# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wa2866
_database_code_depnum_ccdc_archive 'CCDC 2176264'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-08-30 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         'C42 H36 B2 F3 P'
_chemical_formula_sum            'C42 H36 B2 F3 P'
_chemical_formula_weight         650.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   10.6718(5)
_cell_length_b                   17.6291(9)
_cell_length_c                   19.0191(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.422(4)
_cell_angle_gamma                90
_cell_volume                     3449.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    29453
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      25.97

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32564
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         25.630
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6461
_reflns_number_gt                4756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0231P)²+2.9448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6461
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.00800(8) 0.48197(5) 0.68344(5) 0.0310(2) Uani 1 1 d . . . . .
B1 B 0.6041(3) 0.7122(2) 0.5016(2) 0.0307(8) Uani 1 1 d . . . . .
B2 B 0.5723(3) 0.6537(2) 0.64404(19) 0.0291(8) Uani 1 1 d . . . . .
F1 F 1.00608(18) 0.55986(12) 0.54692(10) 0.0448(5) Uani 1 1 d . . . . .
F2 F 0.27347(19) 0.86674(11) 0.64594(11) 0.0464(5) Uani 1 1 d . . . . .
F3 F 0.29424(19) 0.91719(11) 0.51688(10) 0.0463(5) Uani 1 1 d . . . . .
C1 C 0.7040(3) 0.65424(17) 0.54723(16) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.6843(3) 0.62402(18) 0.61317(16) 0.0293(7) Uani 1 1 d . . . . .
C3 C 0.7713(3) 0.56962(18) 0.65148(17) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.754771 0.547500 0.693682 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8813(3) 0.54614(17) 0.63078(16) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.8980(3) 0.57926(19) 0.56762(17) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.8118(3) 0.62978(18) 0.52475(17) 0.0314(7) Uani 1 1 d . . . . .
H6 H 0.825615 0.647784 0.480324 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5079(3) 0.75230(18) 0.53966(16) 0.0299(7) Uani 1 1 d . . . . .
C12 C 0.4948(3) 0.72495(18) 0.60763(16) 0.0287(7) Uani 1 1 d . . . . .
C13 C 0.4134(3) 0.76358(19) 0.64225(17) 0.0328(7) Uani 1 1 d . . . . .
H13 H 0.402615 0.745136 0.687209 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3492(3) 0.82766(19) 0.61189(18) 0.0346(8) Uani 1 1 d . . . . .
C15 C 0.3602(3) 0.85359(18) 0.54537(18) 0.0337(7) Uani 1 1 d . . . . .
C16 C 0.4357(3) 0.81601(18) 0.50828(17) 0.0324(7) Uani 1 1 d . . . . .
H16 H 0.439010 0.833171 0.461462 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5985(3) 0.72901(19) 0.41942(17) 0.0336(7) Uani 1 1 d . . . . .
C22 C 0.6603(3) 0.7917(2) 0.39728(19) 0.0395(8) Uani 1 1 d . . . . .
C23 C 0.6491(4) 0.8029(2) 0.3230(2) 0.0489(10) Uani 1 1 d . . . . .
H23 H 0.690777 0.845465 0.308470 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5797(4) 0.7541(3) 0.27021(19) 0.0522(11) Uani 1 1 d . . . . .
C25 C 0.5225(4) 0.6920(3) 0.29271(19) 0.0503(10) Uani 1 1 d . . . . .
H25 H 0.476983 0.656883 0.257130 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5288(3) 0.6789(2) 0.36556(18) 0.0401(8) Uani 1 1 d . . . . .
C27 C 0.7409(4) 0.8451(2) 0.4532(2) 0.0547(10) Uani 1 1 d . . . . .
H27A H 0.738420 0.828915 0.502073 0.082 Uiso 0.5 1 calc R U P . .
H27B H 0.705697 0.896583 0.443967 0.082 Uiso 0.5 1 calc R U P . .
H27C H 0.830914 0.844538 0.449788 0.082 Uiso 0.5 1 calc R U P . .
H27D H 0.778267 0.884443 0.428479 0.082 Uiso 0.5 1 calc R U P . .
H27E H 0.810991 0.816775 0.486585 0.082 Uiso 0.5 1 calc R U P . .
H27F H 0.685773 0.868820 0.480764 0.082 Uiso 0.5 1 calc R U P . .
C28 C 0.5667(5) 0.7687(3) 0.1900(2) 0.0832(18) Uani 1 1 d . . . . .
H28A H 0.593069 0.723221 0.167890 0.125 Uiso 1 1 calc R U . . .
H28B H 0.622650 0.811294 0.184938 0.125 Uiso 1 1 calc R U . . .
H28C H 0.476133 0.780892 0.165336 0.125 Uiso 1 1 calc R U . . .
C29 C 0.4582(4) 0.6124(2) 0.3872(2) 0.0562(11) Uani 1 1 d . . . . .
H29A H 0.432034 0.577080 0.346111 0.084 Uiso 1 1 calc R U . . .
H29B H 0.380783 0.630583 0.400530 0.084 Uiso 1 1 calc R U . . .
H29C H 0.515811 0.586407 0.428982 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5417(3) 0.61417(18) 0.71167(16) 0.0286(7) Uani 1 1 d . . . . .
C32 C 0.6225(3) 0.62597(18) 0.78199(17) 0.0314(7) Uani 1 1 d . . . . .
C33 C 0.6002(3) 0.5858(2) 0.84070(17) 0.0367(8) Uani 1 1 d . . . . .
H33 H 0.656108 0.593846 0.888079 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4987(3) 0.5345(2) 0.83193(17) 0.0389(8) Uani 1 1 d . . . . .
C35 C 0.4169(3) 0.5247(2) 0.76214(18) 0.0398(8) Uani 1 1 d . . . . .
H35 H 0.345791 0.490526 0.755118 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4366(3) 0.5637(2) 0.70242(17) 0.0348(8) Uani 1 1 d . . . . .
C37 C 0.7337(3) 0.6824(2) 0.79571(18) 0.0413(8) Uani 1 1 d . . . . .
H37A H 0.737095 0.710992 0.840360 0.062 Uiso 1 1 calc R U . . .
H37B H 0.720056 0.717478 0.754397 0.062 Uiso 1 1 calc R U . . .
H37C H 0.815799 0.655142 0.801234 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4796(4) 0.4896(3) 0.8960(2) 0.0597(11) Uani 1 1 d . . . . .
H38A H 0.501980 0.436303 0.890911 0.089 Uiso 1 1 calc R U . . .
H38B H 0.388631 0.493151 0.897333 0.089 Uiso 1 1 calc R U . . .
H38C H 0.535908 0.510138 0.941356 0.089 Uiso 1 1 calc R U . . .
C39 C 0.3431(3) 0.5516(2) 0.62738(19) 0.0503(10) Uani 1 1 d . . . . .
H39A H 0.276895 0.591609 0.617845 0.075 Uiso 1 1 calc R U . . .
H39B H 0.300864 0.502044 0.625877 0.075 Uiso 1 1 calc R U . . .
H39C H 0.391221 0.553433 0.590140 0.075 Uiso 1 1 calc R U . . .
C41 C 0.9434(3) 0.46268(18) 0.76209(17) 0.0319(7) Uani 1 1 d . . . . .
C42 C 0.9863(4) 0.5101(2) 0.82212(19) 0.0438(8) Uani 1 1 d . . . . .
H42 H 1.049204 0.548136 0.821666 0.053 Uiso 1 1 calc R U . . .
C43 C 0.9382(4) 0.5024(2) 0.8825(2) 0.0526(10) Uani 1 1 d . . . . .
H43 H 0.967308 0.535502 0.922942 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8485(4) 0.4470(2) 0.8841(2) 0.0502(10) Uani 1 1 d . . . . .
H44 H 0.814495 0.442553 0.925230 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8078(3) 0.3979(2) 0.82624(19) 0.0464(9) Uani 1 1 d . . . . .
H45 H 0.747796 0.358627 0.828078 0.056 Uiso 1 1 calc R U . . .
C46 C 0.8548(3) 0.4059(2) 0.76512(18) 0.0376(8) Uani 1 1 d . . . . .
H46 H 0.826029 0.372282 0.725055 0.045 Uiso 1 1 calc R U . . .
C51 C 0.9706(3) 0.39378(18) 0.63115(16) 0.0293(7) Uani 1 1 d . . . . .
C52 C 0.8677(3) 0.3841(2) 0.56889(17) 0.0370(8) Uani 1 1 d . . . . .
H52 H 0.810601 0.425220 0.550925 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8481(3) 0.3150(2) 0.53314(19) 0.0416(8) Uani 1 1 d . . . . .
H53 H 0.778848 0.309619 0.490147 0.050 Uiso 1 1 calc R U . . .
C54 C 0.9277(3) 0.2539(2) 0.5590(2) 0.0434(9) Uani 1 1 d . . . . .
H54 H 0.912876 0.206463 0.534613 0.052 Uiso 1 1 calc R U . . .
C55 C 1.0295(3) 0.2627(2) 0.6211(2) 0.0442(9) Uani 1 1 d . . . . .
H55 H 1.084059 0.220775 0.639827 0.053 Uiso 1 1 calc R U . . .
C56 C 1.0525(3) 0.3318(2) 0.65593(18) 0.0372(8) Uani 1 1 d . . . . .
H56 H 1.124767 0.337441 0.697343 0.045 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
P1 C51 1.831(3) . ?
P1 C41 1.837(3) . ?
P1 C4 1.841(3) . ?
B1 C1 1.563(5) . ?
B1 C11 1.572(5) . ?
B1 C21 1.576(5) . ?
B2 C2 1.555(5) . ?
B2 C12 1.561(5) . ?
B2 C31 1.572(5) . ?
F1 C5 1.358(3) . ?
F2 C14 1.351(4) . ?
F3 C15 1.358(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.429(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C11 C16 1.402(4) . ?
C11 C12 1.421(4) . ?
C12 C13 1.399(4) . ?
C13 C14 1.367(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C15 C16 1.374(5) . ?
C16 H16 0.9500 . ?
C21 C26 1.407(5) . ?
C21 C22 1.407(5) . ?
C22 C23 1.400(5) . ?
C22 C27 1.507(5) . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(6) . ?
C24 C28 1.516(5) . ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 C29 1.508(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.401(4) . ?
C31 C36 1.406(4) . ?
C32 C33 1.395(4) . ?
C32 C37 1.517(4) . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 C38 1.512(5) . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.524(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C46 1.388(5) . ?
C41 C42 1.391(5) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.395(4) . ?
C51 C56 1.400(4) . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

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
C51 P1 C41 102.14(14) . . ?
C51 P1 C4 101.76(14) . . ?
C41 P1 C4 100.17(14) . . ?
C1 B1 C11 118.1(3) . . ?
C1 B1 C21 120.9(3) . . ?
C11 B1 C21 121.0(3) . . ?
C2 B2 C12 118.2(3) . . ?
C2 B2 C31 120.5(3) . . ?
C12 B2 C31 121.3(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 B1 121.8(3) . . ?
C2 C1 B1 119.5(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 B2 120.3(3) . . ?
C1 C2 B2 120.9(3) . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C3 115.5(3) . . ?
C5 C4 P1 119.0(2) . . ?
C3 C4 P1 125.4(2) . . ?
F1 C5 C6 118.4(3) . . ?
F1 C5 C4 117.3(3) . . ?
C6 C5 C4 124.3(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 B1 121.1(3) . . ?
C12 C11 B1 120.0(3) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 B2 120.3(3) . . ?
C11 C12 B2 120.5(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
F2 C14 C13 121.0(3) . . ?
F2 C14 C15 118.6(3) . . ?
C13 C14 C15 120.4(3) . . ?
F3 C15 C16 120.4(3) . . ?
F3 C15 C14 118.6(3) . . ?
C16 C15 C14 121.0(3) . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 B1 118.5(3) . . ?
C22 C21 B1 123.2(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 C27 120.2(3) . . ?
C21 C22 C27 120.3(3) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C28 121.2(4) . . ?
C23 C24 C28 121.0(4) . . ?
C24 C25 C26 122.4(4) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 C29 120.4(3) . . ?
C21 C26 C29 119.7(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C22 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C22 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 B2 120.4(3) . . ?
C36 C31 B2 120.7(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 C37 119.2(3) . . ?
C31 C32 C37 121.1(3) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 117.8(3) . . ?
C33 C34 C38 120.8(3) . . ?
C35 C34 C38 121.3(3) . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 C39 119.5(3) . . ?
C31 C36 C39 120.5(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 P1 125.0(3) . . ?
C42 C41 P1 116.4(3) . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.6(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 C56 118.0(3) . . ?
C52 C51 P1 125.0(2) . . ?
C56 C51 P1 117.0(2) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.1(3) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 120.9(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 -164.5(3) . . . . ?
C21 B1 C1 C6 16.4(5) . . . . ?
C11 B1 C1 C2 16.6(4) . . . . ?
C21 B1 C1 C2 -162.4(3) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
B1 C1 C2 C3 177.1(3) . . . . ?
C6 C1 C2 B2 175.2(3) . . . . ?
B1 C1 C2 B2 -5.9(4) . . . . ?
C12 B2 C2 C3 168.4(3) . . . . ?
C31 B2 C2 C3 -9.8(5) . . . . ?
C12 B2 C2 C1 -8.6(4) . . . . ?
C31 B2 C2 C1 173.3(3) . . . . ?
C1 C2 C3 C4 3.7(5) . . . . ?
B2 C2 C3 C4 -173.3(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 C4 P1 173.7(2) . . . . ?
C51 P1 C4 C5 -79.8(3) . . . . ?
C41 P1 C4 C5 175.4(3) . . . . ?
C51 P1 C4 C3 105.1(3) . . . . ?
C41 P1 C4 C3 0.3(3) . . . . ?
C3 C4 C5 F1 177.9(3) . . . . ?
P1 C4 C5 F1 2.3(4) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
P1 C4 C5 C6 -178.2(3) . . . . ?
F1 C5 C6 C1 -176.1(3) . . . . ?
C4 C5 C6 C1 4.4(5) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
B1 C1 C6 C5 179.1(3) . . . . ?
C1 B1 C11 C16 166.1(3) . . . . ?
C21 B1 C11 C16 -14.9(5) . . . . ?
C1 B1 C11 C12 -12.7(4) . . . . ?
C21 B1 C11 C12 166.4(3) . . . . ?
C16 C11 C12 C13 -1.8(4) . . . . ?
B1 C11 C12 C13 177.0(3) . . . . ?
C16 C11 C12 B2 179.4(3) . . . . ?
B1 C11 C12 B2 -1.8(4) . . . . ?
C2 B2 C12 C13 -166.2(3) . . . . ?
C31 B2 C12 C13 12.0(5) . . . . ?
C2 B2 C12 C11 12.6(4) . . . . ?
C31 B2 C12 C11 -169.3(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
B2 C12 C13 C14 177.5(3) . . . . ?
C12 C13 C14 F2 -177.9(3) . . . . ?
C12 C13 C14 C15 2.3(5) . . . . ?
F2 C14 C15 F3 -0.1(5) . . . . ?
C13 C14 C15 F3 179.6(3) . . . . ?
F2 C14 C15 C16 -179.9(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
F3 C15 C16 C11 177.2(3) . . . . ?
C14 C15 C16 C11 -3.0(5) . . . . ?
C12 C11 C16 C15 3.9(5) . . . . ?
B1 C11 C16 C15 -174.8(3) . . . . ?
C1 B1 C21 C26 82.3(4) . . . . ?
C11 B1 C21 C26 -96.7(4) . . . . ?
C1 B1 C21 C22 -97.5(4) . . . . ?
C11 B1 C21 C22 83.5(4) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
B1 C21 C22 C23 -179.2(3) . . . . ?
C26 C21 C22 C27 -177.4(3) . . . . ?
B1 C21 C22 C27 2.5(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C27 C22 C23 C24 178.0(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C22 C23 C24 C28 178.6(3) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C28 C24 C25 C26 -177.6(3) . . . . ?
C24 C25 C26 C21 -1.7(5) . . . . ?
C24 C25 C26 C29 176.6(3) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
B1 C21 C26 C25 -179.8(3) . . . . ?
C22 C21 C26 C29 -178.2(3) . . . . ?
B1 C21 C26 C29 1.9(5) . . . . ?
C2 B2 C31 C32 75.5(4) . . . . ?
C12 B2 C31 C32 -102.5(4) . . . . ?
C2 B2 C31 C36 -101.5(4) . . . . ?
C12 B2 C31 C36 80.4(4) . . . . ?
C36 C31 C32 C33 2.2(5) . . . . ?
B2 C31 C32 C33 -174.9(3) . . . . ?
C36 C31 C32 C37 -177.3(3) . . . . ?
B2 C31 C32 C37 5.6(5) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C37 C32 C33 C34 178.8(3) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C32 C33 C34 C38 177.7(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C38 C34 C35 C36 -177.6(3) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C34 C35 C36 C39 -179.2(3) . . . . ?
C32 C31 C36 C35 -2.1(5) . . . . ?
B2 C31 C36 C35 175.0(3) . . . . ?
C32 C31 C36 C39 177.5(3) . . . . ?
B2 C31 C36 C39 -5.4(5) . . . . ?
C51 P1 C41 C46 -17.7(3) . . . . ?
C4 P1 C41 C46 86.8(3) . . . . ?
C51 P1 C41 C42 163.4(3) . . . . ?
C4 P1 C41 C42 -92.1(3) . . . . ?
C46 C41 C42 C43 -2.1(5) . . . . ?
P1 C41 C42 C43 176.8(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 -1.9(6) . . . . ?
C42 C41 C46 C45 1.5(5) . . . . ?
P1 C41 C46 C45 -177.4(3) . . . . ?
C44 C45 C46 C41 0.6(5) . . . . ?
C41 P1 C51 C52 102.0(3) . . . . ?
C4 P1 C51 C52 -1.2(3) . . . . ?
C41 P1 C51 C56 -78.2(3) . . . . ?
C4 P1 C51 C56 178.6(2) . . . . ?
C56 C51 C52 C53 -0.1(5) . . . . ?
P1 C51 C52 C53 179.8(3) . . . . ?
C51 C52 C53 C54 1.5(5) . . . . ?
C52 C53 C54 C55 -1.0(5) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C54 C55 C56 C51 2.5(5) . . . . ?
C52 C51 C56 C55 -1.9(5) . . . . ?
P1 C51 C56 C55 178.3(3) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_wa2867
_database_code_depnum_ccdc_archive 'CCDC 2176265'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-08-30 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         'C78 H66 B2 P4'
_chemical_formula_sum            'C78 H66 B2 P4'
_chemical_formula_weight         1148.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.3549(8)
_cell_length_b                   15.3536(6)
_cell_length_c                   15.4112(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.512(4)
_cell_angle_gamma                90
_cell_volume                     3160.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21036
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.85

_exptl_crystal_description       plate
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23140
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5796
_reflns_number_gt                4736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_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)+(0.0745P)²+1.6522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5796
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.93098(18) 0.57733(17) 0.47270(17) 0.0221(5) Uani 1 1 d . . . . .
P1 P 0.75079(4) 0.20284(4) 0.40423(4) 0.02538(16) Uani 1 1 d . . . . .
P2 P 0.61266(4) 0.36137(4) 0.31404(4) 0.02797(17) Uani 1 1 d . . . . .
C1 C 0.88755(16) 0.48311(14) 0.45218(15) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.95198(16) 0.41068(14) 0.48379(15) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.91036(16) 0.32703(14) 0.47204(16) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.952944 0.278635 0.497212 0.028 Uiso 1 1 calc R U . . .
C4 C 0.80807(16) 0.31253(14) 0.42440(16) 0.0227(5) Uani 1 1 d . . . . .
C5 C 0.74465(16) 0.38421(15) 0.38870(16) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.78481(16) 0.46814(15) 0.40553(16) 0.0238(5) Uani 1 1 d . . . . .
H6 H 0.741155 0.516627 0.384718 0.029 Uiso 1 1 calc R U . . .
C11 C 0.86320(15) 0.66064(14) 0.45758(15) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.85467(16) 0.70284(15) 0.53555(17) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.8024(2) 0.78033(17) 0.52451(19) 0.0356(6) Uani 1 1 d . . . . .
H13 H 0.797897 0.808193 0.577863 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7566(2) 0.81833(18) 0.4378(2) 0.0414(6) Uani 1 1 d . . . . .
C15 C 0.7643(2) 0.77669(18) 0.36111(19) 0.0388(6) Uani 1 1 d . . . . .
H15 H 0.733319 0.802175 0.301180 0.047 Uiso 1 1 calc R U . . .
C16 C 0.81628(17) 0.69821(15) 0.36911(17) 0.0279(5) Uani 1 1 d . . . . .
C17 C 0.9019(2) 0.66297(18) 0.63174(17) 0.0364(6) Uani 1 1 d . . . . .
H17A H 0.974248 0.673381 0.655599 0.055 Uiso 1 1 calc R U . . .
H17B H 0.889012 0.600134 0.628007 0.055 Uiso 1 1 calc R U . . .
H17C H 0.872833 0.689614 0.673858 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6996(4) 0.9028(3) 0.4280(3) 0.0807(13) Uani 1 1 d . . . . .
H18A H 0.639401 0.892821 0.442428 0.121 Uiso 1 1 calc R U . . .
H18B H 0.680246 0.924347 0.363945 0.121 Uiso 1 1 calc R U . . .
H18C H 0.742211 0.946003 0.471333 0.121 Uiso 1 1 calc R U . . .
C19 C 0.8232(2) 0.65584(19) 0.28334(18) 0.0419(6) Uani 1 1 d . . . . .
H19A H 0.787214 0.600222 0.271903 0.063 Uiso 1 1 calc R U . . .
H19B H 0.893680 0.645517 0.292942 0.063 Uiso 1 1 calc R U . . .
H19C H 0.793248 0.694248 0.229455 0.063 Uiso 1 1 calc R U . . .
C21 C 0.79036(17) 0.16179(16) 0.31157(16) 0.0279(5) Uani 1 1 d . . . . .
C22 C 0.7551(2) 0.08092(19) 0.2750(2) 0.0475(7) Uani 1 1 d . . . . .
H22 H 0.713265 0.049293 0.299376 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7790(3) 0.0451(2) 0.2040(2) 0.0560(8) Uani 1 1 d . . . . .
H23 H 0.754539 -0.011019 0.180768 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8383(2) 0.09017(19) 0.16657(19) 0.0421(7) Uani 1 1 d . . . . .
H24 H 0.855886 0.064932 0.118412 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8714(2) 0.1715(2) 0.1993(2) 0.0481(7) Uani 1 1 d . . . . .
H25 H 0.911041 0.203540 0.172824 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8476(2) 0.20734(19) 0.2709(2) 0.0426(7) Uani 1 1 d . . . . .
H26 H 0.870793 0.264153 0.292688 0.051 Uiso 1 1 calc R U . . .
C31 C 0.83190(18) 0.14132(15) 0.50644(17) 0.0282(5) Uani 1 1 d . . . . .
C32 C 0.7921(2) 0.12402(18) 0.5747(2) 0.0426(7) Uani 1 1 d . . . . .
H32 H 0.727643 0.145786 0.567287 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8453(3) 0.0754(2) 0.6535(2) 0.0554(8) Uani 1 1 d . . . . .
H33 H 0.817241 0.063933 0.699418 0.066 Uiso 1 1 calc R U . . .
C34 C 0.9387(3) 0.0439(2) 0.6647(2) 0.0533(8) Uani 1 1 d . . . . .
H34 H 0.974901 0.010144 0.718107 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9800(2) 0.0611(2) 0.5983(2) 0.0495(8) Uani 1 1 d . . . . .
H35 H 1.045125 0.040279 0.607072 0.059 Uiso 1 1 calc R U . . .
C36 C 0.9266(2) 0.10902(17) 0.5185(2) 0.0375(6) Uani 1 1 d . . . . .
H36 H 0.954724 0.119569 0.472491 0.045 Uiso 1 1 calc R U . . .
C41 C 0.55021(17) 0.35713(15) 0.39882(18) 0.0312(5) Uani 1 1 d . . . . .
C42 C 0.6003(2) 0.3371(2) 0.4927(2) 0.0424(7) Uani 1 1 d . . . . .
H42 H 0.671453 0.335901 0.517490 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5480(2) 0.3188(2) 0.5504(2) 0.0542(8) Uani 1 1 d . . . . .
H43 H 0.583360 0.303884 0.613863 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4445(2) 0.3224(2) 0.5159(2) 0.0519(8) Uani 1 1 d . . . . .
H44 H 0.408484 0.310212 0.555293 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3949(2) 0.3436(2) 0.4244(3) 0.0589(9) Uani 1 1 d . . . . .
H45 H 0.323839 0.347016 0.400586 0.071 Uiso 1 1 calc R U . . .
C46 C 0.4462(2) 0.3601(2) 0.3657(2) 0.0525(8) Uani 1 1 d . . . . .
H46 H 0.409926 0.373762 0.302090 0.063 Uiso 1 1 calc R U . . .
C51 C 0.57369(16) 0.46546(16) 0.25347(16) 0.0277(5) Uani 1 1 d . . . . .
C52 C 0.5834(2) 0.47174(19) 0.16717(19) 0.0401(6) Uani 1 1 d . . . . .
H52 H 0.606624 0.423092 0.142770 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5592(2) 0.5489(2) 0.1163(2) 0.0508(8) Uani 1 1 d . . . . .
H53 H 0.567870 0.553221 0.058192 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5230(2) 0.6187(2) 0.1498(2) 0.0473(7) Uani 1 1 d . . . . .
H54 H 0.505568 0.670996 0.114614 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5120(2) 0.61260(19) 0.2341(2) 0.0453(7) Uani 1 1 d . . . . .
H55 H 0.486531 0.660891 0.257002 0.054 Uiso 1 1 calc R U . . .
C56 C 0.53757(19) 0.53695(17) 0.28650(19) 0.0360(6) Uani 1 1 d . . . . .
H56 H 0.530344 0.533983 0.345290 0.043 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
B1 C1 1.561(3) . ?
B1 C11 1.572(3) . ?
B1 C2 1.575(3) 3_766 ?
P1 C21 1.831(2) . ?
P1 C31 1.840(2) . ?
P1 C4 1.850(2) . ?
P2 C51 1.832(2) . ?
P2 C41 1.837(3) . ?
P2 C5 1.854(2) . ?
C1 C6 1.403(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C5 C6 1.397(3) . ?
C6 H6 0.9500 . ?
C11 C16 1.404(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.515(3) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 C18 1.511(4) . ?
C15 C16 1.399(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.509(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.381(4) . ?
C21 C26 1.391(4) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.394(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.391(4) . ?
C41 C42 1.393(4) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.388(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C11 122.99(19) . . ?
C1 B1 C2 118.6(2) . 3_766 ?
C11 B1 C2 118.28(19) . 3_766 ?
C21 P1 C31 102.19(11) . . ?
C21 P1 C4 101.45(10) . . ?
C31 P1 C4 102.76(10) . . ?
C51 P2 C41 104.83(11) . . ?
C51 P2 C5 101.70(10) . . ?
C41 P2 C5 102.68(11) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 B1 121.5(2) . . ?
C2 C1 B1 119.79(19) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 B1 120.0(2) . 3_766 ?
C1 C2 B1 121.05(19) . 3_766 ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 P1 123.36(17) . . ?
C5 C4 P1 117.58(16) . . ?
C6 C5 C4 119.1(2) . . ?
C6 C5 P2 123.23(17) . . ?
C4 C5 P2 117.56(16) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 B1 121.9(2) . . ?
C12 C11 B1 119.37(19) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 C17 119.7(2) . . ?
C11 C12 C17 120.1(2) . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C18 121.4(3) . . ?
C13 C14 C18 120.4(3) . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 119.3(2) . . ?
C15 C16 C19 119.9(2) . . ?
C11 C16 C19 120.7(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 117.2(2) . . ?
C22 C21 P1 117.1(2) . . ?
C26 C21 P1 125.6(2) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P1 125.2(2) . . ?
C32 C31 P1 115.96(19) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C46 C41 C42 117.7(3) . . ?
C46 C41 P2 118.5(2) . . ?
C42 C41 P2 123.04(19) . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C56 C51 C52 118.5(2) . . ?
C56 C51 P2 126.04(19) . . ?
C52 C51 P2 115.40(19) . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 9.9(3) . . . . ?
C2 B1 C1 C6 -173.9(2) 3_766 . . . ?
C11 B1 C1 C2 -167.9(2) . . . . ?
C2 B1 C1 C2 8.3(3) 3_766 . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
B1 C1 C2 C3 174.3(2) . . . . ?
C6 C1 C2 B1 173.6(2) . . . 3_766 ?
B1 C1 C2 B1 -8.5(3) . . . 3_766 ?
C1 C2 C3 C4 4.5(3) . . . . ?
B1 C2 C3 C4 -172.7(2) 3_766 . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 P1 178.06(17) . . . . ?
C21 P1 C4 C3 -75.0(2) . . . . ?
C31 P1 C4 C3 30.4(2) . . . . ?
C21 P1 C4 C5 104.25(19) . . . . ?
C31 P1 C4 C5 -150.28(18) . . . . ?
C3 C4 C5 C6 -2.9(3) . . . . ?
P1 C4 C5 C6 177.74(17) . . . . ?
C3 C4 C5 P2 172.83(17) . . . . ?
P1 C4 C5 P2 -6.5(2) . . . . ?
C51 P2 C5 C6 14.4(2) . . . . ?
C41 P2 C5 C6 -94.0(2) . . . . ?
C51 P2 C5 C4 -161.19(18) . . . . ?
C41 P2 C5 C4 90.48(19) . . . . ?
C4 C5 C6 C1 3.9(3) . . . . ?
P2 C5 C6 C1 -171.62(17) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
B1 C1 C6 C5 -178.4(2) . . . . ?
C1 B1 C11 C16 -80.5(3) . . . . ?
C2 B1 C11 C16 103.3(2) 3_766 . . . ?
C1 B1 C11 C12 104.1(3) . . . . ?
C2 B1 C11 C12 -72.1(3) 3_766 . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
B1 C11 C12 C13 174.5(2) . . . . ?
C16 C11 C12 C17 178.3(2) . . . . ?
B1 C11 C12 C17 -6.2(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C17 C12 C13 C14 -178.8(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C12 C13 C14 C18 179.7(3) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C18 C14 C15 C16 -179.6(3) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C14 C15 C16 C19 -179.5(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
B1 C11 C16 C15 -174.3(2) . . . . ?
C12 C11 C16 C19 179.9(2) . . . . ?
B1 C11 C16 C19 4.5(3) . . . . ?
C31 P1 C21 C22 77.7(2) . . . . ?
C4 P1 C21 C22 -176.4(2) . . . . ?
C31 P1 C21 C26 -106.7(2) . . . . ?
C4 P1 C21 C26 -0.8(3) . . . . ?
C26 C21 C22 C23 2.8(5) . . . . ?
P1 C21 C22 C23 178.8(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?
P1 C21 C26 C25 -178.2(2) . . . . ?
C21 P1 C31 C36 27.8(2) . . . . ?
C4 P1 C31 C36 -77.1(2) . . . . ?
C21 P1 C31 C32 -149.9(2) . . . . ?
C4 P1 C31 C32 105.2(2) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
P1 C31 C32 C33 177.7(2) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
P1 C31 C36 C35 -178.3(2) . . . . ?
C34 C35 C36 C31 1.4(4) . . . . ?
C51 P2 C41 C46 60.1(2) . . . . ?
C5 P2 C41 C46 166.0(2) . . . . ?
C51 P2 C41 C42 -130.6(2) . . . . ?
C5 P2 C41 C42 -24.6(2) . . . . ?
C46 C41 C42 C43 1.5(4) . . . . ?
P2 C41 C42 C43 -168.0(2) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C46 1.0(5) . . . . ?
C44 C45 C46 C41 -1.1(6) . . . . ?
C42 C41 C46 C45 -0.1(5) . . . . ?
P2 C41 C46 C45 169.8(3) . . . . ?
C41 P2 C51 C56 21.2(2) . . . . ?
C5 P2 C51 C56 -85.5(2) . . . . ?
C41 P2 C51 C52 -159.74(19) . . . . ?
C5 P2 C51 C52 93.6(2) . . . . ?
C56 C51 C52 C53 1.3(4) . . . . ?
P2 C51 C52 C53 -177.8(2) . . . . ?
C51 C52 C53 C54 -1.8(4) . . . . ?
C52 C53 C54 C55 0.9(5) . . . . ?
C53 C54 C55 C56 0.4(5) . . . . ?
C54 C55 C56 C51 -0.8(4) . . . . ?
C52 C51 C56 C55 0.0(4) . . . . ?
P2 C51 C56 C55 179.0(2) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_wa2958
_database_code_depnum_ccdc_archive 'CCDC 2176268'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-08-30 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         'C68 H56 B2 F12 O12 P4 S4, 2(C F3 O3 S)'
_chemical_formula_sum            'C70 H56 B2 F18 O18 P4 S6'
_chemical_formula_weight         1865.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1731(6)
_cell_length_b                   11.8017(7)
_cell_length_c                   17.1337(9)
_cell_angle_alpha                70.995(4)
_cell_angle_beta                 80.089(4)
_cell_angle_gamma                88.822(5)
_cell_volume                     1914.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    34664
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.376
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17711
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7161
_reflns_number_gt                6116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_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)+(0.0284P)²+2.9667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         7161
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4566(4) 0.6285(3) 0.4587(2) 0.0250(8) Uani 1 1 d . . . . .
P1 P 0.68375(9) 0.47643(7) 0.79054(5) 0.02474(19) Uani 1 1 d . . . . .
P2 P 0.55674(9) 0.77823(7) 0.69851(5) 0.02487(19) Uani 1 1 d . . . . .
S1 S 0.27243(9) 0.80794(7) 0.42311(6) 0.0293(2) Uani 1 1 d . . . . .
S2 S 0.69670(9) 0.75964(8) 0.40010(6) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.3166(2) 0.6815(2) 0.45738(15) 0.0282(5) Uani 1 1 d . . . . .
O11 O 0.2660(3) 0.8694(3) 0.4826(2) 0.0488(7) Uani 1 1 d . . . . .
O12 O 0.3328(3) 0.8682(2) 0.33845(17) 0.0450(7) Uani 1 1 d . . . . .
O2 O 0.5484(2) 0.7406(2) 0.40561(14) 0.0276(5) Uani 1 1 d . . . . .
O21 O 0.7210(3) 0.8629(3) 0.4211(2) 0.0529(8) Uani 1 1 d . . . . .
O22 O 0.7613(3) 0.6521(3) 0.43504(18) 0.0481(7) Uani 1 1 d . . . . .
F1 F 0.0422(3) 0.8720(3) 0.3858(3) 0.0936(12) Uani 1 1 d . . . . .
F2 F 0.0975(3) 0.7042(3) 0.37191(18) 0.0648(8) Uani 1 1 d . . . . .
F3 F 0.0314(3) 0.7178(3) 0.49221(18) 0.0697(8) Uani 1 1 d . . . . .
F4 F 0.7130(3) 0.7157(3) 0.25979(16) 0.0686(8) Uani 1 1 d . . . . .
F5 F 0.6891(3) 0.9001(3) 0.24871(17) 0.0713(8) Uani 1 1 d . . . . .
F6 F 0.8767(3) 0.8199(3) 0.26605(18) 0.0791(10) Uani 1 1 d . . . . .
C1 C 0.4895(3) 0.5842(3) 0.5520(2) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.5349(3) 0.4699(3) 0.5877(2) 0.0236(7) Uani 1 1 d . . . . .
C3 C 0.5812(3) 0.4444(3) 0.66408(19) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.607034 0.365071 0.689987 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5913(3) 0.5282(3) 0.70381(19) 0.0229(7) Uani 1 1 d . . . . .
C5 C 0.5439(3) 0.6460(3) 0.6675(2) 0.0248(7) Uani 1 1 d . . . . .
C6 C 0.4905(3) 0.6676(3) 0.5944(2) 0.0257(7) Uani 1 1 d . . . . .
H6 H 0.452622 0.743129 0.572117 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1004(4) 0.7728(3) 0.4179(2) 0.0372(9) Uani 1 1 d . . . . .
C8 C 0.7470(4) 0.8022(4) 0.2861(3) 0.0444(10) Uani 1 1 d . . . . .
C9 C 0.6144(4) 0.5150(3) 0.8816(2) 0.0316(8) Uani 1 1 d . . . . .
H9A H 0.520439 0.487503 0.899417 0.060 Uiso 1 1 calc R U . . .
H9B H 0.663973 0.476306 0.926965 0.060 Uiso 1 1 calc R U . . .
H9C H 0.620969 0.602181 0.868281 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5068(4) 0.9067(3) 0.6200(2) 0.0333(8) Uani 1 1 d . . . . .
H10A H 0.413601 0.894585 0.615742 0.063 Uiso 1 1 calc R U . . .
H10B H 0.515619 0.978517 0.635730 0.063 Uiso 1 1 calc R U . . .
H10C H 0.563957 0.916779 0.565762 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8553(4) 0.5239(3) 0.7546(2) 0.0300(7) Uani 1 1 d . . . . .
C12 C 0.9166(4) 0.5261(3) 0.6750(3) 0.0399(9) Uani 1 1 d . . . . .
H12 H 0.864469 0.522918 0.634728 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0548(5) 0.5328(4) 0.6552(3) 0.0537(12) Uani 1 1 d . . . . .
H13 H 1.097859 0.533185 0.601363 0.064 Uiso 1 1 calc R U . . .
C14 C 1.1293(5) 0.5390(4) 0.7132(4) 0.0607(14) Uani 1 1 d . . . . .
H14 H 1.224015 0.542884 0.699396 0.073 Uiso 1 1 calc R U . . .
C15 C 1.0692(5) 0.5397(4) 0.7904(4) 0.0621(14) Uani 1 1 d . . . . .
H15 H 1.122383 0.545252 0.829553 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9311(4) 0.5324(4) 0.8125(3) 0.0445(10) Uani 1 1 d . . . . .
H16 H 0.889356 0.533209 0.866398 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6811(4) 0.3145(3) 0.8257(2) 0.0271(7) Uani 1 1 d . . . . .
C22 C 0.5606(4) 0.2514(3) 0.8642(2) 0.0367(8) Uani 1 1 d . . . . .
H22 H 0.480211 0.293023 0.868688 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5586(4) 0.1273(3) 0.8960(3) 0.0430(9) Uani 1 1 d . . . . .
H23 H 0.476519 0.083947 0.922640 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6744(4) 0.0665(3) 0.8892(2) 0.0390(9) Uani 1 1 d . . . . .
H24 H 0.671685 -0.018658 0.911090 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7936(4) 0.1276(3) 0.8512(2) 0.0397(9) Uani 1 1 d . . . . .
H25 H 0.873209 0.085078 0.846328 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7977(4) 0.2526(3) 0.8198(2) 0.0329(8) Uani 1 1 d . . . . .
H26 H 0.880502 0.295420 0.794223 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4467(4) 0.7683(3) 0.7948(2) 0.0282(7) Uani 1 1 d . . . . .
C32 C 0.4485(4) 0.8632(3) 0.8265(3) 0.0401(9) Uani 1 1 d . . . . .
H32 H 0.510751 0.928939 0.799578 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3582(4) 0.8604(4) 0.8979(3) 0.0455(10) Uani 1 1 d . . . . .
H33 H 0.359428 0.924208 0.920179 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2673(4) 0.7662(4) 0.9364(3) 0.0445(10) Uani 1 1 d . . . . .
H34 H 0.206529 0.764816 0.985478 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2637(4) 0.6737(4) 0.9043(3) 0.0430(9) Uani 1 1 d . . . . .
H35 H 0.199884 0.609177 0.930999 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3531(4) 0.6742(3) 0.8328(2) 0.0351(8) Uani 1 1 d . . . . .
H36 H 0.350054 0.610721 0.810374 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7274(4) 0.8075(3) 0.7023(2) 0.0286(7) Uani 1 1 d . . . . .
C42 C 0.8202(4) 0.8282(3) 0.6280(2) 0.0367(8) Uani 1 1 d . . . . .
H42 H 0.792511 0.824140 0.578755 0.044 Uiso 1 1 calc R U . . .
C43 C 0.9526(4) 0.8547(4) 0.6269(3) 0.0463(10) Uani 1 1 d . . . . .
H43 H 1.015842 0.869760 0.576601 0.056 Uiso 1 1 calc R U . . .
C44 C 0.9930(4) 0.8593(4) 0.6987(3) 0.0470(10) Uani 1 1 d . . . . .
H44 H 1.084070 0.876921 0.697748 0.056 Uiso 1 1 calc R U . . .
C45 C 0.9018(4) 0.8384(4) 0.7718(3) 0.0449(10) Uani 1 1 d . . . . .
H45 H 0.930226 0.841532 0.821018 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7687(4) 0.8129(3) 0.7737(2) 0.0354(8) Uani 1 1 d . . . . .
H46 H 0.705969 0.799219 0.824090 0.042 Uiso 1 1 calc R U . . .
S3 S 0.77094(10) 0.68001(9) 0.02068(6) 0.0380(2) Uani 1 1 d . . . . .
O1S O 0.7092(3) 0.6070(2) 0.10400(17) 0.0424(6) Uani 1 1 d . . . . .
O2S O 0.8706(3) 0.6219(3) -0.0208(2) 0.0589(9) Uani 1 1 d . . . . .
O3S O 0.6786(3) 0.7492(3) -0.02967(17) 0.0494(7) Uani 1 1 d . . . . .
C1S C 0.8666(4) 0.7952(4) 0.0389(2) 0.0415(9) Uani 1 1 d . . . . .
F1S F 0.7866(3) 0.8619(2) 0.07538(17) 0.0589(7) Uani 1 1 d . . . . .
F2S F 0.9340(3) 0.8703(2) -0.03243(16) 0.0577(7) Uani 1 1 d . . . . .
F3S F 0.9545(3) 0.7483(3) 0.08838(17) 0.0642(8) 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
B1 O1 1.544(4) . ?
B1 O2 1.558(4) . ?
B1 C2 1.601(5) 2_666 ?
B1 C1 1.603(5) . ?
P1 C11 1.784(4) . ?
P1 C9 1.791(3) . ?
P1 C21 1.806(3) . ?
P1 C4 1.825(3) . ?
P2 C41 1.792(4) . ?
P2 C31 1.798(4) . ?
P2 C10 1.800(3) . ?
P2 C5 1.818(3) . ?
S1 O11 1.423(3) . ?
S1 O12 1.423(3) . ?
S1 O1 1.506(2) . ?
S1 C7 1.830(4) . ?
S2 O21 1.416(3) . ?
S2 O22 1.417(3) . ?
S2 O2 1.512(2) . ?
S2 C8 1.832(4) . ?
F1 C7 1.299(4) . ?
F2 C7 1.305(4) . ?
F3 C7 1.306(5) . ?
F4 C8 1.316(5) . ?
F5 C8 1.308(5) . ?
F6 C8 1.308(5) . ?
C1 C2 1.393(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.437(4) . ?
C5 C6 1.398(4) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.387(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.387(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.387(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.382(5) . ?
C41 C42 1.401(5) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
S3 O2S 1.429(3) . ?
S3 O3S 1.443(3) . ?
S3 O1S 1.445(3) . ?
S3 C1S 1.825(4) . ?
C1S F3S 1.326(5) . ?
C1S F2S 1.335(5) . ?
C1S F1S 1.338(5) . ?

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 B1 O2 101.6(2) . . ?
O1 B1 C2 107.8(3) . 2_666 ?
O2 B1 C2 111.0(3) . 2_666 ?
O1 B1 C1 110.9(3) . . ?
O2 B1 C1 108.3(3) . . ?
C2 B1 C1 116.3(3) 2_666 . ?
C11 P1 C9 111.90(17) . . ?
C11 P1 C21 105.88(16) . . ?
C9 P1 C21 105.13(16) . . ?
C11 P1 C4 109.97(16) . . ?
C9 P1 C4 114.91(16) . . ?
C21 P1 C4 108.50(15) . . ?
C41 P2 C31 112.35(16) . . ?
C41 P2 C10 106.60(17) . . ?
C31 P2 C10 105.82(17) . . ?
C41 P2 C5 109.87(15) . . ?
C31 P2 C5 112.73(15) . . ?
C10 P2 C5 109.17(16) . . ?
O11 S1 O12 118.86(19) . . ?
O11 S1 O1 111.58(16) . . ?
O12 S1 O1 113.59(16) . . ?
O11 S1 C7 107.14(18) . . ?
O12 S1 C7 104.89(18) . . ?
O1 S1 C7 98.14(15) . . ?
O21 S2 O22 120.02(19) . . ?
O21 S2 O2 109.92(16) . . ?
O22 S2 O2 113.13(16) . . ?
O21 S2 C8 106.1(2) . . ?
O22 S2 C8 106.56(19) . . ?
O2 S2 C8 98.57(16) . . ?
S1 O1 B1 131.9(2) . . ?
S2 O2 B1 128.9(2) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 B1 121.9(3) . . ?
C6 C1 B1 119.0(3) . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 B1 121.6(3) . 2_666 ?
C3 C2 B1 120.0(3) . 2_666 ?
C4 C3 C2 123.8(3) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 P1 113.3(2) . . ?
C5 C4 P1 128.2(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 P2 113.8(2) . . ?
C4 C5 P2 128.7(2) . . ?
C5 C6 C1 123.7(3) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
F1 C7 F2 109.3(4) . . ?
F1 C7 F3 107.7(4) . . ?
F2 C7 F3 108.0(3) . . ?
F1 C7 S1 109.1(3) . . ?
F2 C7 S1 110.9(3) . . ?
F3 C7 S1 111.8(3) . . ?
F6 C8 F5 109.4(4) . . ?
F6 C8 F4 108.4(4) . . ?
F5 C8 F4 108.8(4) . . ?
F6 C8 S2 109.6(3) . . ?
F5 C8 S2 110.5(3) . . ?
F4 C8 S2 110.1(3) . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.5(4) . . ?
C16 C11 P1 118.5(3) . . ?
C12 C11 P1 119.5(3) . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P1 121.2(3) . . ?
C22 C21 P1 119.0(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.0(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C36 C31 C32 120.3(3) . . ?
C36 C31 P2 120.9(3) . . ?
C32 C31 P2 118.6(3) . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.3(3) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C46 C41 C42 119.8(3) . . ?
C46 C41 P2 122.9(3) . . ?
C42 C41 P2 117.3(3) . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 119.9(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O2S S3 O3S 115.9(2) . . ?
O2S S3 O1S 114.69(18) . . ?
O3S S3 O1S 114.23(18) . . ?
O2S S3 C1S 103.3(2) . . ?
O3S S3 C1S 102.66(18) . . ?
O1S S3 C1S 103.60(18) . . ?
F3S C1S F2S 107.4(3) . . ?
F3S C1S F1S 107.3(3) . . ?
F2S C1S F1S 106.8(3) . . ?
F3S C1S S3 111.9(3) . . ?
F2S C1S S3 111.9(3) . . ?
F1S C1S S3 111.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 O1 B1 -86.7(3) . . . . ?
O12 S1 O1 B1 50.9(3) . . . . ?
C7 S1 O1 B1 161.2(3) . . . . ?
O2 B1 O1 S1 -5.6(4) . . . . ?
C2 B1 O1 S1 -122.2(3) 2_666 . . . ?
C1 B1 O1 S1 109.4(3) . . . . ?
O21 S2 O2 B1 -123.4(3) . . . . ?
O22 S2 O2 B1 13.8(3) . . . . ?
C8 S2 O2 B1 126.0(3) . . . . ?
O1 B1 O2 S2 162.9(2) . . . . ?
C2 B1 O2 S2 -82.7(3) 2_666 . . . ?
C1 B1 O2 S2 46.0(4) . . . . ?
O1 B1 C1 C2 129.3(3) . . . . ?
O2 B1 C1 C2 -120.0(3) . . . . ?
C2 B1 C1 C2 5.7(5) 2_666 . . . ?
O1 B1 C1 C6 -59.6(4) . . . . ?
O2 B1 C1 C6 51.1(4) . . . . ?
C2 B1 C1 C6 176.8(3) 2_666 . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
B1 C1 C2 C3 170.2(3) . . . . ?
C6 C1 C2 B1 -177.1(3) . . . 2_666 ?
B1 C1 C2 B1 -6.1(5) . . . 2_666 ?
C1 C2 C3 C4 -3.7(5) . . . . ?
B1 C2 C3 C4 172.6(3) 2_666 . . . ?
C2 C3 C4 C5 4.0(5) . . . . ?
C2 C3 C4 P1 -168.9(3) . . . . ?
C11 P1 C4 C3 93.6(3) . . . . ?
C9 P1 C4 C3 -139.0(3) . . . . ?
C21 P1 C4 C3 -21.7(3) . . . . ?
C11 P1 C4 C5 -78.5(3) . . . . ?
C9 P1 C4 C5 48.8(4) . . . . ?
C21 P1 C4 C5 166.2(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
P1 C4 C5 C6 171.9(3) . . . . ?
C3 C4 C5 P2 -173.8(3) . . . . ?
P1 C4 C5 P2 -2.1(5) . . . . ?
C41 P2 C5 C6 -120.8(3) . . . . ?
C31 P2 C5 C6 113.1(3) . . . . ?
C10 P2 C5 C6 -4.2(3) . . . . ?
C41 P2 C5 C4 53.3(3) . . . . ?
C31 P2 C5 C4 -72.8(3) . . . . ?
C10 P2 C5 C4 169.9(3) . . . . ?
C4 C5 C6 C1 -4.7(5) . . . . ?
P2 C5 C6 C1 170.2(3) . . . . ?
C2 C1 C6 C5 5.1(5) . . . . ?
B1 C1 C6 C5 -166.2(3) . . . . ?
O11 S1 C7 F1 66.9(4) . . . . ?
O12 S1 C7 F1 -60.2(4) . . . . ?
O1 S1 C7 F1 -177.4(3) . . . . ?
O11 S1 C7 F2 -172.7(3) . . . . ?
O12 S1 C7 F2 60.1(3) . . . . ?
O1 S1 C7 F2 -57.0(3) . . . . ?
O11 S1 C7 F3 -52.1(3) . . . . ?
O12 S1 C7 F3 -179.3(3) . . . . ?
O1 S1 C7 F3 63.6(3) . . . . ?
O21 S2 C8 F6 68.4(4) . . . . ?
O22 S2 C8 F6 -60.6(4) . . . . ?
O2 S2 C8 F6 -177.9(3) . . . . ?
O21 S2 C8 F5 -52.3(4) . . . . ?
O22 S2 C8 F5 178.8(3) . . . . ?
O2 S2 C8 F5 61.4(3) . . . . ?
O21 S2 C8 F4 -172.5(3) . . . . ?
O22 S2 C8 F4 58.5(3) . . . . ?
O2 S2 C8 F4 -58.8(3) . . . . ?
C9 P1 C11 C16 28.3(3) . . . . ?
C21 P1 C11 C16 -85.7(3) . . . . ?
C4 P1 C11 C16 157.3(3) . . . . ?
C9 P1 C11 C12 -165.6(3) . . . . ?
C21 P1 C11 C12 80.4(3) . . . . ?
C4 P1 C11 C12 -36.7(3) . . . . ?
C16 C11 C12 C13 2.1(6) . . . . ?
P1 C11 C12 C13 -163.7(3) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C12 C11 C16 C15 -1.8(6) . . . . ?
P1 C11 C16 C15 164.2(3) . . . . ?
C11 P1 C21 C26 -1.4(3) . . . . ?
C9 P1 C21 C26 -120.0(3) . . . . ?
C4 P1 C21 C26 116.6(3) . . . . ?
C11 P1 C21 C22 174.5(3) . . . . ?
C9 P1 C21 C22 55.9(3) . . . . ?
C4 P1 C21 C22 -67.5(3) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
P1 C21 C22 C23 -176.1(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
P1 C21 C26 C25 176.8(3) . . . . ?
C24 C25 C26 C21 -1.1(6) . . . . ?
C41 P2 C31 C36 -132.0(3) . . . . ?
C10 P2 C31 C36 112.0(3) . . . . ?
C5 P2 C31 C36 -7.2(4) . . . . ?
C41 P2 C31 C32 54.0(3) . . . . ?
C10 P2 C31 C32 -61.9(3) . . . . ?
C5 P2 C31 C32 178.8(3) . . . . ?
C36 C31 C32 C33 1.9(6) . . . . ?
P2 C31 C32 C33 175.9(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C32 C31 C36 C35 -1.9(6) . . . . ?
P2 C31 C36 C35 -175.7(3) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C31 P2 C41 C46 4.3(3) . . . . ?
C10 P2 C41 C46 119.7(3) . . . . ?
C5 P2 C41 C46 -122.1(3) . . . . ?
C31 P2 C41 C42 -174.2(3) . . . . ?
C10 P2 C41 C42 -58.7(3) . . . . ?
C5 P2 C41 C42 59.5(3) . . . . ?
C46 C41 C42 C43 -0.4(5) . . . . ?
P2 C41 C42 C43 178.1(3) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C42 C41 C46 C45 -0.2(5) . . . . ?
P2 C41 C46 C45 -178.6(3) . . . . ?
C44 C45 C46 C41 0.5(6) . . . . ?
O2S S3 C1S F3S -62.1(3) . . . . ?
O3S S3 C1S F3S 177.0(3) . . . . ?
O1S S3 C1S F3S 57.9(3) . . . . ?
O2S S3 C1S F2S 58.5(3) . . . . ?
O3S S3 C1S F2S -62.4(3) . . . . ?
O1S S3 C1S F2S 178.5(3) . . . . ?
O2S S3 C1S F1S 177.9(3) . . . . ?
O3S S3 C1S F1S 57.0(3) . . . . ?
O1S S3 C1S F1S -62.2(3) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_wa2961
_database_code_depnum_ccdc_archive 'CCDC 2176266'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-08-30 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         'C54 H46 B2 F2 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H50 B2 Cl4 F2 P2'
_chemical_formula_weight         986.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.3221(10)
_cell_length_b                   9.3948(3)
_cell_length_c                   21.2159(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.156(3)
_cell_angle_gamma                90
_cell_volume                     5043.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20614
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      25.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.343
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20614
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.921
_diffrn_reflns_theta_max         25.501
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4640
_reflns_number_gt                4064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0814P)²+17.7917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4640
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15903(3) 0.68917(9) 0.73548(3) 0.0342(2) Uani 1 1 d . . . . .
F1 F 0.13343(6) 0.6684(2) 0.60154(8) 0.0417(5) Uani 1 1 d . . . . .
B1 B 0.30912(12) 0.7683(3) 0.51211(15) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.27154(10) 0.7327(3) 0.56707(12) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.21580(11) 0.7148(3) 0.55608(12) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.18659(11) 0.6899(3) 0.60898(13) 0.0292(6) Uani 1 1 d . . . . .
C4 C 0.20622(11) 0.6864(3) 0.67156(13) 0.0290(6) Uani 1 1 d . . . . .
C5 C 0.26074(12) 0.7016(3) 0.68007(13) 0.0300(6) Uani 1 1 d . . . . .
H5 H 0.276443 0.696896 0.721394 0.036 Uiso 1 1 calc R U . . .
C6 C 0.29261(11) 0.7237(3) 0.62868(13) 0.0286(6) Uani 1 1 d . . . . .
H6 H 0.329715 0.732816 0.635854 0.034 Uiso 1 1 calc R U . . .
C31 C 0.37041(11) 0.7842(3) 0.52769(12) 0.0273(6) Uani 1 1 d . . . . .
C32 C 0.40352(12) 0.6641(3) 0.53163(14) 0.0331(7) Uani 1 1 d . . . . .
C33 C 0.45723(12) 0.6804(4) 0.54585(15) 0.0397(7) Uani 1 1 d . . . . .
H33 H 0.479242 0.598557 0.547712 0.048 Uiso 1 1 calc R U . . .
C34 C 0.47943(12) 0.8129(4) 0.55735(15) 0.0396(8) Uani 1 1 d . . . . .
C35 C 0.44662(12) 0.9311(4) 0.55327(14) 0.0370(7) Uani 1 1 d . . . . .
H35 H 0.461373 1.022907 0.560577 0.044 Uiso 1 1 calc R U . . .
C36 C 0.39266(11) 0.9192(3) 0.53878(13) 0.0308(6) Uani 1 1 d . . . . .
C37 C 0.38079(14) 0.5181(4) 0.51981(19) 0.0484(8) Uani 1 1 d . . . . .
H37A H 0.409588 0.449076 0.516612 0.073 Uiso 1 1 calc R U . . .
H37B H 0.359389 0.518611 0.480343 0.073 Uiso 1 1 calc R U . . .
H37C H 0.358574 0.491449 0.554766 0.073 Uiso 1 1 calc R U . . .
C38 C 0.53738(13) 0.8286(5) 0.5765(2) 0.0566(10) Uani 1 1 d . . . . .
H38A H 0.558311 0.762135 0.552087 0.085 Uiso 1 1 calc R U . . .
H38B H 0.542491 0.807530 0.621589 0.085 Uiso 1 1 calc R U . . .
H38C H 0.548824 0.926291 0.568328 0.085 Uiso 1 1 calc R U . . .
C39 C 0.35844(13) 1.0500(4) 0.53462(17) 0.0420(8) Uani 1 1 d . . . . .
H39A H 0.378562 1.132284 0.550656 0.063 Uiso 1 1 calc R U . . .
H39B H 0.327280 1.036100 0.559958 0.063 Uiso 1 1 calc R U . . .
H39C H 0.347182 1.066701 0.490547 0.063 Uiso 1 1 calc R U . . .
C41 C 0.13412(12) 0.5063(4) 0.73776(13) 0.0365(7) Uani 1 1 d . . . . .
C42 C 0.15069(12) 0.3951(4) 0.70099(16) 0.0405(7) Uani 1 1 d . . . . .
H42 H 0.177237 0.410798 0.671305 0.049 Uiso 1 1 calc R U . . .
C43 C 0.12895(14) 0.2603(4) 0.70693(18) 0.0487(9) Uani 1 1 d . . . . .
H43 H 0.140725 0.184866 0.681132 0.058 Uiso 1 1 calc R U . . .
C44 C 0.09073(16) 0.2346(5) 0.74953(17) 0.0570(10) Uani 1 1 d . . . . .
H44 H 0.076074 0.142055 0.753311 0.068 Uiso 1 1 calc R U . . .
C45 C 0.07390(19) 0.3434(6) 0.78653(19) 0.0697(13) Uani 1 1 d . . . . .
H45 H 0.047631 0.326152 0.816424 0.084 Uiso 1 1 calc R U . . .
C46 C 0.09497(17) 0.4789(5) 0.78067(18) 0.0613(11) Uani 1 1 d . . . . .
H46 H 0.082574 0.553917 0.806224 0.074 Uiso 1 1 calc R U . . .
C51 C 0.20366(12) 0.6923(3) 0.80557(13) 0.0317(6) Uani 1 1 d . . . . .
C52 C 0.23636(13) 0.5791(3) 0.82361(14) 0.0342(7) Uani 1 1 d . . . . .
H52 H 0.236538 0.495463 0.798428 0.041 Uiso 1 1 calc R U . . .
C53 C 0.26877(13) 0.5865(4) 0.87793(14) 0.0391(7) Uani 1 1 d . . . . .
H53 H 0.290819 0.508291 0.889678 0.047 Uiso 1 1 calc R U . . .
C54 C 0.26882(14) 0.7083(4) 0.91489(14) 0.0410(8) Uani 1 1 d . . . . .
H54 H 0.291056 0.714000 0.951876 0.049 Uiso 1 1 calc R U . . .
C55 C 0.23634(14) 0.8215(4) 0.89771(15) 0.0418(8) Uani 1 1 d . . . . .
H55 H 0.236163 0.904706 0.923149 0.050 Uiso 1 1 calc R U . . .
C56 C 0.20406(13) 0.8139(3) 0.84348(15) 0.0378(7) Uani 1 1 d . . . . .
H56 H 0.181997 0.892256 0.832022 0.045 Uiso 1 1 calc R U . . .
C1L C 0.5282(2) 0.2955(6) 0.6368(3) 0.0870(17) Uani 1 1 d . . . . .
H1L1 H 0.530091 0.251874 0.594484 0.104 Uiso 1 1 calc R U . . .
H1L2 H 0.544800 0.228982 0.667842 0.104 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46248(7) 0.3204(2) 0.65431(14) 0.1389(9) Uani 1 1 d . . . . .
Cl2 Cl 0.56318(6) 0.45523(14) 0.63817(7) 0.0866(4) 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
P1 C41 1.831(4) . ?
P1 C51 1.834(3) . ?
P1 C4 1.841(3) . ?
F1 C3 1.365(3) . ?
B1 C2 1.565(4) 7_566 ?
B1 C1 1.569(4) . ?
B1 C31 1.582(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C31 C36 1.404(4) . ?
C31 C32 1.407(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.505(5) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C34 C38 1.515(4) . ?
C35 C36 1.394(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.504(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.379(5) . ?
C41 C46 1.395(5) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.393(4) . ?
C51 C56 1.397(4) . ?
C52 C53 1.391(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C1L Cl1 1.734(6) . ?
C1L Cl2 1.742(5) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 P1 C51 101.30(13) . . ?
C41 P1 C4 103.88(14) . . ?
C51 P1 C4 101.55(13) . . ?
C2 B1 C1 118.3(2) 7_566 . ?
C2 B1 C31 122.8(2) 7_566 . ?
C1 B1 C31 118.9(2) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 B1 119.2(2) . . ?
C2 C1 B1 121.7(2) . . ?
C3 C2 C1 116.1(2) . . ?
C3 C2 B1 123.8(2) . 7_566 ?
C1 C2 B1 120.0(2) . 7_566 ?
F1 C3 C2 119.0(2) . . ?
F1 C3 C4 114.8(2) . . ?
C2 C3 C4 126.2(3) . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 P1 124.8(2) . . ?
C3 C4 P1 118.7(2) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 121.9(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 B1 120.3(2) . . ?
C32 C31 B1 121.0(3) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 C37 120.1(3) . . ?
C31 C32 C37 119.9(3) . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.1(3) . . ?
C33 C34 C38 121.2(3) . . ?
C35 C34 C38 120.7(3) . . ?
C34 C35 C36 121.9(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 C39 120.3(3) . . ?
C31 C36 C39 120.1(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 117.9(3) . . ?
C42 C41 P1 125.7(2) . . ?
C46 C41 P1 116.4(3) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 118.4(3) . . ?
C52 C51 P1 123.5(2) . . ?
C56 C51 P1 118.1(2) . . ?
C53 C52 C51 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
Cl1 C1L Cl2 111.8(3) . . ?
Cl1 C1L H1L1 109.3 . . ?
Cl2 C1L H1L1 109.3 . . ?
Cl1 C1L H1L2 109.3 . . ?
Cl2 C1L H1L2 109.3 . . ?
H1L1 C1L H1L2 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 B1 C1 C6 -177.1(3) 7_566 . . . ?
C31 B1 C1 C6 3.4(4) . . . . ?
C2 B1 C1 C2 0.5(4) 7_566 . . . ?
C31 B1 C1 C2 -179.0(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
B1 C1 C2 C3 -177.2(3) . . . . ?
C6 C1 C2 B1 177.1(3) . . . 7_566 ?
B1 C1 C2 B1 -0.5(4) . . . 7_566 ?
C1 C2 C3 F1 -178.4(2) . . . . ?
B1 C2 C3 F1 5.0(4) 7_566 . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
B1 C2 C3 C4 -174.0(3) 7_566 . . . ?
F1 C3 C4 C5 177.2(3) . . . . ?
C2 C3 C4 C5 -3.8(5) . . . . ?
F1 C3 C4 P1 -11.7(4) . . . . ?
C2 C3 C4 P1 167.3(2) . . . . ?
C41 P1 C4 C5 -111.9(3) . . . . ?
C51 P1 C4 C5 -7.0(3) . . . . ?
C41 P1 C4 C3 77.9(3) . . . . ?
C51 P1 C4 C3 -177.2(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
P1 C4 C5 C6 -168.4(2) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
B1 C1 C6 C5 175.8(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C2 B1 C31 C36 84.8(4) 7_566 . . . ?
C1 B1 C31 C36 -95.7(3) . . . . ?
C2 B1 C31 C32 -96.1(3) 7_566 . . . ?
C1 B1 C31 C32 83.4(3) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
B1 C31 C32 C33 -179.5(3) . . . . ?
C36 C31 C32 C37 -179.8(3) . . . . ?
B1 C31 C32 C37 1.1(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C37 C32 C33 C34 -179.6(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C32 C33 C34 C38 176.4(3) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C38 C34 C35 C36 -176.8(3) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C34 C35 C36 C39 -179.8(3) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
B1 C31 C36 C35 179.1(3) . . . . ?
C32 C31 C36 C39 179.7(3) . . . . ?
B1 C31 C36 C39 -1.2(4) . . . . ?
C51 P1 C41 C42 -102.0(3) . . . . ?
C4 P1 C41 C42 3.1(3) . . . . ?
C51 P1 C41 C46 78.0(3) . . . . ?
C4 P1 C41 C46 -176.9(3) . . . . ?
C46 C41 C42 C43 -0.1(5) . . . . ?
P1 C41 C42 C43 179.9(2) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C45 C46 C41 -0.9(7) . . . . ?
C42 C41 C46 C45 0.7(6) . . . . ?
P1 C41 C46 C45 -179.3(4) . . . . ?
C41 P1 C51 C52 39.6(3) . . . . ?
C4 P1 C51 C52 -67.3(3) . . . . ?
C41 P1 C51 C56 -139.2(2) . . . . ?
C4 P1 C51 C56 113.9(2) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
P1 C51 C52 C53 -178.9(2) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 C56 -0.4(5) . . . . ?
C54 C55 C56 C51 0.2(5) . . . . ?
C52 C51 C56 C55 0.1(4) . . . . ?
P1 C51 C56 C55 178.9(2) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_wa3070
_database_code_depnum_ccdc_archive 'CCDC 2176267'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-08-30 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         'C78 H66 B2 P4 S4'
_chemical_formula_sum            'C78 H66 B2 P4 S4'
_chemical_formula_weight         1277.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.3036(8)
_cell_length_b                   16.6651(5)
_cell_length_c                   23.4589(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.330(3)
_cell_angle_gamma                90
_cell_volume                     6792.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    86330
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86330
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         26.158
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13271
_reflns_number_gt                10468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0915P)²+4.8334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         13271
_refine_ls_number_parameters     799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.93934(4) 0.23553(4) 0.55611(3) 0.02959(15) Uani 1 1 d . . . . .
P2 P 0.83838(4) 0.24502(4) 0.39520(3) 0.02912(15) Uani 1 1 d . . . . .
P3 P 0.66423(4) 0.77172(4) 0.61358(3) 0.02820(15) Uani 1 1 d . . . . .
P4 P 0.56653(4) 0.77878(4) 0.45184(3) 0.02885(15) Uani 1 1 d . . . . .
S1 S 0.89118(4) 0.13065(4) 0.54043(3) 0.04023(17) Uani 1 1 d . . . . .
S2 S 0.93900(4) 0.20085(5) 0.40300(3) 0.04159(18) Uani 1 1 d . . . . .
S3 S 0.56740(4) 0.82522(4) 0.60600(3) 0.03724(17) Uani 1 1 d . . . . .
S4 S 0.63270(4) 0.87290(4) 0.46567(3) 0.04036(17) Uani 1 1 d . . . . .
B1 B 0.69510(16) 0.49884(16) 0.44065(12) 0.0295(6) Uani 1 1 d . . . . .
B2 B 0.78822(17) 0.50116(16) 0.57314(11) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.76099(14) 0.43657(14) 0.46839(10) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.80419(14) 0.43727(14) 0.52990(10) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.85975(14) 0.37753(14) 0.55144(10) 0.0310(5) Uani 1 1 d . . . . .
H3 H 0.889265 0.378558 0.592764 0.037 Uiso 1 1 calc R U . . .
C4 C 0.87428(14) 0.31658(14) 0.51575(10) 0.0284(5) Uani 1 1 d . . . . .
C5 C 0.83273(14) 0.31712(14) 0.45337(10) 0.0286(5) Uani 1 1 d . . . . .
C6 C 0.77785(14) 0.37780(14) 0.43209(10) 0.0303(5) Uani 1 1 d . . . . .
H6 H 0.750433 0.378965 0.390335 0.036 Uiso 1 1 calc R U . . .
C11 C 0.68132(14) 0.56455(14) 0.48352(10) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.72574(14) 0.56687(14) 0.54483(10) 0.0291(5) Uani 1 1 d . . . . .
C13 C 0.71317(14) 0.62951(14) 0.57976(10) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.740641 0.628873 0.621511 0.036 Uiso 1 1 calc R U . . .
C14 C 0.66263(14) 0.69355(14) 0.55741(10) 0.0283(5) Uani 1 1 d . . . . .
C15 C 0.61938(13) 0.69263(14) 0.49553(10) 0.0271(5) Uani 1 1 d . . . . .
C16 C 0.62809(14) 0.62626(14) 0.46120(10) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.596069 0.623132 0.420598 0.035 Uiso 1 1 calc R U . . .
C21 C 0.64796(15) 0.49195(15) 0.37238(10) 0.0325(5) Uani 1 1 d . . . . .
C22 C 0.58363(17) 0.44201(18) 0.35432(12) 0.0448(7) Uani 1 1 d . . . . .
C23 C 0.54655(18) 0.42864(19) 0.29304(12) 0.0505(8) Uani 1 1 d . . . . .
H23 H 0.503291 0.393828 0.281067 0.061 Uiso 1 1 calc R U . . .
C24 C 0.57163(18) 0.46505(18) 0.24972(12) 0.0470(7) Uani 1 1 d . . . . .
C25 C 0.63463(19) 0.51534(17) 0.26795(12) 0.0480(7) Uani 1 1 d . . . . .
H25 H 0.651675 0.541508 0.238442 0.058 Uiso 1 1 calc R U . . .
C26 C 0.67372(17) 0.52869(16) 0.32820(11) 0.0402(6) Uani 1 1 d . . . . .
C27 C 0.5547(2) 0.4006(3) 0.40053(14) 0.0686(11) Uani 1 1 d . . . . .
H27A H 0.516597 0.434708 0.410098 0.103 Uiso 1 1 calc R U . . .
H27B H 0.597990 0.390848 0.437055 0.103 Uiso 1 1 calc R U . . .
H27C H 0.530934 0.349268 0.384343 0.103 Uiso 1 1 calc R U . . .
C28 C 0.5328(2) 0.4488(2) 0.18367(13) 0.0677(10) Uani 1 1 d . . . . .
H28A H 0.533597 0.497554 0.160569 0.102 Uiso 1 1 calc R U . . .
H28B H 0.479320 0.432429 0.177206 0.102 Uiso 1 1 calc R U . . .
H28C H 0.560165 0.405727 0.170424 0.102 Uiso 1 1 calc R U . . .
C29 C 0.7441(2) 0.5818(2) 0.34619(13) 0.0569(9) Uani 1 1 d . . . . .
H29A H 0.788210 0.551346 0.371438 0.085 Uiso 1 1 calc R U . . .
H29B H 0.734678 0.628109 0.368699 0.085 Uiso 1 1 calc R U . . .
H29C H 0.755035 0.600537 0.310110 0.085 Uiso 1 1 calc R U . . .
C31 C 0.83111(15) 0.50239(14) 0.64270(10) 0.0316(5) Uani 1 1 d . . . . .
C32 C 0.80042(17) 0.46119(16) 0.68187(11) 0.0398(6) Uani 1 1 d . . . . .
C33 C 0.83525(18) 0.46769(18) 0.74366(11) 0.0456(7) Uani 1 1 d . . . . .
H33 H 0.813959 0.439418 0.769867 0.055 Uiso 1 1 calc R U . . .
C34 C 0.89989(17) 0.51418(17) 0.76769(11) 0.0422(7) Uani 1 1 d . . . . .
C35 C 0.93081(17) 0.55361(18) 0.72905(12) 0.0461(7) Uani 1 1 d . . . . .
H35 H 0.975753 0.585282 0.745129 0.055 Uiso 1 1 calc R U . . .
C36 C 0.89784(16) 0.54819(17) 0.66703(11) 0.0399(6) Uani 1 1 d . . . . .
C37 C 0.7286(2) 0.4109(2) 0.65764(14) 0.0662(10) Uani 1 1 d . . . . .
H37A H 0.711678 0.392081 0.691011 0.099 Uiso 1 1 calc R U . . .
H37B H 0.739825 0.364594 0.635967 0.099 Uiso 1 1 calc R U . . .
H37C H 0.687888 0.443287 0.630219 0.099 Uiso 1 1 calc R U . . .
C38 C 0.9346(2) 0.5226(2) 0.83503(12) 0.0592(9) Uani 1 1 d . . . . .
H38A H 0.896759 0.547065 0.851461 0.089 Uiso 1 1 calc R U . . .
H38B H 0.980396 0.556770 0.844255 0.089 Uiso 1 1 calc R U . . .
H38C H 0.948952 0.469542 0.853021 0.089 Uiso 1 1 calc R U . . .
C39 C 0.9334(2) 0.5930(2) 0.62605(14) 0.0646(10) Uani 1 1 d . . . . .
H39A H 0.969571 0.633358 0.649355 0.097 Uiso 1 1 calc R U . . .
H39B H 0.892817 0.619594 0.594100 0.097 Uiso 1 1 calc R U . . .
H39C H 0.960959 0.555088 0.608235 0.097 Uiso 1 1 calc R U . . .
C41 C 0.96191(15) 0.26406(15) 0.63490(11) 0.0342(6) Uani 1 1 d . . . . .
C42 C 0.91308(19) 0.23720(19) 0.66611(13) 0.0484(7) Uani 1 1 d . . . . .
H42 H 0.872381 0.201126 0.647484 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9240(2) 0.2632(2) 0.72430(14) 0.0616(9) Uani 1 1 d . . . . .
H43 H 0.890346 0.245218 0.745260 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9829(2) 0.3146(2) 0.75191(13) 0.0603(9) Uani 1 1 d . . . . .
H44 H 0.989801 0.332089 0.791794 0.072 Uiso 1 1 calc R U . . .
C45 C 1.03220(19) 0.3409(2) 0.72196(13) 0.0561(8) Uani 1 1 d . . . . .
H45 H 1.073098 0.376443 0.741183 0.067 Uiso 1 1 calc R U . . .
C46 C 1.02193(17) 0.31531(19) 0.66358(12) 0.0450(7) Uani 1 1 d . . . . .
H46 H 1.056287 0.333069 0.643146 0.054 Uiso 1 1 calc R U . . .
C51 C 1.03118(14) 0.24712(16) 0.54226(10) 0.0343(6) Uani 1 1 d . . . . .
C52 C 1.07753(16) 0.1801(2) 0.54642(11) 0.0454(7) Uani 1 1 d . . . . .
H52 H 1.059950 0.128621 0.553541 0.054 Uiso 1 1 calc R U . . .
C53 C 1.15014(18) 0.1894(2) 0.54004(13) 0.0581(9) Uani 1 1 d . . . . .
H53 H 1.182498 0.143954 0.543077 0.070 Uiso 1 1 calc R U . . .
C54 C 1.1753(2) 0.2640(3) 0.52934(14) 0.0620(10) Uani 1 1 d . . . . .
H54 H 1.224919 0.269798 0.525040 0.074 Uiso 1 1 calc R U . . .
C55 C 1.12946(19) 0.3297(2) 0.52488(13) 0.0571(9) Uani 1 1 d . . . . .
H55 H 1.147258 0.381021 0.517579 0.069 Uiso 1 1 calc R U . . .
C56 C 1.05722(17) 0.32170(19) 0.53097(11) 0.0434(7) Uani 1 1 d . . . . .
H56 H 1.025212 0.367518 0.527404 0.052 Uiso 1 1 calc R U . . .
C61 C 0.76313(15) 0.17271(15) 0.39287(10) 0.0337(5) Uani 1 1 d . . . . .
C62 C 0.78065(19) 0.09182(17) 0.39841(12) 0.0454(7) Uani 1 1 d . . . . .
H62 H 0.831084 0.073890 0.401702 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7236(2) 0.03684(19) 0.39912(14) 0.0573(9) Uani 1 1 d . . . . .
H63 H 0.735356 -0.018802 0.403179 0.069 Uiso 1 1 calc R U . . .
C64 C 0.6504(2) 0.0624(2) 0.39399(14) 0.0586(9) Uani 1 1 d . . . . .
H64 H 0.611968 0.024419 0.394640 0.070 Uiso 1 1 calc R U . . .
C65 C 0.63278(18) 0.1428(2) 0.38793(14) 0.0528(8) Uani 1 1 d . . . . .
H65 H 0.582055 0.160187 0.384192 0.063 Uiso 1 1 calc R U . . .
C66 C 0.68824(16) 0.19811(18) 0.38725(12) 0.0410(6) Uani 1 1 d . . . . .
H66 H 0.675761 0.253579 0.382964 0.049 Uiso 1 1 calc R U . . .
C71 C 0.80286(15) 0.30193(15) 0.32549(10) 0.0338(5) Uani 1 1 d . . . . .
C72 C 0.84225(18) 0.37039(18) 0.31831(13) 0.0461(7) Uani 1 1 d . . . . .
H72 H 0.884745 0.389047 0.350503 0.055 Uiso 1 1 calc R U . . .
C73 C 0.8196(2) 0.4117(2) 0.26405(15) 0.0618(9) Uani 1 1 d . . . . .
H73 H 0.846494 0.458728 0.259303 0.074 Uiso 1 1 calc R U . . .
C74 C 0.7582(2) 0.3846(2) 0.21718(14) 0.0641(10) Uani 1 1 d . . . . .
H74 H 0.742386 0.413385 0.180352 0.077 Uiso 1 1 calc R U . . .
C75 C 0.7204(2) 0.3169(2) 0.22358(13) 0.0616(9) Uani 1 1 d . . . . .
H75 H 0.678759 0.297897 0.190824 0.074 Uiso 1 1 calc R U . . .
C76 C 0.74191(18) 0.27481(18) 0.27778(12) 0.0451(7) Uani 1 1 d . . . . .
H76 H 0.714811 0.227683 0.281919 0.054 Uiso 1 1 calc R U . . .
C81 C 0.69947(15) 0.71782(15) 0.68487(10) 0.0331(5) Uani 1 1 d . . . . .
C82 C 0.65707(17) 0.65229(17) 0.69449(12) 0.0413(6) Uani 1 1 d . . . . .
H82 H 0.612310 0.635191 0.663670 0.050 Uiso 1 1 calc R U . . .
C83 C 0.68035(19) 0.61249(19) 0.74885(13) 0.0498(7) Uani 1 1 d . . . . .
H83 H 0.651941 0.567544 0.755218 0.060 Uiso 1 1 calc R U . . .
C84 C 0.7452(2) 0.6380(2) 0.79422(13) 0.0547(8) Uani 1 1 d . . . . .
H84 H 0.761261 0.610491 0.831587 0.066 Uiso 1 1 calc R U . . .
C85 C 0.7857(2) 0.7026(2) 0.78495(13) 0.0584(9) Uani 1 1 d . . . . .
H85 H 0.829376 0.720602 0.816360 0.070 Uiso 1 1 calc R U . . .
C86 C 0.76377(18) 0.74267(18) 0.73001(12) 0.0443(7) Uani 1 1 d . . . . .
H86 H 0.793098 0.786895 0.723750 0.053 Uiso 1 1 calc R U . . .
C91 C 0.74320(14) 0.83722(15) 0.61223(10) 0.0318(5) Uani 1 1 d . . . . .
C92 C 0.73372(17) 0.91977(16) 0.61219(13) 0.0428(6) Uani 1 1 d . . . . .
H92 H 0.687275 0.942182 0.615041 0.051 Uiso 1 1 calc R U . . .
C93 C 0.79269(19) 0.96934(18) 0.60795(15) 0.0525(8) Uani 1 1 d . . . . .
H93 H 0.786110 1.025908 0.607460 0.063 Uiso 1 1 calc R U . . .
C94 C 0.86046(19) 0.93771(19) 0.60445(14) 0.0515(7) Uani 1 1 d . . . . .
H94 H 0.900372 0.972258 0.601443 0.062 Uiso 1 1 calc R U . . .
C95 C 0.87035(17) 0.85567(19) 0.60532(13) 0.0478(7) Uani 1 1 d . . . . .
H95 H 0.917180 0.833661 0.602924 0.057 Uiso 1 1 calc R U . . .
C96 C 0.81236(16) 0.80537(17) 0.60966(12) 0.0404(6) Uani 1 1 d . . . . .
H96 H 0.819715 0.748892 0.610887 0.048 Uiso 1 1 calc R U . . .
C101 C 0.47352(14) 0.79263(16) 0.46286(10) 0.0332(5) Uani 1 1 d . . . . .
C102 C 0.42885(16) 0.72866(19) 0.47064(12) 0.0426(6) Uani 1 1 d . . . . .
H102 H 0.449039 0.675688 0.475039 0.051 Uiso 1 1 calc R U . . .
C103 C 0.35474(18) 0.7425(2) 0.47196(13) 0.0551(8) Uani 1 1 d . . . . .
H103 H 0.323900 0.698770 0.476814 0.066 Uiso 1 1 calc R U . . .
C104 C 0.3256(2) 0.8193(3) 0.46625(14) 0.0622(10) Uani 1 1 d . . . . .
H104 H 0.274438 0.828238 0.466407 0.075 Uiso 1 1 calc R U . . .
C105 C 0.3701(2) 0.8826(2) 0.46036(13) 0.0591(9) Uani 1 1 d . . . . .
H105 H 0.350117 0.935638 0.457577 0.071 Uiso 1 1 calc R U . . .
C106 C 0.44398(17) 0.87007(18) 0.45842(11) 0.0435(7) Uani 1 1 d . . . . .
H106 H 0.474520 0.914311 0.454066 0.052 Uiso 1 1 calc R U . . .
C111 C 0.54112(16) 0.74342(15) 0.37437(11) 0.0345(6) Uani 1 1 d . . . . .
C112 C 0.47361(17) 0.70244(19) 0.34602(12) 0.0462(7) Uani 1 1 d . . . . .
H112 H 0.436029 0.695692 0.365814 0.055 Uiso 1 1 calc R U . . .
C113 C 0.4606(2) 0.6712(2) 0.28875(13) 0.0586(9) Uani 1 1 d . . . . .
H113 H 0.414509 0.642437 0.269754 0.070 Uiso 1 1 calc R U . . .
C114 C 0.5143(2) 0.6817(2) 0.25958(13) 0.0590(9) Uani 1 1 d . . . . .
H114 H 0.505197 0.660335 0.220418 0.071 Uiso 1 1 calc R U . . .
C115 C 0.5811(2) 0.7230(2) 0.28683(13) 0.0567(9) Uani 1 1 d . . . . .
H115 H 0.617998 0.730071 0.266452 0.068 Uiso 1 1 calc R U . . .
C116 C 0.59487(19) 0.75461(18) 0.34400(13) 0.0458(7) Uani 1 1 d . . . . .
H116 H 0.640831 0.783785 0.362458 0.055 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
P1 C51 1.820(3) . ?
P1 C41 1.826(3) . ?
P1 C4 1.852(2) . ?
P1 S1 1.9399(9) . ?
P2 C61 1.818(3) . ?
P2 C71 1.824(2) . ?
P2 C5 1.845(2) . ?
P2 S2 1.9378(9) . ?
P3 C91 1.819(3) . ?
P3 C81 1.828(2) . ?
P3 C14 1.847(2) . ?
P3 S3 1.9416(9) . ?
P4 C101 1.815(3) . ?
P4 C111 1.826(2) . ?
P4 C15 1.850(2) . ?
P4 S4 1.9456(9) . ?
B1 C11 1.560(3) . ?
B1 C21 1.566(3) . ?
B1 C1 1.569(4) . ?
B2 C2 1.560(3) . ?
B2 C12 1.572(3) . ?
B2 C31 1.573(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C5 C6 1.402(3) . ?
C6 H6 0.9500 . ?
C11 C16 1.400(3) . ?
C11 C12 1.413(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(3) . ?
C15 C16 1.406(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.407(4) . ?
C22 C23 1.401(4) . ?
C22 C27 1.514(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 C28 1.513(4) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C29 1.510(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.398(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.392(3) . ?
C32 C37 1.511(4) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(4) . ?
C34 C38 1.513(3) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.517(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C46 1.387(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.385(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.386(4) . ?
C51 C52 1.387(4) . ?
C52 C53 1.392(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.363(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.382(4) . ?
C61 C66 1.401(4) . ?
C62 C63 1.394(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.384(4) . ?
C71 C72 1.388(4) . ?
C72 C73 1.391(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.358(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.376(4) . ?
C81 C82 1.399(4) . ?
C82 C83 1.380(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.363(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.387(4) . ?
C91 C96 1.391(4) . ?
C92 C93 1.387(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.374(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.379(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.381(4) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.390(4) . ?
C101 C106 1.390(4) . ?
C102 C103 1.386(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.377(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.366(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.384(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.385(4) . ?
C111 C116 1.397(4) . ?
C112 C113 1.390(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.374(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.373(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.388(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?

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
C51 P1 C41 103.03(12) . . ?
C51 P1 C4 108.23(11) . . ?
C41 P1 C4 103.42(11) . . ?
C51 P1 S1 116.86(9) . . ?
C41 P1 S1 111.80(9) . . ?
C4 P1 S1 112.30(8) . . ?
C61 P2 C71 105.35(12) . . ?
C61 P2 C5 103.64(11) . . ?
C71 P2 C5 103.73(11) . . ?
C61 P2 S2 116.08(9) . . ?
C71 P2 S2 110.02(9) . . ?
C5 P2 S2 116.75(8) . . ?
C91 P3 C81 104.90(12) . . ?
C91 P3 C14 104.19(11) . . ?
C81 P3 C14 103.18(11) . . ?
C91 P3 S3 115.48(9) . . ?
C81 P3 S3 111.03(9) . . ?
C14 P3 S3 116.70(8) . . ?
C101 P4 C111 103.07(12) . . ?
C101 P4 C15 111.72(11) . . ?
C111 P4 C15 103.07(11) . . ?
C101 P4 S4 115.87(9) . . ?
C111 P4 S4 112.11(9) . . ?
C15 P4 S4 110.09(8) . . ?
C11 B1 C21 124.2(2) . . ?
C11 B1 C1 117.1(2) . . ?
C21 B1 C1 118.7(2) . . ?
C2 B2 C12 117.4(2) . . ?
C2 B2 C31 123.3(2) . . ?
C12 B2 C31 119.3(2) . . ?
C6 C1 C2 118.0(2) . . ?
C6 C1 B1 120.0(2) . . ?
C2 C1 B1 122.0(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 B2 120.9(2) . . ?
C1 C2 B2 120.7(2) . . ?
C4 C3 C2 123.8(2) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 P1 115.97(17) . . ?
C5 C4 P1 125.50(18) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 P2 114.01(17) . . ?
C4 C5 P2 128.39(18) . . ?
C1 C6 C5 124.1(2) . . ?
C1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 B1 120.6(2) . . ?
C12 C11 B1 121.2(2) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 B2 120.5(2) . . ?
C11 C12 B2 121.4(2) . . ?
C12 C13 C14 124.3(2) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 117.7(2) . . ?
C13 C14 P3 114.18(17) . . ?
C15 C14 P3 128.06(18) . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 P4 115.26(16) . . ?
C14 C15 P4 125.80(18) . . ?
C11 C16 C15 123.7(2) . . ?
C11 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 B1 119.7(2) . . ?
C26 C21 B1 121.1(2) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 C27 120.4(2) . . ?
C23 C22 C27 119.8(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 C28 121.1(3) . . ?
C25 C24 C28 120.3(3) . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 C29 120.0(3) . . ?
C21 C26 C29 120.2(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 B2 120.2(2) . . ?
C36 C31 B2 121.1(2) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 C37 119.6(3) . . ?
C31 C32 C37 120.4(2) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.5(2) . . ?
C35 C34 C38 121.3(3) . . ?
C33 C34 C38 120.3(3) . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 C39 119.9(3) . . ?
C31 C36 C39 120.2(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C41 C42 118.9(3) . . ?
C46 C41 P1 123.0(2) . . ?
C42 C41 P1 118.0(2) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.5(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C56 C51 C52 119.7(3) . . ?
C56 C51 P1 121.4(2) . . ?
C52 C51 P1 118.7(2) . . ?
C51 C52 C53 119.1(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C61 C66 119.7(3) . . ?
C62 C61 P2 119.5(2) . . ?
C66 C61 P2 120.8(2) . . ?
C61 C62 C63 119.3(3) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 120.1(3) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 120.0(3) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C76 C71 C72 119.2(2) . . ?
C76 C71 P2 121.6(2) . . ?
C72 C71 P2 118.9(2) . . ?
C71 C72 C73 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 120.1(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.7(3) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 119.8(3) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C86 C81 C82 119.6(2) . . ?
C86 C81 P3 121.8(2) . . ?
C82 C81 P3 118.5(2) . . ?
C83 C82 C81 119.9(3) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.2(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 119.7(3) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.9(3) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C81 C86 C85 119.7(3) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C92 C91 C96 119.6(3) . . ?
C92 C91 P3 119.7(2) . . ?
C96 C91 P3 120.7(2) . . ?
C91 C92 C93 119.4(3) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C94 C93 C92 120.9(3) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C93 C94 C95 119.8(3) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C94 C95 C96 120.2(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C96 C91 120.2(3) . . ?
C95 C96 H96 119.9 . . ?
C91 C96 H96 119.9 . . ?
C102 C101 C106 119.4(3) . . ?
C102 C101 P4 122.5(2) . . ?
C106 C101 P4 117.9(2) . . ?
C103 C102 C101 119.7(3) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C104 C103 C102 120.3(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C105 C104 C103 120.3(3) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 120.4(3) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C101 120.0(3) . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C112 C111 C116 119.1(3) . . ?
C112 C111 P4 123.1(2) . . ?
C116 C111 P4 117.7(2) . . ?
C111 C112 C113 120.3(3) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.2(3) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 120.3(3) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 119.9(3) . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C6 -178.0(2) . . . . ?
C21 B1 C1 C6 1.6(4) . . . . ?
C11 B1 C1 C2 2.6(4) . . . . ?
C21 B1 C1 C2 -177.8(2) . . . . ?
C6 C1 C2 C3 -2.0(4) . . . . ?
B1 C1 C2 C3 177.4(2) . . . . ?
C6 C1 C2 B2 -179.8(2) . . . . ?
B1 C1 C2 B2 -0.4(4) . . . . ?
C12 B2 C2 C3 179.0(2) . . . . ?
C31 B2 C2 C3 -1.2(4) . . . . ?
C12 B2 C2 C1 -3.3(4) . . . . ?
C31 B2 C2 C1 176.6(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
B2 C2 C3 C4 176.9(2) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 P1 -170.8(2) . . . . ?
C51 P1 C4 C3 -107.3(2) . . . . ?
C41 P1 C4 C3 1.5(2) . . . . ?
S1 P1 C4 C3 122.19(18) . . . . ?
C51 P1 C4 C5 79.5(2) . . . . ?
C41 P1 C4 C5 -171.7(2) . . . . ?
S1 P1 C4 C5 -51.0(2) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
P1 C4 C5 C6 171.07(19) . . . . ?
C3 C4 C5 P2 -179.41(19) . . . . ?
P1 C4 C5 P2 -6.4(3) . . . . ?
C61 P2 C5 C6 -84.8(2) . . . . ?
C71 P2 C5 C6 25.0(2) . . . . ?
S2 P2 C5 C6 146.19(16) . . . . ?
C61 P2 C5 C4 92.7(2) . . . . ?
C71 P2 C5 C4 -157.5(2) . . . . ?
S2 P2 C5 C4 -36.3(3) . . . . ?
C2 C1 C6 C5 3.0(4) . . . . ?
B1 C1 C6 C5 -176.5(2) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
P2 C5 C6 C1 176.9(2) . . . . ?
C21 B1 C11 C16 -5.0(4) . . . . ?
C1 B1 C11 C16 174.6(2) . . . . ?
C21 B1 C11 C12 179.6(2) . . . . ?
C1 B1 C11 C12 -0.9(4) . . . . ?
C16 C11 C12 C13 1.1(4) . . . . ?
B1 C11 C12 C13 176.7(2) . . . . ?
C16 C11 C12 B2 -178.5(2) . . . . ?
B1 C11 C12 B2 -2.9(4) . . . . ?
C2 B2 C12 C13 -174.6(2) . . . . ?
C31 B2 C12 C13 5.6(4) . . . . ?
C2 B2 C12 C11 5.0(4) . . . . ?
C31 B2 C12 C11 -174.9(2) . . . . ?
C11 C12 C13 C14 -4.2(4) . . . . ?
B2 C12 C13 C14 175.4(2) . . . . ?
C12 C13 C14 C15 2.5(4) . . . . ?
C12 C13 C14 P3 -175.2(2) . . . . ?
C91 P3 C14 C13 85.4(2) . . . . ?
C81 P3 C14 C13 -24.0(2) . . . . ?
S3 P3 C14 C13 -146.04(16) . . . . ?
C91 P3 C14 C15 -92.1(2) . . . . ?
C81 P3 C14 C15 158.5(2) . . . . ?
S3 P3 C14 C15 36.5(2) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
P3 C14 C15 C16 179.54(18) . . . . ?
C13 C14 C15 P4 -165.30(19) . . . . ?
P3 C14 C15 P4 12.1(3) . . . . ?
C101 P4 C15 C16 111.21(19) . . . . ?
C111 P4 C15 C16 1.2(2) . . . . ?
S4 P4 C15 C16 -118.56(17) . . . . ?
C101 P4 C15 C14 -81.1(2) . . . . ?
C111 P4 C15 C14 168.9(2) . . . . ?
S4 P4 C15 C14 49.1(2) . . . . ?
C12 C11 C16 C15 3.6(4) . . . . ?
B1 C11 C16 C15 -172.0(2) . . . . ?
C14 C15 C16 C11 -5.3(4) . . . . ?
P4 C15 C16 C11 163.5(2) . . . . ?
C11 B1 C21 C22 -93.5(3) . . . . ?
C1 B1 C21 C22 86.9(3) . . . . ?
C11 B1 C21 C26 93.1(3) . . . . ?
C1 B1 C21 C26 -86.4(3) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
B1 C21 C22 C23 -172.8(3) . . . . ?
C26 C21 C22 C27 179.2(3) . . . . ?
B1 C21 C22 C27 5.7(4) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C27 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C28 178.4(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C28 C24 C25 C26 -177.0(3) . . . . ?
C24 C25 C26 C21 -1.6(4) . . . . ?
C24 C25 C26 C29 177.8(3) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
B1 C21 C26 C25 174.0(3) . . . . ?
C22 C21 C26 C29 -178.8(3) . . . . ?
B1 C21 C26 C29 -5.4(4) . . . . ?
C2 B2 C31 C32 -91.0(3) . . . . ?
C12 B2 C31 C32 88.8(3) . . . . ?
C2 B2 C31 C36 92.8(3) . . . . ?
C12 B2 C31 C36 -87.3(3) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
B2 C31 C32 C33 -174.9(2) . . . . ?
C36 C31 C32 C37 -179.8(3) . . . . ?
B2 C31 C32 C37 3.9(4) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C37 C32 C33 C34 -178.7(3) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C33 C34 C38 177.6(3) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C38 C34 C35 C36 -177.9(3) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C34 C35 C36 C39 179.6(3) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
B2 C31 C36 C35 174.5(3) . . . . ?
C32 C31 C36 C39 179.3(3) . . . . ?
B2 C31 C36 C39 -4.4(4) . . . . ?
C51 P1 C41 C46 25.7(3) . . . . ?
C4 P1 C41 C46 -86.9(2) . . . . ?
S1 P1 C41 C46 152.0(2) . . . . ?
C51 P1 C41 C42 -158.8(2) . . . . ?
C4 P1 C41 C42 88.6(2) . . . . ?
S1 P1 C41 C42 -32.5(2) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
P1 C41 C42 C43 -174.3(2) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C42 C41 C46 C45 -1.4(4) . . . . ?
P1 C41 C46 C45 174.0(2) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C41 P1 C51 C56 -80.3(2) . . . . ?
C4 P1 C51 C56 28.8(2) . . . . ?
S1 P1 C51 C56 156.69(18) . . . . ?
C41 P1 C51 C52 96.1(2) . . . . ?
C4 P1 C51 C52 -154.8(2) . . . . ?
S1 P1 C51 C52 -26.9(2) . . . . ?
C56 C51 C52 C53 1.0(4) . . . . ?
P1 C51 C52 C53 -175.6(2) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C54 C55 C56 C51 0.7(4) . . . . ?
C52 C51 C56 C55 -1.1(4) . . . . ?
P1 C51 C56 C55 175.3(2) . . . . ?
C71 P2 C61 C62 123.9(2) . . . . ?
C5 P2 C61 C62 -127.5(2) . . . . ?
S2 P2 C61 C62 1.9(2) . . . . ?
C71 P2 C61 C66 -58.0(2) . . . . ?
C5 P2 C61 C66 50.7(2) . . . . ?
S2 P2 C61 C66 -179.94(18) . . . . ?
C66 C61 C62 C63 -0.8(4) . . . . ?
P2 C61 C62 C63 177.3(2) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C64 C65 C66 C61 -0.1(4) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
P2 C61 C66 C65 -177.4(2) . . . . ?
C61 P2 C71 C76 -15.8(3) . . . . ?
C5 P2 C71 C76 -124.4(2) . . . . ?
S2 P2 C71 C76 110.0(2) . . . . ?
C61 P2 C71 C72 169.9(2) . . . . ?
C5 P2 C71 C72 61.3(2) . . . . ?
S2 P2 C71 C72 -64.3(2) . . . . ?
C76 C71 C72 C73 1.1(4) . . . . ?
P2 C71 C72 C73 175.5(2) . . . . ?
C71 C72 C73 C74 -0.3(5) . . . . ?
C72 C73 C74 C75 -0.9(6) . . . . ?
C73 C74 C75 C76 1.3(6) . . . . ?
C72 C71 C76 C75 -0.7(4) . . . . ?
P2 C71 C76 C75 -175.0(3) . . . . ?
C74 C75 C76 C71 -0.5(5) . . . . ?
C91 P3 C81 C86 14.8(3) . . . . ?
C14 P3 C81 C86 123.7(2) . . . . ?
S3 P3 C81 C86 -110.5(2) . . . . ?
C91 P3 C81 C82 -168.7(2) . . . . ?
C14 P3 C81 C82 -59.9(2) . . . . ?
S3 P3 C81 C82 65.9(2) . . . . ?
C86 C81 C82 C83 -0.7(4) . . . . ?
P3 C81 C82 C83 -177.2(2) . . . . ?
C81 C82 C83 C84 0.8(5) . . . . ?
C82 C83 C84 C85 0.2(5) . . . . ?
C83 C84 C85 C86 -1.3(5) . . . . ?
C82 C81 C86 C85 -0.4(4) . . . . ?
P3 C81 C86 C85 176.0(2) . . . . ?
C84 C85 C86 C81 1.4(5) . . . . ?
C81 P3 C91 C92 -116.1(2) . . . . ?
C14 P3 C91 C92 135.8(2) . . . . ?
S3 P3 C91 C92 6.5(2) . . . . ?
C81 P3 C91 C96 65.6(2) . . . . ?
C14 P3 C91 C96 -42.5(2) . . . . ?
S3 P3 C91 C96 -171.83(18) . . . . ?
C96 C91 C92 C93 1.7(4) . . . . ?
P3 C91 C92 C93 -176.6(2) . . . . ?
C91 C92 C93 C94 -0.7(5) . . . . ?
C92 C93 C94 C95 -0.2(5) . . . . ?
C93 C94 C95 C96 0.0(5) . . . . ?
C94 C95 C96 C91 1.0(4) . . . . ?
C92 C91 C96 C95 -1.9(4) . . . . ?
P3 C91 C96 C95 176.4(2) . . . . ?
C111 P4 C101 C102 74.8(2) . . . . ?
C15 P4 C101 C102 -35.2(2) . . . . ?
S4 P4 C101 C102 -162.33(18) . . . . ?
C111 P4 C101 C106 -99.9(2) . . . . ?
C15 P4 C101 C106 150.09(19) . . . . ?
S4 P4 C101 C106 22.9(2) . . . . ?
C106 C101 C102 C103 2.0(4) . . . . ?
P4 C101 C102 C103 -172.6(2) . . . . ?
C101 C102 C103 C104 -0.7(4) . . . . ?
C102 C103 C104 C105 -1.2(5) . . . . ?
C103 C104 C105 C106 1.8(5) . . . . ?
C104 C105 C106 C101 -0.4(4) . . . . ?
C102 C101 C106 C105 -1.5(4) . . . . ?
P4 C101 C106 C105 173.4(2) . . . . ?
C101 P4 C111 C112 -26.9(3) . . . . ?
C15 P4 C111 C112 89.4(2) . . . . ?
S4 P4 C111 C112 -152.2(2) . . . . ?
C101 P4 C111 C116 156.9(2) . . . . ?
C15 P4 C111 C116 -86.8(2) . . . . ?
S4 P4 C111 C116 31.6(2) . . . . ?
C116 C111 C112 C113 1.6(4) . . . . ?
P4 C111 C112 C113 -174.5(2) . . . . ?
C111 C112 C113 C114 -0.9(5) . . . . ?
C112 C113 C114 C115 0.1(5) . . . . ?
C113 C114 C115 C116 -0.1(5) . . . . ?
C114 C115 C116 C111 0.9(5) . . . . ?
C112 C111 C116 C115 -1.6(4) . . . . ?
P4 C111 C116 C115 174.7(2) . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.067

