# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_004pvmaf17
_database_code_depnum_ccdc_archive 'CCDC 1872780'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2019-02-07 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          'not measured'
_chemical_formula_moiety         '2(C39 H24 B F10 O2 P), C H2 Cl2'
_chemical_formula_sum            'C79 H50 B2 Cl2 F20 O4 P2'
_chemical_formula_weight         1597.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0947(3)
_cell_length_b                   13.8820(3)
_cell_length_c                   15.1063(5)
_cell_angle_alpha                65.599(3)
_cell_angle_beta                 83.197(2)
_cell_angle_gamma                87.446(2)
_cell_volume                     1724.60(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12943
_cell_measurement_theta_min      4.8670
_cell_measurement_theta_max      76.0030

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             810
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.240
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.82937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            23570
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.496
_diffrn_reflns_theta_max         76.162
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7112
_reflns_number_gt                6675
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;
The hydrogen atoms were set at geometric
positions. The exception is the OH group, which was located using 
the difference Fourier map and then refined. 
This resulted with hydrogens at sensible positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.9712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7112
_refine_ls_number_parameters     513
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.045
_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 0.59958(4) 0.22374(3) 0.52868(3) 0.02327(10) Uani 1 1 d . . . . .
F1 F 0.36352(13) 0.40203(10) 0.87419(9) 0.0455(3) Uani 1 1 d . . . . .
F2 F 0.39517(15) 0.55427(10) 0.93438(9) 0.0519(3) Uani 1 1 d . . . . .
F3 F 0.63837(18) 0.68172(10) 0.86757(11) 0.0611(4) Uani 1 1 d . . . . .
F4 F 0.84540(15) 0.65776(9) 0.73331(11) 0.0573(3) Uani 1 1 d . . . . .
F5 F 0.81903(11) 0.50529(8) 0.67319(8) 0.0391(2) Uani 1 1 d . . . . .
F6 F 0.35805(10) 0.15909(7) 0.84561(7) 0.0327(2) Uani 1 1 d . . . . .
F7 F 0.08380(11) 0.15460(9) 0.80790(8) 0.0411(3) Uani 1 1 d . . . . .
F8 F -0.03257(11) 0.32268(9) 0.66503(9) 0.0434(3) Uani 1 1 d . . . . .
F9 F 0.13552(12) 0.49998(9) 0.56047(9) 0.0440(3) Uani 1 1 d . . . . .
F10 F 0.41416(11) 0.50723(7) 0.59684(8) 0.0351(2) Uani 1 1 d . . . . .
O1 O 0.62146(11) 0.14372(8) 0.73241(8) 0.0234(2) Uani 1 1 d . . . . .
O2 O 0.66126(12) 0.37547(8) 0.63548(8) 0.0248(2) Uani 1 1 d D . . . .
C1 C 0.68552(16) 0.09804(11) 0.59964(11) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.75319(18) 0.02921(12) 0.56126(12) 0.0274(3) Uani 1 1 d . . . . .
H2 H 0.751387 0.044237 0.494075 0.033 Uiso 1 1 calc R U . . .
C3 C 0.82311(19) -0.06118(13) 0.62128(13) 0.0310(3) Uani 1 1 d . . . . .
H3 H 0.870609 -0.107219 0.594696 0.037 Uiso 1 1 calc R U . . .
C4 C 0.82407(18) -0.08475(12) 0.71995(12) 0.0284(3) Uani 1 1 d . . . . .
H4 H 0.872247 -0.147009 0.760045 0.034 Uiso 1 1 calc R U . . .
C5 C 0.75568(16) -0.01880(11) 0.76135(11) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.69004(16) 0.07259(11) 0.69885(11) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.73889(17) -0.04373(12) 0.86999(11) 0.0260(3) Uani 1 1 d . . . . .
C8 C 0.73965(16) 0.06074(12) 0.88076(11) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.79207(17) 0.07127(13) 0.95906(11) 0.0275(3) Uani 1 1 d . . . . .
H9 H 0.839495 0.013330 1.005732 0.033 Uiso 1 1 calc R U . . .
C10 C 0.77548(19) 0.16575(13) 0.96932(12) 0.0308(3) Uani 1 1 d . . . . .
H10 H 0.812688 0.172683 1.022579 0.037 Uiso 1 1 calc R U . . .
C11 C 0.70481(17) 0.25049(13) 0.90228(12) 0.0277(3) Uani 1 1 d . . . . .
H11 H 0.692742 0.314064 0.911692 0.033 Uiso 1 1 calc R U . . .
C12 C 0.65087(16) 0.24561(12) 0.82157(11) 0.0229(3) Uani 1 1 d . . . . .
C13 C 0.67369(15) 0.14921(12) 0.81349(11) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.8589(2) -0.11913(14) 0.92255(14) 0.0387(4) Uani 1 1 d . . . . .
H14A H 0.852542 -0.185716 0.915254 0.058 Uiso 1 1 calc R U . . .
H14B H 0.844657 -0.133195 0.992141 0.058 Uiso 1 1 calc R U . . .
H14C H 0.956549 -0.086845 0.893977 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5848(2) -0.09492(13) 0.91447(13) 0.0334(4) Uani 1 1 d . . . . .
H15A H 0.508052 -0.047408 0.879395 0.050 Uiso 1 1 calc R U . . .
H15B H 0.568755 -0.107436 0.983673 0.050 Uiso 1 1 calc R U . . .
H15C H 0.579854 -0.162347 0.908521 0.050 Uiso 1 1 calc R U . . .
C16 C 0.64568(18) 0.23501(12) 0.40401(12) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.7717(2) 0.29237(17) 0.34975(14) 0.0418(4) Uani 1 1 d . . . . .
H17 H 0.827054 0.328455 0.376321 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8167(3) 0.2971(2) 0.25698(16) 0.0585(6) Uani 1 1 d . . . . .
H18 H 0.902934 0.336206 0.220529 0.070 Uiso 1 1 calc R U . . .
C19 C 0.7374(3) 0.24548(19) 0.21740(15) 0.0503(5) Uani 1 1 d . . . . .
H19 H 0.769661 0.248071 0.154293 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6106(2) 0.18987(15) 0.26975(14) 0.0420(4) Uani 1 1 d . . . . .
H20 H 0.554543 0.155310 0.242070 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5650(2) 0.18444(13) 0.36261(13) 0.0338(4) Uani 1 1 d . . . . .
H21 H 0.477907 0.145873 0.398309 0.041 Uiso 1 1 calc R U . . .
C22 C 0.40210(17) 0.19203(12) 0.55164(11) 0.0259(3) Uani 1 1 d . . . . .
C23 C 0.30646(19) 0.27102(14) 0.49942(13) 0.0325(3) Uani 1 1 d . . . . .
H23 H 0.344711 0.338482 0.455059 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1551(2) 0.25117(16) 0.51219(14) 0.0382(4) Uani 1 1 d . . . . .
H24 H 0.090530 0.304590 0.475359 0.046 Uiso 1 1 calc R U . . .
C25 C 0.09841(19) 0.15393(16) 0.57832(15) 0.0394(4) Uani 1 1 d . . . . .
H25 H -0.005057 0.140740 0.587022 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1921(2) 0.07597(15) 0.63172(15) 0.0384(4) Uani 1 1 d . . . . .
H26 H 0.152844 0.009458 0.677602 0.046 Uiso 1 1 calc R U . . .
C27 C 0.34380(19) 0.09459(13) 0.61852(13) 0.0322(3) Uani 1 1 d . . . . .
H27 H 0.407871 0.040647 0.655239 0.039 Uiso 1 1 calc R U . . .
C28 C 0.58587(18) 0.44860(12) 0.76724(12) 0.0266(3) Uani 1 1 d . . . . .
C29 C 0.48292(19) 0.46599(14) 0.83403(13) 0.0324(3) Uani 1 1 d . . . . .
C30 C 0.4977(2) 0.54399(15) 0.86734(14) 0.0392(4) Uani 1 1 d . . . . .
C31 C 0.6198(2) 0.60824(14) 0.83357(15) 0.0420(5) Uani 1 1 d . . . . .
C32 C 0.7248(2) 0.59551(14) 0.76683(15) 0.0393(4) Uani 1 1 d . . . . .
C33 C 0.70631(19) 0.51621(12) 0.73592(13) 0.0304(3) Uani 1 1 d . . . . .
C34 C 0.40315(16) 0.33287(12) 0.72208(11) 0.0240(3) Uani 1 1 d . . . . .
C35 C 0.31083(17) 0.24587(12) 0.77350(11) 0.0258(3) Uani 1 1 d . . . . .
C36 C 0.16565(18) 0.24157(13) 0.75615(13) 0.0303(3) Uani 1 1 d . . . . .
C37 C 0.10667(17) 0.32739(14) 0.68463(13) 0.0325(4) Uani 1 1 d . . . . .
C38 C 0.19240(18) 0.41633(13) 0.63149(13) 0.0317(3) Uani 1 1 d . . . . .
C39 C 0.33666(17) 0.41740(12) 0.65107(12) 0.0272(3) Uani 1 1 d . . . . .
B1 B 0.57208(18) 0.34547(13) 0.74226(12) 0.0217(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9640(3) 0.41153(19) 0.9346(2) 0.1169(8) Uani 0.5 1 d D U P A -1
Cl2 Cl 1.0024(4) 0.56142(19) 1.0190(3) 0.1338(12) Uani 0.5 1 d D U P A -1
C40 C 1.0781(9) 0.4659(7) 0.9873(8) 0.099(2) Uani 0.5 1 d D U P A -1
H40A H 1.110872 0.408131 1.046421 0.119 Uiso 0.5 1 calc R U P A -1
H40B H 1.167494 0.495270 0.940613 0.119 Uiso 0.5 1 calc R U P A -1
H2A H 0.648(5) 0.335(3) 0.608(3) 0.119 Uiso 1 1 d D U . . .
H2B H 0.751(3) 0.382(3) 0.636(3) 0.119 Uiso 1 1 d D 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 C16 1.8228(17) . ?
P1 C1 1.8265(15) . ?
P1 C22 1.8266(16) . ?
F1 C29 1.349(2) . ?
F2 C30 1.342(2) . ?
F3 C31 1.342(2) . ?
F4 C32 1.340(2) . ?
F5 C33 1.359(2) . ?
F6 C35 1.3427(18) . ?
F7 C36 1.3362(19) . ?
F8 C37 1.3446(18) . ?
F9 C38 1.3474(19) . ?
F10 C39 1.3493(18) . ?
O1 C6 1.3802(17) . ?
O1 C13 1.3964(17) . ?
O2 B1 1.612(2) . ?
O2 H2A 0.84(3) . ?
O2 H2B 0.82(3) . ?
C1 C6 1.396(2) . ?
C1 C2 1.396(2) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 C7 1.521(2) . ?
C7 C8 1.525(2) . ?
C7 C14 1.528(2) . ?
C7 C15 1.547(2) . ?
C8 C9 1.389(2) . ?
C8 C13 1.396(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(2) . ?
C12 B1 1.617(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(2) . ?
C16 C21 1.393(2) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.393(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.381(2) . ?
C28 C29 1.382(2) . ?
C28 B1 1.637(2) . ?
C29 C30 1.387(2) . ?
C30 C31 1.366(3) . ?
C31 C32 1.365(3) . ?
C32 C33 1.385(2) . ?
C34 C35 1.388(2) . ?
C34 C39 1.394(2) . ?
C34 B1 1.632(2) . ?
C35 C36 1.385(2) . ?
C36 C37 1.375(2) . ?
C37 C38 1.377(3) . ?
C38 C39 1.381(2) . ?
Cl1 C40 1.744(7) . ?
Cl2 C40 1.682(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 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
C16 P1 C1 101.88(7) . . ?
C16 P1 C22 102.36(7) . . ?
C1 P1 C22 103.53(7) . . ?
C6 O1 C13 116.91(11) . . ?
B1 O2 H2A 116(3) . . ?
B1 O2 H2B 112(3) . . ?
H2A O2 H2B 108(4) . . ?
C6 C1 C2 118.11(14) . . ?
C6 C1 P1 116.72(11) . . ?
C2 C1 P1 125.07(12) . . ?
C3 C2 C1 119.99(15) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.40(15) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 121.31(14) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 116.93(14) . . ?
C6 C5 C7 118.24(13) . . ?
C4 C5 C7 124.68(14) . . ?
O1 C6 C5 121.38(13) . . ?
O1 C6 C1 115.39(13) . . ?
C5 C6 C1 123.22(14) . . ?
C5 C7 C8 107.89(12) . . ?
C5 C7 C14 111.82(13) . . ?
C8 C7 C14 112.29(13) . . ?
C5 C7 C15 108.00(12) . . ?
C8 C7 C15 107.10(13) . . ?
C14 C7 C15 109.54(14) . . ?
C9 C8 C13 117.28(14) . . ?
C9 C8 C7 123.43(13) . . ?
C13 C8 C7 119.07(13) . . ?
C10 C9 C8 120.25(14) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.39(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 122.31(14) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 114.91(13) . . ?
C11 C12 B1 122.12(13) . . ?
C13 C12 B1 122.95(13) . . ?
C8 C13 O1 119.74(13) . . ?
C8 C13 C12 124.80(13) . . ?
O1 C13 C12 115.44(12) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.68(16) . . ?
C17 C16 P1 118.29(13) . . ?
C21 C16 P1 122.94(13) . . ?
C18 C17 C16 120.28(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.77(19) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.11(18) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.60(18) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 119.24(15) . . ?
C27 C22 P1 123.46(12) . . ?
C23 C22 P1 117.30(12) . . ?
C24 C23 C22 120.09(17) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.22(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.03(16) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.17(17) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.23(16) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C33 C28 C29 114.00(15) . . ?
C33 C28 B1 124.67(14) . . ?
C29 C28 B1 120.78(14) . . ?
F1 C29 C28 120.02(15) . . ?
F1 C29 C30 116.29(16) . . ?
C28 C29 C30 123.61(17) . . ?
F2 C30 C31 120.22(16) . . ?
F2 C30 C29 120.25(19) . . ?
C31 C30 C29 119.50(18) . . ?
F3 C31 C32 120.11(19) . . ?
F3 C31 C30 120.25(19) . . ?
C32 C31 C30 119.62(16) . . ?
F4 C32 C31 120.25(16) . . ?
F4 C32 C33 120.66(18) . . ?
C31 C32 C33 119.07(18) . . ?
F5 C33 C28 120.29(14) . . ?
F5 C33 C32 115.49(16) . . ?
C28 C33 C32 124.19(17) . . ?
C35 C34 C39 114.12(14) . . ?
C35 C34 B1 126.22(13) . . ?
C39 C34 B1 119.55(13) . . ?
F6 C35 C36 115.18(14) . . ?
F6 C35 C34 121.12(13) . . ?
C36 C35 C34 123.70(15) . . ?
F7 C36 C37 120.23(14) . . ?
F7 C36 C35 120.37(15) . . ?
C37 C36 C35 119.40(15) . . ?
F8 C37 C36 119.84(16) . . ?
F8 C37 C38 120.46(16) . . ?
C36 C37 C38 119.66(15) . . ?
F9 C38 C37 119.78(15) . . ?
F9 C38 C39 121.10(15) . . ?
C37 C38 C39 119.11(15) . . ?
F10 C39 C38 116.08(14) . . ?
F10 C39 C34 119.93(14) . . ?
C38 C39 C34 124.00(15) . . ?
O2 B1 C12 109.21(11) . . ?
O2 B1 C34 101.70(11) . . ?
C12 B1 C34 119.28(12) . . ?
O2 B1 C28 106.14(12) . . ?
C12 B1 C28 109.01(12) . . ?
C34 B1 C28 110.55(12) . . ?
Cl2 C40 Cl1 116.0(6) . . ?
Cl2 C40 H40A 108.3 . . ?
Cl1 C40 H40A 108.3 . . ?
Cl2 C40 H40B 108.3 . . ?
Cl1 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?

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
C16 P1 C1 C6 170.66(11) . . . . ?
C22 P1 C1 C6 -83.34(12) . . . . ?
C16 P1 C1 C2 -5.74(15) . . . . ?
C22 P1 C1 C2 100.26(14) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
P1 C1 C2 C3 175.97(12) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 C7 173.95(15) . . . . ?
C13 O1 C6 C5 28.13(19) . . . . ?
C13 O1 C6 C1 -153.19(13) . . . . ?
C4 C5 C6 O1 -179.05(13) . . . . ?
C7 C5 C6 O1 5.1(2) . . . . ?
C4 C5 C6 C1 2.4(2) . . . . ?
C7 C5 C6 C1 -173.43(14) . . . . ?
C2 C1 C6 O1 179.91(13) . . . . ?
P1 C1 C6 O1 3.25(17) . . . . ?
C2 C1 C6 C5 -1.4(2) . . . . ?
P1 C1 C6 C5 -178.09(11) . . . . ?
C6 C5 C7 C8 -34.82(18) . . . . ?
C4 C5 C7 C8 149.73(15) . . . . ?
C6 C5 C7 C14 -158.78(14) . . . . ?
C4 C5 C7 C14 25.8(2) . . . . ?
C6 C5 C7 C15 80.63(16) . . . . ?
C4 C5 C7 C15 -94.82(18) . . . . ?
C5 C7 C8 C9 -149.99(15) . . . . ?
C14 C7 C8 C9 -26.3(2) . . . . ?
C15 C7 C8 C9 93.97(17) . . . . ?
C5 C7 C8 C13 35.49(18) . . . . ?
C14 C7 C8 C13 159.16(15) . . . . ?
C15 C7 C8 C13 -80.55(17) . . . . ?
C13 C8 C9 C10 1.3(2) . . . . ?
C7 C8 C9 C10 -173.33(15) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 B1 -178.51(15) . . . . ?
C9 C8 C13 O1 178.84(13) . . . . ?
C7 C8 C13 O1 -6.3(2) . . . . ?
C9 C8 C13 C12 -3.0(2) . . . . ?
C7 C8 C13 C12 171.88(14) . . . . ?
C6 O1 C13 C8 -27.31(19) . . . . ?
C6 O1 C13 C12 154.34(13) . . . . ?
C11 C12 C13 C8 2.4(2) . . . . ?
B1 C12 C13 C8 -179.25(14) . . . . ?
C11 C12 C13 O1 -179.39(13) . . . . ?
B1 C12 C13 O1 -1.0(2) . . . . ?
C1 P1 C16 C17 -94.52(15) . . . . ?
C22 P1 C16 C17 158.57(14) . . . . ?
C1 P1 C16 C21 82.10(15) . . . . ?
C22 P1 C16 C21 -24.81(15) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
P1 C16 C17 C18 175.61(18) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 1.0(3) . . . . ?
P1 C16 C21 C20 -175.66(13) . . . . ?
C16 P1 C22 C27 112.14(14) . . . . ?
C1 P1 C22 C27 6.51(15) . . . . ?
C16 P1 C22 C23 -68.54(14) . . . . ?
C1 P1 C22 C23 -174.17(12) . . . . ?
C27 C22 C23 C24 -1.9(2) . . . . ?
P1 C22 C23 C24 178.76(13) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
C23 C22 C27 C26 1.0(2) . . . . ?
P1 C22 C27 C26 -179.66(13) . . . . ?
C33 C28 C29 F1 -176.71(14) . . . . ?
B1 C28 C29 F1 -4.8(2) . . . . ?
C33 C28 C29 C30 0.0(2) . . . . ?
B1 C28 C29 C30 171.84(15) . . . . ?
F1 C29 C30 F2 -1.3(2) . . . . ?
C28 C29 C30 F2 -178.11(15) . . . . ?
F1 C29 C30 C31 176.71(15) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
F2 C30 C31 F3 0.3(3) . . . . ?
C29 C30 C31 F3 -177.72(16) . . . . ?
F2 C30 C31 C32 178.67(16) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
F3 C31 C32 F4 -1.4(3) . . . . ?
C30 C31 C32 F4 -179.79(16) . . . . ?
F3 C31 C32 C33 177.30(16) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C29 C28 C33 F5 177.34(14) . . . . ?
B1 C28 C33 F5 5.8(2) . . . . ?
C29 C28 C33 C32 -0.4(2) . . . . ?
B1 C28 C33 C32 -171.93(15) . . . . ?
F4 C32 C33 F5 1.8(2) . . . . ?
C31 C32 C33 F5 -176.87(15) . . . . ?
F4 C32 C33 C28 179.71(16) . . . . ?
C31 C32 C33 C28 1.0(3) . . . . ?
C39 C34 C35 F6 -178.65(13) . . . . ?
B1 C34 C35 F6 -2.5(2) . . . . ?
C39 C34 C35 C36 0.6(2) . . . . ?
B1 C34 C35 C36 176.77(15) . . . . ?
F6 C35 C36 F7 -1.4(2) . . . . ?
C34 C35 C36 F7 179.26(14) . . . . ?
F6 C35 C36 C37 179.03(14) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
F7 C36 C37 F8 -1.7(2) . . . . ?
C35 C36 C37 F8 177.79(15) . . . . ?
F7 C36 C37 C38 -179.67(15) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
F8 C37 C38 F9 1.2(3) . . . . ?
C36 C37 C38 F9 179.09(15) . . . . ?
F8 C37 C38 C39 -177.77(15) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
F9 C38 C39 F10 1.5(2) . . . . ?
C37 C38 C39 F10 -179.55(15) . . . . ?
F9 C38 C39 C34 -178.67(15) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C35 C34 C39 F10 179.18(14) . . . . ?
B1 C34 C39 F10 2.7(2) . . . . ?
C35 C34 C39 C38 -0.6(2) . . . . ?
B1 C34 C39 C38 -177.04(15) . . . . ?
C11 C12 B1 O2 121.81(15) . . . . ?
C13 C12 B1 O2 -56.47(18) . . . . ?
C11 C12 B1 C34 -121.97(16) . . . . ?
C13 C12 B1 C34 59.7(2) . . . . ?
C11 C12 B1 C28 6.3(2) . . . . ?
C13 C12 B1 C28 -172.02(14) . . . . ?
C35 C34 B1 O2 126.60(15) . . . . ?
C39 C34 B1 O2 -57.43(16) . . . . ?
C35 C34 B1 C12 6.5(2) . . . . ?
C39 C34 B1 C12 -177.53(13) . . . . ?
C35 C34 B1 C28 -121.01(16) . . . . ?
C39 C34 B1 C28 54.95(18) . . . . ?
C33 C28 B1 O2 -32.27(19) . . . . ?
C29 C28 B1 O2 156.77(13) . . . . ?
C33 C28 B1 C12 85.26(18) . . . . ?
C29 C28 B1 C12 -85.71(17) . . . . ?
C33 C28 B1 C34 -141.78(15) . . . . ?
C29 C28 B1 C34 47.26(19) . . . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_023pvmaf17
_database_code_depnum_ccdc_archive 'CCDC 1872781'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2019-02-07 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          'not measured'
_chemical_formula_moiety         'C40 H26 B F10 O2 P'
_chemical_formula_sum            'C40 H26 B F10 O2 P'
_chemical_formula_weight         770.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.3306(2)
_cell_length_b                   12.8470(3)
_cell_length_c                   12.9284(3)
_cell_angle_alpha                100.460(2)
_cell_angle_beta                 109.362(2)
_cell_angle_gamma                96.080(2)
_cell_volume                     1717.76(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23657
_cell_measurement_theta_min      3.5070
_cell_measurement_theta_max      76.1310

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.528
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.66141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            39196
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.556
_diffrn_reflns_theta_max         76.158
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7145
_reflns_number_gt                6747
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;
The hydrogen atoms were set at geometric
positions. The exception is the OH group, which was located using 
the difference Fourier map and then refined. 
This resulted with hydrogens at sensible positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.6141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7145
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.28839(3) 0.47390(2) 0.69443(2) 0.01780(8) Uani 1 1 d . . . . .
F1 F 0.28977(7) 0.08669(6) 0.66481(6) 0.02953(17) Uani 1 1 d . . . . .
F2 F 0.10120(8) 0.05160(7) 0.73905(9) 0.0424(2) Uani 1 1 d . . . . .
F3 F 0.10713(9) 0.17344(8) 0.93728(9) 0.0448(2) Uani 1 1 d . . . . .
F4 F 0.30544(9) 0.33761(8) 1.05650(7) 0.0419(2) Uani 1 1 d . . . . .
F5 F 0.49599(8) 0.37706(6) 0.98312(6) 0.03079(17) Uani 1 1 d . . . . .
F6 F 0.78479(7) 0.40579(6) 0.93184(6) 0.02818(16) Uani 1 1 d . . . . .
F7 F 0.97348(8) 0.34409(8) 1.07724(7) 0.0392(2) Uani 1 1 d . . . . .
F8 F 0.95040(9) 0.14002(8) 1.10929(7) 0.0424(2) Uani 1 1 d . . . . .
F9 F 0.72619(9) 0.00016(7) 0.99435(7) 0.0389(2) Uani 1 1 d . . . . .
F10 F 0.53678(8) 0.05797(6) 0.84195(7) 0.03056(17) Uani 1 1 d . . . . .
O1 O 0.33159(8) 0.27623(6) 0.58228(6) 0.01819(16) Uani 1 1 d . . . . .
O2 O 0.54267(8) 0.38679(6) 0.79023(7) 0.01825(16) Uani 1 1 d . . . . .
C1 C 0.24986(11) 0.43203(9) 0.54253(10) 0.0191(2) Uani 1 1 d . . . . .
C2 C 0.19493(12) 0.49107(10) 0.46381(10) 0.0228(2) Uani 1 1 d . . . . .
H2A H 0.174937 0.559006 0.488295 0.027 Uiso 1 1 calc R U . . .
C3 C 0.16962(12) 0.45063(10) 0.35010(11) 0.0246(2) Uani 1 1 d . . . . .
H3 H 0.131434 0.490809 0.297083 0.029 Uiso 1 1 calc R U . . .
C4 C 0.19960(11) 0.35181(10) 0.31293(10) 0.0221(2) Uani 1 1 d . . . . .
H4 H 0.182028 0.325456 0.234812 0.026 Uiso 1 1 calc R U . . .
C5 C 0.25504(11) 0.29104(9) 0.38883(10) 0.0190(2) Uani 1 1 d . . . . .
C6 C 0.27877(10) 0.33316(9) 0.50238(9) 0.0177(2) Uani 1 1 d . . . . .
C7 C 0.28638(11) 0.18026(9) 0.35669(9) 0.0203(2) Uani 1 1 d . . . . .
C8 C 0.40859(11) 0.17405(9) 0.45040(9) 0.0181(2) Uani 1 1 d . . . . .
C9 C 0.50603(11) 0.12365(9) 0.43382(10) 0.0212(2) Uani 1 1 d . . . . .
H9 H 0.503465 0.096858 0.359468 0.025 Uiso 1 1 calc R U . . .
C10 C 0.60673(11) 0.11240(10) 0.52527(10) 0.0221(2) Uani 1 1 d . . . . .
H10 H 0.673533 0.079025 0.513371 0.026 Uiso 1 1 calc R U . . .
C11 C 0.61025(11) 0.14981(9) 0.63432(10) 0.0194(2) Uani 1 1 d . . . . .
H11 H 0.677820 0.138140 0.695663 0.023 Uiso 1 1 calc R U . . .
C12 C 0.51723(11) 0.20422(9) 0.65670(9) 0.0171(2) Uani 1 1 d . . . . .
C13 C 0.42086(10) 0.21620(9) 0.56132(9) 0.0168(2) Uani 1 1 d . . . . .
C14 C 0.29830(13) 0.15899(12) 0.24074(10) 0.0293(3) Uani 1 1 d . . . . .
H14A H 0.216753 0.160588 0.183279 0.044 Uiso 1 1 calc R U . . .
H14B H 0.321776 0.088185 0.224738 0.044 Uiso 1 1 calc R U . . .
H14C H 0.364010 0.214548 0.239813 0.044 Uiso 1 1 calc R U . . .
C15 C 0.17844(12) 0.09480(10) 0.35528(11) 0.0264(3) Uani 1 1 d . . . . .
H15A H 0.098186 0.099851 0.298220 0.040 Uiso 1 1 calc R U . . .
H15B H 0.170368 0.107551 0.429508 0.040 Uiso 1 1 calc R U . . .
H15C H 0.198420 0.022883 0.337225 0.040 Uiso 1 1 calc R U . . .
C16 C 0.27328(12) 0.61528(9) 0.71805(10) 0.0207(2) Uani 1 1 d . . . . .
C17 C 0.38439(13) 0.69110(10) 0.77477(11) 0.0273(3) Uani 1 1 d . . . . .
H17 H 0.463736 0.667998 0.801121 0.033 Uiso 1 1 calc R U . . .
C18 C 0.37984(15) 0.80033(11) 0.79304(14) 0.0365(3) Uani 1 1 d . . . . .
H18 H 0.455844 0.851664 0.832311 0.044 Uiso 1 1 calc R U . . .
C19 C 0.26471(17) 0.83430(11) 0.75406(13) 0.0375(3) Uani 1 1 d . . . . .
H19 H 0.261841 0.909007 0.765238 0.045 Uiso 1 1 calc R U . . .
C20 C 0.15350(15) 0.75949(12) 0.69872(12) 0.0348(3) Uani 1 1 d . . . . .
H20 H 0.074459 0.783075 0.672400 0.042 Uiso 1 1 calc R U . . .
C21 C 0.15710(13) 0.65028(11) 0.68158(11) 0.0274(3) Uani 1 1 d . . . . .
H21 H 0.080416 0.599266 0.644981 0.033 Uiso 1 1 calc R U . . .
C22 C 0.14840(11) 0.40810(9) 0.71330(10) 0.0203(2) Uani 1 1 d . . . . .
C23 C 0.05558(13) 0.32814(11) 0.63028(11) 0.0280(3) Uani 1 1 d . . . . .
H23 H 0.061429 0.306911 0.558077 0.034 Uiso 1 1 calc R U . . .
C24 C -0.04577(13) 0.27925(12) 0.65287(13) 0.0341(3) Uani 1 1 d . . . . .
H24 H -0.109036 0.224735 0.595969 0.041 Uiso 1 1 calc R U . . .
C25 C -0.05484(13) 0.30968(11) 0.75786(13) 0.0319(3) Uani 1 1 d . . . . .
H25 H -0.124139 0.275931 0.772927 0.038 Uiso 1 1 calc R U . . .
C26 C 0.03710(13) 0.38935(11) 0.84109(12) 0.0294(3) Uani 1 1 d . . . . .
H26 H 0.030434 0.410797 0.912939 0.035 Uiso 1 1 calc R U . . .
C27 C 0.13872(12) 0.43762(10) 0.81920(11) 0.0250(2) Uani 1 1 d . . . . .
H27 H 0.202427 0.491299 0.876770 0.030 Uiso 1 1 calc R U . . .
C28 C 0.40230(11) 0.23582(9) 0.81831(10) 0.0191(2) Uani 1 1 d . . . . .
C29 C 0.29813(12) 0.15354(10) 0.76118(10) 0.0226(2) Uani 1 1 d . . . . .
C30 C 0.19922(12) 0.13223(11) 0.79912(12) 0.0290(3) Uani 1 1 d . . . . .
C31 C 0.20178(13) 0.19341(12) 0.89910(13) 0.0311(3) Uani 1 1 d . . . . .
C32 C 0.30274(13) 0.27549(11) 0.95951(11) 0.0287(3) Uani 1 1 d . . . . .
C33 C 0.39979(12) 0.29504(10) 0.91897(10) 0.0231(2) Uani 1 1 d . . . . .
C34 C 0.64935(11) 0.23517(9) 0.87860(9) 0.0188(2) Uani 1 1 d . . . . .
C35 C 0.76388(12) 0.30339(10) 0.94276(10) 0.0219(2) Uani 1 1 d . . . . .
C36 C 0.86472(12) 0.27323(11) 1.01955(10) 0.0272(3) Uani 1 1 d . . . . .
C37 C 0.85354(13) 0.17073(12) 1.03602(10) 0.0297(3) Uani 1 1 d . . . . .
C38 C 0.74077(14) 0.09972(11) 0.97658(10) 0.0276(3) Uani 1 1 d . . . . .
C39 C 0.64330(12) 0.13271(10) 0.89983(10) 0.0229(2) Uani 1 1 d . . . . .
C40 C 0.61207(12) 0.43740(10) 0.72998(11) 0.0251(2) Uani 1 1 d . . . . .
H40A H 0.680231 0.398173 0.724632 0.038 Uiso 1 1 calc R U . . .
H40B H 0.648874 0.512182 0.770787 0.038 Uiso 1 1 calc R U . . .
H40C H 0.553723 0.435836 0.654075 0.038 Uiso 1 1 calc R U . . .
H2 H 0.4679(17) 0.4108(13) 0.7744(14) 0.030 Uiso 1 1 d . U . . .
B1 B 0.52616(12) 0.26031(10) 0.78203(10) 0.0169(2) 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 C16 1.8222(12) . ?
P1 C1 1.8261(12) . ?
P1 C22 1.8269(12) . ?
F1 C29 1.3472(14) . ?
F2 C30 1.3424(16) . ?
F3 C31 1.3410(15) . ?
F4 C32 1.3476(16) . ?
F5 C33 1.3514(15) . ?
F6 C35 1.3528(14) . ?
F7 C36 1.3454(15) . ?
F8 C37 1.3400(14) . ?
F9 C38 1.3428(15) . ?
F10 C39 1.3541(15) . ?
O1 C6 1.3847(13) . ?
O1 C13 1.4009(13) . ?
O2 C40 1.4593(14) . ?
O2 B1 1.5958(14) . ?
O2 H2 0.905(18) . ?
C1 C6 1.3970(16) . ?
C1 C2 1.3996(16) . ?
C2 C3 1.3874(18) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3914(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3930(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3925(16) . ?
C5 C7 1.5213(16) . ?
C7 C14 1.5275(16) . ?
C7 C8 1.5289(15) . ?
C7 C15 1.5476(17) . ?
C8 C13 1.3925(15) . ?
C8 C9 1.3936(16) . ?
C9 C10 1.3868(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3902(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.4028(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.3958(16) . ?
C12 B1 1.6146(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3929(18) . ?
C16 C21 1.3958(17) . ?
C17 C18 1.3896(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3872(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.3913(17) . ?
C22 C27 1.3965(17) . ?
C23 C24 1.3910(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3852(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.3893(17) . ?
C28 C33 1.3938(17) . ?
C28 B1 1.6386(17) . ?
C29 C30 1.3856(18) . ?
C30 C31 1.375(2) . ?
C31 C32 1.372(2) . ?
C32 C33 1.3851(18) . ?
C34 C35 1.3863(17) . ?
C34 C39 1.3918(17) . ?
C34 B1 1.6425(16) . ?
C35 C36 1.3866(18) . ?
C36 C37 1.371(2) . ?
C37 C38 1.379(2) . ?
C38 C39 1.3817(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 P1 C1 104.23(5) . . ?
C16 P1 C22 103.17(5) . . ?
C1 P1 C22 102.75(5) . . ?
C6 O1 C13 115.42(8) . . ?
C40 O2 B1 121.33(9) . . ?
C40 O2 H2 106.4(11) . . ?
B1 O2 H2 112.7(11) . . ?
C6 C1 C2 117.69(11) . . ?
C6 C1 P1 116.91(9) . . ?
C2 C1 P1 125.40(9) . . ?
C3 C2 C1 120.17(11) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.65(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.83(11) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.36(11) . . ?
C6 C5 C7 117.56(10) . . ?
C4 C5 C7 125.02(10) . . ?
O1 C6 C5 120.49(10) . . ?
O1 C6 C1 116.22(10) . . ?
C5 C6 C1 123.29(10) . . ?
C5 C7 C14 112.19(10) . . ?
C5 C7 C8 106.71(9) . . ?
C14 C7 C8 112.50(10) . . ?
C5 C7 C15 108.29(10) . . ?
C14 C7 C15 108.86(10) . . ?
C8 C7 C15 108.13(9) . . ?
C13 C8 C9 117.09(10) . . ?
C13 C8 C7 117.89(10) . . ?
C9 C8 C7 124.91(10) . . ?
C10 C9 C8 120.35(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.22(11) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 122.13(11) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 114.82(10) . . ?
C13 C12 B1 121.33(10) . . ?
C11 C12 B1 123.55(10) . . ?
C8 C13 C12 125.16(10) . . ?
C8 C13 O1 119.25(10) . . ?
C12 C13 O1 115.58(9) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.21(11) . . ?
C17 C16 P1 117.48(9) . . ?
C21 C16 P1 123.30(10) . . ?
C18 C17 C16 120.37(13) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.99(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.06(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.26(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.06(13) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 119.13(11) . . ?
C23 C22 P1 123.67(9) . . ?
C27 C22 P1 117.13(9) . . ?
C24 C23 C22 120.07(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.28(13) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.07(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.82(12) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 120.62(12) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C33 113.94(11) . . ?
C29 C28 B1 125.86(10) . . ?
C33 C28 B1 120.02(10) . . ?
F1 C29 C30 115.64(11) . . ?
F1 C29 C28 120.75(11) . . ?
C30 C29 C28 123.59(12) . . ?
F2 C30 C31 119.80(12) . . ?
F2 C30 C29 120.28(13) . . ?
C31 C30 C29 119.92(12) . . ?
F3 C31 C32 120.31(13) . . ?
F3 C31 C30 120.64(14) . . ?
C32 C31 C30 119.05(12) . . ?
F4 C32 C31 119.79(12) . . ?
F4 C32 C33 120.59(13) . . ?
C31 C32 C33 119.60(12) . . ?
F5 C33 C32 116.20(11) . . ?
F5 C33 C28 119.92(11) . . ?
C32 C33 C28 123.89(12) . . ?
C35 C34 C39 113.60(11) . . ?
C35 C34 B1 128.19(10) . . ?
C39 C34 B1 118.20(10) . . ?
F6 C35 C34 120.81(10) . . ?
F6 C35 C36 115.26(11) . . ?
C34 C35 C36 123.92(12) . . ?
F7 C36 C37 120.08(12) . . ?
F7 C36 C35 120.12(12) . . ?
C37 C36 C35 119.79(12) . . ?
F8 C37 C36 120.56(13) . . ?
F8 C37 C38 120.39(13) . . ?
C36 C37 C38 119.06(12) . . ?
F9 C38 C37 120.04(12) . . ?
F9 C38 C39 120.73(13) . . ?
C37 C38 C39 119.23(12) . . ?
F10 C39 C38 116.13(11) . . ?
F10 C39 C34 119.49(10) . . ?
C38 C39 C34 124.37(12) . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 B1 C12 106.54(9) . . ?
O2 B1 C28 103.00(8) . . ?
C12 B1 C28 118.72(9) . . ?
O2 B1 C34 109.01(9) . . ?
C12 B1 C34 111.42(9) . . ?
C28 B1 C34 107.53(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
C16 P1 C1 C6 167.17(9) . . . . ?
C22 P1 C1 C6 -85.47(10) . . . . ?
C16 P1 C1 C2 -12.32(12) . . . . ?
C22 P1 C1 C2 95.04(11) . . . . ?
C6 C1 C2 C3 0.71(17) . . . . ?
P1 C1 C2 C3 -179.80(9) . . . . ?
C1 C2 C3 C4 -0.72(19) . . . . ?
C2 C3 C4 C5 0.32(19) . . . . ?
C3 C4 C5 C6 0.05(17) . . . . ?
C3 C4 C5 C7 177.30(11) . . . . ?
C13 O1 C6 C5 35.24(14) . . . . ?
C13 O1 C6 C1 -145.81(10) . . . . ?
C4 C5 C6 O1 178.83(10) . . . . ?
C7 C5 C6 O1 1.38(16) . . . . ?
C4 C5 C6 C1 -0.04(17) . . . . ?
C7 C5 C6 C1 -177.49(10) . . . . ?
C2 C1 C6 O1 -179.25(10) . . . . ?
P1 C1 C6 O1 1.21(14) . . . . ?
C2 C1 C6 C5 -0.34(17) . . . . ?
P1 C1 C6 C5 -179.87(9) . . . . ?
C6 C5 C7 C14 -161.15(11) . . . . ?
C4 C5 C7 C14 21.61(16) . . . . ?
C6 C5 C7 C8 -37.51(13) . . . . ?
C4 C5 C7 C8 145.25(11) . . . . ?
C6 C5 C7 C15 78.68(12) . . . . ?
C4 C5 C7 C15 -98.55(13) . . . . ?
C5 C7 C8 C13 41.66(13) . . . . ?
C14 C7 C8 C13 165.10(11) . . . . ?
C15 C7 C8 C13 -74.65(13) . . . . ?
C5 C7 C8 C9 -142.31(11) . . . . ?
C14 C7 C8 C9 -18.86(16) . . . . ?
C15 C7 C8 C9 101.39(13) . . . . ?
C13 C8 C9 C10 3.03(17) . . . . ?
C7 C8 C9 C10 -173.04(11) . . . . ?
C8 C9 C10 C11 1.04(18) . . . . ?
C9 C10 C11 C12 -3.11(18) . . . . ?
C10 C11 C12 C13 0.88(16) . . . . ?
C10 C11 C12 B1 -172.95(11) . . . . ?
C9 C8 C13 C12 -5.57(17) . . . . ?
C7 C8 C13 C12 170.79(11) . . . . ?
C9 C8 C13 O1 174.15(10) . . . . ?
C7 C8 C13 O1 -9.50(15) . . . . ?
C11 C12 C13 C8 3.59(16) . . . . ?
B1 C12 C13 C8 177.57(10) . . . . ?
C11 C12 C13 O1 -176.13(9) . . . . ?
B1 C12 C13 O1 -2.15(15) . . . . ?
C6 O1 C13 C8 -30.72(14) . . . . ?
C6 O1 C13 C12 149.03(10) . . . . ?
C1 P1 C16 C17 -110.44(10) . . . . ?
C22 P1 C16 C17 142.51(10) . . . . ?
C1 P1 C16 C21 69.08(12) . . . . ?
C22 P1 C16 C21 -37.97(12) . . . . ?
C21 C16 C17 C18 -1.14(19) . . . . ?
P1 C16 C17 C18 178.39(11) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C17 C18 C19 C20 1.3(2) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C19 C20 C21 C16 -1.3(2) . . . . ?
C17 C16 C21 C20 2.05(19) . . . . ?
P1 C16 C21 C20 -177.46(10) . . . . ?
C16 P1 C22 C23 120.83(11) . . . . ?
C1 P1 C22 C23 12.67(12) . . . . ?
C16 P1 C22 C27 -62.02(10) . . . . ?
C1 P1 C22 C27 -170.19(9) . . . . ?
C27 C22 C23 C24 0.51(19) . . . . ?
P1 C22 C23 C24 177.60(11) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C25 C26 C27 -0.7(2) . . . . ?
C25 C26 C27 C22 1.12(19) . . . . ?
C23 C22 C27 C26 -1.04(18) . . . . ?
P1 C22 C27 C26 -178.32(10) . . . . ?
C33 C28 C29 F1 -177.34(10) . . . . ?
B1 C28 C29 F1 -2.17(18) . . . . ?
C33 C28 C29 C30 0.77(17) . . . . ?
B1 C28 C29 C30 175.95(11) . . . . ?
F1 C29 C30 F2 -2.14(17) . . . . ?
C28 C29 C30 F2 179.66(11) . . . . ?
F1 C29 C30 C31 177.42(11) . . . . ?
C28 C29 C30 C31 -0.78(19) . . . . ?
F2 C30 C31 F3 -0.08(19) . . . . ?
C29 C30 C31 F3 -179.64(11) . . . . ?
F2 C30 C31 C32 179.95(12) . . . . ?
C29 C30 C31 C32 0.39(19) . . . . ?
F3 C31 C32 F4 -1.32(19) . . . . ?
C30 C31 C32 F4 178.65(12) . . . . ?
F3 C31 C32 C33 179.95(11) . . . . ?
C30 C31 C32 C33 -0.08(19) . . . . ?
F4 C32 C33 F5 1.36(18) . . . . ?
C31 C32 C33 F5 -179.92(11) . . . . ?
F4 C32 C33 C28 -178.59(11) . . . . ?
C31 C32 C33 C28 0.1(2) . . . . ?
C29 C28 C33 F5 179.60(10) . . . . ?
B1 C28 C33 F5 4.12(16) . . . . ?
C29 C28 C33 C32 -0.44(18) . . . . ?
B1 C28 C33 C32 -175.93(11) . . . . ?
C39 C34 C35 F6 179.87(10) . . . . ?
B1 C34 C35 F6 1.36(18) . . . . ?
C39 C34 C35 C36 1.18(17) . . . . ?
B1 C34 C35 C36 -177.33(11) . . . . ?
F6 C35 C36 F7 0.22(17) . . . . ?
C34 C35 C36 F7 178.98(11) . . . . ?
F6 C35 C36 C37 -179.39(11) . . . . ?
C34 C35 C36 C37 -0.63(19) . . . . ?
F7 C36 C37 F8 -0.11(19) . . . . ?
C35 C36 C37 F8 179.50(11) . . . . ?
F7 C36 C37 C38 179.50(11) . . . . ?
C35 C36 C37 C38 -0.89(19) . . . . ?
F8 C37 C38 F9 1.97(19) . . . . ?
C36 C37 C38 F9 -177.64(11) . . . . ?
F8 C37 C38 C39 -178.67(11) . . . . ?
C36 C37 C38 C39 1.72(19) . . . . ?
F9 C38 C39 F10 -2.61(17) . . . . ?
C37 C38 C39 F10 178.04(11) . . . . ?
F9 C38 C39 C34 178.21(11) . . . . ?
C37 C38 C39 C34 -1.15(19) . . . . ?
C35 C34 C39 F10 -179.45(10) . . . . ?
B1 C34 C39 F10 -0.77(16) . . . . ?
C35 C34 C39 C38 -0.29(17) . . . . ?
B1 C34 C39 C38 178.39(11) . . . . ?
C40 O2 B1 C12 -33.13(13) . . . . ?
C40 O2 B1 C28 -158.80(9) . . . . ?
C40 O2 B1 C34 87.22(12) . . . . ?
C13 C12 B1 O2 -60.23(13) . . . . ?
C11 C12 B1 O2 113.21(11) . . . . ?
C13 C12 B1 C28 55.27(14) . . . . ?
C11 C12 B1 C28 -131.29(11) . . . . ?
C13 C12 B1 C34 -179.02(10) . . . . ?
C11 C12 B1 C34 -5.57(15) . . . . ?
C29 C28 B1 O2 132.15(11) . . . . ?
C33 C28 B1 O2 -52.95(13) . . . . ?
C29 C28 B1 C12 14.77(16) . . . . ?
C33 C28 B1 C12 -170.32(10) . . . . ?
C29 C28 B1 C34 -112.80(12) . . . . ?
C33 C28 B1 C34 62.11(13) . . . . ?
C35 C34 B1 O2 -13.11(15) . . . . ?
C39 C34 B1 O2 168.44(10) . . . . ?
C35 C34 B1 C12 104.20(13) . . . . ?
C39 C34 B1 C12 -74.26(13) . . . . ?
C35 C34 B1 C28 -124.11(12) . . . . ?
C39 C34 B1 C28 57.44(13) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.310
_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_138pvmaf18
_database_code_depnum_ccdc_archive 'CCDC 1872783'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C49 H36 B F10 O2 P, C H2 Cl2'
_chemical_formula_sum            'C50 H38 B Cl2 F10 O2 P'
_chemical_formula_weight         973.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3598(4)
_cell_length_b                   13.0701(3)
_cell_length_c                   16.0255(4)
_cell_angle_alpha                68.699(2)
_cell_angle_beta                 86.559(2)
_cell_angle_gamma                68.714(3)
_cell_volume                     2239.71(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16895
_cell_measurement_theta_min      4.5860
_cell_measurement_theta_max      76.1230

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    2.367
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.70433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            27591
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.851
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9123
_reflns_number_gt                8422
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;
The hydrogen atoms were set at geometric
positions. The exception is the PH group, which was located using 
the difference Fourier map and then refined. 
This resulted with hydrogens at sensible positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+0.7128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9123
_refine_ls_number_parameters     632
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_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 0.66363(3) 0.46243(3) 0.79708(2) 0.02136(8) Uani 1 1 d . . . . .
H1 H 0.5548(14) 0.5168(14) 0.8004(11) 0.028(4) Uiso 1 1 d . . . . .
F1 F 0.23529(7) 1.00849(7) 0.64201(5) 0.03305(18) Uani 1 1 d . . . . .
F2 F 0.02453(9) 1.15448(7) 0.65283(6) 0.0438(2) Uani 1 1 d . . . . .
F3 F -0.11911(9) 1.07445(9) 0.77232(8) 0.0546(3) Uani 1 1 d . . . . .
F4 F -0.04428(9) 0.84130(9) 0.88067(7) 0.0530(3) Uani 1 1 d . . . . .
F5 F 0.15970(8) 0.69138(7) 0.86485(6) 0.0378(2) Uani 1 1 d . . . . .
F6 F 0.49245(8) 0.88757(8) 0.61364(6) 0.03672(19) Uani 1 1 d . . . . .
F7 F 0.64661(9) 0.93757(9) 0.68205(8) 0.0521(3) Uani 1 1 d . . . . .
F8 F 0.66759(10) 0.89110(9) 0.86195(8) 0.0577(3) Uani 1 1 d . . . . .
F9 F 0.52991(11) 0.78704(10) 0.97190(7) 0.0558(3) Uani 1 1 d . . . . .
F10 F 0.38357(8) 0.72344(8) 0.90741(5) 0.0394(2) Uani 1 1 d . . . . .
O1 O 0.52904(7) 0.65392(7) 0.63665(6) 0.02263(18) Uani 1 1 d . . . . .
O2 O 0.36995(7) 0.62869(7) 0.78235(6) 0.02238(18) Uani 1 1 d . . . . .
C1 C 0.61366(10) 0.56979(10) 0.61319(8) 0.0212(2) Uani 1 1 d . . . . .
C2 C 0.68769(11) 0.47370(11) 0.68369(8) 0.0229(2) Uani 1 1 d . . . . .
C3 C 0.77761(11) 0.38449(11) 0.66494(9) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.828717 0.318930 0.712375 0.033 Uiso 1 1 calc R U . . .
C4 C 0.79142(13) 0.39255(12) 0.57695(10) 0.0317(3) Uani 1 1 d . . . . .
H4 H 0.852653 0.332700 0.563626 0.038 Uiso 1 1 calc R U . . .
C5 C 0.71580(13) 0.48821(12) 0.50775(9) 0.0300(3) Uani 1 1 d . . . . .
H5 H 0.725498 0.491667 0.447646 0.036 Uiso 1 1 calc R U . . .
C6 C 0.62644(11) 0.57889(11) 0.52404(9) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.54800(11) 0.69010(11) 0.45050(8) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.43133(11) 0.73710(11) 0.48758(8) 0.0229(2) Uani 1 1 d . . . . .
C9 C 0.32818(12) 0.80508(12) 0.43284(9) 0.0277(3) Uani 1 1 d . . . . .
H9 H 0.326893 0.815381 0.371044 0.033 Uiso 1 1 calc R U . . .
C10 C 0.22750(12) 0.85778(12) 0.46763(9) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.156979 0.903206 0.430036 0.036 Uiso 1 1 calc R U . . .
C11 C 0.22947(11) 0.84429(11) 0.55758(9) 0.0255(3) Uani 1 1 d . . . . .
H11 H 0.159735 0.882901 0.579816 0.031 Uiso 1 1 calc R U . . .
C12 C 0.32981(11) 0.77624(10) 0.61701(8) 0.0215(2) Uani 1 1 d . . . . .
C13 C 0.42714(10) 0.72304(10) 0.57793(8) 0.0210(2) Uani 1 1 d . . . . .
C14 C 0.60406(13) 0.78426(13) 0.42835(10) 0.0332(3) Uani 1 1 d . . . . .
H14A H 0.681623 0.754686 0.407953 0.050 Uiso 1 1 calc R U . . .
H14B H 0.610974 0.800889 0.482285 0.050 Uiso 1 1 calc R U . . .
H14C H 0.555108 0.856851 0.380791 0.050 Uiso 1 1 calc R U . . .
C15 C 0.53346(14) 0.66718(14) 0.36542(9) 0.0361(3) Uani 1 1 d . . . . .
H15A H 0.484447 0.740959 0.318907 0.054 Uiso 1 1 calc R U . . .
H15B H 0.496541 0.608666 0.379159 0.054 Uiso 1 1 calc R U . . .
H15C H 0.610073 0.637234 0.343776 0.054 Uiso 1 1 calc R U . . .
C16 C 0.70571(11) 0.30875(11) 0.86613(8) 0.0247(3) Uani 1 1 d . . . . .
C17 C 0.64048(13) 0.24803(13) 0.85219(10) 0.0331(3) Uani 1 1 d . . . . .
H17 H 0.574410 0.288677 0.809653 0.040 Uiso 1 1 calc R U . . .
C18 C 0.67243(17) 0.12857(14) 0.90054(12) 0.0453(4) Uani 1 1 d . . . . .
H18 H 0.628144 0.086789 0.891528 0.054 Uiso 1 1 calc R U . . .
C19 C 0.76886(19) 0.06977(14) 0.96203(12) 0.0511(5) Uani 1 1 d . . . . .
H19 H 0.790803 -0.012537 0.995005 0.061 Uiso 1 1 calc R U . . .
C20 C 0.83339(18) 0.12947(14) 0.97592(12) 0.0501(4) Uani 1 1 d . . . . .
H20 H 0.899453 0.088203 1.018477 0.060 Uiso 1 1 calc R U . . .
C21 C 0.80238(14) 0.24984(13) 0.92800(10) 0.0362(3) Uani 1 1 d . . . . .
H21 H 0.846813 0.291206 0.937497 0.043 Uiso 1 1 calc R U . . .
C22 C 0.74491(11) 0.52651(11) 0.83755(9) 0.0246(2) Uani 1 1 d . . . . .
C23 C 0.73925(13) 0.51993(13) 0.92660(10) 0.0317(3) Uani 1 1 d . . . . .
H23 H 0.688429 0.487011 0.963987 0.038 Uiso 1 1 calc R U . . .
C24 C 0.80825(14) 0.56172(14) 0.95995(11) 0.0374(3) Uani 1 1 d . . . . .
H24 H 0.805794 0.556401 1.020709 0.045 Uiso 1 1 calc R U . . .
C25 C 0.88089(14) 0.61132(14) 0.90473(12) 0.0393(3) Uani 1 1 d . . . . .
H25 H 0.928097 0.639894 0.927882 0.047 Uiso 1 1 calc R U . . .
C26 C 0.88521(16) 0.61954(15) 0.81623(12) 0.0419(4) Uani 1 1 d . . . . .
H26 H 0.934590 0.654456 0.778610 0.050 Uiso 1 1 calc R U . . .
C27 C 0.81725(13) 0.57669(13) 0.78229(10) 0.0327(3) Uani 1 1 d . . . . .
H27 H 0.820358 0.581756 0.721593 0.039 Uiso 1 1 calc R U . . .
C28 C 0.20695(11) 0.83970(11) 0.74728(8) 0.0238(2) Uani 1 1 d . . . . .
C29 C 0.16695(12) 0.96100(11) 0.69972(9) 0.0266(3) Uani 1 1 d . . . . .
C30 C 0.05903(13) 1.03963(12) 0.70568(10) 0.0314(3) Uani 1 1 d . . . . .
C31 C -0.01369(13) 0.99932(14) 0.76570(11) 0.0364(3) Uani 1 1 d . . . . .
C32 C 0.02373(13) 0.88142(14) 0.81872(10) 0.0345(3) Uani 1 1 d . . . . .
C33 C 0.13167(12) 0.80486(12) 0.80884(9) 0.0279(3) Uani 1 1 d . . . . .
C34 C 0.43191(11) 0.79681(10) 0.75690(8) 0.0232(2) Uani 1 1 d . . . . .
C35 C 0.50024(12) 0.85515(11) 0.70367(9) 0.0275(3) Uani 1 1 d . . . . .
C36 C 0.58049(13) 0.88489(12) 0.73741(11) 0.0351(3) Uani 1 1 d . . . . .
C37 C 0.59137(14) 0.86167(13) 0.82785(12) 0.0387(3) Uani 1 1 d . . . . .
C38 C 0.52303(14) 0.80796(13) 0.88331(10) 0.0367(3) Uani 1 1 d . . . . .
C39 C 0.44684(12) 0.77617(12) 0.84766(9) 0.0290(3) Uani 1 1 d . . . . .
C40 C 0.31897(10) 0.55350(10) 0.78092(8) 0.0215(2) Uani 1 1 d . . . . .
C41 C 0.22622(11) 0.58012(11) 0.72159(9) 0.0256(3) Uani 1 1 d . . . . .
H41 H 0.195130 0.656282 0.675798 0.031 Uiso 1 1 calc R U . . .
C42 C 0.17874(11) 0.49572(12) 0.72901(9) 0.0266(3) Uani 1 1 d . . . . .
H42 H 0.114760 0.516406 0.688302 0.032 Uiso 1 1 calc R U . . .
C43 C 0.22165(11) 0.38219(11) 0.79390(9) 0.0250(3) Uani 1 1 d . . . . .
C44 C 0.31545(12) 0.35665(11) 0.85194(9) 0.0266(3) Uani 1 1 d . . . . .
H44 H 0.348027 0.279755 0.896596 0.032 Uiso 1 1 calc R U . . .
C45 C 0.36259(11) 0.43995(11) 0.84650(8) 0.0249(3) Uani 1 1 d . . . . .
H45 H 0.425585 0.419555 0.888011 0.030 Uiso 1 1 calc R U . . .
C46 C 0.16719(13) 0.28950(12) 0.80767(10) 0.0315(3) Uani 1 1 d . . . . .
C47 C 0.07589(17) 0.32839(16) 0.73094(14) 0.0513(5) Uani 1 1 d . . . . .
H47A H 0.112672 0.339787 0.674061 0.077 Uiso 1 1 calc R U . . .
H47B H 0.013959 0.402735 0.727631 0.077 Uiso 1 1 calc R U . . .
H47C H 0.042541 0.267555 0.741954 0.077 Uiso 1 1 calc R U . . .
C48 C 0.10778(15) 0.27273(14) 0.89605(12) 0.0414(4) Uani 1 1 d . . . . .
H48A H 0.047888 0.348146 0.892862 0.062 Uiso 1 1 calc R U . . .
H48B H 0.165975 0.244967 0.946087 0.062 Uiso 1 1 calc R U . . .
H48C H 0.071568 0.214367 0.905588 0.062 Uiso 1 1 calc R U . . .
C49 C 0.26099(15) 0.17093(13) 0.81336(11) 0.0387(3) Uani 1 1 d . . . . .
H49A H 0.224291 0.113409 0.820923 0.058 Uiso 1 1 calc R U . . .
H49B H 0.317409 0.142062 0.864813 0.058 Uiso 1 1 calc R U . . .
H49C H 0.301115 0.181666 0.757988 0.058 Uiso 1 1 calc R U . . .
B1 B 0.33418(12) 0.75638(12) 0.72408(9) 0.0215(3) Uani 1 1 d . . . . .
Cl1A Cl 0.8953(6) 0.6723(9) 0.5463(5) 0.0789(16) Uani 0.335(12) 1 d D U P A 1
Cl2A Cl 0.9440(4) 0.8286(4) 0.6172(7) 0.0771(15) Uani 0.335(12) 1 d D U P A 1
C50 C 0.8428(14) 0.8059(14) 0.5628(15) 0.069(3) Uani 0.335(12) 1 d D U P A 1
H50A H 0.816329 0.871159 0.503675 0.083 Uiso 0.335(12) 1 calc R U P A 1
H50B H 0.774269 0.808944 0.598484 0.083 Uiso 0.335(12) 1 calc R U P A 1
Cl1 Cl 0.8997(2) 0.6419(3) 0.54804(18) 0.0501(5) Uani 0.665(12) 1 d D U P A 2
Cl2 Cl 0.9600(2) 0.82133(15) 0.5763(3) 0.0708(7) Uani 0.665(12) 1 d D U P A 2
C50A C 0.8450(5) 0.7836(5) 0.5537(6) 0.0541(12) Uani 0.665(12) 1 d D U P A 2
H50C H 0.801249 0.842214 0.495977 0.065 Uiso 0.665(12) 1 calc R U P A 2
H50D H 0.790826 0.785034 0.601718 0.065 Uiso 0.665(12) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C2 1.7845(13) . ?
P1 C22 1.7930(13) . ?
P1 C16 1.7959(13) . ?
P1 H1 1.281(16) . ?
F1 C29 1.3505(16) . ?
F2 C30 1.3444(16) . ?
F3 C31 1.3430(16) . ?
F4 C32 1.3449(17) . ?
F5 C33 1.3500(16) . ?
F6 C35 1.3466(16) . ?
F7 C36 1.3441(18) . ?
F8 C37 1.3460(17) . ?
F9 C38 1.3465(18) . ?
F10 C39 1.3511(17) . ?
O1 C1 1.3646(14) . ?
O1 C13 1.4094(14) . ?
O2 C40 1.3530(15) . ?
O2 B1 1.4948(15) . ?
C1 C6 1.3940(17) . ?
C1 C2 1.3963(17) . ?
C2 C3 1.3996(18) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3902(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5203(17) . ?
C7 C8 1.5262(18) . ?
C7 C15 1.5317(18) . ?
C7 C14 1.5469(19) . ?
C8 C9 1.3893(18) . ?
C8 C13 1.3919(17) . ?
C9 C10 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3879(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4005(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3933(18) . ?
C12 B1 1.6407(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.3868(19) . ?
C16 C17 1.3946(19) . ?
C17 C18 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.3865(19) . ?
C22 C23 1.3972(19) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.3846(19) . ?
C28 C29 1.3918(18) . ?
C28 B1 1.6667(18) . ?
C29 C30 1.3803(19) . ?
C30 C31 1.372(2) . ?
C31 C32 1.374(2) . ?
C32 C33 1.388(2) . ?
C34 C35 1.3896(19) . ?
C34 C39 1.3904(18) . ?
C34 B1 1.6603(18) . ?
C35 C36 1.387(2) . ?
C36 C37 1.373(2) . ?
C37 C38 1.372(2) . ?
C38 C39 1.381(2) . ?
C40 C41 1.3929(18) . ?
C40 C45 1.3970(17) . ?
C41 C42 1.3934(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.3922(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.3942(19) . ?
C43 C46 1.5329(18) . ?
C44 C45 1.3849(18) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.530(2) . ?
C46 C49 1.536(2) . ?
C46 C48 1.536(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Cl1A C50 1.742(12) . ?
Cl2A C50 1.732(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Cl1 C50A 1.762(6) . ?
Cl2 C50A 1.759(6) . ?
C50A H50C 0.9900 . ?
C50A H50D 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
C2 P1 C22 112.58(6) . . ?
C2 P1 C16 108.05(6) . . ?
C22 P1 C16 109.33(6) . . ?
C2 P1 H1 108.0(7) . . ?
C22 P1 H1 108.7(7) . . ?
C16 P1 H1 110.2(7) . . ?
C1 O1 C13 117.54(9) . . ?
C40 O2 B1 126.70(10) . . ?
O1 C1 C6 122.24(11) . . ?
O1 C1 C2 116.21(11) . . ?
C6 C1 C2 121.55(11) . . ?
C1 C2 C3 119.60(12) . . ?
C1 C2 P1 119.91(9) . . ?
C3 C2 P1 120.44(10) . . ?
C4 C3 C2 119.44(12) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.09(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.86(12) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 117.44(12) . . ?
C5 C6 C7 123.91(12) . . ?
C1 C6 C7 118.52(11) . . ?
C6 C7 C8 108.38(10) . . ?
C6 C7 C15 111.59(11) . . ?
C8 C7 C15 112.00(11) . . ?
C6 C7 C14 107.96(11) . . ?
C8 C7 C14 107.29(11) . . ?
C15 C7 C14 109.45(12) . . ?
C9 C8 C13 117.11(12) . . ?
C9 C8 C7 122.52(11) . . ?
C13 C8 C7 120.04(11) . . ?
C10 C9 C8 120.46(12) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.91(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 122.86(12) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 114.09(11) . . ?
C13 C12 B1 121.91(11) . . ?
C11 C12 B1 123.98(11) . . ?
C8 C13 C12 125.49(11) . . ?
C8 C13 O1 119.45(11) . . ?
C12 C13 O1 115.01(10) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.44(13) . . ?
C21 C16 P1 122.17(11) . . ?
C17 C16 P1 117.31(10) . . ?
C18 C17 C16 119.63(15) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.96(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.53(14) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.32(16) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.11(15) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C27 C22 C23 120.36(12) . . ?
C27 C22 P1 120.20(10) . . ?
C23 C22 P1 119.35(10) . . ?
C24 C23 C22 119.52(14) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.00(14) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.52(14) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.97(15) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 119.61(14) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C33 C28 C29 113.23(12) . . ?
C33 C28 B1 128.65(11) . . ?
C29 C28 B1 118.12(11) . . ?
F1 C29 C30 115.66(12) . . ?
F1 C29 C28 119.68(12) . . ?
C30 C29 C28 124.65(13) . . ?
F2 C30 C31 120.02(13) . . ?
F2 C30 C29 120.64(14) . . ?
C31 C30 C29 119.33(13) . . ?
F3 C31 C30 120.19(14) . . ?
F3 C31 C32 121.04(15) . . ?
C30 C31 C32 118.77(13) . . ?
F4 C32 C31 119.57(13) . . ?
F4 C32 C33 120.44(14) . . ?
C31 C32 C33 119.99(14) . . ?
F5 C33 C28 121.35(12) . . ?
F5 C33 C32 114.85(12) . . ?
C28 C33 C32 123.79(13) . . ?
C35 C34 C39 113.53(12) . . ?
C35 C34 B1 127.90(11) . . ?
C39 C34 B1 118.50(11) . . ?
F6 C35 C36 114.72(12) . . ?
F6 C35 C34 121.47(12) . . ?
C36 C35 C34 123.81(13) . . ?
F7 C36 C37 119.80(13) . . ?
F7 C36 C35 120.47(14) . . ?
C37 C36 C35 119.73(14) . . ?
F8 C37 C38 120.26(15) . . ?
F8 C37 C36 120.77(16) . . ?
C38 C37 C36 118.97(13) . . ?
F9 C38 C37 120.08(14) . . ?
F9 C38 C39 120.28(15) . . ?
C37 C38 C39 119.64(14) . . ?
F10 C39 C38 115.41(13) . . ?
F10 C39 C34 120.34(12) . . ?
C38 C39 C34 124.24(14) . . ?
O2 C40 C41 125.92(11) . . ?
O2 C40 C45 116.33(11) . . ?
C41 C40 C45 117.73(11) . . ?
C40 C41 C42 120.40(12) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 122.39(12) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 116.41(12) . . ?
C42 C43 C46 123.83(12) . . ?
C44 C43 C46 119.65(12) . . ?
C45 C44 C43 122.01(12) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C40 121.04(12) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C47 C46 C43 111.54(12) . . ?
C47 C46 C49 108.41(13) . . ?
C43 C46 C49 110.73(12) . . ?
C47 C46 C48 108.68(14) . . ?
C43 C46 C48 108.35(11) . . ?
C49 C46 C48 109.09(12) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 B1 C12 111.66(10) . . ?
O2 B1 C34 103.08(9) . . ?
C12 B1 C34 114.58(10) . . ?
O2 B1 C28 112.96(10) . . ?
C12 B1 C28 109.73(10) . . ?
C34 B1 C28 104.56(9) . . ?
Cl2A C50 Cl1A 114.0(9) . . ?
Cl2A C50 H50A 108.7 . . ?
Cl1A C50 H50A 108.7 . . ?
Cl2A C50 H50B 108.7 . . ?
Cl1A C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
Cl2 C50A Cl1 110.3(3) . . ?
Cl2 C50A H50C 109.6 . . ?
Cl1 C50A H50C 109.6 . . ?
Cl2 C50A H50D 109.6 . . ?
Cl1 C50A H50D 109.6 . . ?
H50C C50A H50D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 O1 C1 C6 26.00(16) . . . . ?
C13 O1 C1 C2 -154.31(11) . . . . ?
O1 C1 C2 C3 -179.18(11) . . . . ?
C6 C1 C2 C3 0.50(19) . . . . ?
O1 C1 C2 P1 3.29(15) . . . . ?
C6 C1 C2 P1 -177.02(10) . . . . ?
C22 P1 C2 C1 -92.64(11) . . . . ?
C16 P1 C2 C1 146.52(10) . . . . ?
C22 P1 C2 C3 89.86(11) . . . . ?
C16 P1 C2 C3 -30.98(12) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
P1 C2 C3 C4 177.18(11) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C6 C7 174.67(13) . . . . ?
O1 C1 C6 C5 179.85(12) . . . . ?
C2 C1 C6 C5 0.18(19) . . . . ?
O1 C1 C6 C7 3.87(18) . . . . ?
C2 C1 C6 C7 -175.79(12) . . . . ?
C5 C6 C7 C8 152.95(13) . . . . ?
C1 C6 C7 C8 -31.35(15) . . . . ?
C5 C6 C7 C15 29.17(19) . . . . ?
C1 C6 C7 C15 -155.13(12) . . . . ?
C5 C6 C7 C14 -91.14(15) . . . . ?
C1 C6 C7 C14 84.56(14) . . . . ?
C6 C7 C8 C9 -153.74(12) . . . . ?
C15 C7 C8 C9 -30.21(18) . . . . ?
C14 C7 C8 C9 89.92(14) . . . . ?
C6 C7 C8 C13 33.03(15) . . . . ?
C15 C7 C8 C13 156.56(12) . . . . ?
C14 C7 C8 C13 -83.31(14) . . . . ?
C13 C8 C9 C10 1.43(19) . . . . ?
C7 C8 C9 C10 -171.98(13) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 C11 C12 C13 -0.23(18) . . . . ?
C10 C11 C12 B1 -178.67(12) . . . . ?
C9 C8 C13 C12 -3.48(19) . . . . ?
C7 C8 C13 C12 170.10(12) . . . . ?
C9 C8 C13 O1 179.35(11) . . . . ?
C7 C8 C13 O1 -7.07(17) . . . . ?
C11 C12 C13 C8 2.84(18) . . . . ?
B1 C12 C13 C8 -178.69(11) . . . . ?
C11 C12 C13 O1 -179.88(10) . . . . ?
B1 C12 C13 O1 -1.41(16) . . . . ?
C1 O1 C13 C8 -24.12(16) . . . . ?
C1 O1 C13 C12 158.43(11) . . . . ?
C2 P1 C16 C21 111.26(12) . . . . ?
C22 P1 C16 C21 -11.58(14) . . . . ?
C2 P1 C16 C17 -65.55(12) . . . . ?
C22 P1 C16 C17 171.61(10) . . . . ?
C21 C16 C17 C18 0.1(2) . . . . ?
P1 C16 C17 C18 177.00(12) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C17 C16 C21 C20 0.0(2) . . . . ?
P1 C16 C21 C20 -176.71(13) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C2 P1 C22 C27 -0.47(13) . . . . ?
C16 P1 C22 C27 119.63(11) . . . . ?
C2 P1 C22 C23 -177.18(10) . . . . ?
C16 P1 C22 C23 -57.08(12) . . . . ?
C27 C22 C23 C24 -1.3(2) . . . . ?
P1 C22 C23 C24 175.39(11) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
P1 C22 C27 C26 -176.06(12) . . . . ?
C25 C26 C27 C22 0.4(2) . . . . ?
C33 C28 C29 F1 175.26(11) . . . . ?
B1 C28 C29 F1 -5.16(17) . . . . ?
C33 C28 C29 C30 -5.70(19) . . . . ?
B1 C28 C29 C30 173.88(12) . . . . ?
F1 C29 C30 F2 3.47(19) . . . . ?
C28 C29 C30 F2 -175.60(12) . . . . ?
F1 C29 C30 C31 -177.13(12) . . . . ?
C28 C29 C30 C31 3.8(2) . . . . ?
F2 C30 C31 F3 -0.5(2) . . . . ?
C29 C30 C31 F3 -179.87(13) . . . . ?
F2 C30 C31 C32 179.84(13) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
F3 C31 C32 F4 -2.6(2) . . . . ?
C30 C31 C32 F4 177.09(14) . . . . ?
F3 C31 C32 C33 178.14(14) . . . . ?
C30 C31 C32 C33 -2.2(2) . . . . ?
C29 C28 C33 F5 -175.81(12) . . . . ?
B1 C28 C33 F5 4.7(2) . . . . ?
C29 C28 C33 C32 3.8(2) . . . . ?
B1 C28 C33 C32 -175.72(13) . . . . ?
F4 C32 C33 F5 0.3(2) . . . . ?
C31 C32 C33 F5 179.54(13) . . . . ?
F4 C32 C33 C28 -179.36(13) . . . . ?
C31 C32 C33 C28 -0.1(2) . . . . ?
C39 C34 C35 F6 -176.58(11) . . . . ?
B1 C34 C35 F6 0.5(2) . . . . ?
C39 C34 C35 C36 3.25(19) . . . . ?
B1 C34 C35 C36 -179.65(12) . . . . ?
F6 C35 C36 F7 -2.58(19) . . . . ?
C34 C35 C36 F7 177.58(12) . . . . ?
F6 C35 C36 C37 176.60(13) . . . . ?
C34 C35 C36 C37 -3.2(2) . . . . ?
F7 C36 C37 F8 0.0(2) . . . . ?
C35 C36 C37 F8 -179.15(13) . . . . ?
F7 C36 C37 C38 179.92(14) . . . . ?
C35 C36 C37 C38 0.7(2) . . . . ?
F8 C37 C38 F9 1.6(2) . . . . ?
C36 C37 C38 F9 -178.27(14) . . . . ?
F8 C37 C38 C39 -178.74(13) . . . . ?
C36 C37 C38 C39 1.4(2) . . . . ?
F9 C38 C39 F10 -0.6(2) . . . . ?
C37 C38 C39 F10 179.75(13) . . . . ?
F9 C38 C39 C34 178.41(13) . . . . ?
C37 C38 C39 C34 -1.2(2) . . . . ?
C35 C34 C39 F10 177.96(11) . . . . ?
B1 C34 C39 F10 0.56(18) . . . . ?
C35 C34 C39 C38 -1.01(19) . . . . ?
B1 C34 C39 C38 -178.41(12) . . . . ?
B1 O2 C40 C41 3.13(19) . . . . ?
B1 O2 C40 C45 -175.40(11) . . . . ?
O2 C40 C41 C42 -177.81(12) . . . . ?
C45 C40 C41 C42 0.71(18) . . . . ?
C40 C41 C42 C43 -0.9(2) . . . . ?
C41 C42 C43 C44 0.10(19) . . . . ?
C41 C42 C43 C46 176.21(13) . . . . ?
C42 C43 C44 C45 0.9(2) . . . . ?
C46 C43 C44 C45 -175.35(12) . . . . ?
C43 C44 C45 C40 -1.2(2) . . . . ?
O2 C40 C45 C44 178.96(11) . . . . ?
C41 C40 C45 C44 0.31(19) . . . . ?
C42 C43 C46 C47 10.9(2) . . . . ?
C44 C43 C46 C47 -173.10(14) . . . . ?
C42 C43 C46 C49 131.72(14) . . . . ?
C44 C43 C46 C49 -52.28(17) . . . . ?
C42 C43 C46 C48 -108.69(15) . . . . ?
C44 C43 C46 C48 67.31(16) . . . . ?
C40 O2 B1 C12 -55.23(15) . . . . ?
C40 O2 B1 C34 -178.72(10) . . . . ?
C40 O2 B1 C28 69.01(15) . . . . ?
C13 C12 B1 O2 -58.11(15) . . . . ?
C11 C12 B1 O2 120.21(13) . . . . ?
C13 C12 B1 C34 58.60(15) . . . . ?
C11 C12 B1 C34 -123.08(13) . . . . ?
C13 C12 B1 C28 175.84(11) . . . . ?
C11 C12 B1 C28 -5.84(16) . . . . ?
C35 C34 B1 O2 128.59(13) . . . . ?
C39 C34 B1 O2 -54.43(14) . . . . ?
C35 C34 B1 C12 7.06(17) . . . . ?
C39 C34 B1 C12 -175.96(11) . . . . ?
C35 C34 B1 C28 -113.10(13) . . . . ?
C39 C34 B1 C28 63.88(13) . . . . ?
C33 C28 B1 O2 -3.05(18) . . . . ?
C29 C28 B1 O2 177.43(11) . . . . ?
C33 C28 B1 C12 122.24(14) . . . . ?
C29 C28 B1 C12 -57.27(14) . . . . ?
C33 C28 B1 C34 -114.40(14) . . . . ?
C29 C28 B1 C34 66.08(14) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_013pvmaf17
_database_code_depnum_ccdc_archive 'CCDC 1872782'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_vrf_PLAT260_013pvmaf17          
;
PROBLEM: Large Average Ueq of Residue Including C41  0.165.
RESPONSE: It is a consequence of the positional 
disorder affecting the atom C41.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '2(C42 H30 B F10 O2 P), 2(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C97 H90 B2 Cl2 F20 O4 P2'
_chemical_formula_weight         1854.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6371(3)
_cell_length_b                   12.5041(3)
_cell_length_c                   17.1917(3)
_cell_angle_alpha                73.1039(19)
_cell_angle_beta                 88.8298(17)
_cell_angle_gamma                67.407(2)
_cell_volume                     2198.10(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21650
_cell_measurement_theta_min      2.6550
_cell_measurement_theta_max      75.6300

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.832
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.82844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            44151
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         76.115
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9119
_reflns_number_gt                8156
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
;
The hydrogen atoms were set at geometric
positions. The exception is the OH group, which was located using 
the difference Fourier map and then refined. 
This resulted with hydrogens at sensible positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1251P)²+1.8372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9119
_refine_ls_number_parameters     651
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1933
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.079
_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 0.66017(5) 0.78316(5) 0.19021(3) 0.02987(16) Uani 1 1 d . . . . .
F1 F 0.56380(13) 0.43022(14) 0.20435(9) 0.0383(3) Uani 1 1 d . . . . .
F2 F 0.32231(15) 0.53426(19) 0.21685(12) 0.0559(4) Uani 1 1 d . . . . .
F3 F 0.23948(15) 0.64046(17) 0.33577(12) 0.0582(5) Uani 1 1 d . . . . .
F4 F 0.40810(17) 0.64620(16) 0.44099(10) 0.0527(4) Uani 1 1 d . . . . .
F5 F 0.65254(14) 0.54127(14) 0.43039(9) 0.0404(3) Uani 1 1 d . . . . .
F6 F 0.92462(17) 0.36914(16) 0.48132(9) 0.0514(4) Uani 1 1 d . . . . .
F7 F 0.97853(19) 0.17547(19) 0.61092(10) 0.0658(6) Uani 1 1 d . . . . .
F8 F 0.8988(2) -0.00258(16) 0.61124(11) 0.0730(7) Uani 1 1 d . . . . .
F9 F 0.7639(2) 0.01889(17) 0.47579(14) 0.0756(6) Uani 1 1 d . . . . .
F10 F 0.70828(17) 0.21358(15) 0.34451(10) 0.0496(4) Uani 1 1 d . . . . .
O1 O 0.71495(13) 0.56187(13) 0.14973(8) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.82600(14) 0.51346(14) 0.32073(9) 0.0268(3) Uani 1 1 d . . . . .
H2 H 0.784(3) 0.582(3) 0.292(2) 0.044(9) Uiso 1 1 d . . . . .
C1 C 0.6994(2) 0.7629(2) 0.09054(13) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.7101(2) 0.8527(2) 0.02298(15) 0.0355(5) Uani 1 1 d . . . . .
H2A H 0.691060 0.932144 0.026270 0.043 Uiso 1 1 calc R U . . .
C2AA C 0.9608(2) 0.4951(2) 0.32243(15) 0.0356(5) Uani 1 1 d . . . . .
H2AA H 1.012858 0.407464 0.351185 0.043 Uiso 1 1 calc R U . . .
C2BA C 0.9997(3) 0.5276(3) 0.23725(16) 0.0450(6) Uani 1 1 d . . . . .
H2BA H 0.990334 0.473764 0.208539 0.067 Uiso 1 1 calc R U . . .
H2BB H 1.087267 0.517888 0.240602 0.067 Uiso 1 1 calc R U . . .
H2BC H 0.946590 0.612260 0.207349 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7481(2) 0.8262(2) -0.04829(15) 0.0398(6) Uani 1 1 d . . . . .
H3 H 0.756416 0.887225 -0.093367 0.048 Uiso 1 1 calc R U . . .
C3BA C 0.9790(3) 0.5705(3) 0.37154(17) 0.0462(6) Uani 1 1 d . . . . .
H3BA H 0.931124 0.657019 0.342992 0.069 Uiso 1 1 calc R U . . .
H3BB H 1.068032 0.554948 0.378145 0.069 Uiso 1 1 calc R U . . .
H3BC H 0.949766 0.548708 0.425433 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7742(2) 0.7114(2) -0.05463(14) 0.0361(5) Uani 1 1 d . . . . .
H4 H 0.799885 0.694774 -0.104165 0.043 Uiso 1 1 calc R U . . .
C5 C 0.76326(19) 0.6198(2) 0.01066(13) 0.0281(4) Uani 1 1 d . . . . .
C6 C 0.72687(18) 0.64810(19) 0.08203(12) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.7833(2) 0.4931(2) 0.00796(13) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.84161(19) 0.4057(2) 0.09266(13) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.9332(2) 0.2885(2) 0.10677(15) 0.0343(5) Uani 1 1 d . . . . .
H9 H 0.966774 0.261036 0.061962 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9752(2) 0.2123(2) 0.18591(16) 0.0384(5) Uani 1 1 d . . . . .
H10 H 1.040193 0.133828 0.195363 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9227(2) 0.2499(2) 0.25173(15) 0.0332(5) Uani 1 1 d . . . . .
H11 H 0.950542 0.194936 0.305434 0.040 Uiso 1 1 calc R U . . .
C12 C 0.83034(19) 0.36595(18) 0.24148(13) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.79748(18) 0.44151(18) 0.16049(13) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.8632(2) 0.4592(3) -0.05965(15) 0.0412(6) Uani 1 1 d . . . . .
H14A H 0.873294 0.377636 -0.059591 0.062 Uiso 1 1 calc R U . . .
H14B H 0.945616 0.459863 -0.050043 0.062 Uiso 1 1 calc R U . . .
H14C H 0.822007 0.518168 -0.112670 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6547(2) 0.4905(2) -0.00768(15) 0.0347(5) Uani 1 1 d . . . . .
H15A H 0.615746 0.545524 -0.062206 0.052 Uiso 1 1 calc R U . . .
H15B H 0.600940 0.516641 0.033556 0.052 Uiso 1 1 calc R U . . .
H15C H 0.665527 0.407496 -0.004353 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6683(2) 0.9291(2) 0.18180(15) 0.0367(5) Uani 1 1 d . . . . .
C17 C 0.7675(3) 0.9292(3) 0.2243(2) 0.0547(8) Uani 1 1 d . . . . .
H17 H 0.828248 0.854093 0.257494 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7803(4) 1.0366(3) 0.2195(2) 0.0678(10) Uani 1 1 d . . . . .
H18 H 0.849612 1.034617 0.249001 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6923(4) 1.1463(3) 0.1719(2) 0.0589(8) Uani 1 1 d . . . . .
H19 H 0.700447 1.220136 0.168593 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5924(3) 1.1479(2) 0.1290(2) 0.0564(8) Uani 1 1 d . . . . .
H20 H 0.532144 1.223220 0.095637 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5794(3) 1.0404(2) 0.1342(2) 0.0488(7) Uani 1 1 d . . . . .
H21 H 0.509448 1.042595 0.105247 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4916(2) 0.8208(2) 0.18476(15) 0.0354(5) Uani 1 1 d . . . . .
C23 C 0.4262(3) 0.8654(3) 0.24484(18) 0.0477(6) Uani 1 1 d . . . . .
H23 H 0.468888 0.878248 0.285538 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2991(3) 0.8913(3) 0.2458(2) 0.0575(8) Uani 1 1 d . . . . .
H24 H 0.254907 0.923352 0.286417 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2371(3) 0.8708(3) 0.1884(2) 0.0588(9) Uani 1 1 d . . . . .
H25 H 0.150220 0.888073 0.189425 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3011(3) 0.8251(3) 0.1291(2) 0.0543(7) Uani 1 1 d . . . . .
H26 H 0.258201 0.810171 0.089641 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4277(2) 0.8008(2) 0.12650(18) 0.0431(6) Uani 1 1 d . . . . .
H27 H 0.470769 0.770437 0.084946 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6228(2) 0.48338(18) 0.31528(13) 0.0271(4) Uani 1 1 d . . . . .
C29 C 0.5321(2) 0.4841(2) 0.26329(14) 0.0313(5) Uani 1 1 d . . . . .
C30 C 0.4048(2) 0.5362(2) 0.26934(16) 0.0393(5) Uani 1 1 d . . . . .
C31 C 0.3627(2) 0.5903(2) 0.32941(17) 0.0416(6) Uani 1 1 d . . . . .
C32 C 0.4475(2) 0.5922(2) 0.38248(16) 0.0386(5) Uani 1 1 d . . . . .
C33 C 0.5739(2) 0.5392(2) 0.37482(14) 0.0313(5) Uani 1 1 d . . . . .
C34 C 0.8171(2) 0.3006(2) 0.40422(13) 0.0309(5) Uani 1 1 d . . . . .
C35 C 0.8836(2) 0.2849(2) 0.47499(15) 0.0374(5) Uani 1 1 d . . . . .
C36 C 0.9121(3) 0.1847(3) 0.54445(15) 0.0463(7) Uani 1 1 d . . . . .
C37 C 0.8725(3) 0.0955(2) 0.54489(17) 0.0504(7) Uani 1 1 d . . . . .
C38 C 0.8038(3) 0.1060(2) 0.47696(19) 0.0492(7) Uani 1 1 d . . . . .
C39 C 0.7773(3) 0.2077(2) 0.40895(16) 0.0392(5) Uani 1 1 d . . . . .
B1 B 0.7746(2) 0.4132(2) 0.31780(14) 0.0259(5) Uani 1 1 d . . . . .
C41 C 0.709(2) 0.8417(19) 0.6999(14) 0.187(6) Uani 0.5 1 d D U P A 1
H41A H 0.698276 0.869877 0.748168 0.280 Uiso 0.5 1 calc R U P A 1
H41B H 0.768714 0.756541 0.715071 0.280 Uiso 0.5 1 calc R U P A 1
H41C H 0.741757 0.891781 0.658012 0.280 Uiso 0.5 1 calc R U P A 1
C42 C 0.5837(19) 0.853(2) 0.6662(11) 0.199(5) Uani 0.5 1 d D U P A 1
H42A H 0.522577 0.938267 0.650288 0.239 Uiso 0.5 1 calc R U P A 1
H42B H 0.549683 0.802274 0.707665 0.239 Uiso 0.5 1 calc R U P A 1
C43 C 0.610(2) 0.8067(18) 0.5910(10) 0.195(5) Uani 0.5 1 d D U P A 1
H43A H 0.580897 0.883630 0.545246 0.234 Uiso 0.5 1 calc R U P A 1
H43B H 0.702666 0.775038 0.593926 0.234 Uiso 0.5 1 calc R U P A 1
C44 C 0.5815(19) 0.7221(12) 0.5543(7) 0.140(4) Uani 0.5 1 d D U P A 1
H44A H 0.654687 0.646473 0.557007 0.169 Uiso 0.5 1 calc R U P A 1
H44B H 0.508711 0.704231 0.574949 0.169 Uiso 0.5 1 calc R U P A 1
C45 C 0.5519(15) 0.8193(12) 0.4725(7) 0.140(4) Uani 0.5 1 d D U P A 1
H45A H 0.515257 0.900041 0.481342 0.168 Uiso 0.5 1 calc R U P A 1
H45B H 0.487943 0.812630 0.439285 0.168 Uiso 0.5 1 calc R U P A 1
C46 C 0.6669(18) 0.812(2) 0.4237(9) 0.128(5) Uani 0.5 1 d D U P A 1
H46A H 0.743699 0.768132 0.461387 0.192 Uiso 0.5 1 calc R U P A 1
H46B H 0.660627 0.894582 0.394905 0.192 Uiso 0.5 1 calc R U P A 1
H46C H 0.668941 0.769131 0.383897 0.192 Uiso 0.5 1 calc R U P A 1
C41B C 0.6845(19) 0.8217(18) 0.4294(9) 0.117(4) Uani 0.5 1 d D U P B 2
H41D H 0.736441 0.867585 0.408495 0.175 Uiso 0.5 1 calc R U P B 2
H41E H 0.598649 0.878446 0.429771 0.175 Uiso 0.5 1 calc R U P B 2
H41F H 0.684777 0.772537 0.394113 0.175 Uiso 0.5 1 calc R U P B 2
C42B C 0.7373(15) 0.7381(13) 0.5165(8) 0.147(4) Uani 0.5 1 d D U P B 2
H42C H 0.790091 0.659143 0.508479 0.176 Uiso 0.5 1 calc R U P B 2
H42D H 0.796911 0.769053 0.532340 0.176 Uiso 0.5 1 calc R U P B 2
C43B C 0.6803(16) 0.7016(11) 0.5956(8) 0.149(4) Uani 0.5 1 d D U P B 2
H43C H 0.755253 0.649631 0.635313 0.178 Uiso 0.5 1 calc R U P B 2
H43D H 0.647032 0.644460 0.585415 0.178 Uiso 0.5 1 calc R U P B 2
C44B C 0.5856(15) 0.7636(14) 0.6483(6) 0.162(4) Uani 0.5 1 d D U P B 2
H44C H 0.507496 0.752342 0.640099 0.195 Uiso 0.5 1 calc R U P B 2
H44D H 0.565522 0.852080 0.627731 0.195 Uiso 0.5 1 calc R U P B 2
C45B C 0.6258(11) 0.7193(8) 0.7414(5) 0.106(3) Uani 0.5 1 d D U P B 2
H45C H 0.676632 0.630954 0.764224 0.127 Uiso 0.5 1 calc R U P B 2
H45D H 0.557022 0.747529 0.774975 0.127 Uiso 0.5 1 calc R U P B 2
C46B C 0.7035(13) 0.7997(10) 0.7182(6) 0.108(4) Uani 0.5 1 d D U P B 2
H46D H 0.678446 0.851188 0.661177 0.161 Uiso 0.5 1 calc R U P B 2
H46E H 0.792769 0.747123 0.724784 0.161 Uiso 0.5 1 calc R U P B 2
H46F H 0.688120 0.851081 0.753925 0.161 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 1.01987(19) 1.0492(2) -0.01719(15) 0.0763(5) Uani 0.5 1 d . . P C -1
Cl2 Cl 0.99447(15) 0.83643(15) 0.09744(14) 0.0665(5) Uani 0.5 1 d . . P C -1
C40 C 0.9287(9) 0.9957(7) 0.0479(6) 0.078(2) Uani 0.5 1 d . . P C -1
H40A H 0.847990 1.017135 0.017007 0.094 Uiso 0.5 1 calc R U P C -1
H40B H 0.910505 1.037821 0.090196 0.094 Uiso 0.5 1 calc R U P C -1


_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 C16 1.828(2) . ?
P1 C1 1.828(2) . ?
P1 C22 1.831(3) . ?
F1 C29 1.345(3) . ?
F2 C30 1.343(3) . ?
F3 C31 1.343(3) . ?
F4 C32 1.348(3) . ?
F5 C33 1.348(3) . ?
F6 C35 1.343(3) . ?
F7 C36 1.345(3) . ?
F8 C37 1.346(3) . ?
F9 C38 1.343(4) . ?
F10 C39 1.349(3) . ?
O1 C6 1.384(2) . ?
O1 C13 1.399(2) . ?
O2 C2AA 1.496(3) . ?
O2 B1 1.595(3) . ?
O2 H2 0.82(4) . ?
C1 C6 1.396(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.381(4) . ?
C2 H2A 0.9500 . ?
C2AA C3BA 1.507(4) . ?
C2AA C2BA 1.511(4) . ?
C2AA H2AA 1.0000 . ?
C2BA H2BA 0.9800 . ?
C2BA H2BB 0.9800 . ?
C2BA H2BC 0.9800 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C3BA H3BA 0.9800 . ?
C3BA H3BB 0.9800 . ?
C3BA H3BC 0.9800 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C7 1.524(3) . ?
C7 C8 1.523(3) . ?
C7 C14 1.528(3) . ?
C7 C15 1.541(3) . ?
C8 C13 1.388(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 B1 1.617(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.378(4) . ?
C16 C21 1.394(3) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C27 1.392(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 C33 1.395(3) . ?
C28 B1 1.637(3) . ?
C29 C30 1.387(3) . ?
C30 C31 1.377(4) . ?
C31 C32 1.369(4) . ?
C32 C33 1.383(3) . ?
C34 C35 1.379(3) . ?
C34 C39 1.388(4) . ?
C34 B1 1.648(3) . ?
C35 C36 1.391(3) . ?
C36 C37 1.358(5) . ?
C37 C38 1.374(5) . ?
C38 C39 1.388(4) . ?
C41 C42 1.525(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.541(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.509(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.552(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C41B C42B 1.532(8) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B C43B 1.528(8) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.532(8) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.551(8) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.561(8) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
Cl1 C40 1.700(11) . ?
Cl2 C40 1.774(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 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
C16 P1 C1 103.23(11) . . ?
C16 P1 C22 102.71(11) . . ?
C1 P1 C22 102.79(11) . . ?
C6 O1 C13 115.80(16) . . ?
C2AA O2 B1 124.90(17) . . ?
C2AA O2 H2 109(2) . . ?
B1 O2 H2 115(2) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 P1 117.81(16) . . ?
C2 C1 P1 124.63(18) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
O2 C2AA C3BA 107.3(2) . . ?
O2 C2AA C2BA 111.62(19) . . ?
C3BA C2AA C2BA 112.2(2) . . ?
O2 C2AA H2AA 108.5 . . ?
C3BA C2AA H2AA 108.5 . . ?
C2BA C2AA H2AA 108.5 . . ?
C2AA C2BA H2BA 109.5 . . ?
C2AA C2BA H2BB 109.5 . . ?
H2BA C2BA H2BB 109.5 . . ?
C2AA C2BA H2BC 109.5 . . ?
H2BA C2BA H2BC 109.5 . . ?
H2BB C2BA H2BC 109.5 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C2AA C3BA H3BA 109.5 . . ?
C2AA C3BA H3BB 109.5 . . ?
H3BA C3BA H3BB 109.5 . . ?
C2AA C3BA H3BC 109.5 . . ?
H3BA C3BA H3BC 109.5 . . ?
H3BB C3BA H3BC 109.5 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C7 117.90(19) . . ?
C4 C5 C7 124.7(2) . . ?
O1 C6 C5 120.81(19) . . ?
O1 C6 C1 115.93(18) . . ?
C5 C6 C1 123.3(2) . . ?
C8 C7 C5 106.57(17) . . ?
C8 C7 C14 112.69(19) . . ?
C5 C7 C14 112.1(2) . . ?
C8 C7 C15 108.05(18) . . ?
C5 C7 C15 108.57(18) . . ?
C14 C7 C15 108.76(19) . . ?
C13 C8 C9 117.4(2) . . ?
C13 C8 C7 118.63(18) . . ?
C9 C8 C7 123.9(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 114.82(19) . . ?
C11 C12 B1 122.53(19) . . ?
C13 C12 B1 122.44(18) . . ?
C8 C13 O1 119.43(18) . . ?
C8 C13 C12 124.95(19) . . ?
O1 C13 C12 115.62(17) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.4(2) . . ?
C17 C16 P1 118.43(19) . . ?
C21 C16 P1 123.1(2) . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 C27 118.8(3) . . ?
C23 C22 P1 117.8(2) . . ?
C27 C22 P1 123.3(2) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C29 C28 C33 113.8(2) . . ?
C29 C28 B1 126.44(19) . . ?
C33 C28 B1 119.45(19) . . ?
F1 C29 C30 115.2(2) . . ?
F1 C29 C28 121.3(2) . . ?
C30 C29 C28 123.4(2) . . ?
F2 C30 C31 119.8(2) . . ?
F2 C30 C29 120.3(2) . . ?
C31 C30 C29 119.8(2) . . ?
F3 C31 C32 120.5(3) . . ?
F3 C31 C30 120.1(3) . . ?
C32 C31 C30 119.4(2) . . ?
F4 C32 C31 120.3(2) . . ?
F4 C32 C33 120.4(2) . . ?
C31 C32 C33 119.3(2) . . ?
F5 C33 C32 116.3(2) . . ?
F5 C33 C28 119.5(2) . . ?
C32 C33 C28 124.2(2) . . ?
C35 C34 C39 113.7(2) . . ?
C35 C34 B1 130.1(2) . . ?
C39 C34 B1 116.2(2) . . ?
F6 C35 C34 121.0(2) . . ?
F6 C35 C36 115.0(2) . . ?
C34 C35 C36 124.0(3) . . ?
F7 C36 C37 119.9(2) . . ?
F7 C36 C35 120.5(3) . . ?
C37 C36 C35 119.6(3) . . ?
F8 C37 C36 120.9(3) . . ?
F8 C37 C38 119.5(3) . . ?
C36 C37 C38 119.6(2) . . ?
F9 C38 C37 120.7(2) . . ?
F9 C38 C39 120.3(3) . . ?
C37 C38 C39 118.9(3) . . ?
F10 C39 C38 116.2(2) . . ?
F10 C39 C34 119.6(2) . . ?
C38 C39 C34 124.1(3) . . ?
O2 B1 C12 106.77(16) . . ?
O2 B1 C28 103.59(16) . . ?
C12 B1 C28 118.62(18) . . ?
O2 B1 C34 110.99(17) . . ?
C12 B1 C34 111.38(17) . . ?
C28 B1 C34 105.22(17) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 105.7(13) . . ?
C41 C42 H42A 110.6 . . ?
C43 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 139.5(16) . . ?
C44 C43 H43A 102.2 . . ?
C42 C43 H43A 102.2 . . ?
C44 C43 H43B 102.2 . . ?
C42 C43 H43B 102.2 . . ?
H43A C43 H43B 104.8 . . ?
C45 C44 C43 88.1(10) . . ?
C45 C44 H44A 114.0 . . ?
C43 C44 H44A 114.0 . . ?
C45 C44 H44B 114.0 . . ?
C43 C44 H44B 114.0 . . ?
H44A C44 H44B 111.2 . . ?
C44 C45 C46 114.1(12) . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42B C41B H41D 109.5 . . ?
C42B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C42B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43B C42B C41B 134.8(14) . . ?
C43B C42B H42C 103.5 . . ?
C41B C42B H42C 103.5 . . ?
C43B C42B H42D 103.5 . . ?
C41B C42B H42D 103.5 . . ?
H42C C42B H42D 105.3 . . ?
C42B C43B C44B 138.4(12) . . ?
C42B C43B H43C 102.5 . . ?
C44B C43B H43C 102.5 . . ?
C42B C43B H43D 102.5 . . ?
C44B C43B H43D 102.5 . . ?
H43C C43B H43D 104.9 . . ?
C43B C44B C45B 116.6(11) . . ?
C43B C44B H44C 108.1 . . ?
C45B C44B H44C 108.1 . . ?
C43B C44B H44D 108.1 . . ?
C45B C44B H44D 108.1 . . ?
H44C C44B H44D 107.3 . . ?
C44B C45B C46B 84.6(9) . . ?
C44B C45B H45C 114.5 . . ?
C46B C45B H45C 114.5 . . ?
C44B C45B H45D 114.5 . . ?
C46B C45B H45D 114.5 . . ?
H45C C45B H45D 111.7 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
Cl1 C40 Cl2 115.0(5) . . ?
Cl1 C40 H40A 108.5 . . ?
Cl2 C40 H40A 108.5 . . ?
Cl1 C40 H40B 108.5 . . ?
Cl2 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 P1 C1 C6 167.05(17) . . . . ?
C22 P1 C1 C6 -86.38(18) . . . . ?
C16 P1 C1 C2 -9.6(2) . . . . ?
C22 P1 C1 C2 97.0(2) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
P1 C1 C2 C3 175.81(18) . . . . ?
B1 O2 C2AA C3BA -147.8(2) . . . . ?
B1 O2 C2AA C2BA 88.9(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C7 176.7(2) . . . . ?
C13 O1 C6 C5 32.6(2) . . . . ?
C13 O1 C6 C1 -147.82(18) . . . . ?
C4 C5 C6 O1 -179.45(18) . . . . ?
C7 C5 C6 O1 2.9(3) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C7 C5 C6 C1 -176.62(19) . . . . ?
C2 C1 C6 O1 -179.78(18) . . . . ?
P1 C1 C6 O1 3.3(2) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
P1 C1 C6 C5 -177.10(16) . . . . ?
C6 C5 C7 C8 -37.0(2) . . . . ?
C4 C5 C7 C8 145.5(2) . . . . ?
C6 C5 C7 C14 -160.73(19) . . . . ?
C4 C5 C7 C14 21.8(3) . . . . ?
C6 C5 C7 C15 79.1(2) . . . . ?
C4 C5 C7 C15 -98.3(2) . . . . ?
C5 C7 C8 C13 40.4(2) . . . . ?
C14 C7 C8 C13 163.7(2) . . . . ?
C15 C7 C8 C13 -76.1(2) . . . . ?
C5 C7 C8 C9 -142.9(2) . . . . ?
C14 C7 C8 C9 -19.6(3) . . . . ?
C15 C7 C8 C9 100.6(2) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C10 -175.8(2) . . . . ?
C8 C9 C10 C11 2.8(4) . . . . ?
C9 C10 C11 C12 -2.5(4) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C10 C11 C12 B1 -176.3(2) . . . . ?
C9 C8 C13 O1 173.70(19) . . . . ?
C7 C8 C13 O1 -9.4(3) . . . . ?
C9 C8 C13 C12 -5.4(3) . . . . ?
C7 C8 C13 C12 171.5(2) . . . . ?
C6 O1 C13 C8 -29.1(3) . . . . ?
C6 O1 C13 C12 150.14(18) . . . . ?
C11 C12 C13 C8 5.6(3) . . . . ?
B1 C12 C13 C8 -179.54(19) . . . . ?
C11 C12 C13 O1 -173.56(18) . . . . ?
B1 C12 C13 O1 1.3(3) . . . . ?
C1 P1 C16 C17 -107.5(3) . . . . ?
C22 P1 C16 C17 145.8(3) . . . . ?
C1 P1 C16 C21 72.2(3) . . . . ?
C22 P1 C16 C21 -34.4(3) . . . . ?
C21 C16 C17 C18 -0.8(5) . . . . ?
P1 C16 C17 C18 178.9(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C20 C21 C16 -1.1(5) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
P1 C16 C21 C20 -178.6(3) . . . . ?
C16 P1 C22 C23 -60.7(2) . . . . ?
C1 P1 C22 C23 -167.68(19) . . . . ?
C16 P1 C22 C27 122.9(2) . . . . ?
C1 P1 C22 C27 15.9(2) . . . . ?
C27 C22 C23 C24 -1.0(4) . . . . ?
P1 C22 C23 C24 -177.6(2) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C22 0.9(5) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
P1 C22 C27 C26 176.3(2) . . . . ?
C33 C28 C29 F1 -177.62(19) . . . . ?
B1 C28 C29 F1 -4.2(3) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
B1 C28 C29 C30 173.9(2) . . . . ?
F1 C29 C30 F2 -2.1(3) . . . . ?
C28 C29 C30 F2 179.7(2) . . . . ?
F1 C29 C30 C31 177.9(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
F2 C30 C31 F3 0.3(4) . . . . ?
C29 C30 C31 F3 -179.7(2) . . . . ?
F2 C30 C31 C32 -179.8(2) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
F3 C31 C32 F4 -1.1(4) . . . . ?
C30 C31 C32 F4 179.1(2) . . . . ?
F3 C31 C32 C33 179.6(2) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
F4 C32 C33 F5 2.5(3) . . . . ?
C31 C32 C33 F5 -178.3(2) . . . . ?
F4 C32 C33 C28 -178.8(2) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
C29 C28 C33 F5 178.12(19) . . . . ?
B1 C28 C33 F5 4.2(3) . . . . ?
C29 C28 C33 C32 -0.6(3) . . . . ?
B1 C28 C33 C32 -174.5(2) . . . . ?
C39 C34 C35 F6 -177.5(2) . . . . ?
B1 C34 C35 F6 0.2(4) . . . . ?
C39 C34 C35 C36 1.7(4) . . . . ?
B1 C34 C35 C36 179.3(2) . . . . ?
F6 C35 C36 F7 -1.4(4) . . . . ?
C34 C35 C36 F7 179.4(2) . . . . ?
F6 C35 C36 C37 178.6(2) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
F7 C36 C37 F8 0.0(4) . . . . ?
C35 C36 C37 F8 179.9(2) . . . . ?
F7 C36 C37 C38 179.5(2) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
F8 C37 C38 F9 -0.7(4) . . . . ?
C36 C37 C38 F9 179.8(3) . . . . ?
F8 C37 C38 C39 180.0(2) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
F9 C38 C39 F10 1.5(4) . . . . ?
C37 C38 C39 F10 -179.2(2) . . . . ?
F9 C38 C39 C34 -178.5(2) . . . . ?
C37 C38 C39 C34 0.8(4) . . . . ?
C35 C34 C39 F10 178.3(2) . . . . ?
B1 C34 C39 F10 0.3(3) . . . . ?
C35 C34 C39 C38 -1.8(4) . . . . ?
B1 C34 C39 C38 -179.8(2) . . . . ?
C2AA O2 B1 C12 -53.0(2) . . . . ?
C2AA O2 B1 C28 -179.03(17) . . . . ?
C2AA O2 B1 C34 68.5(2) . . . . ?
C11 C12 B1 O2 109.2(2) . . . . ?
C13 C12 B1 O2 -65.3(2) . . . . ?
C11 C12 B1 C28 -134.5(2) . . . . ?
C13 C12 B1 C28 51.0(3) . . . . ?
C11 C12 B1 C34 -12.2(3) . . . . ?
C13 C12 B1 C34 173.37(19) . . . . ?
C29 C28 B1 O2 133.6(2) . . . . ?
C33 C28 B1 O2 -53.3(2) . . . . ?
C29 C28 B1 C12 15.6(3) . . . . ?
C33 C28 B1 C12 -171.38(19) . . . . ?
C29 C28 B1 C34 -109.8(2) . . . . ?
C33 C28 B1 C34 63.3(2) . . . . ?
C35 C34 B1 O2 2.2(3) . . . . ?
C39 C34 B1 O2 179.82(19) . . . . ?
C35 C34 B1 C12 121.0(3) . . . . ?
C39 C34 B1 C12 -61.4(3) . . . . ?
C35 C34 B1 C28 -109.2(3) . . . . ?
C39 C34 B1 C28 68.4(2) . . . . ?
C41 C42 C43 C44 133(3) . . . . ?
C42 C43 C44 C45 135(3) . . . . ?
C43 C44 C45 C46 88.4(16) . . . . ?
C41B C42B C43B C44B -51(4) . . . . ?
C42B C43B C44B C45B -132(2) . . . . ?
C43B C44B C45B C46B 78.2(15) . . . . ?

_refine_diff_density_max         1.298
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_213pvjh18
_database_code_depnum_ccdc_archive 'CCDC 1872784'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2019-02-07 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          'not measured'
_chemical_formula_moiety         'C55 H48 B F10 O2 P, 1.2(C H2 Cl2)'
_chemical_formula_sum            'C56.20 H50.40 B Cl2.40 F10 O2 P'
_chemical_formula_weight         1074.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.681(4)
_cell_length_b                   20.544(4)
_cell_length_c                   25.330(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10762(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16785
_cell_measurement_theta_min      3.4510
_cell_measurement_theta_max      43.1360

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             4435
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.198
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            180306
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.499
_diffrn_reflns_theta_max         78.001
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11289
_reflns_number_gt                9020
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_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)+(0.1566P)²+9.0917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11289
_refine_ls_number_parameters     771
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2223
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.067
_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 0.30747(3) 0.47675(3) 0.47667(2) 0.02415(18) Uani 1 1 d . . . . .
F1 F 0.25099(10) 0.24486(9) 0.28656(6) 0.0398(4) Uani 1 1 d . . . . .
F2 F 0.29448(12) 0.14301(10) 0.23165(7) 0.0507(5) Uani 1 1 d . . . . .
F3 F 0.39132(12) 0.06778(10) 0.27047(8) 0.0551(6) Uani 1 1 d . . . . .
F4 F 0.44631(12) 0.09885(11) 0.36512(9) 0.0594(6) Uani 1 1 d . . . . .
F5 F 0.40296(10) 0.19735(10) 0.42132(8) 0.0479(5) Uani 1 1 d . . . . .
F6 F 0.42934(8) 0.32625(9) 0.37016(7) 0.0374(4) Uani 1 1 d . . . . .
F7 F 0.47956(9) 0.41220(10) 0.30380(7) 0.0434(4) Uani 1 1 d . . . . .
F8 F 0.40212(10) 0.48667(9) 0.24176(7) 0.0439(5) Uani 1 1 d . . . . .
F9 F 0.27147(9) 0.47224(8) 0.24773(6) 0.0387(4) Uani 1 1 d . . . . .
F10 F 0.21947(8) 0.38294(8) 0.30893(6) 0.0317(4) Uani 1 1 d . . . . .
O1 O 0.21435(9) 0.40121(9) 0.41809(7) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.32836(10) 0.30871(9) 0.43794(7) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.18335(13) 0.45185(13) 0.44212(9) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.22378(13) 0.49537(14) 0.46930(10) 0.0270(5) Uani 1 1 d . . . . .
C3 C 0.19726(13) 0.55102(14) 0.49225(10) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.223987 0.580416 0.511279 0.034 Uiso 1 1 calc R U . . .
C4 C 0.13228(14) 0.56299(14) 0.48715(11) 0.0314(6) Uani 1 1 d . . . . .
H4 H 0.114298 0.601910 0.501093 0.038 Uiso 1 1 calc R U . . .
C5 C 0.09274(14) 0.51829(14) 0.46162(11) 0.0318(6) Uani 1 1 d . . . . .
H5 H 0.047663 0.526752 0.459406 0.038 Uiso 1 1 calc R U . . .
C6 C 0.11714(14) 0.46132(14) 0.43912(10) 0.0282(5) Uani 1 1 d . . . . .
C7 C 0.07548(14) 0.41197(14) 0.41005(11) 0.0319(6) Uani 1 1 d . . . . .
C8 C 0.11137(14) 0.34701(13) 0.40851(10) 0.0284(5) Uani 1 1 d . . . . .
C9 C 0.07895(15) 0.28801(15) 0.40207(11) 0.0343(6) Uani 1 1 d . . . . .
H9 H 0.033124 0.286722 0.404453 0.041 Uiso 1 1 calc R U . . .
C10 C 0.11299(16) 0.23144(15) 0.39226(11) 0.0358(6) Uani 1 1 d . . . . .
H10 H 0.090656 0.191227 0.389043 0.043 Uiso 1 1 calc R U . . .
C11 C 0.17974(15) 0.23328(13) 0.38711(10) 0.0305(6) Uani 1 1 d . . . . .
H11 H 0.201943 0.194134 0.378754 0.037 Uiso 1 1 calc R U . . .
C12 C 0.21573(14) 0.29038(13) 0.39371(9) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.17857(13) 0.34481(13) 0.40702(9) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.06586(18) 0.43468(15) 0.35277(12) 0.0414(7) Uani 1 1 d . . . . .
H14A H 0.043503 0.476738 0.352584 0.062 Uiso 1 1 calc R U . . .
H14B H 0.039877 0.402518 0.333631 0.062 Uiso 1 1 calc R U . . .
H14C H 0.108065 0.439263 0.335583 0.062 Uiso 1 1 calc R U . . .
C15 C 0.00912(16) 0.40527(18) 0.43679(15) 0.0469(8) Uani 1 1 d . . . . .
H15A H 0.015032 0.392130 0.473670 0.070 Uiso 1 1 calc R U . . .
H15B H -0.016482 0.372266 0.418261 0.070 Uiso 1 1 calc R U . . .
H15C H -0.013518 0.447149 0.435499 0.070 Uiso 1 1 calc R U . . .
C16 C 0.33107(13) 0.50925(13) 0.54009(9) 0.0261(5) Uani 1 1 d . . . . .
C17 C 0.35821(13) 0.57162(13) 0.54623(10) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.37227(13) 0.59289(14) 0.59724(10) 0.0292(6) Uani 1 1 d . . . . .
H18 H 0.391037 0.634733 0.601747 0.035 Uiso 1 1 calc R U . . .
C19 C 0.35992(13) 0.55530(15) 0.64178(10) 0.0303(6) Uani 1 1 d . . . . .
C20 C 0.33160(14) 0.49448(14) 0.63445(10) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.322127 0.468580 0.664548 0.036 Uiso 1 1 calc R U . . .
C21 C 0.31671(14) 0.47034(14) 0.58470(10) 0.0289(6) Uani 1 1 d . . . . .
C22 C 0.28466(17) 0.40444(15) 0.58089(11) 0.0375(7) Uani 1 1 d . . . . .
H22A H 0.315103 0.373030 0.565723 0.056 Uiso 1 1 calc R U . . .
H22B H 0.246354 0.407577 0.558255 0.056 Uiso 1 1 calc R U . . .
H22C H 0.271728 0.389970 0.616208 0.056 Uiso 1 1 calc R U . . .
C23 C 0.37357(15) 0.58012(17) 0.69645(10) 0.0365(6) Uani 1 1 d . . . . .
H23A H 0.396538 0.621748 0.694187 0.055 Uiso 1 1 calc R U . . .
H23B H 0.400364 0.548485 0.715426 0.055 Uiso 1 1 calc R U . . .
H23C H 0.332715 0.586304 0.715396 0.055 Uiso 1 1 calc R U . . .
C24 C 0.37054(14) 0.61843(14) 0.50127(10) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.381365 0.661401 0.515559 0.045 Uiso 1 1 calc R U . . .
H24B H 0.331638 0.621797 0.479345 0.045 Uiso 1 1 calc R U . . .
H24C H 0.406589 0.602436 0.479777 0.045 Uiso 1 1 calc R U . . .
C25 C 0.36049(13) 0.50267(13) 0.42427(9) 0.0251(5) Uani 1 1 d . . . . .
C26 C 0.42635(13) 0.48528(13) 0.43100(9) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.47197(14) 0.51251(14) 0.39769(10) 0.0302(6) Uani 1 1 d . . . . .
H27 H 0.516218 0.501466 0.402271 0.036 Uiso 1 1 calc R U . . .
C28 C 0.45486(14) 0.55566(14) 0.35764(11) 0.0319(6) Uani 1 1 d . . . . .
C29 C 0.38934(14) 0.56798(13) 0.34974(10) 0.0293(6) Uani 1 1 d . . . . .
H29 H 0.377023 0.595094 0.321073 0.035 Uiso 1 1 calc R U . . .
C30 C 0.34108(13) 0.54237(13) 0.38192(10) 0.0268(5) Uani 1 1 d . . . . .
C31 C 0.27197(14) 0.55721(14) 0.36755(10) 0.0301(6) Uani 1 1 d . . . . .
H31A H 0.270787 0.580545 0.333818 0.045 Uiso 1 1 calc R U . . .
H31B H 0.252460 0.584302 0.395124 0.045 Uiso 1 1 calc R U . . .
H31C H 0.247683 0.516438 0.364352 0.045 Uiso 1 1 calc R U . . .
C32 C 0.50537(17) 0.58631(18) 0.32280(13) 0.0445(8) Uani 1 1 d . . . . .
H32A H 0.505141 0.564931 0.288212 0.067 Uiso 1 1 calc R U . . .
H32B H 0.548043 0.581227 0.339105 0.067 Uiso 1 1 calc R U . . .
H32C H 0.495798 0.632709 0.318403 0.067 Uiso 1 1 calc R U . . .
C33 C 0.44800(14) 0.43609(15) 0.47133(10) 0.0318(6) Uani 1 1 d . . . . .
H33A H 0.494385 0.427825 0.467104 0.048 Uiso 1 1 calc R U . . .
H33B H 0.424024 0.395422 0.466291 0.048 Uiso 1 1 calc R U . . .
H33C H 0.439704 0.453003 0.506871 0.048 Uiso 1 1 calc R U . . .
C34 C 0.32237(15) 0.22563(14) 0.35834(11) 0.0329(6) Uani 1 1 d . . . . .
C35 C 0.29879(16) 0.20874(14) 0.30891(11) 0.0344(6) Uani 1 1 d . . . . .
C36 C 0.32044(18) 0.15707(15) 0.27889(11) 0.0400(7) Uani 1 1 d . . . . .
C37 C 0.36966(18) 0.11902(15) 0.29814(13) 0.0427(8) Uani 1 1 d . . . . .
C38 C 0.39624(18) 0.13424(16) 0.34646(13) 0.0437(8) Uani 1 1 d . . . . .
C39 C 0.37221(16) 0.18609(15) 0.37534(12) 0.0381(7) Uani 1 1 d . . . . .
C40 C 0.32077(14) 0.35100(13) 0.34601(9) 0.0267(5) Uani 1 1 d . . . . .
C41 C 0.38727(14) 0.36136(14) 0.34101(10) 0.0302(6) Uani 1 1 d . . . . .
C42 C 0.41480(15) 0.40555(15) 0.30682(11) 0.0346(6) Uani 1 1 d . . . . .
C43 C 0.37607(16) 0.44303(14) 0.27511(10) 0.0337(6) Uani 1 1 d . . . . .
C44 C 0.31043(15) 0.43495(14) 0.27779(10) 0.0309(6) Uani 1 1 d . . . . .
C45 C 0.28459(14) 0.38887(13) 0.31180(10) 0.0283(5) Uani 1 1 d . . . . .
C46 C 0.32515(14) 0.27520(13) 0.48388(10) 0.0281(5) Uani 1 1 d . . . . .
C47 C 0.37998(15) 0.27467(15) 0.51560(11) 0.0338(6) Uani 1 1 d . . . . .
H47 H 0.418561 0.294278 0.502897 0.041 Uiso 1 1 calc R U . . .
C48 C 0.37993(15) 0.24624(15) 0.56540(11) 0.0343(6) Uani 1 1 d . . . . .
H48 H 0.418119 0.247721 0.586206 0.041 Uiso 1 1 calc R U . . .
C49 C 0.32491(15) 0.21552(14) 0.58551(10) 0.0304(6) Uani 1 1 d . . . . .
C50 C 0.27128(16) 0.21475(16) 0.55265(11) 0.0377(7) Uani 1 1 d . . . . .
H50 H 0.233318 0.193228 0.564531 0.045 Uiso 1 1 calc R U . . .
C51 C 0.27042(15) 0.24399(16) 0.50313(11) 0.0358(6) Uani 1 1 d . . . . .
H51 H 0.232200 0.242613 0.482350 0.043 Uiso 1 1 calc R U . . .
C52 C 0.32325(15) 0.18262(15) 0.63976(10) 0.0329(6) Uani 1 1 d . . . . .
C53 C 0.38057(17) 0.20228(18) 0.67423(11) 0.0428(7) Uani 1 1 d . . . . .
H53A H 0.420756 0.186766 0.658055 0.064 Uiso 1 1 calc R U . . .
H53B H 0.375772 0.182890 0.709365 0.064 Uiso 1 1 calc R U . . .
H53C H 0.381959 0.249799 0.677410 0.064 Uiso 1 1 calc R U . . .
C54 C 0.26043(17) 0.20098(17) 0.66858(11) 0.0400(7) Uani 1 1 d . . . . .
H54A H 0.258612 0.248292 0.673276 0.060 Uiso 1 1 calc R U . . .
H54B H 0.259422 0.179688 0.703195 0.060 Uiso 1 1 calc R U . . .
H54C H 0.223201 0.186656 0.647651 0.060 Uiso 1 1 calc R U . . .
C55 C 0.32475(18) 0.10798(15) 0.63175(11) 0.0390(7) Uani 1 1 d . . . . .
H55A H 0.287250 0.094595 0.610742 0.058 Uiso 1 1 calc R U . . .
H55B H 0.323398 0.086294 0.666197 0.058 Uiso 1 1 calc R U . . .
H55C H 0.364560 0.095764 0.613252 0.058 Uiso 1 1 calc R U . . .
B1 B 0.29461(16) 0.29348(14) 0.38709(11) 0.0270(6) Uani 1 1 d . . . . .
H1 H 0.3119(16) 0.4091(16) 0.4763(13) 0.032 Uiso 1 1 d . U . . .
Cl1 Cl 0.0263(3) 0.2515(4) 0.2295(3) 0.124(2) Uani 0.4 1 d D U P A 1
Cl2 Cl 0.1301(2) 0.15969(19) 0.22207(14) 0.0911(10) Uani 0.4 1 d D U P A 1
C56 C 0.1050(4) 0.2359(4) 0.2452(5) 0.056(2) Uani 0.4 1 d D U P A 1
H56A H 0.110265 0.237506 0.283991 0.067 Uiso 0.4 1 calc R U P A 1
H56B H 0.132835 0.270099 0.229619 0.067 Uiso 0.4 1 calc R U P A 1
Cl1A Cl 0.0305(7) 0.2648(6) 0.2504(4) 0.095(3) Uani 0.2 1 d D U P B 2
Cl2A Cl 0.0866(7) 0.1635(6) 0.1876(6) 0.161(4) Uani 0.2 1 d D U P B 2
C56A C 0.0993(10) 0.2214(18) 0.2361(15) 0.111(5) Uani 0.2 1 d D U P B 2
H56C H 0.114744 0.199568 0.268604 0.134 Uiso 0.2 1 calc R U P B 2
H56D H 0.133517 0.251828 0.224324 0.134 Uiso 0.2 1 calc R U P B 2
Cl3 Cl 0.5986(4) 0.0962(3) 0.4283(3) 0.0759(17) Uani 0.25 1 d D U P C 1
Cl4 Cl 0.5405(3) 0.2227(3) 0.4457(3) 0.0994(17) Uani 0.25 1 d D U P C 1
C57 C 0.6102(6) 0.1761(6) 0.4467(10) 0.087(3) Uani 0.25 1 d D U P C 1
H57A H 0.642297 0.195999 0.422609 0.104 Uiso 0.25 1 calc R U P C 1
H57B H 0.628518 0.177010 0.482753 0.104 Uiso 0.25 1 calc R U P C 1
Cl3A Cl 0.6324(3) 0.2060(2) 0.4304(3) 0.0987(15) Uani 0.3 1 d D U P D 2
Cl4A Cl 0.5919(3) 0.0735(2) 0.4147(3) 0.0729(15) Uani 0.3 1 d D U P D 2
C57A C 0.5699(6) 0.1547(4) 0.4111(9) 0.084(2) Uani 0.3 1 d D U P D 2
H57C H 0.531875 0.162269 0.434095 0.100 Uiso 0.3 1 calc R U P D 2
H57D H 0.557168 0.165204 0.374406 0.100 Uiso 0.3 1 calc R U P D 2
Cl3B Cl 0.5727(14) 0.2149(11) 0.3963(12) 0.092(5) Uani 0.05 1 d D U P E 3
Cl4B Cl 0.6179(9) 0.0856(10) 0.3682(8) 0.065(4) Uani 0.05 1 d D U P E 3
C57B C 0.610(5) 0.144(2) 0.4171(13) 0.078(5) Uani 0.05 1 d D U P E 3
H57E H 0.652889 0.154364 0.431242 0.094 Uiso 0.05 1 calc R U P E 3
H57F H 0.583803 0.124930 0.446385 0.094 Uiso 0.05 1 calc R U P E 3


_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 C2 1.782(3) . ?
P1 C25 1.802(3) . ?
P1 C16 1.807(3) . ?
P1 H1 1.39(3) . ?
F1 C35 1.360(4) . ?
F2 C36 1.343(4) . ?
F3 C37 1.342(3) . ?
F4 C38 1.351(4) . ?
F5 C39 1.347(4) . ?
F6 C41 1.350(3) . ?
F7 C42 1.349(3) . ?
F8 C43 1.344(3) . ?
F9 C44 1.348(3) . ?
F10 C45 1.354(3) . ?
O1 C1 1.365(3) . ?
O1 C13 1.403(3) . ?
O2 C46 1.354(3) . ?
O2 B1 1.498(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.521(4) . ?
C7 C8 1.528(4) . ?
C7 C15 1.537(4) . ?
C7 C14 1.537(4) . ?
C8 C13 1.391(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C12 B1 1.641(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(4) . ?
C16 C21 1.416(4) . ?
C17 C18 1.395(4) . ?
C17 C24 1.512(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C23 1.502(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.510(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.406(4) . ?
C25 C26 1.418(4) . ?
C26 C27 1.384(4) . ?
C26 C33 1.505(4) . ?
C27 C28 1.393(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 C32 1.505(4) . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.506(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.381(4) . ?
C34 C35 1.388(4) . ?
C34 B1 1.674(4) . ?
C35 C36 1.380(4) . ?
C36 C37 1.373(5) . ?
C37 C38 1.378(5) . ?
C38 C39 1.384(4) . ?
C40 C45 1.384(4) . ?
C40 C41 1.397(4) . ?
C40 B1 1.665(4) . ?
C41 C42 1.378(4) . ?
C42 C43 1.371(4) . ?
C43 C44 1.369(4) . ?
C44 C45 1.387(4) . ?
C46 C51 1.389(4) . ?
C46 C47 1.390(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 C52 1.532(4) . ?
C50 C51 1.391(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.527(4) . ?
C52 C54 1.537(4) . ?
C52 C55 1.547(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
Cl1 C56 1.705(7) . ?
Cl2 C56 1.750(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl1A C56A 1.718(8) . ?
Cl2A C56A 1.730(8) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
Cl3 C57 1.722(8) . ?
Cl4 C57 1.730(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Cl3A C57A 1.738(8) . ?
Cl4A C57A 1.732(8) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
Cl3B C57B 1.732(8) . ?
Cl4B C57B 1.730(8) . ?
C57B H57E 0.9900 . ?
C57B H57F 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
C2 P1 C25 116.76(12) . . ?
C2 P1 C16 106.04(12) . . ?
C25 P1 C16 112.41(12) . . ?
C2 P1 H1 106.1(14) . . ?
C25 P1 H1 104.4(14) . . ?
C16 P1 H1 110.9(14) . . ?
C1 O1 C13 118.1(2) . . ?
C46 O2 B1 127.6(2) . . ?
O1 C1 C6 123.1(2) . . ?
O1 C1 C2 115.1(2) . . ?
C6 C1 C2 121.7(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 P1 120.9(2) . . ?
C1 C2 P1 119.5(2) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 116.9(3) . . ?
C1 C6 C7 119.5(2) . . ?
C5 C6 C7 123.5(3) . . ?
C6 C7 C8 108.6(2) . . ?
C6 C7 C15 110.6(2) . . ?
C8 C7 C15 111.5(3) . . ?
C6 C7 C14 109.1(2) . . ?
C8 C7 C14 107.7(2) . . ?
C15 C7 C14 109.1(3) . . ?
C13 C8 C9 116.7(3) . . ?
C13 C8 C7 121.0(2) . . ?
C9 C8 C7 121.9(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 122.8(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 114.0(3) . . ?
C13 C12 B1 122.7(2) . . ?
C11 C12 B1 123.3(2) . . ?
C8 C13 C12 125.6(3) . . ?
C8 C13 O1 119.7(2) . . ?
C12 C13 O1 114.8(2) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.6(2) . . ?
C17 C16 P1 122.84(19) . . ?
C21 C16 P1 116.4(2) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 C24 117.6(2) . . ?
C16 C17 C24 124.3(2) . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 117.9(2) . . ?
C18 C19 C23 121.6(3) . . ?
C20 C19 C23 120.4(3) . . ?
C21 C20 C19 122.3(2) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C22 118.4(2) . . ?
C16 C21 C22 123.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.8(2) . . ?
C30 C25 P1 124.0(2) . . ?
C26 C25 P1 114.92(19) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 C33 118.8(2) . . ?
C25 C26 C33 122.4(2) . . ?
C26 C27 C28 121.9(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 C32 121.1(3) . . ?
C29 C28 C32 121.0(3) . . ?
C30 C29 C28 123.0(3) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 C25 117.5(3) . . ?
C29 C30 C31 117.5(2) . . ?
C25 C30 C31 124.9(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 113.4(3) . . ?
C39 C34 B1 127.6(3) . . ?
C35 C34 B1 118.7(3) . . ?
F1 C35 C36 115.2(3) . . ?
F1 C35 C34 119.6(2) . . ?
C36 C35 C34 125.1(3) . . ?
F2 C36 C37 119.4(3) . . ?
F2 C36 C35 121.8(3) . . ?
C37 C36 C35 118.9(3) . . ?
F3 C37 C36 120.6(3) . . ?
F3 C37 C38 120.6(3) . . ?
C36 C37 C38 118.8(3) . . ?
F4 C38 C37 119.6(3) . . ?
F4 C38 C39 120.3(3) . . ?
C37 C38 C39 120.1(3) . . ?
F5 C39 C34 121.4(3) . . ?
F5 C39 C38 114.8(3) . . ?
C34 C39 C38 123.8(3) . . ?
C45 C40 C41 112.9(2) . . ?
C45 C40 B1 127.9(2) . . ?
C41 C40 B1 119.0(2) . . ?
F6 C41 C42 115.4(3) . . ?
F6 C41 C40 120.2(2) . . ?
C42 C41 C40 124.3(3) . . ?
F7 C42 C43 119.3(3) . . ?
F7 C42 C41 120.9(3) . . ?
C43 C42 C41 119.8(3) . . ?
F8 C43 C44 120.6(3) . . ?
F8 C43 C42 120.6(3) . . ?
C44 C43 C42 118.8(3) . . ?
F9 C44 C43 119.7(2) . . ?
F9 C44 C45 120.6(3) . . ?
C43 C44 C45 119.7(3) . . ?
F10 C45 C40 121.4(2) . . ?
F10 C45 C44 114.3(2) . . ?
C40 C45 C44 124.4(3) . . ?
O2 C46 C51 125.2(3) . . ?
O2 C46 C47 117.5(3) . . ?
C51 C46 C47 117.3(2) . . ?
C46 C47 C48 121.8(3) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 121.4(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 115.9(3) . . ?
C50 C49 C52 121.0(3) . . ?
C48 C49 C52 123.0(3) . . ?
C49 C50 C51 123.1(3) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C46 C51 C50 120.3(3) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C49 112.3(3) . . ?
C53 C52 C54 108.6(2) . . ?
C49 C52 C54 109.7(2) . . ?
C53 C52 C55 108.8(3) . . ?
C49 C52 C55 108.6(2) . . ?
C54 C52 C55 108.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O2 B1 C12 112.6(2) . . ?
O2 B1 C40 103.8(2) . . ?
C12 B1 C40 114.5(2) . . ?
O2 B1 C34 112.8(2) . . ?
C12 B1 C34 110.7(2) . . ?
C40 B1 C34 102.0(2) . . ?
Cl1 C56 Cl2 112.0(5) . . ?
Cl1 C56 H56A 109.2 . . ?
Cl2 C56 H56A 109.2 . . ?
Cl1 C56 H56B 109.2 . . ?
Cl2 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
Cl1A C56A Cl2A 112.3(7) . . ?
Cl1A C56A H56C 109.1 . . ?
Cl2A C56A H56C 109.1 . . ?
Cl1A C56A H56D 109.1 . . ?
Cl2A C56A H56D 109.1 . . ?
H56C C56A H56D 107.9 . . ?
Cl3 C57 Cl4 114.1(7) . . ?
Cl3 C57 H57A 108.7 . . ?
Cl4 C57 H57A 108.7 . . ?
Cl3 C57 H57B 108.7 . . ?
Cl4 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
Cl4A C57A Cl3A 111.9(6) . . ?
Cl4A C57A H57C 109.2 . . ?
Cl3A C57A H57C 109.2 . . ?
Cl4A C57A H57D 109.2 . . ?
Cl3A C57A H57D 109.2 . . ?
H57C C57A H57D 107.9 . . ?
Cl4B C57B Cl3B 114.1(8) . . ?
Cl4B C57B H57E 108.7 . . ?
Cl3B C57B H57E 108.7 . . ?
Cl4B C57B H57F 108.7 . . ?
Cl3B C57B H57F 108.7 . . ?
H57E C57B H57F 107.6 . . ?

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
C13 O1 C1 C6 -24.2(4) . . . . ?
C13 O1 C1 C2 157.5(2) . . . . ?
O1 C1 C2 C3 175.8(2) . . . . ?
C6 C1 C2 C3 -2.5(4) . . . . ?
O1 C1 C2 P1 -7.2(3) . . . . ?
C6 C1 C2 P1 174.5(2) . . . . ?
C25 P1 C2 C3 -95.4(2) . . . . ?
C16 P1 C2 C3 30.7(3) . . . . ?
C25 P1 C2 C1 87.6(2) . . . . ?
C16 P1 C2 C1 -146.3(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
P1 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 3.3(4) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
O1 C1 C6 C5 -174.4(2) . . . . ?
C2 C1 C6 C5 3.8(4) . . . . ?
O1 C1 C6 C7 3.0(4) . . . . ?
C2 C1 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C1 C6 C7 C8 22.9(3) . . . . ?
C5 C6 C7 C8 -159.9(3) . . . . ?
C1 C6 C7 C15 145.7(3) . . . . ?
C5 C6 C7 C15 -37.1(4) . . . . ?
C1 C6 C7 C14 -94.2(3) . . . . ?
C5 C6 C7 C14 82.9(3) . . . . ?
C6 C7 C8 C13 -31.1(3) . . . . ?
C15 C7 C8 C13 -153.3(3) . . . . ?
C14 C7 C8 C13 87.0(3) . . . . ?
C6 C7 C8 C9 156.8(2) . . . . ?
C15 C7 C8 C9 34.6(4) . . . . ?
C14 C7 C8 C9 -85.1(3) . . . . ?
C13 C8 C9 C10 -2.9(4) . . . . ?
C7 C8 C9 C10 169.4(3) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
C9 C10 C11 C12 2.9(4) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C10 C11 C12 B1 -179.3(2) . . . . ?
C9 C8 C13 C12 7.8(4) . . . . ?
C7 C8 C13 C12 -164.7(2) . . . . ?
C9 C8 C13 O1 -174.1(2) . . . . ?
C7 C8 C13 O1 13.4(4) . . . . ?
C11 C12 C13 C8 -6.9(4) . . . . ?
B1 C12 C13 C8 173.7(2) . . . . ?
C11 C12 C13 O1 174.9(2) . . . . ?
B1 C12 C13 O1 -4.5(3) . . . . ?
C1 O1 C13 C8 15.5(3) . . . . ?
C1 O1 C13 C12 -166.2(2) . . . . ?
C2 P1 C16 C17 -93.8(2) . . . . ?
C25 P1 C16 C17 34.9(3) . . . . ?
C2 P1 C16 C21 81.9(2) . . . . ?
C25 P1 C16 C21 -149.4(2) . . . . ?
C21 C16 C17 C18 1.9(4) . . . . ?
P1 C16 C17 C18 177.5(2) . . . . ?
C21 C16 C17 C24 -175.3(3) . . . . ?
P1 C16 C17 C24 0.2(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C24 C17 C18 C19 176.7(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C17 C18 C19 C23 -178.1(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C23 C19 C20 C21 178.4(3) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C19 C20 C21 C22 -178.6(3) . . . . ?
C17 C16 C21 C20 -1.7(4) . . . . ?
P1 C16 C21 C20 -177.5(2) . . . . ?
C17 C16 C21 C22 177.0(3) . . . . ?
P1 C16 C21 C22 1.2(4) . . . . ?
C2 P1 C25 C30 7.5(3) . . . . ?
C16 P1 C25 C30 -115.3(2) . . . . ?
C2 P1 C25 C26 -178.30(19) . . . . ?
C16 P1 C25 C26 58.8(2) . . . . ?
C30 C25 C26 C27 5.3(4) . . . . ?
P1 C25 C26 C27 -169.0(2) . . . . ?
C30 C25 C26 C33 -171.8(2) . . . . ?
P1 C25 C26 C33 13.8(3) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C33 C26 C27 C28 176.5(3) . . . . ?
C26 C27 C28 C29 -3.8(4) . . . . ?
C26 C27 C28 C32 178.2(3) . . . . ?
C27 C28 C29 C30 4.0(4) . . . . ?
C32 C28 C29 C30 -178.0(3) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C28 C29 C30 C31 -177.4(3) . . . . ?
C26 C25 C30 C29 -5.1(4) . . . . ?
P1 C25 C30 C29 168.7(2) . . . . ?
C26 C25 C30 C31 172.5(2) . . . . ?
P1 C25 C30 C31 -13.7(4) . . . . ?
C39 C34 C35 F1 -177.9(3) . . . . ?
B1 C34 C35 F1 -4.3(4) . . . . ?
C39 C34 C35 C36 1.5(5) . . . . ?
B1 C34 C35 C36 175.1(3) . . . . ?
F1 C35 C36 F2 -1.7(4) . . . . ?
C34 C35 C36 F2 178.9(3) . . . . ?
F1 C35 C36 C37 178.6(3) . . . . ?
C34 C35 C36 C37 -0.8(5) . . . . ?
F2 C36 C37 F3 -0.7(5) . . . . ?
C35 C36 C37 F3 179.0(3) . . . . ?
F2 C36 C37 C38 179.5(3) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
F3 C37 C38 F4 2.7(5) . . . . ?
C36 C37 C38 F4 -177.5(3) . . . . ?
F3 C37 C38 C39 -178.1(3) . . . . ?
C36 C37 C38 C39 1.7(5) . . . . ?
C35 C34 C39 F5 176.8(3) . . . . ?
B1 C34 C39 F5 3.8(5) . . . . ?
C35 C34 C39 C38 -0.6(5) . . . . ?
B1 C34 C39 C38 -173.5(3) . . . . ?
F4 C38 C39 F5 0.7(5) . . . . ?
C37 C38 C39 F5 -178.4(3) . . . . ?
F4 C38 C39 C34 178.2(3) . . . . ?
C37 C38 C39 C34 -1.0(5) . . . . ?
C45 C40 C41 F6 -177.4(2) . . . . ?
B1 C40 C41 F6 -1.7(4) . . . . ?
C45 C40 C41 C42 1.5(4) . . . . ?
B1 C40 C41 C42 177.2(2) . . . . ?
F6 C41 C42 F7 -0.2(4) . . . . ?
C40 C41 C42 F7 -179.2(2) . . . . ?
F6 C41 C42 C43 179.3(2) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
F7 C42 C43 F8 -0.9(4) . . . . ?
C41 C42 C43 F8 179.6(2) . . . . ?
F7 C42 C43 C44 178.7(2) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
F8 C43 C44 F9 -1.7(4) . . . . ?
C42 C43 C44 F9 178.7(2) . . . . ?
F8 C43 C44 C45 178.9(2) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C41 C40 C45 F10 176.4(2) . . . . ?
B1 C40 C45 F10 1.1(4) . . . . ?
C41 C40 C45 C44 -3.2(4) . . . . ?
B1 C40 C45 C44 -178.4(2) . . . . ?
F9 C44 C45 F10 4.0(4) . . . . ?
C43 C44 C45 F10 -176.7(2) . . . . ?
F9 C44 C45 C40 -176.5(2) . . . . ?
C43 C44 C45 C40 2.9(4) . . . . ?
B1 O2 C46 C51 -35.7(4) . . . . ?
B1 O2 C46 C47 147.7(3) . . . . ?
O2 C46 C47 C48 174.6(3) . . . . ?
C51 C46 C47 C48 -2.2(4) . . . . ?
C46 C47 C48 C49 1.4(5) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C47 C48 C49 C52 178.9(3) . . . . ?
C48 C49 C50 C51 -1.8(5) . . . . ?
C52 C49 C50 C51 179.9(3) . . . . ?
O2 C46 C51 C50 -175.5(3) . . . . ?
C47 C46 C51 C50 1.1(4) . . . . ?
C49 C50 C51 C46 0.9(5) . . . . ?
C50 C49 C52 C53 -166.8(3) . . . . ?
C48 C49 C52 C53 15.0(4) . . . . ?
C50 C49 C52 C54 -45.9(4) . . . . ?
C48 C49 C52 C54 135.9(3) . . . . ?
C50 C49 C52 C55 72.9(4) . . . . ?
C48 C49 C52 C55 -105.3(3) . . . . ?
C46 O2 B1 C12 57.8(3) . . . . ?
C46 O2 B1 C40 -177.9(2) . . . . ?
C46 O2 B1 C34 -68.3(3) . . . . ?
C13 C12 B1 O2 65.3(3) . . . . ?
C11 C12 B1 O2 -114.1(3) . . . . ?
C13 C12 B1 C40 -52.9(3) . . . . ?
C11 C12 B1 C40 127.7(3) . . . . ?
C13 C12 B1 C34 -167.5(2) . . . . ?
C11 C12 B1 C34 13.2(3) . . . . ?
C45 C40 B1 O2 -133.4(3) . . . . ?
C41 C40 B1 O2 51.6(3) . . . . ?
C45 C40 B1 C12 -10.4(4) . . . . ?
C41 C40 B1 C12 174.7(2) . . . . ?
C45 C40 B1 C34 109.2(3) . . . . ?
C41 C40 B1 C34 -65.8(3) . . . . ?
C39 C34 B1 O2 -2.4(4) . . . . ?
C35 C34 B1 O2 -175.0(2) . . . . ?
C39 C34 B1 C12 -129.5(3) . . . . ?
C35 C34 B1 C12 57.9(3) . . . . ?
C39 C34 B1 C40 108.3(3) . . . . ?
C35 C34 B1 C40 -64.3(3) . . . . ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.096

