 1
H53A H 0.7270 0.5313 0.1562 0.054 Uiso 0.71 1 calc PR C 1
H53B H 0.8185 0.5689 0.1860 0.054 Uiso 0.71 1 calc PR C 1
C54A C 0.6984(12) 0.5571(5) 0.2543(7) 0.0450(16) Uani 0.71 1 d P C 1
H54A H 0.7360 0.5279 0.2784 0.054 Uiso 0.71 1 calc PR C 1
H54B H 0.6236 0.5476 0.2516 0.054 Uiso 0.71 1 calc PR C 1
C55A C 0.8559(10) 0.6292(6) 0.3125(7) 0.0438(16) Uani 0.71 1 d P C 1
H55A H 0.8872 0.6339 0.2678 0.053 Uiso 0.71 1 calc PR C 1
H55B H 0.8706 0.6625 0.3386 0.053 Uiso 0.71 1 calc PR C 1
C56A C 0.9104(10) 0.5826(5) 0.3476(7) 0.0438(16) Uani 0.71 1 d P C 1
H56A H 0.8813 0.5778 0.3924 0.066 Uiso 0.71 1 calc PR C 1
H56B H 0.9851 0.5904 0.3518 0.066 Uiso 0.71 1 calc PR C 1
H56C H 0.9000 0.5496 0.3212 0.066 Uiso 0.71 1 calc PR C 1
C57A C 0.6640(18) 0.6042(8) 0.3848(8) 0.0438(16) Uani 0.71 1 d P C 1
H57A H 0.5869 0.6029 0.3820 0.053 Uiso 0.71 1 calc PR C 1
H57B H 0.6895 0.5678 0.3973 0.053 Uiso 0.71 1 calc PR C 1
C58A C 0.6976(11) 0.6442(6) 0.4383(7) 0.0438(16) Uani 0.71 1 d P C 1
H58A H 0.7724 0.6512 0.4347 0.066 Uiso 0.71 1 calc PR C 1
H58B H 0.6832 0.6293 0.4828 0.066 Uiso 0.71 1 calc PR C 1
H58C H 0.6589 0.6780 0.4320 0.066 Uiso 0.71 1 calc PR C 1
C55B C 0.847(3) 0.6491(14) 0.3425(17) 0.0438(16) Uani 0.29 1 d P C 2
H55C H 0.8926 0.6628 0.3066 0.053 Uiso 0.29 1 calc PR C 2
H55D H 0.8313 0.6797 0.3725 0.053 Uiso 0.29 1 calc PR C 2
C53B C 0.699(3) 0.5559(13) 0.1967(19) 0.0450(16) Uani 0.29 1 d P C 2
H53C H 0.6301 0.5435 0.2127 0.054 Uiso 0.29 1 calc PR C 2
H53D H 0.7289 0.5271 0.1687 0.054 Uiso 0.29 1 calc PR C 2
C56B C 0.906(3) 0.6082(13) 0.3818(17) 0.0438(16) Uani 0.29 1 d P C 2
H56D H 0.8923 0.6129 0.4297 0.066 Uiso 0.29 1 calc PR C 2
H56E H 0.9811 0.6128 0.3743 0.066 Uiso 0.29 1 calc PR C 2
H56F H 0.8847 0.5720 0.3675 0.066 Uiso 0.29 1 calc PR C 2
C54B C 0.766(3) 0.5675(13) 0.2525(17) 0.0450(16) Uani 0.29 1 d P C 2
H54C H 0.8366 0.5767 0.2361 0.054 Uiso 0.29 1 calc PR C 2
H54D H 0.7728 0.5352 0.2816 0.054 Uiso 0.29 1 calc PR C 2
C58B C 0.643(3) 0.6303(14) 0.4327(17) 0.0438(16) Uani 0.29 1 d P C 2
H58D H 0.6403 0.6068 0.4721 0.066 Uiso 0.29 1 calc PR C 2
H58E H 0.5784 0.6508 0.4282 0.066 Uiso 0.29 1 calc PR C 2
H58F H 0.7021 0.6554 0.4379 0.066 Uiso 0.29 1 calc PR C 2
C57B C 0.658(5) 0.596(2) 0.370(2) 0.0438(16) Uani 0.29 1 d P C 2
H57C H 0.5886 0.5832 0.3557 0.053 Uiso 0.29 1 calc PR C 2
H57D H 0.6994 0.5642 0.3838 0.053 Uiso 0.29 1 calc PR C 2
C50B C 0.801(3) 0.6305(14) 0.096(2) 0.0450(16) Uani 0.29 1 d P C 2
H50C H 0.7810 0.6471 0.0522 0.054 Uiso 0.29 1 calc PR C 2
H50D H 0.8445 0.6572 0.1203 0.054 Uiso 0.29 1 calc PR C 2
C51B C 0.867(3) 0.5845(13) 0.0812(18) 0.0450(16) Uani 0.29 1 d P C 2
H51D H 0.8959 0.5698 0.1233 0.067 Uiso 0.29 1 calc PR C 2
H51E H 0.9244 0.5962 0.0526 0.067 Uiso 0.29 1 calc PR C 2
H51F H 0.8262 0.5567 0.0578 0.067 Uiso 0.29 1 calc PR C 2
C52 C 0.6004(7) 0.5513(3) 0.0408(4) 0.0351(19) Uani 1 1 d . . .
H52A H 0.6551 0.5622 0.0099 0.053 Uiso 1 1 calc R . .
H52B H 0.5376 0.5413 0.0150 0.053 Uiso 1 1 calc R . .
H52C H 0.6245 0.5202 0.0674 0.053 Uiso 1 1 calc R . .
N1 N 0.7724(6) 0.7283(3) 0.2163(3) 0.0354(16) Uani 1 1 d . . .
N2 N 0.8534(8) 0.7432(4) 0.2083(5) 0.072(3) Uani 1 1 d . . .
N3 N 0.5069(5) 0.6460(2) 0.2411(3) 0.0226(13) Uani 1 1 d . . .
N4 N 0.4442(5) 0.6092(2) 0.2544(3) 0.0240(13) Uani 1 1 d . B .
F1 F 0.3816(5) 0.4750(2) 0.4649(2) 0.0624(17) Uani 1 1 d . . .
F2 F 0.2829(5) 0.3912(2) 0.4000(3) 0.0563(15) Uani 1 1 d . . .
F3 F 0.2132(4) 0.40346(16) 0.2752(2) 0.0352(11) Uani 1 1 d . . .
F4 F 0.1791(3) 0.37932(16) 0.1314(2) 0.0316(10) Uani 1 1 d . . .
F5 F 0.5872(3) 0.43475(19) 0.1322(3) 0.0409(11) Uani 1 1 d . . .
F6 F 0.4496(3) 0.50555(16) 0.1787(2) 0.0287(9) Uani 1 1 d . . .
F7 F 0.5218(4) 0.33820(19) 0.0791(3) 0.0473(13) Uani 1 1 d . . .
F8 F 0.3160(4) 0.31235(17) 0.0822(2) 0.0410(11) Uani 1 1 d . . .
F9 F 0.0880(3) 0.58067(17) 0.2280(2) 0.0334(10) Uani 1 1 d . . .
F10 F 0.0385(4) 0.66832(19) 0.1575(3) 0.0490(13) Uani 1 1 d . . .
F11 F 0.1451(5) 0.6943(2) 0.0440(3) 0.0643(17) Uani 1 1 d . . .
F12 F 0.2999(4) 0.6274(2) 0.0014(2) 0.0488(13) Uani 1 1 d . . .
F13 F 0.3437(3) 0.53726(17) 0.0657(2) 0.0309(10) Uani 1 1 d . . .
F14 F 0.1266(4) 0.4739(2) 0.0629(3) 0.0517(14) Uani 1 1 d . . .
F19 F 0.4053(4) 0.57018(19) 0.4013(2) 0.0445(12) Uani 1 1 d . . .
F23 F 0.3159(4) 0.69079(19) 0.1885(3) 0.0484(13) Uani 1 1 d . B .
F24 F 0.1984(5) 0.6124(3) 0.3908(3) 0.0626(16) Uani 1 1 d . B .
P1 P 0.56782(19) 0.75756(8) 0.31109(11) 0.0347(5) Uani 1 1 d . . .
P2 P 0.54389(17) 0.75739(7) 0.15135(10) 0.0290(4) Uani 1 1 d . . .
P3 P 0.68142(16) 0.62295(8) 0.14297(10) 0.0289(4) Uani 1 1 d . . .
P4 P 0.71639(17) 0.62339(8) 0.30097(10) 0.0319(5) Uani 1 1 d . . .
B1 B 0.3465(7) 0.5987(3) 0.2775(4) 0.0241(17) Uani 1 1 d . . .
C1 C 0.9450(10) 0.8661(5) 0.0788(5) 0.088(4) Uani 1 1 d D . .
C7 C 0.9670(11) 0.8380(5) 0.0179(6) 0.087(4) Uani 1 1 d D . .
H7A H 0.9015 0.8282 -0.0050 0.130 Uiso 1 1 calc R . .
H7B H 1.0067 0.8052 0.0285 0.130 Uiso 1 1 calc R . .
H7C H 1.0080 0.8612 -0.0114 0.130 Uiso 1 1 calc R . .
C6 C 0.9841(12) 0.8440(5) 0.1375(6) 0.093(4) Uani 1 1 d D . .
H6 H 1.0268 0.8127 0.1389 0.112 Uiso 1 1 calc R . .
C2 C 0.8798(12) 0.9097(5) 0.0697(5) 0.086(4) Uani 1 1 d D . .
H2 H 0.8548 0.9213 0.0269 0.103 Uiso 1 1 calc R . .
C5 C 0.9550(11) 0.8722(5) 0.1943(6) 0.087(4) Uani 1 1 d D . .
H5 H 0.9776 0.8595 0.2372 0.104 Uiso 1 1 calc R . .
C3 C 0.8545(16) 0.9349(6) 0.1293(5) 0.127(7) Uani 1 1 d D . .
H3 H 0.8084 0.9649 0.1280 0.152 Uiso 1 1 calc R . .
C4 C 0.8944(12) 0.9178(5) 0.1905(6) 0.093(5) Uani 1 1 d D . .
H4 H 0.8800 0.9376 0.2301 0.112 Uiso 1 1 calc R . .
W1A W 0.62528(3) 0.68777(3) 0.22823(4) 0.01482(12) Uani 0.82 1 d P C 1
W1B W 0.5972(2) 0.68993(16) 0.2287(2) 0.01482(12) Uani 0.18 1 d P C 2
C100 C 1.0840(14) 0.5054(7) 0.4626(9) 0.111(5) Uiso 1 1 d . . .
H100 H 1.1397 0.5097 0.4322 0.134 Uiso 1 1 calc R . .
C101 C 1.0785(16) 0.5400(8) 0.5116(10) 0.129(6) Uiso 1 1 d . . .
H101 H 1.1322 0.5653 0.5217 0.155 Uiso 1 1 calc R . .
C102 C 0.9833(15) 0.5364(8) 0.5493(10) 0.125(6) Uiso 1 1 d . . .
H102 H 0.9677 0.5630 0.5820 0.151 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
C8 C9 1.502(14) . ?
C8 P1 1.866(9) . ?
C10 C11 1.486(12) . ?
C10 P1 1.826(9) . ?
C12 C13 1.536(13) . ?
C12 P1 1.842(10) . ?
C13 P2 1.849(8) . ?
C14 C15 1.496(14) . ?
C14 P2 1.848(8) . ?
C16 C17 1.522(12) . ?
C16 P2 1.829(9) . ?
C18 C52 1.536(10) . ?
C18 P3 1.833(8) . ?
C19 C20 1.395(11) . ?
C19 C24 1.412(10) . ?
C19 B1 1.608(10) . ?
C20 F19 1.369(9) . ?
C20 C21 1.371(11) . ?
C21 F1 1.340(9) . ?
C21 C22 1.387(12) . ?
C22 F2 1.357(9) . ?
C22 C23 1.365(11) . ?
C23 F3 1.359(8) . ?
C23 C24 1.406(10) . ?
C24 B2 1.653(10) . ?
B2 C38 1.661(10) . ?
B2 C32 1.675(10) . ?
B2 C26 1.680(10) . ?
C26 C31 1.380(10) . ?
C26 C27 1.403(9) . ?
C27 F4 1.347(8) . ?
C27 C28 1.389(10) . ?
C28 C29 1.350(11) . ?
C28 F8 1.362(8) . ?
C29 F7 1.350(8) . ?
C29 C30 1.396(11) . ?
C30 F5 1.337(8) . ?
C30 C31 1.377(10) . ?
C31 F6 1.364(7) . ?
C32 C37 1.381(10) . ?
C32 C33 1.404(10) . ?
C33 F9 1.359(8) . ?
C33 C34 1.389(10) . ?
C34 F10 1.354(9) . ?
C34 C35 1.388(12) . ?
C35 F11 1.349(9) . ?
C35 C36 1.362(12) . ?
C36 F12 1.344(9) . ?
C36 C37 1.394(10) . ?
C37 F13 1.353(8) . ?
C38 C43B 1.35(3) . ?
C38 C39 1.367(12) . ?
C38 C43A 1.46(2) . ?
C39 C40B 1.29(2) . ?
C39 F14 1.360(11) . ?
C39 C40A 1.512(17) . ?
F16A C42A 1.379(17) . ?
F18A C41A 1.359(17) . ?
F15A C40A 1.331(18) . ?
F17A C43A 1.30(2) . ?
C40A C41A 1.33(2) . ?
C41A C42A 1.37(2) . ?
C42A C43A 1.381(17) . ?
F16B C42B 1.30(3) . ?
F18B C41B 1.31(3) . ?
F15B C40B 1.40(3) . ?
F17B C43B 1.41(3) . ?
C40B C41B 1.41(3) . ?
C41B C42B 1.37(3) . ?
C42B C43B 1.39(3) . ?
C44 C49 1.389(12) . ?
C44 C45 1.410(12) . ?
C44 B1 1.622(11) . ?
C45 C46A 1.249(19) . ?
C45 F24 1.340(12) . ?
C45 C46B 1.67(2) . ?
C46A F20A 1.36(2) . ?
C46A C47A 1.37(2) . ?
C47A C48A 1.35(2) . ?
C47A F21A 1.35(2) . ?
C48A F22A 1.40(3) . ?
C48A C49 1.50(2) . ?
C46B F20B 1.25(3) . ?
C46B C47B 1.41(3) . ?
C47B C48B 1.37(3) . ?
C47B F21B 1.38(3) . ?
C48B C49 1.28(3) . ?
C48B F22B 1.36(3) . ?
C49 F23 1.339(11) . ?
C50A C51A 1.483(19) . ?
C50A P3 1.920(16) . ?
C53A C54A 1.540(19) . ?
C53A P3 1.833(14) . ?
C54A P4 1.898(13) . ?
C55A C56A 1.514(17) . ?
C55A P4 1.807(13) . ?
C57A C58A 1.51(2) . ?
C57A P4 1.871(19) . ?
C55B C56B 1.48(4) . ?
C55B P4 1.97(3) . ?
C53B C54B 1.43(5) . ?
C53B P3 1.99(4) . ?
C54B P4 1.81(3) . ?
C58B C57B 1.52(5) . ?
C57B P4 1.72(5) . ?
C50B C51B 1.46(4) . ?
C50B P3 1.82(4) . ?
N1 N2 1.117(11) . ?
N1 W1A 2.155(7) . ?
N1 W1B 2.458(7) . ?
N3 N4 1.249(8) . ?
N3 W1B 1.611(7) . ?
N3 W1A 1.860(6) . ?
N4 B1 1.368(10) . ?
P1 W1B 2.379(4) . ?
P1 W1A 2.509(2) . ?
P2 W1B 2.366(5) . ?
P2 W1A 2.520(2) . ?
P3 W1A 2.454(2) . ?
P3 W1B 2.627(4) . ?
P4 W1A 2.439(2) . ?
P4 W1B 2.655(4) . ?
C1 C6 1.376(9) . ?
C1 C2 1.376(9) . ?
C1 C7 1.430(9) . ?
C6 C5 1.385(9) . ?
C2 C3 1.384(9) . ?
C5 C4 1.373(9) . ?
C3 C4 1.380(9) . ?
C100 C101 1.30(2) . ?
C100 C102 1.37(2) 3_766 ?
C101 C102 1.45(2) . ?
C102 C100 1.37(2) 3_766 ?

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
C9 C8 P1 115.5(7) . . ?
C11 C10 P1 119.4(8) . . ?
C13 C12 P1 111.8(6) . . ?
C12 C13 P2 109.0(6) . . ?
C15 C14 P2 117.0(7) . . ?
C17 C16 P2 116.8(7) . . ?
C52 C18 P3 117.2(6) . . ?
C20 C19 C24 117.3(7) . . ?
C20 C19 B1 111.8(6) . . ?
C24 C19 B1 130.7(7) . . ?
F19 C20 C21 116.5(7) . . ?
F19 C20 C19 118.2(7) . . ?
C21 C20 C19 125.2(7) . . ?
F1 C21 C20 122.1(7) . . ?
F1 C21 C22 120.5(7) . . ?
C20 C21 C22 117.3(7) . . ?
F2 C22 C23 120.9(8) . . ?
F2 C22 C21 119.9(7) . . ?
C23 C22 C21 119.2(7) . . ?
F3 C23 C22 115.2(6) . . ?
F3 C23 C24 120.3(6) . . ?
C22 C23 C24 124.4(7) . . ?
C23 C24 C19 116.6(7) . . ?
C23 C24 B2 114.8(6) . . ?
C19 C24 B2 128.5(6) . . ?
C24 B2 C38 115.5(6) . . ?
C24 B2 C32 113.9(5) . . ?
C38 B2 C32 100.5(5) . . ?
C24 B2 C26 102.5(5) . . ?
C38 B2 C26 110.9(5) . . ?
C32 B2 C26 114.1(5) . . ?
C31 C26 C27 112.8(6) . . ?
C31 C26 B2 121.1(6) . . ?
C27 C26 B2 125.6(6) . . ?
F4 C27 C28 114.4(6) . . ?
F4 C27 C26 122.4(6) . . ?
C28 C27 C26 123.2(7) . . ?
C29 C28 F8 119.5(7) . . ?
C29 C28 C27 120.8(7) . . ?
F8 C28 C27 119.6(7) . . ?
F7 C29 C28 121.1(7) . . ?
F7 C29 C30 120.0(7) . . ?
C28 C29 C30 118.9(7) . . ?
F5 C30 C31 121.6(7) . . ?
F5 C30 C29 120.1(6) . . ?
C31 C30 C29 118.4(7) . . ?
F6 C31 C30 115.5(6) . . ?
F6 C31 C26 118.7(6) . . ?
C30 C31 C26 125.8(6) . . ?
C37 C32 C33 113.4(6) . . ?
C37 C32 B2 128.2(6) . . ?
C33 C32 B2 116.8(6) . . ?
F9 C33 C34 115.3(7) . . ?
F9 C33 C32 120.8(6) . . ?
C34 C33 C32 123.9(7) . . ?
F10 C34 C35 120.2(7) . . ?
F10 C34 C33 120.5(7) . . ?
C35 C34 C33 119.3(7) . . ?
F11 C35 C36 121.0(8) . . ?
F11 C35 C34 119.7(8) . . ?
C36 C35 C34 119.2(7) . . ?
F12 C36 C35 120.2(7) . . ?
F12 C36 C37 120.1(7) . . ?
C35 C36 C37 119.6(7) . . ?
F13 C37 C32 120.9(6) . . ?
F13 C37 C36 114.4(6) . . ?
C32 C37 C36 124.5(7) . . ?
C43B C38 C39 101.7(11) . . ?
C43B C38 C43A 18.3(10) . . ?
C39 C38 C43A 119.6(8) . . ?
C43B C38 B2 139.1(11) . . ?
C39 C38 B2 118.7(7) . . ?
C43A C38 B2 121.6(8) . . ?
C40B C39 F14 101.2(13) . . ?
C40B C39 C38 139.2(14) . . ?
F14 C39 C38 119.4(7) . . ?
C40B C39 C40A 21.7(12) . . ?
F14 C39 C40A 122.8(9) . . ?
C38 C39 C40A 117.7(10) . . ?
F15A C40A C41A 127.3(15) . . ?
F15A C40A C39 112.1(12) . . ?
C41A C40A C39 120.5(13) . . ?
C40A C41A F18A 115.7(15) . . ?
C40A C41A C42A 120.8(13) . . ?
F18A C41A C42A 123.5(13) . . ?
C41A C42A F16A 116.5(11) . . ?
C41A C42A C43A 122.4(14) . . ?
F16A C42A C43A 121.1(13) . . ?
F17A C43A C42A 116.4(16) . . ?
F17A C43A C38 124.7(12) . . ?
C42A C43A C38 118.9(13) . . ?
C39 C40B F15B 129.9(18) . . ?
C39 C40B C41B 113(2) . . ?
F15B C40B C41B 116.7(18) . . ?
F18B C41B C42B 121(2) . . ?
F18B C41B C40B 122(2) . . ?
C42B C41B C40B 117(2) . . ?
F16B C42B C41B 119(2) . . ?
F16B C42B C43B 123(2) . . ?
C41B C42B C43B 118(2) . . ?
C38 C43B C42B 130(2) . . ?
C38 C43B F17B 113.6(16) . . ?
C42B C43B F17B 116(2) . . ?
C49 C44 C45 114.9(8) . . ?
C49 C44 B1 121.2(7) . . ?
C45 C44 B1 123.9(8) . . ?
C46A C45 F24 110.3(12) . . ?
C46A C45 C44 129.5(13) . . ?
F24 C45 C44 120.1(8) . . ?
C46A C45 C46B 13.1(18) . . ?
F24 C45 C46B 123.4(13) . . ?
C44 C45 C46B 116.4(14) . . ?
C45 C46A F20A 125.8(15) . . ?
C45 C46A C47A 118.2(18) . . ?
F20A C46A C47A 115.6(15) . . ?
C48A C47A F21A 115.5(18) . . ?
C48A C47A C46A 120.5(16) . . ?
F21A C47A C46A 124.0(17) . . ?
C47A C48A F22A 126.4(17) . . ?
C47A C48A C49 120.5(17) . . ?
F22A C48A C49 113.0(13) . . ?
F20B C46B C47B 132(2) . . ?
F20B C46B C45 114(2) . . ?
C47B C46B C45 114(2) . . ?
C48B C47B F21B 127(2) . . ?
C48B C47B C46B 124(2) . . ?
F21B C47B C46B 109.0(19) . . ?
C49 C48B F22B 126.2(19) . . ?
C49 C48B C47B 117(2) . . ?
F22B C48B C47B 116(2) . . ?
C48B C49 F23 106.5(13) . . ?
C48B C49 C44 132.5(14) . . ?
F23 C49 C44 120.2(7) . . ?
C48B C49 C48A 17.6(13) . . ?
F23 C49 C48A 123.5(10) . . ?
C44 C49 C48A 116.3(11) . . ?
C51A C50A P3 118.6(10) . . ?
C54A C53A P3 109.3(9) . . ?
C53A C54A P4 108.1(9) . . ?
C56A C55A P4 116.5(9) . . ?
C58A C57A P4 111.0(13) . . ?
C56B C55B P4 115(2) . . ?
C54B C53B P3 108(2) . . ?
C53B C54B P4 111(2) . . ?
C58B C57B P4 120(3) . . ?
C51B C50B P3 122(3) . . ?
N2 N1 W1A 171.5(8) . . ?
N2 N1 W1B 175.9(8) . . ?
W1A N1 W1B 5.07(11) . . ?
N4 N3 W1B 173.7(6) . . ?
N4 N3 W1A 165.3(5) . . ?
W1B N3 W1A 8.87(14) . . ?
N3 N4 B1 143.9(6) . . ?
C10 P1 C12 106.6(5) . . ?
C10 P1 C8 102.6(4) . . ?
C12 P1 C8 99.2(4) . . ?
C10 P1 W1B 107.4(3) . . ?
C12 P1 W1B 107.3(3) . . ?
C8 P1 W1B 131.6(3) . . ?
C10 P1 W1A 112.8(3) . . ?
C12 P1 W1A 110.1(3) . . ?
C8 P1 W1A 123.6(3) . . ?
W1B P1 W1A 8.00(8) . . ?
C16 P2 C14 102.9(4) . . ?
C16 P2 C13 105.6(4) . . ?
C14 P2 C13 100.3(4) . . ?
C16 P2 W1B 117.0(3) . . ?
C14 P2 W1B 124.0(3) . . ?
C13 P2 W1B 104.4(3) . . ?
C16 P2 W1A 119.8(3) . . ?
C14 P2 W1A 116.6(3) . . ?
C13 P2 W1A 109.4(3) . . ?
W1B P2 W1A 7.76(8) . . ?
C50B P3 C18 110.5(13) . . ?
C50B P3 C53A 87.3(11) . . ?
C18 P3 C53A 107.4(5) . . ?
C50B P3 C50A 15.7(11) . . ?
C18 P3 C50A 102.9(6) . . ?
C53A P3 C50A 102.9(6) . . ?
C50B P3 C53B 106.1(14) . . ?
C18 P3 C53B 96.7(11) . . ?
C53A P3 C53B 19.2(10) . . ?
C50A P3 C53B 121.4(12) . . ?
C50B P3 W1A 123.3(12) . . ?
C18 P3 W1A 113.9(3) . . ?
C53A P3 W1A 110.3(4) . . ?
C50A P3 W1A 118.2(5) . . ?
C53B P3 W1A 101.9(11) . . ?
C50B P3 W1B 129.0(12) . . ?
C18 P3 W1B 106.7(3) . . ?
C53A P3 W1B 113.3(5) . . ?
C50A P3 W1B 122.4(4) . . ?
C53B P3 W1B 102.8(11) . . ?
W1A P3 W1B 7.26(8) . . ?
C57B P4 C55A 112(2) . . ?
C57B P4 C54B 107.0(19) . . ?
C55A P4 C54B 76.7(12) . . ?
C57B P4 C57A 10.3(19) . . ?
C55A P4 C57A 106.1(8) . . ?
C54B P4 C57A 114.6(12) . . ?
C57B P4 C54A 90.2(15) . . ?
C55A P4 C54A 104.1(6) . . ?
C54B P4 C54A 28.3(11) . . ?
C57A P4 C54A 100.0(7) . . ?
C57B P4 C55B 100(2) . . ?
C55A P4 C55B 23.5(9) . . ?
C54B P4 C55B 99.4(15) . . ?
C57A P4 C55B 91.4(11) . . ?
C54A P4 C55B 125.5(11) . . ?
C57B P4 W1A 121.5(19) . . ?
C55A P4 W1A 119.1(4) . . ?
C54B P4 W1A 110.8(11) . . ?
C57A P4 W1A 121.3(7) . . ?
C54A P4 W1A 102.9(4) . . ?
C55B P4 W1A 115.8(10) . . ?
C57B P4 W1B 115.1(19) . . ?
C55A P4 W1B 125.4(4) . . ?
C54B P4 W1B 113.1(11) . . ?
C57A P4 W1B 115.3(7) . . ?
C54A P4 W1B 102.0(4) . . ?
C55B P4 W1B 120.5(10) . . ?
W1A P4 W1B 6.63(8) . . ?
N4 B1 C19 119.6(7) . . ?
N4 B1 C44 120.3(7) . . ?
C19 B1 C44 119.6(7) . . ?
C6 C1 C2 129.4(10) . . ?
C6 C1 C7 116.8(11) . . ?
C2 C1 C7 113.6(11) . . ?
C1 C6 C5 113.1(11) . . ?
C1 C2 C3 113.2(10) . . ?
C4 C5 C6 122.1(12) . . ?
C4 C3 C2 121.9(12) . . ?
C5 C4 C3 120.2(12) . . ?
N3 W1A N1 173.6(3) . . ?
N3 W1A P4 86.49(19) . . ?
N1 W1A P4 87.6(2) . . ?
N3 W1A P3 88.94(17) . . ?
N1 W1A P3 87.73(19) . . ?
P4 W1A P3 80.70(7) . . ?
N3 W1A P1 92.44(17) . . ?
N1 W1A P1 91.12(19) . . ?
P4 W1A P1 101.80(8) . . ?
P3 W1A P1 177.21(8) . . ?
N3 W1A P2 97.66(18) . . ?
N1 W1A P2 88.2(2) . . ?
P4 W1A P2 175.81(7) . . ?
P3 W1A P2 98.74(7) . . ?
P1 W1A P2 78.67(7) . . ?
N3 W1B P2 112.1(3) . . ?
N3 W1B P1 104.3(3) . . ?
P2 W1B P1 84.43(15) . . ?
N3 W1B N1 159.7(3) . . ?
P2 W1B N1 85.2(2) . . ?
P1 W1B N1 87.3(2) . . ?
N3 W1B P3 88.7(3) . . ?
P2 W1B P3 98.13(16) . . ?
P1 W1B P3 164.73(16) . . ?
N1 W1B P3 77.95(19) . . ?
N3 W1B P4 84.7(3) . . ?
P2 W1B P4 161.54(16) . . ?
P1 W1B P4 99.28(16) . . ?
N1 W1B P4 76.99(19) . . ?
P3 W1B P4 73.71(11) . . ?
C101 C100 C102 125.9(19) . 3_766 ?
C100 C101 C102 113.8(19) . . ?
C100 C102 C101 119.6(18) 3_766 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_DSN020621
_database_code_depnum_ccdc_archive 'CCDC 2115062'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H51 B2 F24 N2 O P4 W, C2 H5'
_chemical_formula_sum            'C54 H51 B2 F27 N5 O P4 W'
_chemical_formula_weight         1628.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.1504(9)
_cell_length_b                   23.4318(15)
_cell_length_c                   19.2226(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.953(2)
_cell_angle_gamma                90
_cell_volume                     6807.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.78

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             3220

_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_T_max  0.7451

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            99634
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.372
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_full        20.815
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7122
_reflns_number_gt                5695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+106.7703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7122
_refine_ls_number_parameters     796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0342(11) 0.4801(8) 0.8211(14) 0.122(8) Uani 1 1 d . . . . .
H1A H 0.030232 0.456714 0.863688 0.146 Uiso 1 1 calc R U . . .
H1B H 0.003724 0.459839 0.781179 0.146 Uiso 1 1 calc R U . . .
C2 C -0.0067(15) 0.5393(10) 0.8306(15) 0.139(9) Uani 1 1 d . . . . .
H2A H -0.071539 0.538546 0.819828 0.167 Uiso 1 1 calc R U . . .
H2B H 0.006143 0.553647 0.878627 0.167 Uiso 1 1 calc R U . . .
C3 C 0.0373(13) 0.5737(8) 0.7801(15) 0.128(8) Uani 1 1 d . . . . .
H3A H 0.033661 0.614816 0.791192 0.153 Uiso 1 1 calc R U . . .
H3B H 0.011124 0.567064 0.732175 0.153 Uiso 1 1 calc R U . . .
C4 C 0.1313(13) 0.5527(8) 0.7883(13) 0.116(7) Uani 1 1 d . . . . .
H4A H 0.160242 0.556875 0.743941 0.139 Uiso 1 1 calc R U . . .
H4B H 0.165519 0.574634 0.824975 0.139 Uiso 1 1 calc R U . . .
C5 C 0.2120(12) 0.3513(10) 0.6290(12) 0.123(8) Uani 1 1 d . . . . .
H5A H 0.217437 0.359299 0.578868 0.147 Uiso 1 1 calc R U . . .
H5B H 0.266071 0.330907 0.646951 0.147 Uiso 1 1 calc R U . . .
C6 C 0.1347(18) 0.3148(14) 0.6368(14) 0.173(12) Uani 1 1 d . . . . .
H6A H 0.134969 0.301305 0.685026 0.260 Uiso 1 1 calc R U . . .
H6B H 0.136823 0.281993 0.605285 0.260 Uiso 1 1 calc R U . . .
H6C H 0.080539 0.336696 0.625163 0.260 Uiso 1 1 calc R U . . .
C7 C 0.1037(16) 0.4543(13) 0.6389(10) 0.151(10) Uani 1 1 d . . . . .
H7A H 0.051742 0.435923 0.658072 0.181 Uiso 1 1 calc R U . . .
H7B H 0.104268 0.494725 0.653887 0.181 Uiso 1 1 calc R U . . .
C8 C 0.091(2) 0.4526(14) 0.5585(14) 0.196(14) Uani 1 1 d . . . . .
H8A H 0.027717 0.452794 0.544078 0.293 Uiso 1 1 calc R U . . .
H8B H 0.118085 0.417769 0.541278 0.293 Uiso 1 1 calc R U . . .
H8C H 0.119326 0.486035 0.539019 0.293 Uiso 1 1 calc R U . . .
C9 C 0.2966(17) 0.4507(12) 0.6368(12) 0.136(9) Uani 1 1 d . . . . .
H9A H 0.347495 0.424196 0.642478 0.163 Uiso 1 1 calc R U . . .
H9B H 0.281577 0.455892 0.586297 0.163 Uiso 1 1 calc R U . . .
C10 C 0.3223(16) 0.5076(11) 0.6693(13) 0.151(11) Uani 1 1 d . . . . .
H10A H 0.274753 0.535761 0.658080 0.182 Uiso 1 1 calc R U . . .
H10B H 0.377038 0.521656 0.649721 0.182 Uiso 1 1 calc R U . . .
C11 C 0.4530(10) 0.4756(7) 0.7805(11) 0.100(6) Uani 1 1 d . . . . .
H11A H 0.467336 0.476104 0.831564 0.120 Uiso 1 1 calc R U . . .
H11B H 0.454937 0.435297 0.765383 0.120 Uiso 1 1 calc R U . . .
C12 C 0.5277(14) 0.5080(10) 0.7459(17) 0.171(13) Uani 1 1 d . . . . .
H12A H 0.516301 0.507052 0.695092 0.257 Uiso 1 1 calc R U . . .
H12B H 0.584630 0.489704 0.758782 0.257 Uiso 1 1 calc R U . . .
H12C H 0.529324 0.547727 0.761888 0.257 Uiso 1 1 calc R U . . .
C13 C 0.3628(18) 0.5800(12) 0.824(3) 0.27(3) Uani 1 1 d . . . . .
H13A H 0.318968 0.587952 0.858510 0.322 Uiso 1 1 calc R U . . .
H13B H 0.424251 0.585896 0.843524 0.322 Uiso 1 1 calc R U . . .
C14 C 0.2121(15) 0.3736(11) 0.9709(9) 0.125(8) Uani 1 1 d . . . . .
H14A H 0.253888 0.341381 0.967752 0.150 Uiso 1 1 calc R U . . .
H14B H 0.204993 0.381223 1.020891 0.150 Uiso 1 1 calc R U . . .
C15 C 0.1212(15) 0.3572(12) 0.9342(11) 0.136(9) Uani 1 1 d . . . . .
H15A H 0.076565 0.386592 0.943404 0.163 Uiso 1 1 calc R U . . .
H15B H 0.101046 0.320234 0.952427 0.163 Uiso 1 1 calc R U . . .
C16 C 0.1795(12) 0.2808(8) 0.8345(10) 0.100(6) Uani 1 1 d . . . . .
H16A H 0.190834 0.275009 0.784900 0.120 Uiso 1 1 calc R U . . .
H16B H 0.237853 0.280705 0.861163 0.120 Uiso 1 1 calc R U . . .
C17 C 0.1311(18) 0.2312(11) 0.857(2) 0.201(16) Uani 1 1 d . . . . .
H17A H 0.161187 0.215296 0.899088 0.302 Uiso 1 1 calc R U . . .
H17B H 0.128603 0.202403 0.819680 0.302 Uiso 1 1 calc R U . . .
H17C H 0.070893 0.242619 0.866232 0.302 Uiso 1 1 calc R U . . .
C18 C 0.0168(11) 0.3413(8) 0.8010(10) 0.093(5) Uani 1 1 d . . . . .
H18A H 0.004749 0.372371 0.766876 0.111 Uiso 1 1 calc R U . . .
H18B H 0.015945 0.305005 0.774543 0.111 Uiso 1 1 calc R U . . .
C19 C -0.0565(13) 0.3397(10) 0.8474(11) 0.123(7) Uani 1 1 d . . . . .
H19A H -0.061269 0.301322 0.866973 0.184 Uiso 1 1 calc R U . . .
H19B H -0.111901 0.349575 0.820789 0.184 Uiso 1 1 calc R U . . .
H19C H -0.045149 0.367283 0.885328 0.184 Uiso 1 1 calc R U . . .
C20 C 0.3685(15) 0.4504(13) 0.9729(16) 0.171(12) Uani 1 1 d . . . . .
H20A H 0.411473 0.429963 0.945350 0.205 Uiso 1 1 calc R U . . .
H20B H 0.380933 0.491656 0.968397 0.205 Uiso 1 1 calc R U . . .
C21 C 0.389(2) 0.4344(19) 1.0494(15) 0.28(3) Uani 1 1 d . . . . .
H21A H 0.334128 0.426016 1.071101 0.417 Uiso 1 1 calc R U . . .
H21B H 0.419676 0.466230 1.073852 0.417 Uiso 1 1 calc R U . . .
H21C H 0.427536 0.400576 1.052193 0.417 Uiso 1 1 calc R U . . .
C22 C 0.1911(15) 0.5021(13) 0.9629(11) 0.153(11) Uani 1 1 d . . . . .
H22A H 0.227918 0.536663 0.959208 0.184 Uiso 1 1 calc R U . . .
H22B H 0.137890 0.507086 0.930607 0.184 Uiso 1 1 calc R U . . .
C23 C 0.1620(18) 0.4996(14) 1.0342(15) 0.190(13) Uani 1 1 d . . . . .
H23A H 0.131102 0.463446 1.040852 0.285 Uiso 1 1 calc R U . . .
H23B H 0.121904 0.531478 1.041546 0.285 Uiso 1 1 calc R U . . .
H23C H 0.213639 0.502107 1.067661 0.285 Uiso 1 1 calc R U . . .
C25 C 0.5055(10) 0.2142(8) 0.6067(7) 0.078(5) Uani 1 1 d . . . . .
C26 C 0.3538(11) 0.1918(8) 0.6141(9) 0.084(5) Uani 1 1 d . . . . .
C27 C 0.3568(9) 0.2221(6) 0.6755(7) 0.060(4) Uani 1 1 d . . . . .
C29 C 0.6195(10) 0.3019(7) 0.7671(7) 0.069(4) Uani 1 1 d . . . . .
C30 C 0.6430(13) 0.3585(11) 0.7858(11) 0.100(6) Uani 1 1 d . . . . .
C31 C 0.654(2) 0.3729(17) 0.856(2) 0.176(15) Uani 1 1 d . . . . .
C32 C 0.659(3) 0.335(3) 0.9035(18) 0.21(2) Uani 1 1 d . . . . .
C33 C 0.6297(16) 0.2802(19) 0.8929(13) 0.147(12) Uani 1 1 d . . . . .
C34 C 0.6144(12) 0.2653(10) 0.8214(9) 0.090(5) Uani 1 1 d . . . . .
C35 C 0.6961(10) 0.2327(7) 0.6879(8) 0.073(4) Uani 1 1 d . . . . .
C36 C 0.6963(11) 0.1735(8) 0.6874(10) 0.085(5) Uani 1 1 d . . . . .
C37 C 0.7724(14) 0.1420(8) 0.6885(11) 0.103(6) Uani 1 1 d . . . . .
C38 C 0.8529(14) 0.1670(9) 0.6911(11) 0.105(6) Uani 1 1 d . . . . .
C39 C 0.8569(11) 0.2252(9) 0.6907(8) 0.084(5) Uani 1 1 d . . . . .
C40 C 0.7800(11) 0.2571(8) 0.6900(9) 0.080(5) Uani 1 1 d . . . . .
C41 C 0.6136(10) 0.3250(7) 0.6240(7) 0.066(4) Uani 1 1 d . . . . .
C42 C 0.6660(11) 0.3247(9) 0.5674(9) 0.089(5) Uani 1 1 d . . . . .
C43 C 0.6617(16) 0.3645(12) 0.5158(10) 0.125(8) Uani 1 1 d . . . . .
C44 C 0.6055(17) 0.4083(13) 0.5187(14) 0.159(12) Uani 1 1 d . . . . .
C45 C 0.5512(15) 0.4109(11) 0.5708(11) 0.127(9) Uani 1 1 d . . . . .
C46 C 0.5554(11) 0.3691(8) 0.6217(9) 0.084(5) Uani 1 1 d . . . . .
C47 C 0.4131(10) 0.2536(7) 0.8476(7) 0.067(4) Uani 1 1 d . . . . .
C48 C 0.4267(12) 0.2830(8) 0.9087(9) 0.082(5) Uani 1 1 d . . . . .
C49 C 0.4271(14) 0.2588(11) 0.9752(8) 0.102(6) Uani 1 1 d . . . . .
C50 C 0.4171(14) 0.2020(11) 0.9825(10) 0.103(7) Uani 1 1 d . . . . .
C51 C 0.4028(12) 0.1703(9) 0.9248(11) 0.093(6) Uani 1 1 d . . . . .
C52 C 0.4001(11) 0.1950(7) 0.8588(8) 0.073(4) Uani 1 1 d . . . . .
C53 C 0.5112(9) 0.2448(6) 0.6685(7) 0.056(4) Uani 1 1 d . . . . .
C54 C 0.4312(9) 0.2488(5) 0.7049(6) 0.048(3) Uani 1 1 d . . . . .
C55 C 0.4296(12) 0.1876(9) 0.5788(8) 0.091(6) Uani 1 1 d . . . . .
N1 N 0.3177(8) 0.3745(5) 0.7908(5) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.3641(8) 0.3374(5) 0.7617(5) 0.057(3) Uani 1 1 d . . . . .
F4 F 0.4313(7) 0.1565(6) 0.5200(5) 0.133(5) Uani 1 1 d . . . . .
F5 F 0.2788(6) 0.1657(5) 0.5887(5) 0.108(3) Uani 1 1 d . . . . .
F6 F 0.2795(5) 0.2239(3) 0.7065(4) 0.069(2) Uani 1 1 d . . . . .
F7 F 0.5768(6) 0.2097(5) 0.5692(5) 0.108(4) Uani 1 1 d . . . . .
F8 F 0.6822(14) 0.4270(9) 0.8702(11) 0.249(11) Uani 1 1 d . . . . .
F9 F 0.6657(15) 0.3512(12) 0.9743(8) 0.302(14) Uani 1 1 d . . . . .
F10 F 0.6245(10) 0.2386(10) 0.9422(7) 0.212(9) Uani 1 1 d . . . . .
F11 F 0.5938(6) 0.2095(5) 0.8102(5) 0.093(3) Uani 1 1 d . . . . .
F12 F 0.6564(9) 0.3977(5) 0.7391(8) 0.127(4) Uani 1 1 d . . . . .
F13 F 0.6215(6) 0.1438(4) 0.6853(6) 0.110(4) Uani 1 1 d . . . . .
F14 F 0.7672(8) 0.0852(5) 0.6879(9) 0.155(6) Uani 1 1 d . . . . .
F15 F 0.9370(6) 0.2521(5) 0.6918(6) 0.112(3) Uani 1 1 d . . . . .
F16 F 0.7899(6) 0.3131(4) 0.6934(5) 0.095(3) Uani 1 1 d . . . . .
F17 F 0.9283(7) 0.1372(5) 0.6910(7) 0.133(4) Uani 1 1 d . . . . .
F18 F 0.7248(6) 0.2810(5) 0.5584(5) 0.094(3) Uani 1 1 d . . . . .
F19 F 0.4919(10) 0.4541(7) 0.5728(8) 0.186(8) Uani 1 1 d . . . . .
F20 F 0.4977(6) 0.3746(4) 0.6704(4) 0.083(3) Uani 1 1 d . . . . .
F21 F 0.6032(12) 0.4492(9) 0.4696(10) 0.240(11) Uani 1 1 d . . . . .
F22 F 0.7179(9) 0.3619(7) 0.4638(6) 0.166(6) Uani 1 1 d . . . . .
F23 F 0.4428(8) 0.3401(5) 0.9055(5) 0.115(4) Uani 1 1 d . . . . .
F24 F 0.4413(10) 0.2915(6) 1.0319(5) 0.149(5) Uani 1 1 d . . . . .
F25 F 0.4154(9) 0.1771(6) 1.0439(5) 0.141(5) Uani 1 1 d . . . . .
F26 F 0.3924(9) 0.1125(5) 0.9289(6) 0.134(4) Uani 1 1 d . . . . .
F27 F 0.3851(7) 0.1602(4) 0.8046(5) 0.098(3) Uani 1 1 d . . . . .
P1 P 0.2028(3) 0.42011(19) 0.6771(2) 0.0744(12) Uani 1 1 d . . . . .
P2 P 0.3407(3) 0.50014(19) 0.7649(3) 0.0868(14) Uani 1 1 d . . . . .
P3 P 0.2576(3) 0.4374(3) 0.9304(2) 0.0952(16) Uani 1 1 d . . . . .
P4 P 0.1327(3) 0.35173(19) 0.8423(2) 0.0779(12) Uani 1 1 d . . . . .
W1 W 0.23683(4) 0.42510(3) 0.80423(3) 0.0694(3) Uani 1 1 d . . . . .
O1 O 0.1261(6) 0.4915(4) 0.8082(7) 0.100(4) Uani 1 1 d . . . . .
B1 B 0.4072(10) 0.2839(7) 0.7732(8) 0.057(4) Uani 1 1 d . . . . .
B2 B 0.6077(11) 0.2756(7) 0.6868(8) 0.062(4) Uani 1 1 d . . . . .
C100 C 0.348(3) 0.599(2) 0.772(3) 0.29(3) Uiso 1 1 d . . . . .
H10C H 0.389623 0.585146 0.739849 0.429 Uiso 1 1 calc R U . . .
H10D H 0.352242 0.640803 0.776082 0.429 Uiso 1 1 calc R U . . .
H10E H 0.287322 0.588738 0.755308 0.429 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
C1 O1 1.456(19) . ?
C1 C2 1.53(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.46(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.50(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.49(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.47(3) . ?
C5 P1 1.87(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.55(3) . ?
C7 P1 1.81(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.51(3) . ?
C9 P1 1.81(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 P2 1.85(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.55(3) . ?
C11 P2 1.801(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C100 1.10(6) . ?
C13 P2 2.20(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.55(3) . ?
C14 P3 1.84(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 P4 1.79(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.45(3) . ?
C16 P4 1.818(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.47(2) . ?
C18 P4 1.892(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.53(4) . ?
C20 P3 1.84(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.47(3) . ?
C22 P3 1.95(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 F7 1.344(16) . ?
C25 C55 1.38(2) . ?
C25 C53 1.386(19) . ?
C26 F5 1.352(17) . ?
C26 C27 1.37(2) . ?
C26 C55 1.38(2) . ?
C27 F6 1.351(15) . ?
C27 C54 1.377(18) . ?
C29 C34 1.36(2) . ?
C29 C30 1.41(3) . ?
C29 B2 1.66(2) . ?
C30 F12 1.31(2) . ?
C30 C31 1.39(4) . ?
C31 C32 1.28(5) . ?
C31 F8 1.36(4) . ?
C32 C33 1.37(5) . ?
C32 F9 1.41(4) . ?
C33 F10 1.36(4) . ?
C33 C34 1.42(3) . ?
C34 F11 1.36(2) . ?
C35 C36 1.39(2) . ?
C35 C40 1.39(2) . ?
C35 B2 1.67(2) . ?
C36 F13 1.329(18) . ?
C36 C37 1.37(2) . ?
C37 F14 1.33(2) . ?
C37 C38 1.35(3) . ?
C38 F17 1.34(2) . ?
C38 C39 1.37(3) . ?
C39 F15 1.365(18) . ?
C39 C40 1.38(2) . ?
C40 F16 1.323(19) . ?
C41 C46 1.36(2) . ?
C41 C42 1.39(2) . ?
C41 B2 1.68(2) . ?
C42 C43 1.36(3) . ?
C42 F18 1.37(2) . ?
C43 C44 1.34(3) . ?
C43 F22 1.36(2) . ?
C44 C45 1.34(3) . ?
C44 F21 1.34(2) . ?
C45 F19 1.36(2) . ?
C45 C46 1.38(2) . ?
C46 F20 1.332(16) . ?
C47 C48 1.37(2) . ?
C47 C52 1.41(2) . ?
C47 B1 1.59(2) . ?
C48 F23 1.363(19) . ?
C48 C49 1.40(2) . ?
C49 F24 1.34(2) . ?
C49 C50 1.35(3) . ?
C50 F25 1.32(2) . ?
C50 C51 1.34(3) . ?
C51 F26 1.37(2) . ?
C51 C52 1.39(2) . ?
C52 F27 1.330(18) . ?
C53 C54 1.444(18) . ?
C53 B2 1.65(2) . ?
C54 B1 1.61(2) . ?
C55 F4 1.347(18) . ?
N1 N2 1.272(16) . ?
N1 W1 1.737(14) . ?
N2 B1 1.42(2) . ?
P1 W1 2.466(4) . ?
P2 C100 2.33(5) . ?
P2 W1 2.510(4) . ?
P3 W1 2.440(5) . ?
P4 W1 2.477(4) . ?
W1 O1 2.294(10) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?

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
O1 C1 C2 104.7(15) . . ?
O1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C3 C2 C1 102.4(18) . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C2 C3 C4 102.9(18) . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 C3 105.9(15) . . ?
O1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 P1 111.4(18) . . ?
C6 C5 H5A 109.3 . . ?
P1 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
P1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 115.8(17) . . ?
C8 C7 H7A 108.3 . . ?
P1 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
P1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 111.1(16) . . ?
C10 C9 H9A 109.4 . . ?
P1 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
P1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 P2 110.1(14) . . ?
C9 C10 H10A 109.6 . . ?
P2 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
P2 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 P2 118.8(16) . . ?
C12 C11 H11A 107.6 . . ?
P2 C11 H11A 107.6 . . ?
C12 C11 H11B 107.6 . . ?
P2 C11 H11B 107.6 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C100 C13 P2 82(5) . . ?
C100 C13 H13A 114.9 . . ?
P2 C13 H13A 114.9 . . ?
C100 C13 H13B 114.9 . . ?
P2 C13 H13B 114.9 . . ?
H13A C13 H13B 112.0 . . ?
C15 C14 P3 110.8(14) . . ?
C15 C14 H14A 109.5 . . ?
P3 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 P4 108.8(13) . . ?
C14 C15 H15A 109.9 . . ?
P4 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
P4 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 P4 119.9(15) . . ?
C17 C16 H16A 107.3 . . ?
P4 C16 H16A 107.3 . . ?
C17 C16 H16B 107.3 . . ?
P4 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P4 117.8(14) . . ?
C19 C18 H18A 107.8 . . ?
P4 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
P4 C18 H18B 107.8 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P3 120(2) . . ?
C21 C20 H20A 107.2 . . ?
P3 C20 H20A 107.2 . . ?
C21 C20 H20B 107.2 . . ?
P3 C20 H20B 107.2 . . ?
H20A C20 H20B 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P3 118(2) . . ?
C23 C22 H22A 107.9 . . ?
P3 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
P3 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F7 C25 C55 115.8(13) . . ?
F7 C25 C53 119.7(13) . . ?
C55 C25 C53 124.5(14) . . ?
F5 C26 C27 121.3(15) . . ?
F5 C26 C55 119.9(15) . . ?
C27 C26 C55 118.8(15) . . ?
F6 C27 C26 114.7(13) . . ?
F6 C27 C54 120.9(12) . . ?
C26 C27 C54 124.4(14) . . ?
C34 C29 C30 115.1(17) . . ?
C34 C29 B2 118.1(16) . . ?
C30 C29 B2 126.5(16) . . ?
F12 C30 C31 119(3) . . ?
F12 C30 C29 122.2(16) . . ?
C31 C30 C29 119(3) . . ?
C32 C31 F8 120(4) . . ?
C32 C31 C30 122(4) . . ?
F8 C31 C30 116(4) . . ?
C31 C32 C33 123(4) . . ?
C31 C32 F9 120(5) . . ?
C33 C32 F9 114(4) . . ?
F10 C33 C32 127(3) . . ?
F10 C33 C34 119(3) . . ?
C32 C33 C34 114(3) . . ?
F11 C34 C29 120.8(15) . . ?
F11 C34 C33 114(2) . . ?
C29 C34 C33 125(3) . . ?
C36 C35 C40 114.2(15) . . ?
C36 C35 B2 127.1(14) . . ?
C40 C35 B2 118.8(15) . . ?
F13 C36 C37 115.7(16) . . ?
F13 C36 C35 121.5(14) . . ?
C37 C36 C35 122.8(17) . . ?
F14 C37 C38 119.0(18) . . ?
F14 C37 C36 119.3(18) . . ?
C38 C37 C36 121.7(19) . . ?
F17 C38 C37 122.9(19) . . ?
F17 C38 C39 119(2) . . ?
C37 C38 C39 118.2(17) . . ?
F15 C39 C38 120.0(17) . . ?
F15 C39 C40 120.0(18) . . ?
C38 C39 C40 120.0(17) . . ?
F16 C40 C39 116.2(16) . . ?
F16 C40 C35 120.7(15) . . ?
C39 C40 C35 123.1(17) . . ?
C46 C41 C42 112.5(15) . . ?
C46 C41 B2 118.8(13) . . ?
C42 C41 B2 128.3(14) . . ?
C43 C42 F18 114.7(16) . . ?
C43 C42 C41 124.4(18) . . ?
F18 C42 C41 120.9(16) . . ?
C44 C43 F22 120(2) . . ?
C44 C43 C42 119.6(18) . . ?
F22 C43 C42 120(2) . . ?
C43 C44 C45 119(2) . . ?
C43 C44 F21 120(2) . . ?
C45 C44 F21 120(2) . . ?
C44 C45 F19 119.9(19) . . ?
C44 C45 C46 120(2) . . ?
F19 C45 C46 120.4(16) . . ?
F20 C46 C41 120.5(15) . . ?
F20 C46 C45 115.4(16) . . ?
C41 C46 C45 124.1(15) . . ?
C48 C47 C52 111.9(14) . . ?
C48 C47 B1 123.0(15) . . ?
C52 C47 B1 125.0(14) . . ?
F23 C48 C47 118.2(15) . . ?
F23 C48 C49 116.8(17) . . ?
C47 C48 C49 125.1(18) . . ?
F24 C49 C50 119.6(17) . . ?
F24 C49 C48 120(2) . . ?
C50 C49 C48 120.1(19) . . ?
F25 C50 C51 119(2) . . ?
F25 C50 C49 123(2) . . ?
C51 C50 C49 118.3(17) . . ?
C50 C51 F26 120.9(18) . . ?
C50 C51 C52 121.2(19) . . ?
F26 C51 C52 118(2) . . ?
F27 C52 C51 116.9(17) . . ?
F27 C52 C47 119.7(13) . . ?
C51 C52 C47 123.4(18) . . ?
C25 C53 C54 116.3(12) . . ?
C25 C53 B2 114.4(12) . . ?
C54 C53 B2 129.1(11) . . ?
C27 C54 C53 117.6(11) . . ?
C27 C54 B1 110.0(12) . . ?
C53 C54 B1 132.2(12) . . ?
F4 C55 C26 121.3(15) . . ?
F4 C55 C25 120.3(15) . . ?
C26 C55 C25 118.4(14) . . ?
N2 N1 W1 161.6(9) . . ?
N1 N2 B1 142.6(12) . . ?
C7 P1 C9 107.8(12) . . ?
C7 P1 C5 105.6(11) . . ?
C9 P1 C5 92.5(11) . . ?
C7 P1 W1 119.4(7) . . ?
C9 P1 W1 106.7(9) . . ?
C5 P1 W1 120.9(7) . . ?
C11 P2 C10 105.8(10) . . ?
C11 P2 C13 94.4(10) . . ?
C10 P2 C13 116.0(15) . . ?
C11 P2 C100 105.6(14) . . ?
C10 P2 C100 88.3(15) . . ?
C13 P2 C100 27.8(17) . . ?
C11 P2 W1 109.3(6) . . ?
C10 P2 W1 108.1(8) . . ?
C13 P2 W1 121.1(8) . . ?
C100 P2 W1 134.9(13) . . ?
C14 P3 C20 107.6(13) . . ?
C14 P3 C22 106.2(11) . . ?
C20 P3 C22 101.8(11) . . ?
C14 P3 W1 107.4(6) . . ?
C20 P3 W1 120.7(10) . . ?
C22 P3 W1 112.2(7) . . ?
C15 P4 C16 102.2(11) . . ?
C15 P4 C18 105.7(9) . . ?
C16 P4 C18 101.7(9) . . ?
C15 P4 W1 110.4(8) . . ?
C16 P4 W1 110.5(6) . . ?
C18 P4 W1 123.9(6) . . ?
N1 W1 O1 173.3(5) . . ?
N1 W1 P3 100.6(4) . . ?
O1 W1 P3 86.1(4) . . ?
N1 W1 P1 85.5(3) . . ?
O1 W1 P1 87.8(4) . . ?
P3 W1 P1 173.86(16) . . ?
N1 W1 P4 92.3(3) . . ?
O1 W1 P4 88.8(3) . . ?
P3 W1 P4 80.16(17) . . ?
P1 W1 P4 99.55(16) . . ?
N1 W1 P2 88.3(3) . . ?
O1 W1 P2 90.6(3) . . ?
P3 W1 P2 100.16(18) . . ?
P1 W1 P2 80.06(17) . . ?
P4 W1 P2 179.26(16) . . ?
C1 O1 C4 106.8(12) . . ?
C1 O1 W1 126.3(9) . . ?
C4 O1 W1 126.4(9) . . ?
N2 B1 C47 121.9(13) . . ?
N2 B1 C54 116.7(12) . . ?
C47 B1 C54 120.1(13) . . ?
C53 B2 C29 113.5(12) . . ?
C53 B2 C35 115.9(12) . . ?
C29 B2 C35 100.2(11) . . ?
C53 B2 C41 103.8(11) . . ?
C29 B2 C41 113.9(13) . . ?
C35 B2 C41 109.9(12) . . ?
C13 C100 P2 70(4) . . ?
C13 C100 H10C 109.5 . . ?
P2 C100 H10C 69.8 . . ?
C13 C100 H10D 109.5 . . ?
P2 C100 H10D 178.4 . . ?
H10C C100 H10D 109.5 . . ?
C13 C100 H10E 109.5 . . ?
P2 C100 H10E 72.1 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?

_refine_diff_density_max         3.805
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.131




####################################################################### 
# 
# 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_AC256
_database_code_depnum_ccdc_archive 'CCDC 2285830'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Centre National de la Recherche Scientifique
France
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_length_a                   10.96920(3)
_cell_length_b                   20.06390(4)
_cell_length_c                   20.47910(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.510(3)
_cell_angle_gamma                90
_cell_volume                     4416.50(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 B1 F15 N2 P4 W1 
# Dc =      1.67 Fooo =   2112.00 Mu =     28.55 M =   1111.98
# Found Formula = C38 H50 B1 F15 N2 P4 W1 
# Dc =      1.71 FOOO =   2264.00 Mu =     28.55 M =   1138.35

_chemical_formula_sum            'C38 H50 B1 F15 N2 P4 W1'
_chemical_formula_moiety         'C38 H50 B1 F15 N2 P4 W1'
_chemical_compound_source        .
_chemical_formula_weight         1138.35


_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    110

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.712
# Non-dispersive F(000): 
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    2.855

# Sheldrick geometric approximatio 0.75 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      110
_diffrn_reflns_number            95890
_diffrn_reflns_av_unetI/netI     0.074
_reflns_number_total             11037
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11037 
# Theoretical number of reflections is about 22230 


_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         28.425
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        27.856
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              27



_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.54
_refine_diff_density_max         0.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 

_refine_ls_number_restraints     0
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11030
_refine_ls_wR_factor_ref         0.0473
_refine_ls_goodness_of_fit_ref   0.9933
_refine_ls_shift/su_max          0.0049467
_refine_ls_shift/su_mean         0.0000511


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0254
_refine_ls_wR_factor_all         0.0737

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9836
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_gt          0.0510


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² + 5.38P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.221561(7) 0.301816(4) 0.640188(4) 0.0096 1.0000 Uani . . . . . .
P2 P 0.43078(5) 0.25055(3) 0.65397(3) 0.0123 1.0000 Uani . . . . . .
P3 P 0.09600(5) 0.38856(3) 0.57662(3) 0.0143 1.0000 Uani . . . . . .
P4 P 0.10474(5) 0.23258(3) 0.54526(3) 0.0145 1.0000 Uani . . . . . .
P1 P 0.22118(5) 0.22403(3) 0.73434(3) 0.0130 1.0000 Uani . . . . . .
F16 F 0.19799(13) 0.55620(7) 1.01516(6) 0.0228 1.0000 Uani . . . . . .
F15 F 0.19181(14) 0.67709(7) 0.65284(8) 0.0320 1.0000 Uani . . . . . .
F14 F 0.43584(13) 0.58086(7) 1.00005(6) 0.0261 1.0000 Uani . . . . . .
F13 F 0.83745(13) 0.47078(8) 0.80699(8) 0.0323 1.0000 Uani . . . . . .
F12 F 0.10453(13) 0.46157(9) 0.80327(7) 0.0350 1.0000 Uani . . . . . .
F9 F 0.03589(13) 0.49709(8) 0.91561(8) 0.0342 1.0000 Uani . . . . . .
F10 F 0.64779(15) 0.29855(8) 0.90609(7) 0.0347 1.0000 Uani . . . . . .
F8 F 0.85675(13) 0.35618(8) 0.88016(7) 0.0341 1.0000 Uani . . . . . .
F11 F 0.47638(15) 0.54808(8) 0.56320(8) 0.0358 1.0000 Uani . . . . . .
F1 F 0.50847(12) 0.54585(7) 0.88913(7) 0.0232 1.0000 Uani . . . . . .
F2 F 0.62001(12) 0.52721(6) 0.76417(7) 0.0230 1.0000 Uani . . . . . .
N1 N 0.27239(15) 0.36800(8) 0.70508(8) 0.0109 1.0000 Uani . . . . . .
F3 F 0.21043(13) 0.59496(7) 0.75449(7) 0.0289 1.0000 Uani . . . . . .
F4 F 0.48861(13) 0.46080(7) 0.66158(7) 0.0249 1.0000 Uani . . . . . .
F5 F 0.32516(14) 0.65660(7) 0.55584(7) 0.0316 1.0000 Uani . . . . . .
F6 F 0.42582(13) 0.35263(7) 0.86163(7) 0.0248 1.0000 Uani . . . . . .
N2 N 0.28193(16) 0.40823(9) 0.74867(9) 0.0148 1.0000 Uani . . . . . .
C2 C 0.4921(2) 0.21445(11) 0.58482(11) 0.0193 1.0000 Uani . . . . . .
C1 C -0.0180(2) 0.35393(11) 0.50654(11) 0.0202 1.0000 Uani . . . . . .
C39 C 0.5547(2) 0.30909(11) 0.68983(11) 0.0187 1.0000 Uani . . . . . .
C38 C 0.4488(2) 0.18073(11) 0.71335(12) 0.0201 1.0000 Uani . . . . . .
C37 C 0.31356(19) 0.49704(10) 0.84121(10) 0.0138 1.0000 Uani . . . . . .
C36 C 0.7446(2) 0.38313(13) 0.85580(11) 0.0226 1.0000 Uani . . . . . .
C35 C 0.5246(2) 0.38326(11) 0.84445(10) 0.0177 1.0000 Uani . . . . . .
C34 C 0.5103(3) 0.26418(13) 0.53136(13) 0.0294 1.0000 Uani . . . . . .
C33 C 0.0316(2) 0.29072(11) 0.47896(11) 0.0214 1.0000 Uani . . . . . .
C32 C 0.2347(2) 0.53873(10) 0.95881(10) 0.0164 1.0000 Uani . . . . . .
C31 C 0.7350(2) 0.44070(12) 0.81926(11) 0.0216 1.0000 Uani . . . . . .
C30 C 0.6867(2) 0.28211(13) 0.70789(14) 0.0300 1.0000 Uani . . . . . .
C29 C 0.6190(2) 0.46801(11) 0.79613(11) 0.0171 1.0000 Uani . . . . . .
C28 C 0.1927(2) 0.48858(12) 0.85114(11) 0.0196 1.0000 Uani . . . . . .
C27 C 0.2681(2) 0.62401(11) 0.65617(11) 0.0209 1.0000 Uani . . . . . .
C26 C 0.6392(2) 0.35458(12) 0.86918(11) 0.0221 1.0000 Uani . . . . . .
C25 C 0.3805(2) 0.19633(12) 0.76952(11) 0.0196 1.0000 Uani . . . . . .
C115 C 0.0347(3) 0.27715(15) 0.79521(14) 0.0339 1.0000 Uani . . . . . .
C114 C 0.2407(3) 0.43308(17) 0.48300(19) 0.0524 1.0000 Uani . . . . . .
C113 C 0.1268(3) 0.10469(13) 0.78462(14) 0.0320 1.0000 Uani . . . . . .
C112 C 0.1730(2) 0.26227(11) 0.80640(11) 0.0195 1.0000 Uani . . . . . .
C111 C 0.1315(2) 0.14607(11) 0.72238(12) 0.0212 1.0000 Uani . . . . . .
C110 C 0.4115(2) 0.55935(12) 0.61120(11) 0.0223 1.0000 Uani . . . . . .
B1 B 0.3663(2) 0.46859(11) 0.77664(11) 0.0130 1.0000 Uani . . . . . .
C23 C 0.3351(2) 0.61426(11) 0.60723(11) 0.0215 1.0000 Uani . . . . . .
C22 C 0.0056(2) 0.44208(12) 0.62261(12) 0.0247 1.0000 Uani . . . . . .
C21 C 0.4171(2) 0.51518(11) 0.66343(11) 0.0183 1.0000 Uani . . . . . .
C20 C -0.0268(2) 0.17877(12) 0.55432(12) 0.0224 1.0000 Uani . . . . . .
C116 C -0.1066(3) 0.41047(16) 0.64328(18) 0.0481 1.0000 Uani . . . . . .
C10 C 0.35479(19) 0.52356(10) 0.71594(10) 0.0146 1.0000 Uani . . . . . .
C11 C 0.50800(19) 0.44022(10) 0.80528(10) 0.0146 1.0000 Uani . . . . . .
C12 C 0.1735(2) 0.45387(12) 0.53723(13) 0.0279 1.0000 Uani . . . . . .
C13 C -0.1334(2) 0.21195(13) 0.57912(16) 0.0326 1.0000 Uani . . . . . .
C14 C 0.1832(2) 0.17600(12) 0.49653(11) 0.0220 1.0000 Uani . . . . . .
C15 C 0.3543(2) 0.55052(10) 0.95129(10) 0.0165 1.0000 Uani . . . . . .
C16 C 0.2239(2) 0.11081(12) 0.53326(14) 0.0280 1.0000 Uani . . . . . .
C17 C 0.1526(2) 0.50795(11) 0.90821(11) 0.0196 1.0000 Uani . . . . . .
C18 C 0.2788(2) 0.57955(11) 0.70887(11) 0.0179 1.0000 Uani . . . . . .
C19 C 0.3899(2) 0.53056(10) 0.89336(10) 0.0147 1.0000 Uani . . . . . .
H21 H 0.5705 0.1941 0.6025 0.0237 1.0000 Uiso . . . . . .
H22 H 0.4359 0.1806 0.5642 0.0237 1.0000 Uiso . . . . . .
H11 H -0.0930 0.3435 0.5212 0.0249 1.0000 Uiso . . . . . .
H12 H -0.0362 0.3866 0.4719 0.0249 1.0000 Uiso . . . . . .
H391 H 0.5346 0.3271 0.7296 0.0223 1.0000 Uiso . . . . . .
H392 H 0.5547 0.3444 0.6587 0.0223 1.0000 Uiso . . . . . .
H381 H 0.5347 0.1735 0.7310 0.0254 1.0000 Uiso . . . . . .
H382 H 0.4144 0.1412 0.6907 0.0254 1.0000 Uiso . . . . . .
H341 H 0.5422 0.2425 0.4971 0.0361 1.0000 Uiso . . . . . .
H342 H 0.5674 0.2981 0.5508 0.0361 1.0000 Uiso . . . . . .
H343 H 0.4327 0.2846 0.5126 0.0361 1.0000 Uiso . . . . . .
H331 H 0.0921 0.3033 0.4534 0.0263 1.0000 Uiso . . . . . .
H332 H -0.0352 0.2686 0.4503 0.0263 1.0000 Uiso . . . . . .
H301 H 0.7431 0.3166 0.7260 0.0369 1.0000 Uiso . . . . . .
H302 H 0.6910 0.2473 0.7401 0.0369 1.0000 Uiso . . . . . .
H303 H 0.7111 0.2646 0.6691 0.0369 1.0000 Uiso . . . . . .
H251 H 0.4239 0.2311 0.7968 0.0245 1.0000 Uiso . . . . . .
H252 H 0.3782 0.1579 0.7962 0.0245 1.0000 Uiso . . . . . .
H1151 H 0.0148 0.2968 0.8342 0.0416 1.0000 Uiso . . . . . .
H1152 H -0.0113 0.2367 0.7858 0.0416 1.0000 Uiso . . . . . .
H1153 H 0.0116 0.3068 0.7588 0.0416 1.0000 Uiso . . . . . .
H1141 H 0.2771 0.4706 0.4659 0.0628 1.0000 Uiso . . . . . .
H1142 H 0.3045 0.4017 0.5001 0.0628 1.0000 Uiso . . . . . .
H1143 H 0.1834 0.4125 0.4472 0.0628 1.0000 Uiso . . . . . .
H1131 H 0.0786 0.0655 0.7730 0.0396 1.0000 Uiso . . . . . .
H1132 H 0.0917 0.1302 0.8153 0.0396 1.0000 Uiso . . . . . .
H1133 H 0.2096 0.0919 0.8056 0.0396 1.0000 Uiso . . . . . .
H1121 H 0.1948 0.2329 0.8436 0.0240 1.0000 Uiso . . . . . .
H1122 H 0.2177 0.3031 0.8166 0.0240 1.0000 Uiso . . . . . .
H1111 H 0.0476 0.1571 0.7020 0.0263 1.0000 Uiso . . . . . .
H1112 H 0.1655 0.1188 0.6923 0.0263 1.0000 Uiso . . . . . .
H221 H 0.0602 0.4572 0.6620 0.0298 1.0000 Uiso . . . . . .
H222 H -0.0229 0.4796 0.5952 0.0298 1.0000 Uiso . . . . . .
H201 H 0.0049 0.1442 0.5852 0.0270 1.0000 Uiso . . . . . .
H202 H -0.0594 0.1594 0.5121 0.0270 1.0000 Uiso . . . . . .
H1161 H -0.1471 0.4418 0.6665 0.0579 1.0000 Uiso . . . . . .
H1162 H -0.0811 0.3731 0.6715 0.0579 1.0000 Uiso . . . . . .
H1163 H -0.1642 0.3955 0.6047 0.0579 1.0000 Uiso . . . . . .
H121 H 0.2328 0.4751 0.5713 0.0335 1.0000 Uiso . . . . . .
H122 H 0.1118 0.4859 0.5185 0.0335 1.0000 Uiso . . . . . .
H131 H -0.1964 0.1800 0.5820 0.0400 1.0000 Uiso . . . . . .
H132 H -0.1042 0.2310 0.6218 0.0400 1.0000 Uiso . . . . . .
H133 H -0.1685 0.2462 0.5488 0.0400 1.0000 Uiso . . . . . .
H141 H 0.2552 0.1980 0.4870 0.0271 1.0000 Uiso . . . . . .
H142 H 0.1283 0.1661 0.4555 0.0271 1.0000 Uiso . . . . . .
H161 H 0.2643 0.0828 0.5069 0.0345 1.0000 Uiso . . . . . .
H162 H 0.2799 0.1201 0.5743 0.0345 1.0000 Uiso . . . . . .
H163 H 0.1529 0.0882 0.5428 0.0345 1.0000 Uiso . . . . . .
H1 H 0.073(2) 0.2986(12) 0.6545(13) 0.021(7) 1.0000 Uiso . . . . . .
H2 H 0.294(3) 0.3263(16) 0.5779(16) 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P2 . 2.4792(5) yes
W1 . P3 . 2.4300(5) yes
W1 . P4 . 2.5214(5) yes
W1 . P1 . 2.4813(5) yes
W1 . N1 . 1.8826(17) yes
W1 . H1 . 1.71(3) no
W1 . H2 . 1.70(3) no
P2 . C2 . 1.834(2) yes
P2 . C39 . 1.835(2) yes
P2 . C38 . 1.840(2) yes
P3 . C1 . 1.841(2) yes
P3 . C22 . 1.842(2) yes
P3 . C12 . 1.834(3) yes
P4 . C33 . 1.848(2) yes
P4 . C20 . 1.841(2) yes
P4 . C14 . 1.835(2) yes
P1 . C25 . 1.838(2) yes
P1 . C112 . 1.832(2) yes
P1 . C111 . 1.838(2) yes
F16 . C32 . 1.343(2) yes
F15 . C27 . 1.348(3) yes
F14 . C15 . 1.346(2) yes
F13 . C31 . 1.342(3) yes
F12 . C28 . 1.346(2) yes
F9 . C17 . 1.337(3) yes
F10 . C26 . 1.347(3) yes
F8 . C36 . 1.345(2) yes
F11 . C110 . 1.343(3) yes
F1 . C19 . 1.356(2) yes
F2 . C29 . 1.357(2) yes
N1 . N2 . 1.193(2) yes
F3 . C18 . 1.345(3) yes
F4 . C21 . 1.349(3) yes
F5 . C23 . 1.340(2) yes
F6 . C35 . 1.352(3) yes
N2 . B1 . 1.562(3) yes
C2 . C34 . 1.523(3) yes
C2 . H21 . 0.956 no
C2 . H22 . 0.957 no
C1 . C33 . 1.532(3) yes
C1 . H11 . 0.953 no
C1 . H12 . 0.957 no
C39 . C30 . 1.521(3) yes
C39 . H391 . 0.956 no
C39 . H392 . 0.953 no
C38 . C25 . 1.525(3) yes
C38 . H381 . 0.952 no
C38 . H382 . 0.956 no
C37 . C28 . 1.391(3) yes
C37 . B1 . 1.648(3) yes
C37 . C19 . 1.392(3) yes
C36 . C31 . 1.369(3) yes
C36 . C26 . 1.366(4) yes
C35 . C26 . 1.383(3) yes
C35 . C11 . 1.387(3) yes
C34 . H341 . 0.949 no
C34 . H342 . 0.956 no
C34 . H343 . 0.954 no
C33 . H331 . 0.957 no
C33 . H332 . 0.952 no
C32 . C15 . 1.371(3) yes
C32 . C17 . 1.376(3) yes
C31 . C29 . 1.380(3) yes
C30 . H301 . 0.953 no
C30 . H302 . 0.954 no
C30 . H303 . 0.954 no
C29 . C11 . 1.385(3) yes
C28 . C17 . 1.384(3) yes
C27 . C23 . 1.370(3) yes
C27 . C18 . 1.387(3) yes
C25 . H251 . 0.958 no
C25 . H252 . 0.949 no
C115 . C112 . 1.519(3) yes
C115 . H1151 . 0.955 no
C115 . H1152 . 0.955 no
C115 . H1153 . 0.948 no
C114 . C12 . 1.509(4) yes
C114 . H1141 . 0.951 no
C114 . H1142 . 0.954 no
C114 . H1143 . 0.958 no
C113 . C111 . 1.531(3) yes
C113 . H1131 . 0.950 no
C113 . H1132 . 0.950 no
C113 . H1133 . 0.959 no
C112 . H1121 . 0.955 no
C112 . H1122 . 0.956 no
C111 . H1111 . 0.957 no
C111 . H1112 . 0.954 no
C110 . C23 . 1.376(3) yes
C110 . C21 . 1.381(3) yes
B1 . C10 . 1.648(3) yes
B1 . C11 . 1.649(3) yes
C22 . C116 . 1.519(4) yes
C22 . H221 . 0.953 no
C22 . H222 . 0.954 no
C21 . C10 . 1.395(3) yes
C20 . C13 . 1.518(3) yes
C20 . H201 . 0.956 no
C20 . H202 . 0.950 no
C116 . H1161 . 0.951 no
C116 . H1162 . 0.954 no
C116 . H1163 . 0.956 no
C10 . C18 . 1.389(3) yes
C12 . H121 . 0.954 no
C12 . H122 . 0.957 no
C13 . H131 . 0.954 no
C13 . H132 . 0.950 no
C13 . H133 . 0.954 no
C14 . C16 . 1.530(3) yes
C14 . H141 . 0.958 no
C14 . H142 . 0.953 no
C15 . C19 . 1.380(3) yes
C16 . H161 . 0.949 no
C16 . H162 . 0.956 no
C16 . H163 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . W1 . P3 . 140.443(18) yes
P2 . W1 . P4 . 100.118(18) yes
P3 . W1 . P4 . 80.504(18) yes
P2 . W1 . P1 . 78.207(17) yes
P3 . W1 . P1 . 141.089(18) yes
P4 . W1 . P1 . 99.973(18) yes
P2 . W1 . N1 . 94.32(5) yes
P3 . W1 . N1 . 85.95(5) yes
P4 . W1 . N1 . 165.07(5) yes
P1 . W1 . N1 . 86.64(5) yes
P2 . W1 . H1 . 148.8(8) no
P3 . W1 . H1 . 70.2(8) no
P4 . W1 . H1 . 75.9(9) no
P1 . W1 . H1 . 72.2(8) no
N1 . W1 . H1 . 93.6(8) no
P2 . W1 . H2 . 69.2(11) no
P3 . W1 . H2 . 72.0(11) no
P4 . W1 . H2 . 79.8(11) no
P1 . W1 . H2 . 146.7(11) no
N1 . W1 . H2 . 102.1(11) no
H1 . W1 . H2 . 137.7(14) no
W1 . P2 . C2 . 123.36(8) yes
W1 . P2 . C39 . 112.02(7) yes
C2 . P2 . C39 . 101.84(10) yes
W1 . P2 . C38 . 111.46(7) yes
C2 . P2 . C38 . 101.67(11) yes
C39 . P2 . C38 . 104.46(11) yes
W1 . P3 . C1 . 111.81(7) yes
W1 . P3 . C22 . 116.66(8) yes
C1 . P3 . C22 . 105.50(11) yes
W1 . P3 . C12 . 118.97(8) yes
C1 . P3 . C12 . 103.25(11) yes
C22 . P3 . C12 . 98.75(12) yes
W1 . P4 . C33 . 107.34(7) yes
W1 . P4 . C20 . 122.24(8) yes
C33 . P4 . C20 . 102.13(11) yes
W1 . P4 . C14 . 122.59(8) yes
C33 . P4 . C14 . 99.96(11) yes
C20 . P4 . C14 . 98.87(11) yes
W1 . P1 . C25 . 110.23(7) yes
W1 . P1 . C112 . 114.08(8) yes
C25 . P1 . C112 . 102.43(11) yes
W1 . P1 . C111 . 121.03(8) yes
C25 . P1 . C111 . 103.70(11) yes
C112 . P1 . C111 . 103.35(10) yes
W1 . N1 . N2 . 167.21(15) yes
N1 . N2 . B1 . 139.13(18) yes
P2 . C2 . C34 . 114.65(16) yes
P2 . C2 . H21 . 108.6 no
C34 . C2 . H21 . 108.4 no
P2 . C2 . H22 . 108.5 no
C34 . C2 . H22 . 108.2 no
H21 . C2 . H22 . 108.4 no
P3 . C1 . C33 . 111.34(15) yes
P3 . C1 . H11 . 109.4 no
C33 . C1 . H11 . 109.1 no
P3 . C1 . H12 . 109.1 no
C33 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 108.6 no
P2 . C39 . C30 . 117.56(16) yes
P2 . C39 . H391 . 107.7 no
C30 . C39 . H391 . 107.3 no
P2 . C39 . H392 . 107.8 no
C30 . C39 . H392 . 107.5 no
H391 . C39 . H392 . 108.7 no
P2 . C38 . C25 . 109.77(15) yes
P2 . C38 . H381 . 109.6 no
C25 . C38 . H381 . 110.1 no
P2 . C38 . H382 . 109.3 no
C25 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 108.8 no
C28 . C37 . B1 . 124.95(18) yes
C28 . C37 . C19 . 113.05(19) yes
B1 . C37 . C19 . 121.96(18) yes
F8 . C36 . C31 . 120.4(2) yes
F8 . C36 . C26 . 120.3(2) yes
C31 . C36 . C26 . 119.2(2) yes
F6 . C35 . C26 . 115.6(2) yes
F6 . C35 . C11 . 120.35(19) yes
C26 . C35 . C11 . 124.0(2) yes
C2 . C34 . H341 . 110.6 no
C2 . C34 . H342 . 109.6 no
H341 . C34 . H342 . 109.0 no
C2 . C34 . H343 . 109.8 no
H341 . C34 . H343 . 109.2 no
H342 . C34 . H343 . 108.7 no
C1 . C33 . P4 . 112.70(15) yes
C1 . C33 . H331 . 108.6 no
P4 . C33 . H331 . 108.8 no
C1 . C33 . H332 . 109.1 no
P4 . C33 . H332 . 109.0 no
H331 . C33 . H332 . 108.7 no
F16 . C32 . C15 . 120.62(19) yes
F16 . C32 . C17 . 120.0(2) yes
C15 . C32 . C17 . 119.33(19) yes
F13 . C31 . C36 . 120.4(2) yes
F13 . C31 . C29 . 120.4(2) yes
C36 . C31 . C29 . 119.2(2) yes
C39 . C30 . H301 . 110.4 no
C39 . C30 . H302 . 110.0 no
H301 . C30 . H302 . 108.8 no
C39 . C30 . H303 . 109.9 no
H301 . C30 . H303 . 108.9 no
H302 . C30 . H303 . 108.8 no
F2 . C29 . C31 . 114.7(2) yes
F2 . C29 . C11 . 120.63(19) yes
C31 . C29 . C11 . 124.7(2) yes
C37 . C28 . F12 . 120.66(19) yes
C37 . C28 . C17 . 124.2(2) yes
F12 . C28 . C17 . 115.12(19) yes
F15 . C27 . C23 . 119.6(2) yes
F15 . C27 . C18 . 120.2(2) yes
C23 . C27 . C18 . 120.2(2) yes
F10 . C26 . C35 . 120.6(2) yes
F10 . C26 . C36 . 119.6(2) yes
C35 . C26 . C36 . 119.7(2) yes
C38 . C25 . P1 . 109.76(15) yes
C38 . C25 . H251 . 109.0 no
P1 . C25 . H251 . 109.4 no
C38 . C25 . H252 . 109.9 no
P1 . C25 . H252 . 109.9 no
H251 . C25 . H252 . 108.8 no
C112 . C115 . H1151 . 110.1 no
C112 . C115 . H1152 . 109.6 no
H1151 . C115 . H1152 . 108.6 no
C112 . C115 . H1153 . 110.1 no
H1151 . C115 . H1153 . 109.2 no
H1152 . C115 . H1153 . 109.2 no
C12 . C114 . H1141 . 110.7 no
C12 . C114 . H1142 . 110.0 no
H1141 . C114 . H1142 . 109.0 no
C12 . C114 . H1143 . 109.9 no
H1141 . C114 . H1143 . 108.7 no
H1142 . C114 . H1143 . 108.4 no
C111 . C113 . H1131 . 110.5 no
C111 . C113 . H1132 . 110.1 no
H1131 . C113 . H1132 . 109.4 no
C111 . C113 . H1133 . 109.4 no
H1131 . C113 . H1133 . 108.7 no
H1132 . C113 . H1133 . 108.7 no
C115 . C112 . P1 . 113.63(17) yes
C115 . C112 . H1121 . 108.9 no
P1 . C112 . H1121 . 108.6 no
C115 . C112 . H1122 . 108.5 no
P1 . C112 . H1122 . 108.5 no
H1121 . C112 . H1122 . 108.5 no
C113 . C111 . P1 . 117.18(17) yes
C113 . C111 . H1111 . 107.4 no
P1 . C111 . H1111 . 107.6 no
C113 . C111 . H1112 . 108.0 no
P1 . C111 . H1112 . 107.8 no
H1111 . C111 . H1112 . 108.5 no
F11 . C110 . C23 . 119.8(2) yes
F11 . C110 . C21 . 120.7(2) yes
C23 . C110 . C21 . 119.5(2) yes
C37 . B1 . N2 . 106.57(16) yes
C37 . B1 . C10 . 112.77(17) yes
N2 . B1 . C10 . 106.95(16) yes
C37 . B1 . C11 . 106.93(16) yes
N2 . B1 . C11 . 108.09(16) yes
C10 . B1 . C11 . 115.13(17) yes
F5 . C23 . C110 . 120.5(2) yes
F5 . C23 . C27 . 120.8(2) yes
C110 . C23 . C27 . 118.7(2) yes
P3 . C22 . C116 . 116.61(18) yes
P3 . C22 . H221 . 107.9 no
C116 . C22 . H221 . 107.7 no
P3 . C22 . H222 . 107.9 no
C116 . C22 . H222 . 107.7 no
H221 . C22 . H222 . 108.8 no
F4 . C21 . C110 . 115.7(2) yes
F4 . C21 . C10 . 119.77(19) yes
C110 . C21 . C10 . 124.5(2) yes
P4 . C20 . C13 . 116.61(17) yes
P4 . C20 . H201 . 107.6 no
C13 . C20 . H201 . 107.5 no
P4 . C20 . H202 . 107.9 no
C13 . C20 . H202 . 108.0 no
H201 . C20 . H202 . 109.0 no
C22 . C116 . H1161 . 110.4 no
C22 . C116 . H1162 . 109.9 no
H1161 . C116 . H1162 . 109.1 no
C22 . C116 . H1163 . 109.8 no
H1161 . C116 . H1163 . 108.9 no
H1162 . C116 . H1163 . 108.7 no
B1 . C10 . C21 . 121.69(19) yes
B1 . C10 . C18 . 125.05(19) yes
C21 . C10 . C18 . 113.16(19) yes
B1 . C11 . C35 . 119.72(19) yes
B1 . C11 . C29 . 127.17(19) yes
C35 . C11 . C29 . 113.09(19) yes
C114 . C12 . P3 . 117.6(2) yes
C114 . C12 . H121 . 107.5 no
P3 . C12 . H121 . 107.8 no
C114 . C12 . H122 . 107.5 no
P3 . C12 . H122 . 107.7 no
H121 . C12 . H122 . 108.6 no
C20 . C13 . H131 . 110.0 no
C20 . C13 . H132 . 110.1 no
H131 . C13 . H132 . 109.2 no
C20 . C13 . H133 . 109.6 no
H131 . C13 . H133 . 108.8 no
H132 . C13 . H133 . 109.1 no
P4 . C14 . C16 . 112.58(17) yes
P4 . C14 . H141 . 108.8 no
C16 . C14 . H141 . 108.8 no
P4 . C14 . H142 . 109.1 no
C16 . C14 . H142 . 109.1 no
H141 . C14 . H142 . 108.5 no
F14 . C15 . C32 . 120.26(19) yes
F14 . C15 . C19 . 120.6(2) yes
C32 . C15 . C19 . 119.16(19) yes
C14 . C16 . H161 . 110.5 no
C14 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.0 no
C14 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 109.1 no
H162 . C16 . H163 . 108.6 no
C28 . C17 . F9 . 121.5(2) yes
C28 . C17 . C32 . 119.4(2) yes
F9 . C17 . C32 . 119.0(2) yes
C10 . C18 . C27 . 123.9(2) yes
C10 . C18 . F3 . 121.29(19) yes
C27 . C18 . F3 . 114.86(19) yes
F1 . C19 . C37 . 119.88(18) yes
F1 . C19 . C15 . 115.38(18) yes
C37 . C19 . C15 . 124.7(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . C110 . 152 0.95 2.59 3.465(3) yes





