# 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_soc2
_database_code_depnum_ccdc_archive 'CCDC 1904487'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            '2a in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H13 B F15 O P S'
_chemical_formula_weight         844.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0001(3)
_cell_length_b                   29.9868(8)
_cell_length_c                   10.9105(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.102(3)
_cell_angle_gamma                90
_cell_volume                     3253.21(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25439
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      61.30

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    2.470
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  1.701
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            17238
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.334
_diffrn_reflns_theta_max         60.919
_diffrn_reflns_theta_full        60.919
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             4779
_reflns_number_gt                4000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'X-Area Integrate 1.71.0.0 (STOE, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+8.2430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4779
_refine_ls_number_parameters     659
_refine_ls_number_restraints     1259
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.072
_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
O1 O 0.5637(3) 0.59218(9) 0.3816(2) 0.0326(7) Uani 1 1 d . . . . .
B1 B 0.5104(5) 0.61227(17) 0.2558(4) 0.0331(11) Uani 1 1 d . . . . .
P1 P 0.6160(10) 0.6112(3) 0.5132(9) 0.0299(16) Uani 0.653(4) 1 d D U P A 1
C11 C 0.4778(13) 0.6201(3) 0.5981(14) 0.033(2) Uani 0.653(4) 1 d D U P A 1
C12 C 0.4093(13) 0.5831(4) 0.6303(16) 0.040(3) Uani 0.653(4) 1 d D U P A 1
H12 H 0.442062 0.554493 0.611268 0.048 Uiso 0.653(4) 1 calc R U P A 1
C13 C 0.2922(17) 0.5861(5) 0.691(2) 0.051(3) Uani 0.653(4) 1 d D U P A 1
H13 H 0.250050 0.559810 0.716502 0.061 Uiso 0.653(4) 1 calc R U P A 1
C14 C 0.2398(10) 0.6268(3) 0.7114(13) 0.043(2) Uani 0.653(4) 1 d D U P A 1
H14 H 0.157162 0.628765 0.746755 0.051 Uiso 0.653(4) 1 calc R U P A 1
C15 C 0.3063(7) 0.6668(3) 0.6812(6) 0.0383(15) Uani 0.653(4) 1 d D U P A 1
C16 C 0.2517(7) 0.7088(2) 0.7055(6) 0.0435(17) Uani 0.653(4) 1 d D U P A 1
H16 H 0.170099 0.710662 0.742512 0.052 Uiso 0.653(4) 1 calc R U P A 1
C17 C 0.3165(8) 0.7471(3) 0.6758(7) 0.0458(19) Uani 0.653(4) 1 d D U P A 1
H17 H 0.278035 0.775343 0.690359 0.055 Uiso 0.653(4) 1 calc R U P A 1
C18 C 0.4370(7) 0.7449(3) 0.6249(7) 0.0411(17) Uani 0.653(4) 1 d D U P A 1
H18 H 0.481318 0.771887 0.607663 0.049 Uiso 0.653(4) 1 calc R U P A 1
C19 C 0.4960(8) 0.7042(2) 0.5978(7) 0.0328(18) Uani 0.653(4) 1 d D U P A 1
C20 C 0.4275(8) 0.6645(3) 0.6250(8) 0.0312(17) Uani 0.653(4) 1 d D U P A 1
C21 C 0.6268(8) 0.7034(3) 0.5491(7) 0.0336(17) Uani 0.653(4) 1 d D U P A 1
C22 C 0.6914(11) 0.6642(3) 0.5102(12) 0.031(2) Uani 0.653(4) 1 d D U P A 1
C23 C 0.8186(9) 0.6721(3) 0.4767(12) 0.033(2) Uani 0.653(4) 1 d D U P A 1
H23 H 0.876194 0.649607 0.450414 0.040 Uiso 0.653(4) 1 calc R U P A 1
S24 S 0.8587(3) 0.72675(10) 0.4883(4) 0.0440(8) Uani 0.653(4) 1 d D U P A 1
C25 C 0.7081(11) 0.7405(3) 0.5379(13) 0.038(2) Uani 0.653(4) 1 d D U P A 1
H25 H 0.682569 0.770127 0.555891 0.045 Uiso 0.653(4) 1 calc R U P A 1
C31 C 0.7235(4) 0.57101(15) 0.5805(4) 0.0350(10) Uani 1 1 d . . . . .
C32 C 0.7983(5) 0.58102(18) 0.6905(4) 0.0486(12) Uani 1 1 d . . . . .
H32 H 0.788681 0.609250 0.728103 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8875(5) 0.54998(19) 0.7463(5) 0.0584(14) Uani 1 1 d . . . . .
H33 H 0.939116 0.557139 0.821924 0.070 Uiso 1 1 calc R U . . .
C34 C 0.9020(5) 0.50922(18) 0.6938(5) 0.0532(13) Uani 1 1 d . . . . .
H34 H 0.963422 0.488147 0.732871 0.064 Uiso 1 1 calc R U . . .
C35 C 0.8282(6) 0.49871(18) 0.5851(5) 0.0633(15) Uani 1 1 d . . . . .
H35 H 0.837894 0.470321 0.548403 0.076 Uiso 1 1 calc R U . . .
C36 C 0.7387(5) 0.52983(16) 0.5283(5) 0.0562(14) Uani 1 1 d . . . . .
H36 H 0.687583 0.522526 0.452568 0.067 Uiso 1 1 calc R U . . .
C51 C 0.4143(4) 0.65428(15) 0.2871(4) 0.0345(9) Uani 1 1 d . . . . .
C46 C 0.4711(4) 0.52922(15) 0.1772(4) 0.0336(9) Uani 1 1 d . . . . .
F46 F 0.5913(2) 0.51868(8) 0.2419(2) 0.0404(6) Uani 1 1 d . . . . .
C45 C 0.4070(4) 0.49455(15) 0.1126(4) 0.0397(10) Uani 1 1 d . . . . .
F45 F 0.4583(3) 0.45302(8) 0.1174(2) 0.0509(7) Uani 1 1 d . . . . .
C44 C 0.2891(5) 0.50324(16) 0.0396(4) 0.0426(11) Uani 1 1 d . . . . .
F44 F 0.2243(3) 0.47027(9) -0.0260(3) 0.0599(8) Uani 1 1 d . . . . .
C43 C 0.2397(4) 0.54582(17) 0.0334(4) 0.0428(11) Uani 1 1 d . . . . .
F43 F 0.1250(2) 0.55472(10) -0.0392(2) 0.0579(8) Uani 1 1 d . . . . .
C42 C 0.3068(4) 0.57925(15) 0.1004(4) 0.0355(10) Uani 1 1 d . . . . .
F42 F 0.2503(2) 0.62025(8) 0.0870(2) 0.0420(6) Uani 1 1 d . . . . .
C41 C 0.4246(4) 0.57262(14) 0.1781(4) 0.0313(9) Uani 1 1 d . . . . .
C52 C 0.2945(4) 0.64569(15) 0.3372(4) 0.0385(10) Uani 1 1 d . . . . .
F52 F 0.2553(2) 0.60352(8) 0.3539(2) 0.0444(6) Uani 1 1 d . . . . .
C53 C 0.2088(5) 0.67850(17) 0.3708(4) 0.0469(11) Uani 1 1 d . . . . .
F53 F 0.0941(3) 0.66755(10) 0.4188(3) 0.0623(8) Uani 1 1 d . . . . .
C54 C 0.2423(5) 0.72197(17) 0.3607(4) 0.0493(12) Uani 1 1 d . . . . .
F54 F 0.1615(3) 0.75421(10) 0.3973(3) 0.0683(9) Uani 1 1 d . . . . .
C55 C 0.3617(5) 0.73282(15) 0.3148(4) 0.0446(11) Uani 1 1 d . . . . .
F55 F 0.3994(3) 0.77564(9) 0.3061(3) 0.0618(8) Uani 1 1 d . . . . .
C56 C 0.4434(4) 0.69896(15) 0.2789(4) 0.0391(10) Uani 1 1 d . . . . .
F56 F 0.5592(3) 0.71211(8) 0.2351(2) 0.0480(7) Uani 1 1 d . . . . .
C61 C 0.6356(4) 0.62331(14) 0.1766(4) 0.0329(9) Uani 1 1 d . . . . .
C62 C 0.6111(4) 0.64013(14) 0.0571(4) 0.0352(10) Uani 1 1 d . . . . .
F62 F 0.4834(2) 0.65226(8) 0.0158(2) 0.0421(6) Uani 1 1 d . . . . .
C63 C 0.7051(4) 0.64478(15) -0.0237(4) 0.0385(10) Uani 1 1 d . . . . .
F63 F 0.6698(3) 0.65876(9) -0.1408(2) 0.0481(7) Uani 1 1 d . . . . .
C64 C 0.8369(4) 0.63382(16) 0.0128(4) 0.0430(11) Uani 1 1 d . . . . .
F64 F 0.9319(3) 0.63851(9) -0.0650(2) 0.0539(7) Uani 1 1 d . . . . .
C65 C 0.8694(4) 0.61711(15) 0.1292(4) 0.0389(10) Uani 1 1 d . . . . .
F65 F 0.9967(2) 0.60508(9) 0.1661(2) 0.0513(7) Uani 1 1 d . . . . .
C66 C 0.7700(4) 0.61158(14) 0.2062(4) 0.0346(10) Uani 1 1 d . . . . .
F66 F 0.8125(2) 0.59212(8) 0.3160(2) 0.0387(6) Uani 1 1 d . . . . .
P1B P 0.5889(19) 0.6096(5) 0.5070(18) 0.027(3) Uani 0.347(4) 1 d D U P A 2
C11B C 0.6485(17) 0.6651(6) 0.531(2) 0.026(3) Uani 0.347(4) 1 d D U P A 2
C12B C 0.7698(19) 0.6761(6) 0.492(2) 0.032(4) Uani 0.347(4) 1 d D U P A 2
H12B H 0.824728 0.653012 0.464414 0.038 Uiso 0.347(4) 1 calc R U P A 2
C13B C 0.8154(19) 0.7203(7) 0.490(3) 0.041(4) Uani 0.347(4) 1 d D U P A 2
H13B H 0.900719 0.726617 0.463127 0.049 Uiso 0.347(4) 1 calc R U P A 2
C14B C 0.7389(19) 0.7539(6) 0.526(3) 0.038(4) Uani 0.347(4) 1 d D U P A 2
H14B H 0.769707 0.783769 0.522793 0.045 Uiso 0.347(4) 1 calc R U P A 2
C15B C 0.6111(12) 0.7447(4) 0.5702(10) 0.032(2) Uani 0.347(4) 1 d D U P A 2
C16B C 0.5336(11) 0.7798(4) 0.6093(10) 0.036(3) Uani 0.347(4) 1 d D U P A 2
H16B H 0.563707 0.809736 0.603676 0.043 Uiso 0.347(4) 1 calc R U P A 2
C17B C 0.4140(12) 0.7710(4) 0.6558(12) 0.038(3) Uani 0.347(4) 1 d D U P A 2
H17B H 0.360555 0.794807 0.680977 0.046 Uiso 0.347(4) 1 calc R U P A 2
C18B C 0.3717(14) 0.7279(4) 0.6660(12) 0.034(3) Uani 0.347(4) 1 d D U P A 2
H18B H 0.289330 0.722596 0.699749 0.040 Uiso 0.347(4) 1 calc R U P A 2
C19B C 0.4436(13) 0.6914(4) 0.6293(14) 0.031(3) Uani 0.347(4) 1 d D U P A 2
C20B C 0.5667(15) 0.7006(4) 0.5786(13) 0.025(3) Uani 0.347(4) 1 d D U P A 2
C21B C 0.3955(15) 0.6461(4) 0.6447(15) 0.033(3) Uani 0.347(4) 1 d D U P A 2
C22B C 0.453(2) 0.6075(6) 0.596(3) 0.032(4) Uani 0.347(4) 1 d D U P A 2
C23B C 0.392(3) 0.5684(6) 0.625(3) 0.039(5) Uani 0.347(4) 1 d D U P A 2
H23B H 0.420058 0.539601 0.602467 0.047 Uiso 0.347(4) 1 calc R U P A 2
S24B S 0.2587(9) 0.5781(3) 0.7047(12) 0.0532(17) Uani 0.347(4) 1 d D U P A 2
C25B C 0.2857(18) 0.6347(6) 0.708(2) 0.038(4) Uani 0.347(4) 1 d D U P A 2
H25B H 0.232859 0.655547 0.747143 0.046 Uiso 0.347(4) 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
O1 P1B 1.462(18) . ?
O1 B1 1.541(5) . ?
O1 P1 1.581(10) . ?
B1 C61 1.629(6) . ?
B1 C51 1.642(6) . ?
B1 C41 1.648(6) . ?
P1 C31 1.726(11) . ?
P1 C22 1.762(14) . ?
P1 C11 1.764(13) . ?
C11 C12 1.369(12) . ?
C11 C20 1.464(12) . ?
C12 C13 1.406(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(9) . ?
C15 C20 1.417(9) . ?
C16 C17 1.374(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(11) . ?
C19 C21 1.464(9) . ?
C21 C25 1.392(12) . ?
C21 C22 1.426(11) . ?
C22 C23 1.381(11) . ?
C23 S24 1.689(10) . ?
C23 H23 0.9500 . ?
S24 C25 1.705(10) . ?
C25 H25 0.9500 . ?
C31 C36 1.375(6) . ?
C31 C32 1.378(6) . ?
C31 P1B 1.888(18) . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C51 C56 1.376(6) . ?
C51 C52 1.393(6) . ?
C46 F46 1.365(4) . ?
C46 C45 1.376(6) . ?
C46 C41 1.382(6) . ?
C45 F45 1.346(5) . ?
C45 C44 1.376(6) . ?
C44 F44 1.346(5) . ?
C44 C43 1.368(7) . ?
C43 F43 1.350(5) . ?
C43 C42 1.373(6) . ?
C42 F42 1.355(5) . ?
C42 C41 1.390(5) . ?
C52 F52 1.342(5) . ?
C52 C53 1.379(6) . ?
C53 F53 1.352(5) . ?
C53 C54 1.353(7) . ?
C54 F54 1.347(5) . ?
C54 C55 1.382(7) . ?
C55 F55 1.344(5) . ?
C55 C56 1.385(6) . ?
C56 F56 1.358(5) . ?
C61 C66 1.394(6) . ?
C61 C62 1.395(6) . ?
C62 F62 1.358(5) . ?
C62 C63 1.362(6) . ?
C63 F63 1.356(5) . ?
C63 C64 1.376(6) . ?
C64 F64 1.347(5) . ?
C64 C65 1.372(6) . ?
C65 F65 1.343(5) . ?
C65 C66 1.377(6) . ?
C66 F66 1.359(5) . ?
P1B C22B 1.75(2) . ?
P1B C11B 1.78(2) . ?
C11B C12B 1.370(16) . ?
C11B C20B 1.469(17) . ?
C12B C13B 1.40(2) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.35(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.439(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.400(13) . ?
C15B C20B 1.401(14) . ?
C16B C17B 1.374(14) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.368(14) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.391(15) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.429(15) . ?
C19B C21B 1.457(14) . ?
C21B C25B 1.398(17) . ?
C21B C22B 1.421(17) . ?
C22B C23B 1.374(17) . ?
C23B S24B 1.688(18) . ?
C23B H23B 0.9500 . ?
S24B C25B 1.720(17) . ?
C25B H25B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1B O1 B1 134.6(7) . . ?
B1 O1 P1 135.8(4) . . ?
O1 B1 C61 109.8(3) . . ?
O1 B1 C51 105.6(3) . . ?
C61 B1 C51 117.0(4) . . ?
O1 B1 C41 106.7(3) . . ?
C61 B1 C41 105.1(3) . . ?
C51 B1 C41 112.1(3) . . ?
O1 P1 C31 105.4(4) . . ?
O1 P1 C22 114.2(8) . . ?
C31 P1 C22 112.9(7) . . ?
O1 P1 C11 109.2(8) . . ?
C31 P1 C11 111.7(7) . . ?
C22 P1 C11 103.5(5) . . ?
C12 C11 C20 119.6(9) . . ?
C12 C11 P1 117.0(8) . . ?
C20 C11 P1 123.3(8) . . ?
C11 C12 C13 122.3(10) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 119.3(11) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.3(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C20 119.4(7) . . ?
C16 C15 C14 120.5(7) . . ?
C20 C15 C14 120.0(7) . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 122.1(8) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117.6(7) . . ?
C18 C19 C21 120.3(7) . . ?
C20 C19 C21 122.0(6) . . ?
C15 C20 C19 120.2(7) . . ?
C15 C20 C11 117.3(8) . . ?
C19 C20 C11 122.5(7) . . ?
C25 C21 C22 110.2(7) . . ?
C25 C21 C19 124.8(8) . . ?
C22 C21 C19 125.0(8) . . ?
C23 C22 C21 113.5(8) . . ?
C23 C22 P1 124.5(7) . . ?
C21 C22 P1 122.0(8) . . ?
C22 C23 S24 111.3(7) . . ?
C22 C23 H23 124.4 . . ?
S24 C23 H23 124.4 . . ?
C23 S24 C25 92.8(4) . . ?
C21 C25 S24 112.2(7) . . ?
C21 C25 H25 123.9 . . ?
S24 C25 H25 123.9 . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 P1 122.8(4) . . ?
C32 C31 P1 118.3(5) . . ?
C36 C31 P1B 118.7(6) . . ?
C32 C31 P1B 122.2(6) . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.8(5) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C56 C51 C52 113.7(4) . . ?
C56 C51 B1 126.9(4) . . ?
C52 C51 B1 119.1(4) . . ?
F46 C46 C45 115.3(4) . . ?
F46 C46 C41 119.5(3) . . ?
C45 C46 C41 125.2(4) . . ?
F45 C45 C44 119.8(4) . . ?
F45 C45 C46 121.6(4) . . ?
C44 C45 C46 118.5(4) . . ?
F44 C44 C43 120.6(4) . . ?
F44 C44 C45 120.2(4) . . ?
C43 C44 C45 119.2(4) . . ?
F43 C43 C44 119.6(4) . . ?
F43 C43 C42 120.3(4) . . ?
C44 C43 C42 120.1(4) . . ?
F42 C42 C43 115.5(4) . . ?
F42 C42 C41 120.8(4) . . ?
C43 C42 C41 123.7(4) . . ?
C46 C41 C42 113.2(4) . . ?
C46 C41 B1 121.7(3) . . ?
C42 C41 B1 124.9(4) . . ?
F52 C52 C53 116.0(4) . . ?
F52 C52 C51 120.2(4) . . ?
C53 C52 C51 123.8(4) . . ?
F53 C53 C54 119.5(4) . . ?
F53 C53 C52 120.4(5) . . ?
C54 C53 C52 120.0(5) . . ?
F54 C54 C53 120.4(5) . . ?
F54 C54 C55 120.4(5) . . ?
C53 C54 C55 119.1(4) . . ?
F55 C55 C54 120.6(4) . . ?
F55 C55 C56 120.2(5) . . ?
C54 C55 C56 119.2(4) . . ?
F56 C56 C51 120.0(4) . . ?
F56 C56 C55 115.9(4) . . ?
C51 C56 C55 124.1(5) . . ?
C66 C61 C62 112.1(4) . . ?
C66 C61 B1 127.0(4) . . ?
C62 C61 B1 120.1(4) . . ?
F62 C62 C63 116.6(4) . . ?
F62 C62 C61 118.1(4) . . ?
C63 C62 C61 125.3(4) . . ?
F63 C63 C62 120.9(4) . . ?
F63 C63 C64 119.4(4) . . ?
C62 C63 C64 119.6(4) . . ?
F64 C64 C65 120.5(4) . . ?
F64 C64 C63 120.8(4) . . ?
C65 C64 C63 118.7(4) . . ?
F65 C65 C64 119.9(4) . . ?
F65 C65 C66 120.5(4) . . ?
C64 C65 C66 119.6(4) . . ?
F66 C66 C65 114.3(4) . . ?
F66 C66 C61 121.1(4) . . ?
C65 C66 C61 124.6(4) . . ?
O1 P1B C22B 116.1(15) . . ?
O1 P1B C11B 119.7(14) . . ?
C22B P1B C11B 102.7(9) . . ?
O1 P1B C31 102.8(7) . . ?
C22B P1B C31 107.5(13) . . ?
C11B P1B C31 107.4(12) . . ?
C12B C11B C20B 118.8(14) . . ?
C12B C11B P1B 118.1(13) . . ?
C20B C11B P1B 122.7(11) . . ?
C11B C12B C13B 122.0(15) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C14B C13B C12B 120.4(16) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C13B C14B C15B 120.5(14) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B H14B 119.8 . . ?
C16B C15B C20B 120.1(11) . . ?
C16B C15B C14B 119.9(11) . . ?
C20B C15B C14B 120.0(12) . . ?
C17B C16B C15B 119.9(11) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C18B C17B C16B 120.1(13) . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 123.1(13) . . ?
C17B C18B H18B 118.5 . . ?
C19B C18B H18B 118.5 . . ?
C18B C19B C20B 116.9(11) . . ?
C18B C19B C21B 120.8(11) . . ?
C20B C19B C21B 122.3(11) . . ?
C15B C20B C19B 120.0(11) . . ?
C15B C20B C11B 117.9(13) . . ?
C19B C20B C11B 122.1(12) . . ?
C25B C21B C22B 110.8(13) . . ?
C25B C21B C19B 124.8(13) . . ?
C22B C21B C19B 124.4(12) . . ?
C23B C22B C21B 113.6(14) . . ?
C23B C22B P1B 123.3(13) . . ?
C21B C22B P1B 123.0(13) . . ?
C22B C23B S24B 111.5(13) . . ?
C22B C23B H23B 124.2 . . ?
S24B C23B H23B 124.2 . . ?
C23B S24B C25B 92.8(8) . . ?
C21B C25B S24B 111.2(12) . . ?
C21B C25B H25B 124.4 . . ?
S24B C25B H25B 124.4 . . ?

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
P1B O1 B1 C61 100.3(11) . . . . ?
P1 O1 B1 C61 87.1(7) . . . . ?
P1B O1 B1 C51 -26.7(12) . . . . ?
P1 O1 B1 C51 -39.9(7) . . . . ?
P1B O1 B1 C41 -146.2(11) . . . . ?
P1 O1 B1 C41 -159.4(6) . . . . ?
B1 O1 P1 C31 -153.7(4) . . . . ?
B1 O1 P1 C22 -29.2(10) . . . . ?
B1 O1 P1 C11 86.1(9) . . . . ?
O1 P1 C11 C12 66.6(14) . . . . ?
C31 P1 C11 C12 -49.6(14) . . . . ?
C22 P1 C11 C12 -171.4(12) . . . . ?
O1 P1 C11 C20 -107.9(12) . . . . ?
C31 P1 C11 C20 135.9(11) . . . . ?
C22 P1 C11 C20 14.1(14) . . . . ?
C20 C11 C12 C13 -1(2) . . . . ?
P1 C11 C12 C13 -175.6(16) . . . . ?
C11 C12 C13 C14 4(3) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C13 C14 C15 C16 -178.8(15) . . . . ?
C13 C14 C15 C20 2(2) . . . . ?
C20 C15 C16 C17 -0.5(11) . . . . ?
C14 C15 C16 C17 -179.8(9) . . . . ?
C15 C16 C17 C18 -1.7(11) . . . . ?
C16 C17 C18 C19 2.1(12) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C17 C18 C19 C21 -177.2(8) . . . . ?
C16 C15 C20 C19 2.4(11) . . . . ?
C14 C15 C20 C19 -178.3(10) . . . . ?
C16 C15 C20 C11 -178.1(9) . . . . ?
C14 C15 C20 C11 1.2(13) . . . . ?
C18 C19 C20 C15 -2.0(12) . . . . ?
C21 C19 C20 C15 175.0(7) . . . . ?
C18 C19 C20 C11 178.5(10) . . . . ?
C21 C19 C20 C11 -4.6(14) . . . . ?
C12 C11 C20 C15 -1.7(17) . . . . ?
P1 C11 C20 C15 172.6(9) . . . . ?
C12 C11 C20 C19 177.9(12) . . . . ?
P1 C11 C20 C19 -7.8(17) . . . . ?
C18 C19 C21 C25 7.0(15) . . . . ?
C20 C19 C21 C25 -169.9(10) . . . . ?
C18 C19 C21 C22 -175.3(9) . . . . ?
C20 C19 C21 C22 7.9(14) . . . . ?
C25 C21 C22 C23 2.6(14) . . . . ?
C19 C21 C22 C23 -175.4(10) . . . . ?
C25 C21 C22 P1 179.7(11) . . . . ?
C19 C21 C22 P1 1.7(15) . . . . ?
O1 P1 C22 C23 -75.7(13) . . . . ?
C31 P1 C22 C23 44.8(13) . . . . ?
C11 P1 C22 C23 165.7(12) . . . . ?
O1 P1 C22 C21 107.6(10) . . . . ?
C31 P1 C22 C21 -132.0(9) . . . . ?
C11 P1 C22 C21 -11.0(13) . . . . ?
C21 C22 C23 S24 -1.5(13) . . . . ?
P1 C22 C23 S24 -178.5(9) . . . . ?
C22 C23 S24 C25 0.0(11) . . . . ?
C22 C21 C25 S24 -2.5(13) . . . . ?
C19 C21 C25 S24 175.5(7) . . . . ?
C23 S24 C25 C21 1.5(11) . . . . ?
O1 P1 C31 C36 -7.5(9) . . . . ?
C22 P1 C31 C36 -132.8(6) . . . . ?
C11 P1 C31 C36 111.1(7) . . . . ?
O1 P1 C31 C32 171.7(5) . . . . ?
C22 P1 C31 C32 46.4(8) . . . . ?
C11 P1 C31 C32 -69.8(8) . . . . ?
C36 C31 C32 C33 0.4(7) . . . . ?
P1 C31 C32 C33 -178.8(6) . . . . ?
P1B C31 C32 C33 174.3(8) . . . . ?
C31 C32 C33 C34 -0.3(8) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?
P1 C31 C36 C35 179.0(6) . . . . ?
P1B C31 C36 C35 -174.3(8) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
O1 B1 C51 C56 106.7(4) . . . . ?
C61 B1 C51 C56 -15.9(6) . . . . ?
C41 B1 C51 C56 -137.4(4) . . . . ?
O1 B1 C51 C52 -67.5(4) . . . . ?
C61 B1 C51 C52 170.0(4) . . . . ?
C41 B1 C51 C52 48.4(5) . . . . ?
F46 C46 C45 F45 2.2(6) . . . . ?
C41 C46 C45 F45 -179.4(4) . . . . ?
F46 C46 C45 C44 -176.4(4) . . . . ?
C41 C46 C45 C44 2.0(7) . . . . ?
F45 C45 C44 F44 0.6(6) . . . . ?
C46 C45 C44 F44 179.3(4) . . . . ?
F45 C45 C44 C43 -178.5(4) . . . . ?
C46 C45 C44 C43 0.2(7) . . . . ?
F44 C44 C43 F43 0.0(7) . . . . ?
C45 C44 C43 F43 179.1(4) . . . . ?
F44 C44 C43 C42 -179.8(4) . . . . ?
C45 C44 C43 C42 -0.7(7) . . . . ?
F43 C43 C42 F42 -0.3(6) . . . . ?
C44 C43 C42 F42 179.5(4) . . . . ?
F43 C43 C42 C41 179.3(4) . . . . ?
C44 C43 C42 C41 -0.9(7) . . . . ?
F46 C46 C41 C42 175.0(3) . . . . ?
C45 C46 C41 C42 -3.3(6) . . . . ?
F46 C46 C41 B1 -0.2(6) . . . . ?
C45 C46 C41 B1 -178.5(4) . . . . ?
F42 C42 C41 C46 -177.7(4) . . . . ?
C43 C42 C41 C46 2.7(6) . . . . ?
F42 C42 C41 B1 -2.7(6) . . . . ?
C43 C42 C41 B1 177.7(4) . . . . ?
O1 B1 C41 C46 -42.7(5) . . . . ?
C61 B1 C41 C46 73.9(5) . . . . ?
C51 B1 C41 C46 -157.9(4) . . . . ?
O1 B1 C41 C42 142.7(4) . . . . ?
C61 B1 C41 C42 -100.7(5) . . . . ?
C51 B1 C41 C42 27.4(6) . . . . ?
C56 C51 C52 F52 -178.2(3) . . . . ?
B1 C51 C52 F52 -3.3(6) . . . . ?
C56 C51 C52 C53 2.8(6) . . . . ?
B1 C51 C52 C53 177.7(4) . . . . ?
F52 C52 C53 F53 0.9(6) . . . . ?
C51 C52 C53 F53 179.9(4) . . . . ?
F52 C52 C53 C54 178.0(4) . . . . ?
C51 C52 C53 C54 -2.9(7) . . . . ?
F53 C53 C54 F54 -0.5(7) . . . . ?
C52 C53 C54 F54 -177.6(4) . . . . ?
F53 C53 C54 C55 178.1(4) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
F54 C54 C55 F55 0.1(7) . . . . ?
C53 C54 C55 F55 -178.5(4) . . . . ?
F54 C54 C55 C56 179.4(4) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C52 C51 C56 F56 178.1(3) . . . . ?
B1 C51 C56 F56 3.6(6) . . . . ?
C52 C51 C56 C55 -0.9(6) . . . . ?
B1 C51 C56 C55 -175.4(4) . . . . ?
F55 C55 C56 F56 -0.6(6) . . . . ?
C54 C55 C56 F56 -179.8(4) . . . . ?
F55 C55 C56 C51 178.5(4) . . . . ?
C54 C55 C56 C51 -0.8(7) . . . . ?
O1 B1 C61 C66 8.2(6) . . . . ?
C51 B1 C61 C66 128.5(4) . . . . ?
C41 B1 C61 C66 -106.3(5) . . . . ?
O1 B1 C61 C62 177.4(4) . . . . ?
C51 B1 C61 C62 -62.3(5) . . . . ?
C41 B1 C61 C62 62.9(5) . . . . ?
C66 C61 C62 F62 179.1(4) . . . . ?
B1 C61 C62 F62 8.4(6) . . . . ?
C66 C61 C62 C63 0.3(6) . . . . ?
B1 C61 C62 C63 -170.4(4) . . . . ?
F62 C62 C63 F63 -3.1(6) . . . . ?
C61 C62 C63 F63 175.7(4) . . . . ?
F62 C62 C63 C64 178.9(4) . . . . ?
C61 C62 C63 C64 -2.3(7) . . . . ?
F63 C63 C64 F64 2.6(7) . . . . ?
C62 C63 C64 F64 -179.4(4) . . . . ?
F63 C63 C64 C65 -176.0(4) . . . . ?
C62 C63 C64 C65 2.0(7) . . . . ?
F64 C64 C65 F65 -0.3(7) . . . . ?
C63 C64 C65 F65 178.3(4) . . . . ?
F64 C64 C65 C66 -178.4(4) . . . . ?
C63 C64 C65 C66 0.2(7) . . . . ?
F65 C65 C66 F66 -2.2(6) . . . . ?
C64 C65 C66 F66 175.9(4) . . . . ?
F65 C65 C66 C61 179.5(4) . . . . ?
C64 C65 C66 C61 -2.4(7) . . . . ?
C62 C61 C66 F66 -176.1(4) . . . . ?
B1 C61 C66 F66 -6.2(6) . . . . ?
C62 C61 C66 C65 2.1(6) . . . . ?
B1 C61 C66 C65 172.0(4) . . . . ?
B1 O1 P1B C22B 88.6(15) . . . . ?
B1 O1 P1B C11B -35.5(18) . . . . ?
B1 O1 P1B C31 -154.3(5) . . . . ?
C36 C31 P1B O1 -20.7(13) . . . . ?
C32 C31 P1B O1 165.4(7) . . . . ?
C36 C31 P1B C22B 102.3(11) . . . . ?
C32 C31 P1B C22B -71.6(13) . . . . ?
C36 C31 P1B C11B -147.8(9) . . . . ?
C32 C31 P1B C11B 38.2(13) . . . . ?
O1 P1B C11B C12B -61(2) . . . . ?
C22B P1B C11B C12B 169(2) . . . . ?
C31 P1B C11B C12B 56(2) . . . . ?
O1 P1B C11B C20B 112.0(19) . . . . ?
C22B P1B C11B C20B -18(2) . . . . ?
C31 P1B C11B C20B -131.4(17) . . . . ?
C20B C11B C12B C13B -3(4) . . . . ?
P1B C11B C12B C13B 170(2) . . . . ?
C11B C12B C13B C14B -1(4) . . . . ?
C12B C13B C14B C15B 2(4) . . . . ?
C13B C14B C15B C16B 179(2) . . . . ?
C13B C14B C15B C20B 2(4) . . . . ?
C20B C15B C16B C17B 0.0(18) . . . . ?
C14B C15B C16B C17B -177.4(17) . . . . ?
C15B C16B C17B C18B 1.1(18) . . . . ?
C16B C17B C18B C19B -1(2) . . . . ?
C17B C18B C19B C20B 0(2) . . . . ?
C17B C18B C19B C21B 178.6(15) . . . . ?
C16B C15B C20B C19B -1.2(19) . . . . ?
C14B C15B C20B C19B 176.2(18) . . . . ?
C16B C15B C20B C11B 177.3(15) . . . . ?
C14B C15B C20B C11B -5(2) . . . . ?
C18B C19B C20B C15B 1(2) . . . . ?
C21B C19B C20B C15B -177.5(14) . . . . ?
C18B C19B C20B C11B -177.1(16) . . . . ?
C21B C19B C20B C11B 4(3) . . . . ?
C12B C11B C20B C15B 6(3) . . . . ?
P1B C11B C20B C15B -166.9(15) . . . . ?
C12B C11B C20B C19B -175.7(19) . . . . ?
P1B C11B C20B C19B 11(3) . . . . ?
C18B C19B C21B C25B -7(3) . . . . ?
C20B C19B C21B C25B 171.4(18) . . . . ?
C18B C19B C21B C22B 172(2) . . . . ?
C20B C19B C21B C22B -9(3) . . . . ?
C25B C21B C22B C23B -2(3) . . . . ?
C19B C21B C22B C23B 179(2) . . . . ?
C25B C21B C22B P1B 178(2) . . . . ?
C19B C21B C22B P1B -2(4) . . . . ?
O1 P1B C22B C23B 60(3) . . . . ?
C11B P1B C22B C23B -167(3) . . . . ?
C31 P1B C22B C23B -54(3) . . . . ?
O1 P1B C22B C21B -119(2) . . . . ?
C11B P1B C22B C21B 14(3) . . . . ?
C31 P1B C22B C21B 127(2) . . . . ?
C21B C22B C23B S24B 3(3) . . . . ?
P1B C22B C23B S24B -177(2) . . . . ?
C22B C23B S24B C25B -2(3) . . . . ?
C22B C21B C25B S24B 0(3) . . . . ?
C19B C21B C25B S24B 179.3(15) . . . . ?
C23B S24B C25B C21B 1(2) . . . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_soc1
_database_code_depnum_ccdc_archive 'CCDC 1904488'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            '2b in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H16 B F15 N O P'
_chemical_formula_weight         841.31

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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'

_cell_length_a                   9.9754(15)
_cell_length_b                   30.114(3)
_cell_length_c                   10.9427(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.823(12)
_cell_angle_gamma                90
_cell_volume                     3270.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4245
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      30.06

_exptl_crystal_description       bricks
_exptl_crystal_colour            'light yellow/brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.882
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  1.919
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            22471
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.318
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             7213
_reflns_number_gt                6688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        ;
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+2.4113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.19(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7213
_refine_ls_number_parameters     1112
_refine_ls_number_restraints     1618
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.006
_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_1 P 0.61364(13) 0.36169(4) 1.02290(15) 0.0234(3) Uani 1 1 d . . . . .
O1_1 O 0.5687(4) 0.34180(11) 0.8957(4) 0.0269(8) Uani 1 1 d . . . . .
B1_1 B 0.5161(6) 0.36132(18) 0.7713(7) 0.0245(12) Uani 1 1 d . . . . .
C11_1 C 0.4770(6) 0.37051(19) 1.1095(6) 0.0377(13) Uani 1 1 d D . . . .
C12_1 C 0.4084(6) 0.3338(2) 1.1426(6) 0.0476(16) Uani 1 1 d D . . . .
H12_1 H 0.440608 0.305191 1.123860 0.057 Uiso 1 1 calc R U . . .
C13_1 C 0.2938(6) 0.3373(2) 1.2024(7) 0.0429(15) Uani 1 1 d D . . . .
H13_1 H 0.248261 0.311697 1.227815 0.051 Uiso 1 1 calc R U . . .
C14_1 C 0.2476(8) 0.3799(2) 1.2238(7) 0.0526(17) Uani 1 1 d D . . . .
H14_1 H 0.166878 0.382520 1.262405 0.063 Uiso 1 1 calc R U . . .
C15_1 C 0.3115(6) 0.41941(18) 1.1925(6) 0.0433(14) Uani 1 1 d D . . . .
C16_1 C 0.2555(7) 0.46144(19) 1.2138(7) 0.0504(17) Uani 1 1 d D . . . .
H16_1 H 0.172066 0.463736 1.248132 0.061 Uiso 1 1 calc R U . . .
C17_1 C 0.3226(7) 0.4984(2) 1.1846(7) 0.0579(18) Uani 1 1 d D . . . .
H17_1 H 0.285581 0.526582 1.201119 0.070 Uiso 1 1 calc R U . . .
C18_1 C 0.4416(7) 0.4969(2) 1.1323(7) 0.0509(16) Uani 1 1 d D . . . .
H18_1 H 0.484073 0.523850 1.112646 0.061 Uiso 1 1 calc R U . . .
C19_1 C 0.5030(6) 0.45555(17) 1.1067(5) 0.0417(14) Uani 1 1 d D . . . .
C20_1 C 0.4342(6) 0.4163(2) 1.1368(6) 0.0429(14) Uani 1 1 d D . . . .
C21_1 C 0.6273(6) 0.45274(17) 1.0547(6) 0.0415(14) Uani 1 1 d D . . . .
C22_1 C 0.6888(6) 0.41425(17) 1.0243(6) 0.0357(13) Uani 1 1 d D . . . .
C23_1 C 0.8142(6) 0.42520(19) 0.9853(6) 0.0426(15) Uani 1 1 d D . . . .
H23_1 H 0.877668 0.404955 0.957697 0.051 Uiso 1 1 calc R U . . .
C24_1 C 0.8286(6) 0.47052(18) 0.9940(6) 0.0349(13) Uani 1 1 d D . . . .
H24_1 H 0.905543 0.486726 0.974888 0.042 Uiso 1 1 calc R U . . .
N25_1 N 0.7168(5) 0.48853(15) 1.0338(5) 0.0384(11) Uani 1 1 d D . . . .
C26_1 C 0.6974(7) 0.53552(17) 1.0365(7) 0.0491(17) Uani 1 1 d D . . . .
H26A_1 H 0.778637 0.550490 1.014082 0.074 Uiso 1 1 calc R U . . .
H26B_1 H 0.679802 0.544628 1.119369 0.074 Uiso 1 1 calc R U . . .
H26C_1 H 0.620480 0.543677 0.977916 0.074 Uiso 1 1 calc R U . . .
C31_1 C 0.7301(6) 0.32185(18) 1.0941(5) 0.0285(11) Uani 1 1 d . . . . .
C32_1 C 0.7432(8) 0.2807(2) 1.0454(8) 0.053(2) Uani 1 1 d . . . . .
H32_1 H 0.690533 0.272697 0.971439 0.064 Uiso 1 1 calc R U . . .
C33_1 C 0.8329(9) 0.2502(2) 1.1030(8) 0.061(2) Uani 1 1 d . . . . .
H33_1 H 0.843278 0.221960 1.066676 0.073 Uiso 1 1 calc R U . . .
C34_1 C 0.9070(6) 0.2606(2) 1.2122(6) 0.0403(14) Uani 1 1 d . . . . .
H34_1 H 0.966490 0.239570 1.253273 0.048 Uiso 1 1 calc R U . . .
C35_1 C 0.8925(6) 0.3025(2) 1.2606(7) 0.0469(16) Uani 1 1 d . . . . .
H35_1 H 0.943877 0.310356 1.335327 0.056 Uiso 1 1 calc R U . . .
C36_1 C 0.8049(6) 0.3334(2) 1.2026(6) 0.0378(14) Uani 1 1 d . . . . .
H36_1 H 0.796277 0.362084 1.237043 0.045 Uiso 1 1 calc R U . . .
C41_1 C 0.4310(5) 0.32145(17) 0.6930(5) 0.0235(10) Uani 1 1 d . . . . .
C42_1 C 0.3126(5) 0.32722(17) 0.6176(5) 0.0244(11) Uani 1 1 d . . . . .
C43_1 C 0.2461(5) 0.29380(18) 0.5499(6) 0.0286(12) Uani 1 1 d . . . . .
C44_1 C 0.2976(6) 0.25111(17) 0.5585(6) 0.0293(12) Uani 1 1 d . . . . .
C45_1 C 0.4179(6) 0.24334(17) 0.6287(5) 0.0281(11) Uani 1 1 d . . . . .
C46_1 C 0.4807(5) 0.27814(17) 0.6922(5) 0.0270(11) Uani 1 1 d . . . . .
F42_1 F 0.2537(3) 0.36774(10) 0.6022(3) 0.0309(7) Uani 1 1 d . . . . .
F43_1 F 0.1307(3) 0.30167(12) 0.4790(4) 0.0425(9) Uani 1 1 d . . . . .
F44_1 F 0.2343(4) 0.21797(10) 0.4936(4) 0.0417(9) Uani 1 1 d . . . . .
F45_1 F 0.4712(3) 0.20237(10) 0.6325(3) 0.0377(8) Uani 1 1 d . . . . .
F46_1 F 0.6026(3) 0.26925(10) 0.7543(3) 0.0338(7) Uani 1 1 d . . . . .
C51_1 C 0.6413(5) 0.37255(16) 0.6906(5) 0.0246(10) Uani 1 1 d . . . . .
C52_1 C 0.6157(5) 0.38897(16) 0.5716(5) 0.0255(11) Uani 1 1 d . . . . .
C53_1 C 0.7099(6) 0.39445(17) 0.4906(6) 0.0298(11) Uani 1 1 d . . . . .
C54_1 C 0.8416(6) 0.38444(19) 0.5279(6) 0.0320(12) Uani 1 1 d . . . . .
C55_1 C 0.8747(5) 0.36815(19) 0.6436(6) 0.0312(12) Uani 1 1 d . . . . .
C56_1 C 0.7753(6) 0.36110(16) 0.7213(6) 0.0278(12) Uani 1 1 d . . . . .
F52_1 F 0.4877(3) 0.40073(10) 0.5302(3) 0.0318(7) Uani 1 1 d . . . . .
F53_1 F 0.6740(4) 0.40900(11) 0.3746(3) 0.0387(8) Uani 1 1 d . . . . .
F54_1 F 0.9383(3) 0.39002(11) 0.4499(4) 0.0401(8) Uani 1 1 d . . . . .
F55_1 F 1.0035(3) 0.35661(12) 0.6820(4) 0.0437(9) Uani 1 1 d . . . . .
F56_1 F 0.8176(3) 0.34209(10) 0.8291(3) 0.0325(7) Uani 1 1 d . . . . .
C61_1 C 0.4184(5) 0.40308(17) 0.7982(5) 0.0252(11) Uani 1 1 d . . . . .
C62_1 C 0.4463(6) 0.44828(19) 0.7881(6) 0.0330(12) Uani 1 1 d . . . . .
C63_1 C 0.3658(7) 0.48202(19) 0.8234(6) 0.0383(13) Uani 1 1 d . . . . .
C64_1 C 0.2471(7) 0.4711(2) 0.8721(7) 0.0420(14) Uani 1 1 d . . . . .
C65_1 C 0.2142(6) 0.4279(2) 0.8862(6) 0.0396(13) Uani 1 1 d . . . . .
C66_1 C 0.2984(6) 0.39485(18) 0.8497(6) 0.0292(11) Uani 1 1 d . . . . .
F66_1 F 0.2597(3) 0.35272(10) 0.8689(3) 0.0344(7) Uani 1 1 d . . . . .
F62_1 F 0.5593(4) 0.46123(11) 0.7431(3) 0.0392(8) Uani 1 1 d . . . . .
F63_1 F 0.4010(4) 0.52461(11) 0.8126(4) 0.0487(10) Uani 1 1 d . . . . .
F64_1 F 0.1633(4) 0.50316(13) 0.9069(4) 0.0577(11) Uani 1 1 d . . . . .
F65_1 F 0.0993(4) 0.41652(14) 0.9346(4) 0.0547(10) Uani 1 1 d . . . . .
P1_2 P 0.39158(13) 0.14121(4) 0.00253(14) 0.0218(3) Uani 1 1 d . . . . .
O1_2 O 0.4261(3) 0.15772(10) 0.1339(3) 0.0219(7) Uani 1 1 d . . . . .
B1_2 B 0.4802(6) 0.13790(18) 0.2581(6) 0.0221(12) Uani 1 1 d . . . . .
C11_2 C 0.3392(9) 0.0851(2) -0.0180(8) 0.0261(15) Uani 0.793(5) 1 d D U P A 1
C12_2 C 0.2174(8) 0.0740(2) 0.0215(8) 0.0294(15) Uani 0.793(5) 1 d D U P A 1
H12_2 H 0.162872 0.096876 0.050316 0.035 Uiso 0.793(5) 1 calc R U P A 1
C13_2 C 0.1709(19) 0.0303(4) 0.021(4) 0.028(3) Uani 0.793(5) 1 d D U P A 1
H13_2 H 0.085808 0.023343 0.047631 0.034 Uiso 0.793(5) 1 calc R U P A 1
C14_2 C 0.2514(6) -0.0026(2) -0.0201(6) 0.0271(13) Uani 0.793(5) 1 d D U P A 1
H14_2 H 0.221981 -0.032571 -0.018715 0.033 Uiso 0.793(5) 1 calc R U P A 1
C15_2 C 0.3785(5) 0.00720(15) -0.0645(4) 0.0192(10) Uani 0.793(5) 1 d D U P A 1
C16_2 C 0.4576(5) -0.02762(16) -0.1060(4) 0.0235(11) Uani 0.793(5) 1 d D U P A
1
H16_2 H 0.427250 -0.057425 -0.101579 0.028 Uiso 0.793(5) 1 calc R U P A 1
C17_2 C 0.5764(5) -0.01899(18) -0.1522(5) 0.0288(12) Uani 0.793(5) 1 d D U P A
1
H17_2 H 0.629206 -0.042542 -0.179615 0.035 Uiso 0.793(5) 1 calc R U P A 1
C18_2 C 0.6202(5) 0.02537(18) -0.1588(5) 0.0275(12) Uani 0.793(5) 1 d D U P A 1
H18_2 H 0.703310 0.031091 -0.191242 0.033 Uiso 0.793(5) 1 calc R U P A 1
C19_2 C 0.5475(6) 0.0610(2) -0.1200(5) 0.0242(12) Uani 0.793(5) 1 d D U P A 1
C20_2 C 0.4225(6) 0.05234(17) -0.0688(5) 0.0215(12) Uani 0.793(5) 1 d D U P A 1
C21_2 C 0.5946(5) 0.1069(2) -0.1281(5) 0.0220(11) Uani 0.793(5) 1 d D U P A 1
C22_2 C 0.5348(8) 0.1436(3) -0.0802(8) 0.0278(16) Uani 0.793(5) 1 d D U P A 1
C23_2 C 0.6100(7) 0.1822(3) -0.1032(7) 0.0334(16) Uani 0.793(5) 1 d D U P A 1
H23_2 H 0.592137 0.211898 -0.080842 0.040 Uiso 0.793(5) 1 calc R U P A 1
C24_2 C 0.7157(14) 0.1669(3) -0.1658(17) 0.038(3) Uani 0.793(5) 1 d D U P A 1
H24_2 H 0.785761 0.184754 -0.192147 0.046 Uiso 0.793(5) 1 calc R U P A 1
N25_2 N 0.7029(6) 0.1225(2) -0.1831(6) 0.0361(14) Uani 0.793(5) 1 d D U P A 1
C26_2 C 0.7978(7) 0.0986(2) -0.2540(7) 0.0519(18) Uani 0.793(5) 1 d D U P A 1
H26A_2 H 0.774275 0.066969 -0.257696 0.078 Uiso 0.793(5) 1 calc R U P A 1
H26B_2 H 0.792613 0.110672 -0.337528 0.078 Uiso 0.793(5) 1 calc R U P A 1
H26C_2 H 0.889626 0.102128 -0.214123 0.078 Uiso 0.793(5) 1 calc R U P A 1
C31_2 C 0.2704(5) 0.18000(17) -0.0658(5) 0.0237(10) Uani 1 1 d . . . . .
C32_2 C 0.2522(7) 0.22120(18) -0.0097(7) 0.0440(16) Uani 1 1 d . . . . .
H32_2 H 0.299997 0.227945 0.067578 0.053 Uiso 1 1 calc R U . . .
C33_2 C 0.1638(8) 0.2521(2) -0.0681(7) 0.0500(17) Uani 1 1 d . . . . .
H33_2 H 0.153155 0.280371 -0.031870 0.060 Uiso 1 1 calc R U . . .
C34_2 C 0.0926(6) 0.2417(2) -0.1773(6) 0.0410(14) Uani 1 1 d . . . . .
H34_2 H 0.030867 0.262683 -0.215701 0.049 Uiso 1 1 calc R U . . .
C35_2 C 0.1084(6) 0.2017(2) -0.2323(6) 0.0420(15) Uani 1 1 d . . . . .
H35_2 H 0.058464 0.195147 -0.308742 0.050 Uiso 1 1 calc R U . . .
C36_2 C 0.1972(6) 0.1706(2) -0.1768(6) 0.0365(13) Uani 1 1 d . . . . .
H36_2 H 0.207759 0.142694 -0.215228 0.044 Uiso 1 1 calc R U . . .
C41_2 C 0.5673(5) 0.17740(16) 0.3347(5) 0.0203(10) Uani 1 1 d . . . . .
C42_2 C 0.6863(5) 0.17059(17) 0.4122(5) 0.0241(11) Uani 1 1 d . . . . .
C43_2 C 0.7551(5) 0.20399(19) 0.4771(6) 0.0297(12) Uani 1 1 d . . . . .
C44_2 C 0.7075(6) 0.24657(18) 0.4717(6) 0.0308(12) Uani 1 1 d . . . . .
C45_2 C 0.5910(6) 0.25547(17) 0.3977(6) 0.0307(12) Uani 1 1 d . . . . .
C46_2 C 0.5224(5) 0.22103(16) 0.3338(5) 0.0223(11) Uani 1 1 d . . . . .
F42_2 F 0.7405(3) 0.12956(10) 0.4254(3) 0.0262(7) Uani 1 1 d . . . . .
F43_2 F 0.8684(3) 0.19505(11) 0.5507(3) 0.0383(8) Uani 1 1 d . . . . .
F44_2 F 0.7746(4) 0.27964(10) 0.5343(4) 0.0416(9) Uani 1 1 d . . . . .
F45_2 F 0.5410(4) 0.29721(9) 0.3917(4) 0.0411(8) Uani 1 1 d . . . . .
F46_2 F 0.4039(3) 0.23228(10) 0.2700(3) 0.0322(7) Uani 1 1 d . . . . .
C51_2 C 0.3551(5) 0.12742(16) 0.3391(5) 0.0216(10) Uani 1 1 d . . . . .
C52_2 C 0.2197(5) 0.13875(15) 0.3092(5) 0.0215(10) Uani 1 1 d . . . . .
C53_2 C 0.1209(5) 0.13412(16) 0.3865(6) 0.0249(11) Uani 1 1 d . . . . .
C54_2 C 0.1523(5) 0.11774(18) 0.5034(6) 0.0274(11) Uani 1 1 d . . . . .
C55_2 C 0.2865(6) 0.10604(17) 0.5397(5) 0.0267(11) Uani 1 1 d . . . . .
C56_2 C 0.3797(5) 0.11033(16) 0.4572(5) 0.0239(10) Uani 1 1 d . . . . .
F52_2 F 0.1773(3) 0.15763(10) 0.1985(3) 0.0280(7) Uani 1 1 d . . . . .
F53_2 F -0.0065(3) 0.14573(12) 0.3503(3) 0.0357(8) Uani 1 1 d . . . . .
F54_2 F 0.0586(3) 0.11352(11) 0.5809(3) 0.0370(8) Uani 1 1 d . . . . .
F55_2 F 0.3211(3) 0.09203(10) 0.6541(3) 0.0334(7) Uani 1 1 d . . . . .
F56_2 F 0.5081(3) 0.09827(10) 0.4986(3) 0.0286(7) Uani 1 1 d . . . . .
C61_2 C 0.5729(5) 0.09524(17) 0.2249(5) 0.0239(10) Uani 1 1 d . . . . .
C62_2 C 0.6934(6) 0.10263(18) 0.1738(5) 0.0285(11) Uani 1 1 d . . . . .
C63_2 C 0.7742(6) 0.0703(2) 0.1357(6) 0.0361(13) Uani 1 1 d . . . . .
C64_2 C 0.7370(7) 0.0261(2) 0.1449(6) 0.0406(14) Uani 1 1 d . . . . .
C65_2 C 0.6208(7) 0.01667(19) 0.1944(6) 0.0384(13) Uani 1 1 d . . . . .
C66_2 C 0.5412(5) 0.05119(17) 0.2343(5) 0.0265(11) Uani 1 1 d . . . . .
F62_2 F 0.7357(3) 0.14499(10) 0.1605(3) 0.0312(7) Uani 1 1 d . . . . .
F63_2 F 0.8874(4) 0.07961(14) 0.0854(4) 0.0521(10) Uani 1 1 d . . . . .
F64_2 F 0.8130(5) -0.00580(13) 0.1040(4) 0.0610(12) Uani 1 1 d . . . . .
F65_2 F 0.5797(5) -0.02612(11) 0.2046(4) 0.0521(10) Uani 1 1 d . . . . .
F66_2 F 0.4248(3) 0.03832(10) 0.2801(3) 0.0321(7) Uani 1 1 d . . . . .
C11B_2 C 0.523(3) 0.1294(6) -0.082(4) 0.024(8) Uiso 0.207(5) 1 d D U P A 2
C12B_2 C 0.590(2) 0.1661(7) -0.119(3) 0.014(5) Uiso 0.207(5) 1 d D U P A 2
H12B_2 H 0.556594 0.194691 -0.100446 0.017 Uiso 0.207(5) 1 calc R U P A 2
C13B_2 C 0.704(5) 0.1633(8) -0.181(6) 0.024(9) Uiso 0.207(5) 1 d D U P A 2
H13B_2 H 0.745329 0.189136 -0.210293 0.029 Uiso 0.207(5) 1 calc R U P A 2
C14B_2 C 0.756(2) 0.1212(6) -0.200(2) 0.017(5) Uiso 0.207(5) 1 d D U P A 2
H14B_2 H 0.839406 0.118447 -0.233493 0.020 Uiso 0.207(5) 1 calc R U P A 2
C15B_2 C 0.6856(18) 0.0823(5) -0.170(2) 0.020(5) Uiso 0.207(5) 1 d D U P A 2
C16B_2 C 0.7375(19) 0.0398(5) -0.195(2) 0.021(5) Uiso 0.207(5) 1 d D U P A 2
H16B_2 H 0.818294 0.037822 -0.233264 0.025 Uiso 0.207(5) 1 calc R U P A 2
C17B_2 C 0.6750(16) 0.0018(5) -0.1640(18) 0.010(4) Uiso 0.207(5) 1 d D U P A 2
H17B_2 H 0.714669 -0.026352 -0.175880 0.012 Uiso 0.207(5) 1 calc R U P A 2
C18B_2 C 0.5509(15) 0.0050(5) -0.1146(18) 0.009(4) Uiso 0.207(5) 1 d D U P A 2
H18B_2 H 0.503088 -0.021649 -0.101899 0.011 Uiso 0.207(5) 1 calc R U P A 2
C19B_2 C 0.4942(17) 0.0453(5) -0.083(2) 0.011(4) Uiso 0.207(5) 1 d D U P A 2
C20B_2 C 0.5670(16) 0.0849(5) -0.1092(18) 0.004(4) Uiso 0.207(5) 1 d D U P A 2
C21B_2 C 0.3650(15) 0.0492(5) -0.0301(18) 0.005(4) Uiso 0.207(5) 1 d D U P A 2
C22B_2 C 0.305(3) 0.0880(7) 0.004(4) 0.023(7) Uiso 0.207(5) 1 d D U P A 2
C23B_2 C 0.176(2) 0.0788(8) 0.042(3) 0.015(6) Uiso 0.207(5) 1 d D U P A 2
H23B_2 H 0.112868 0.099150 0.070073 0.019 Uiso 0.207(5) 1 calc R U P A 2
C24B_2 C 0.163(7) 0.0328(11) 0.030(15) 0.025(10) Uiso 0.207(5) 1 d D U P A 2
H24B_2 H 0.086843 0.016076 0.047646 0.030 Uiso 0.207(5) 1 calc R U P A 2
N25B_2 N 0.2760(17) 0.0154(5) -0.010(2) 0.015(5) Uiso 0.207(5) 1 d D U P A 2
C26B_2 C 0.291(2) -0.0330(5) -0.022(2) 0.013(4) Uiso 0.207(5) 1 d D U P A 2
H26D_2 H 0.378343 -0.039605 -0.052249 0.020 Uiso 0.207(5) 1 calc R U P A 2
H26E_2 H 0.287790 -0.046932 0.058697 0.020 Uiso 0.207(5) 1 calc R U P A 2
H26F_2 H 0.218427 -0.044708 -0.079603 0.020 Uiso 0.207(5) 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_1 O1_1 1.540(4) . ?
P1_1 C22_1 1.751(5) . ?
P1_1 C11_1 1.758(6) . ?
P1_1 C31_1 1.792(6) . ?
O1_1 B1_1 1.526(7) . ?
B1_1 C61_1 1.636(8) . ?
B1_1 C51_1 1.637(8) . ?
B1_1 C41_1 1.658(8) . ?
C11_1 C12_1 1.368(8) . ?
C11_1 C20_1 1.483(8) . ?
C12_1 C13_1 1.377(9) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.391(9) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.409(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.412(7) . ?
C15_1 C20_1 1.425(7) . ?
C16_1 C17_1 1.353(8) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.371(8) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.428(8) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C21_1 1.419(8) . ?
C19_1 C20_1 1.422(8) . ?
C21_1 C22_1 1.368(7) . ?
C21_1 N25_1 1.432(7) . ?
C22_1 C23_1 1.401(8) . ?
C23_1 C24_1 1.375(8) . ?
C23_1 H23_1 0.9500 . ?
C24_1 N25_1 1.352(8) . ?
C24_1 H24_1 0.9500 . ?
N25_1 C26_1 1.429(6) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C31_1 C32_1 1.361(9) . ?
C31_1 C36_1 1.382(8) . ?
C32_1 C33_1 1.386(9) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.376(10) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.381(10) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.385(9) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C41_1 C42_1 1.381(7) . ?
C41_1 C46_1 1.396(7) . ?
C42_1 F42_1 1.357(6) . ?
C42_1 C43_1 1.379(8) . ?
C43_1 F43_1 1.343(6) . ?
C43_1 C44_1 1.384(8) . ?
C44_1 F44_1 1.344(6) . ?
C44_1 C45_1 1.378(8) . ?
C45_1 F45_1 1.342(6) . ?
C45_1 C46_1 1.373(8) . ?
C46_1 F46_1 1.359(6) . ?
C51_1 C56_1 1.388(8) . ?
C51_1 C52_1 1.392(8) . ?
C52_1 F52_1 1.358(6) . ?
C52_1 C53_1 1.366(9) . ?
C53_1 F53_1 1.356(7) . ?
C53_1 C54_1 1.369(8) . ?
C54_1 F54_1 1.362(7) . ?
C54_1 C55_1 1.366(9) . ?
C55_1 F55_1 1.355(7) . ?
C55_1 C56_1 1.387(9) . ?
C56_1 F56_1 1.341(7) . ?
C61_1 C66_1 1.396(9) . ?
C61_1 C62_1 1.396(8) . ?
C62_1 F62_1 1.334(7) . ?
C62_1 C63_1 1.374(9) . ?
C63_1 F63_1 1.338(7) . ?
C63_1 C64_1 1.386(10) . ?
C64_1 C65_1 1.354(9) . ?
C64_1 F64_1 1.356(7) . ?
C65_1 F65_1 1.356(8) . ?
C65_1 C66_1 1.387(8) . ?
C66_1 F66_1 1.349(6) . ?
P1_2 O1_2 1.527(4) . ?
P1_2 C11B_2 1.71(2) . ?
P1_2 C22_2 1.769(7) . ?
P1_2 C11_2 1.777(7) . ?
P1_2 C31_2 1.789(5) . ?
P1_2 C22B_2 1.82(2) . ?
O1_2 B1_2 1.531(7) . ?
B1_2 C51_2 1.633(8) . ?
B1_2 C61_2 1.645(8) . ?
B1_2 C41_2 1.651(7) . ?
C11_2 C12_2 1.372(10) . ?
C11_2 C20_2 1.437(10) . ?
C12_2 C13_2 1.397(10) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.377(12) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.433(8) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.415(6) . ?
C15_2 C20_2 1.431(7) . ?
C16_2 C17_2 1.360(7) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.410(8) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.387(8) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.442(8) . ?
C19_2 C21_2 1.466(7) . ?
C21_2 N25_2 1.371(8) . ?
C21_2 C22_2 1.382(9) . ?
C22_2 C23_2 1.419(10) . ?
C23_2 C24_2 1.392(11) . ?
C23_2 H23_2 0.9500 . ?
C24_2 N25_2 1.353(11) . ?
C24_2 H24_2 0.9500 . ?
N25_2 C26_2 1.473(8) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C31_2 C36_2 1.382(8) . ?
C31_2 C32_2 1.404(8) . ?
C32_2 C33_2 1.391(9) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.364(10) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.362(10) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.387(9) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C41_2 C46_2 1.388(7) . ?
C41_2 C42_2 1.402(7) . ?
C42_2 F42_2 1.351(6) . ?
C42_2 C43_2 1.374(8) . ?
C43_2 F43_2 1.347(6) . ?
C43_2 C44_2 1.367(8) . ?
C44_2 F44_2 1.348(6) . ?
C44_2 C45_2 1.373(8) . ?
C45_2 F45_2 1.351(6) . ?
C45_2 C46_2 1.391(7) . ?
C46_2 F46_2 1.354(6) . ?
C51_2 C56_2 1.389(8) . ?
C51_2 C52_2 1.399(7) . ?
C52_2 F52_2 1.367(6) . ?
C52_2 C53_2 1.369(8) . ?
C53_2 F53_2 1.339(6) . ?
C53_2 C54_2 1.378(9) . ?
C54_2 F54_2 1.330(7) . ?
C54_2 C55_2 1.402(8) . ?
C55_2 F55_2 1.333(7) . ?
C55_2 C56_2 1.367(8) . ?
C56_2 F56_2 1.363(6) . ?
C61_2 C66_2 1.370(8) . ?
C61_2 C62_2 1.394(8) . ?
C62_2 F62_2 1.356(6) . ?
C62_2 C63_2 1.358(8) . ?
C63_2 F63_2 1.335(7) . ?
C63_2 C64_2 1.388(9) . ?
C64_2 F64_2 1.328(7) . ?
C64_2 C65_2 1.358(10) . ?
C65_2 F65_2 1.360(7) . ?
C65_2 C66_2 1.404(8) . ?
C66_2 F66_2 1.367(7) . ?
C11B_2 C12B_2 1.374(18) . ?
C11B_2 C20B_2 1.449(17) . ?
C12B_2 C13B_2 1.39(2) . ?
C12B_2 H12B_2 0.9500 . ?
C13B_2 C14B_2 1.39(2) . ?
C13B_2 H13B_2 0.9500 . ?
C14B_2 C15B_2 1.420(16) . ?
C14B_2 H14B_2 0.9500 . ?
C15B_2 C16B_2 1.414(16) . ?
C15B_2 C20B_2 1.418(15) . ?
C16B_2 C17B_2 1.362(16) . ?
C16B_2 H16B_2 0.9500 . ?
C17B_2 C18B_2 1.403(15) . ?
C17B_2 H17B_2 0.9500 . ?
C18B_2 C19B_2 1.397(16) . ?
C18B_2 H18B_2 0.9500 . ?
C19B_2 C20B_2 1.441(15) . ?
C19B_2 C21B_2 1.471(14) . ?
C21B_2 C22B_2 1.381(17) . ?
C21B_2 N25B_2 1.382(15) . ?
C22B_2 C23B_2 1.421(18) . ?
C23B_2 C24B_2 1.40(2) . ?
C23B_2 H23B_2 0.9500 . ?
C24B_2 N25B_2 1.354(19) . ?
C24B_2 H24B_2 0.9500 . ?
N25B_2 C26B_2 1.473(15) . ?
C26B_2 H26D_2 0.9800 . ?
C26B_2 H26E_2 0.9800 . ?
C26B_2 H26F_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 P1_1 C22_1 116.4(3) . . ?
O1_1 P1_1 C11_1 112.1(3) . . ?
C22_1 P1_1 C11_1 102.3(3) . . ?
O1_1 P1_1 C31_1 104.4(2) . . ?
C22_1 P1_1 C31_1 110.1(3) . . ?
C11_1 P1_1 C31_1 111.8(3) . . ?
B1_1 O1_1 P1_1 134.3(3) . . ?
O1_1 B1_1 C61_1 107.0(5) . . ?
O1_1 B1_1 C51_1 110.4(4) . . ?
C61_1 B1_1 C51_1 116.1(4) . . ?
O1_1 B1_1 C41_1 107.1(4) . . ?
C61_1 B1_1 C41_1 111.5(4) . . ?
C51_1 B1_1 C41_1 104.4(5) . . ?
C12_1 C11_1 C20_1 122.4(5) . . ?
C12_1 C11_1 P1_1 117.2(5) . . ?
C20_1 C11_1 P1_1 120.3(4) . . ?
C11_1 C12_1 C13_1 121.8(6) . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C13_1 C12_1 H12_1 119.1 . . ?
C12_1 C13_1 C14_1 117.0(6) . . ?
C12_1 C13_1 H13_1 121.5 . . ?
C14_1 C13_1 H13_1 121.5 . . ?
C13_1 C14_1 C15_1 125.0(6) . . ?
C13_1 C14_1 H14_1 117.5 . . ?
C15_1 C14_1 H14_1 117.5 . . ?
C14_1 C15_1 C16_1 121.4(5) . . ?
C14_1 C15_1 C20_1 118.5(5) . . ?
C16_1 C15_1 C20_1 120.0(5) . . ?
C17_1 C16_1 C15_1 119.0(6) . . ?
C17_1 C16_1 H16_1 120.5 . . ?
C15_1 C16_1 H16_1 120.5 . . ?
C16_1 C17_1 C18_1 122.8(6) . . ?
C16_1 C17_1 H17_1 118.6 . . ?
C18_1 C17_1 H17_1 118.6 . . ?
C17_1 C18_1 C19_1 121.2(6) . . ?
C17_1 C18_1 H18_1 119.4 . . ?
C19_1 C18_1 H18_1 119.4 . . ?
C21_1 C19_1 C20_1 120.4(5) . . ?
C21_1 C19_1 C18_1 122.7(5) . . ?
C20_1 C19_1 C18_1 116.9(5) . . ?
C19_1 C20_1 C15_1 120.0(5) . . ?
C19_1 C20_1 C11_1 124.8(5) . . ?
C15_1 C20_1 C11_1 115.1(5) . . ?
C22_1 C21_1 C19_1 125.4(5) . . ?
C22_1 C21_1 N25_1 107.3(5) . . ?
C19_1 C21_1 N25_1 127.1(5) . . ?
C21_1 C22_1 C23_1 108.1(5) . . ?
C21_1 C22_1 P1_1 124.5(5) . . ?
C23_1 C22_1 P1_1 127.2(4) . . ?
C24_1 C23_1 C22_1 107.6(6) . . ?
C24_1 C23_1 H23_1 126.2 . . ?
C22_1 C23_1 H23_1 126.2 . . ?
N25_1 C24_1 C23_1 109.6(5) . . ?
N25_1 C24_1 H24_1 125.2 . . ?
C23_1 C24_1 H24_1 125.2 . . ?
C24_1 N25_1 C26_1 121.4(5) . . ?
C24_1 N25_1 C21_1 107.3(4) . . ?
C26_1 N25_1 C21_1 130.9(5) . . ?
N25_1 C26_1 H26A_1 109.5 . . ?
N25_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
N25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C32_1 C31_1 C36_1 120.0(6) . . ?
C32_1 C31_1 P1_1 121.6(5) . . ?
C36_1 C31_1 P1_1 118.4(4) . . ?
C31_1 C32_1 C33_1 120.5(7) . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C34_1 C33_1 C32_1 120.6(7) . . ?
C34_1 C33_1 H33_1 119.7 . . ?
C32_1 C33_1 H33_1 119.7 . . ?
C33_1 C34_1 C35_1 118.2(6) . . ?
C33_1 C34_1 H34_1 120.9 . . ?
C35_1 C34_1 H34_1 120.9 . . ?
C34_1 C35_1 C36_1 121.6(6) . . ?
C34_1 C35_1 H35_1 119.2 . . ?
C36_1 C35_1 H35_1 119.2 . . ?
C31_1 C36_1 C35_1 119.1(6) . . ?
C31_1 C36_1 H36_1 120.5 . . ?
C35_1 C36_1 H36_1 120.5 . . ?
C42_1 C41_1 C46_1 113.4(5) . . ?
C42_1 C41_1 B1_1 125.4(5) . . ?
C46_1 C41_1 B1_1 121.1(5) . . ?
F42_1 C42_1 C43_1 114.2(5) . . ?
F42_1 C42_1 C41_1 121.4(5) . . ?
C43_1 C42_1 C41_1 124.4(5) . . ?
F43_1 C43_1 C42_1 121.3(5) . . ?
F43_1 C43_1 C44_1 119.6(5) . . ?
C42_1 C43_1 C44_1 119.1(5) . . ?
F44_1 C44_1 C45_1 120.3(5) . . ?
F44_1 C44_1 C43_1 120.2(5) . . ?
C45_1 C44_1 C43_1 119.5(5) . . ?
F45_1 C45_1 C46_1 121.8(5) . . ?
F45_1 C45_1 C44_1 119.5(5) . . ?
C46_1 C45_1 C44_1 118.6(5) . . ?
F46_1 C46_1 C45_1 116.2(4) . . ?
F46_1 C46_1 C41_1 118.8(5) . . ?
C45_1 C46_1 C41_1 124.9(5) . . ?
C56_1 C51_1 C52_1 113.4(5) . . ?
C56_1 C51_1 B1_1 125.9(5) . . ?
C52_1 C51_1 B1_1 120.0(5) . . ?
F52_1 C52_1 C53_1 116.0(5) . . ?
F52_1 C52_1 C51_1 118.8(5) . . ?
C53_1 C52_1 C51_1 125.2(5) . . ?
F53_1 C53_1 C52_1 120.8(5) . . ?
F53_1 C53_1 C54_1 120.3(6) . . ?
C52_1 C53_1 C54_1 118.9(6) . . ?
F54_1 C54_1 C55_1 120.3(5) . . ?
F54_1 C54_1 C53_1 120.3(6) . . ?
C55_1 C54_1 C53_1 119.3(6) . . ?
F55_1 C55_1 C54_1 120.8(5) . . ?
F55_1 C55_1 C56_1 119.0(6) . . ?
C54_1 C55_1 C56_1 120.2(5) . . ?
F56_1 C56_1 C55_1 115.1(5) . . ?
F56_1 C56_1 C51_1 122.0(5) . . ?
C55_1 C56_1 C51_1 123.0(6) . . ?
C66_1 C61_1 C62_1 113.0(5) . . ?
C66_1 C61_1 B1_1 119.2(5) . . ?
C62_1 C61_1 B1_1 127.4(5) . . ?
F62_1 C62_1 C63_1 115.3(5) . . ?
F62_1 C62_1 C61_1 119.8(5) . . ?
C63_1 C62_1 C61_1 124.9(6) . . ?
F63_1 C63_1 C62_1 121.2(6) . . ?
F63_1 C63_1 C64_1 120.2(5) . . ?
C62_1 C63_1 C64_1 118.6(6) . . ?
C65_1 C64_1 F64_1 119.2(6) . . ?
C65_1 C64_1 C63_1 119.8(5) . . ?
F64_1 C64_1 C63_1 121.0(6) . . ?
C64_1 C65_1 F65_1 120.8(6) . . ?
C64_1 C65_1 C66_1 119.8(6) . . ?
F65_1 C65_1 C66_1 119.4(6) . . ?
F66_1 C66_1 C65_1 116.1(5) . . ?
F66_1 C66_1 C61_1 120.0(5) . . ?
C65_1 C66_1 C61_1 123.9(5) . . ?
O1_2 P1_2 C11B_2 117.6(14) . . ?
O1_2 P1_2 C22_2 110.6(3) . . ?
O1_2 P1_2 C11_2 117.6(3) . . ?
C22_2 P1_2 C11_2 102.5(4) . . ?
O1_2 P1_2 C31_2 105.0(2) . . ?
C11B_2 P1_2 C31_2 115.6(13) . . ?
C22_2 P1_2 C31_2 107.8(3) . . ?
C11_2 P1_2 C31_2 113.0(3) . . ?
O1_2 P1_2 C22B_2 109.9(13) . . ?
C11B_2 P1_2 C22B_2 102.1(9) . . ?
C31_2 P1_2 C22B_2 106.0(11) . . ?
P1_2 O1_2 B1_2 137.2(3) . . ?
O1_2 B1_2 C51_2 109.7(4) . . ?
O1_2 B1_2 C61_2 105.3(4) . . ?
C51_2 B1_2 C61_2 116.5(4) . . ?
O1_2 B1_2 C41_2 106.8(4) . . ?
C51_2 B1_2 C41_2 104.8(4) . . ?
C61_2 B1_2 C41_2 113.4(4) . . ?
C12_2 C11_2 C20_2 121.4(6) . . ?
C12_2 C11_2 P1_2 116.7(6) . . ?
C20_2 C11_2 P1_2 121.8(6) . . ?
C11_2 C12_2 C13_2 122.0(8) . . ?
C11_2 C12_2 H12_2 119.0 . . ?
C13_2 C12_2 H12_2 119.0 . . ?
C14_2 C13_2 C12_2 118.5(8) . . ?
C14_2 C13_2 H13_2 120.8 . . ?
C12_2 C13_2 H13_2 120.8 . . ?
C13_2 C14_2 C15_2 121.8(7) . . ?
C13_2 C14_2 H14_2 119.1 . . ?
C15_2 C14_2 H14_2 119.1 . . ?
C16_2 C15_2 C20_2 120.7(5) . . ?
C16_2 C15_2 C14_2 119.8(5) . . ?
C20_2 C15_2 C14_2 119.4(5) . . ?
C17_2 C16_2 C15_2 120.9(5) . . ?
C17_2 C16_2 H16_2 119.6 . . ?
C15_2 C16_2 H16_2 119.6 . . ?
C16_2 C17_2 C18_2 119.1(5) . . ?
C16_2 C17_2 H17_2 120.4 . . ?
C18_2 C17_2 H17_2 120.4 . . ?
C19_2 C18_2 C17_2 122.9(5) . . ?
C19_2 C18_2 H18_2 118.5 . . ?
C17_2 C18_2 H18_2 118.5 . . ?
C18_2 C19_2 C20_2 118.6(5) . . ?
C18_2 C19_2 C21_2 122.1(5) . . ?
C20_2 C19_2 C21_2 119.4(5) . . ?
C15_2 C20_2 C11_2 116.6(5) . . ?
C15_2 C20_2 C19_2 117.8(5) . . ?
C11_2 C20_2 C19_2 125.6(5) . . ?
N25_2 C21_2 C22_2 106.4(6) . . ?
N25_2 C21_2 C19_2 128.4(5) . . ?
C22_2 C21_2 C19_2 125.2(6) . . ?
C21_2 C22_2 C23_2 109.3(6) . . ?
C21_2 C22_2 P1_2 124.3(6) . . ?
C23_2 C22_2 P1_2 126.3(6) . . ?
C24_2 C23_2 C22_2 104.9(7) . . ?
C24_2 C23_2 H23_2 127.6 . . ?
C22_2 C23_2 H23_2 127.6 . . ?
N25_2 C24_2 C23_2 109.2(8) . . ?
N25_2 C24_2 H24_2 125.4 . . ?
C23_2 C24_2 H24_2 125.4 . . ?
C24_2 N25_2 C21_2 110.1(7) . . ?
C24_2 N25_2 C26_2 120.0(7) . . ?
C21_2 N25_2 C26_2 129.8(6) . . ?
N25_2 C26_2 H26A_2 109.5 . . ?
N25_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
N25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C36_2 C31_2 C32_2 119.0(5) . . ?
C36_2 C31_2 P1_2 120.5(4) . . ?
C32_2 C31_2 P1_2 120.4(4) . . ?
C33_2 C32_2 C31_2 119.6(6) . . ?
C33_2 C32_2 H32_2 120.2 . . ?
C31_2 C32_2 H32_2 120.2 . . ?
C34_2 C33_2 C32_2 119.9(6) . . ?
C34_2 C33_2 H33_2 120.1 . . ?
C32_2 C33_2 H33_2 120.1 . . ?
C35_2 C34_2 C33_2 121.1(6) . . ?
C35_2 C34_2 H34_2 119.4 . . ?
C33_2 C34_2 H34_2 119.4 . . ?
C34_2 C35_2 C36_2 120.1(6) . . ?
C34_2 C35_2 H35_2 120.0 . . ?
C36_2 C35_2 H35_2 120.0 . . ?
C31_2 C36_2 C35_2 120.2(6) . . ?
C31_2 C36_2 H36_2 119.9 . . ?
C35_2 C36_2 H36_2 119.9 . . ?
C46_2 C41_2 C42_2 113.3(4) . . ?
C46_2 C41_2 B1_2 121.7(4) . . ?
C42_2 C41_2 B1_2 124.8(5) . . ?
F42_2 C42_2 C43_2 116.1(5) . . ?
F42_2 C42_2 C41_2 120.3(4) . . ?
C43_2 C42_2 C41_2 123.6(5) . . ?
F43_2 C43_2 C44_2 118.7(5) . . ?
F43_2 C43_2 C42_2 120.5(5) . . ?
C44_2 C43_2 C42_2 120.7(5) . . ?
F44_2 C44_2 C43_2 121.2(5) . . ?
F44_2 C44_2 C45_2 120.2(5) . . ?
C43_2 C44_2 C45_2 118.6(5) . . ?
F45_2 C45_2 C44_2 119.8(5) . . ?
F45_2 C45_2 C46_2 120.6(5) . . ?
C44_2 C45_2 C46_2 119.6(5) . . ?
F46_2 C46_2 C41_2 120.3(4) . . ?
F46_2 C46_2 C45_2 115.6(4) . . ?
C41_2 C46_2 C45_2 124.1(5) . . ?
C56_2 C51_2 C52_2 112.5(5) . . ?
C56_2 C51_2 B1_2 120.2(4) . . ?
C52_2 C51_2 B1_2 126.8(5) . . ?
F52_2 C52_2 C53_2 114.4(4) . . ?
F52_2 C52_2 C51_2 120.9(5) . . ?
C53_2 C52_2 C51_2 124.7(5) . . ?
F53_2 C53_2 C52_2 120.8(5) . . ?
F53_2 C53_2 C54_2 119.2(5) . . ?
C52_2 C53_2 C54_2 120.0(5) . . ?
F54_2 C54_2 C53_2 121.2(5) . . ?
F54_2 C54_2 C55_2 120.5(5) . . ?
C53_2 C54_2 C55_2 118.2(5) . . ?
F55_2 C55_2 C56_2 121.4(5) . . ?
F55_2 C55_2 C54_2 119.6(5) . . ?
C56_2 C55_2 C54_2 118.9(5) . . ?
F56_2 C56_2 C55_2 115.8(5) . . ?
F56_2 C56_2 C51_2 118.6(5) . . ?
C55_2 C56_2 C51_2 125.5(5) . . ?
C66_2 C61_2 C62_2 113.5(5) . . ?
C66_2 C61_2 B1_2 126.9(5) . . ?
C62_2 C61_2 B1_2 119.4(5) . . ?
F62_2 C62_2 C63_2 116.2(5) . . ?
F62_2 C62_2 C61_2 118.9(5) . . ?
C63_2 C62_2 C61_2 124.9(5) . . ?
F63_2 C63_2 C62_2 121.9(6) . . ?
F63_2 C63_2 C64_2 118.4(5) . . ?
C62_2 C63_2 C64_2 119.7(6) . . ?
F64_2 C64_2 C65_2 121.6(6) . . ?
F64_2 C64_2 C63_2 120.1(6) . . ?
C65_2 C64_2 C63_2 118.3(5) . . ?
C64_2 C65_2 F65_2 120.4(5) . . ?
C64_2 C65_2 C66_2 120.1(6) . . ?
F65_2 C65_2 C66_2 119.4(6) . . ?
F66_2 C66_2 C61_2 120.9(5) . . ?
F66_2 C66_2 C65_2 115.6(5) . . ?
C61_2 C66_2 C65_2 123.5(6) . . ?
C12B_2 C11B_2 C20B_2 121.1(18) . . ?
C12B_2 C11B_2 P1_2 114.2(15) . . ?
C20B_2 C11B_2 P1_2 124.6(15) . . ?
C11B_2 C12B_2 C13B_2 122.8(19) . . ?
C11B_2 C12B_2 H12B_2 118.6 . . ?
C13B_2 C12B_2 H12B_2 118.6 . . ?
C14B_2 C13B_2 C12B_2 118(2) . . ?
C14B_2 C13B_2 H13B_2 121.2 . . ?
C12B_2 C13B_2 H13B_2 121.2 . . ?
C13B_2 C14B_2 C15B_2 121.4(19) . . ?
C13B_2 C14B_2 H14B_2 119.3 . . ?
C15B_2 C14B_2 H14B_2 119.3 . . ?
C16B_2 C15B_2 C20B_2 118.6(13) . . ?
C16B_2 C15B_2 C14B_2 120.3(14) . . ?
C20B_2 C15B_2 C14B_2 121.0(14) . . ?
C17B_2 C16B_2 C15B_2 121.9(15) . . ?
C17B_2 C16B_2 H16B_2 119.1 . . ?
C15B_2 C16B_2 H16B_2 119.1 . . ?
C16B_2 C17B_2 C18B_2 118.7(15) . . ?
C16B_2 C17B_2 H17B_2 120.6 . . ?
C18B_2 C17B_2 H17B_2 120.6 . . ?
C19B_2 C18B_2 C17B_2 123.3(14) . . ?
C19B_2 C18B_2 H18B_2 118.4 . . ?
C17B_2 C18B_2 H18B_2 118.4 . . ?
C18B_2 C19B_2 C20B_2 116.5(13) . . ?
C18B_2 C19B_2 C21B_2 124.0(13) . . ?
C20B_2 C19B_2 C21B_2 119.4(12) . . ?
C15B_2 C20B_2 C19B_2 120.5(13) . . ?
C15B_2 C20B_2 C11B_2 115.8(14) . . ?
C19B_2 C20B_2 C11B_2 123.7(14) . . ?
C22B_2 C21B_2 N25B_2 106.0(13) . . ?
C22B_2 C21B_2 C19B_2 126.6(14) . . ?
N25B_2 C21B_2 C19B_2 127.3(13) . . ?
C21B_2 C22B_2 C23B_2 110.3(16) . . ?
C21B_2 C22B_2 P1_2 121.4(14) . . ?
C23B_2 C22B_2 P1_2 128.2(14) . . ?
C24B_2 C23B_2 C22B_2 103.9(16) . . ?
C24B_2 C23B_2 H23B_2 128.1 . . ?
C22B_2 C23B_2 H23B_2 128.1 . . ?
N25B_2 C24B_2 C23B_2 110.2(19) . . ?
N25B_2 C24B_2 H24B_2 124.9 . . ?
C23B_2 C24B_2 H24B_2 124.9 . . ?
C24B_2 N25B_2 C21B_2 109.6(15) . . ?
C24B_2 N25B_2 C26B_2 120.5(17) . . ?
C21B_2 N25B_2 C26B_2 129.9(14) . . ?
N25B_2 C26B_2 H26D_2 109.5 . . ?
N25B_2 C26B_2 H26E_2 109.5 . . ?
H26D_2 C26B_2 H26E_2 109.5 . . ?
N25B_2 C26B_2 H26F_2 109.5 . . ?
H26D_2 C26B_2 H26F_2 109.5 . . ?
H26E_2 C26B_2 H26F_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22_1 P1_1 O1_1 B1_1 -32.0(6) . . . . ?
C11_1 P1_1 O1_1 B1_1 85.2(5) . . . . ?
C31_1 P1_1 O1_1 B1_1 -153.6(5) . . . . ?
P1_1 O1_1 B1_1 C61_1 -37.6(6) . . . . ?
P1_1 O1_1 B1_1 C51_1 89.6(5) . . . . ?
P1_1 O1_1 B1_1 C41_1 -157.3(4) . . . . ?
O1_1 P1_1 C11_1 C12_1 64.5(6) . . . . ?
C22_1 P1_1 C11_1 C12_1 -170.0(5) . . . . ?
C31_1 P1_1 C11_1 C12_1 -52.3(6) . . . . ?
O1_1 P1_1 C11_1 C20_1 -111.3(5) . . . . ?
C22_1 P1_1 C11_1 C20_1 14.1(6) . . . . ?
C31_1 P1_1 C11_1 C20_1 131.9(5) . . . . ?
C20_1 C11_1 C12_1 C13_1 0.8(10) . . . . ?
P1_1 C11_1 C12_1 C13_1 -175.0(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 2.3(11) . . . . ?
C12_1 C13_1 C14_1 C15_1 -2.1(11) . . . . ?
C13_1 C14_1 C15_1 C16_1 177.9(8) . . . . ?
C13_1 C14_1 C15_1 C20_1 -1.3(11) . . . . ?
C14_1 C15_1 C16_1 C17_1 178.5(8) . . . . ?
C20_1 C15_1 C16_1 C17_1 -2.3(11) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.6(12) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.8(12) . . . . ?
C17_1 C18_1 C19_1 C21_1 -178.8(7) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.7(10) . . . . ?
C21_1 C19_1 C20_1 C15_1 178.1(6) . . . . ?
C18_1 C19_1 C20_1 C15_1 -1.4(9) . . . . ?
C21_1 C19_1 C20_1 C11_1 -4.9(9) . . . . ?
C18_1 C19_1 C20_1 C11_1 175.7(6) . . . . ?
C14_1 C15_1 C20_1 C19_1 -178.5(6) . . . . ?
C16_1 C15_1 C20_1 C19_1 2.3(10) . . . . ?
C14_1 C15_1 C20_1 C11_1 4.1(9) . . . . ?
C16_1 C15_1 C20_1 C11_1 -175.1(6) . . . . ?
C12_1 C11_1 C20_1 C19_1 178.8(7) . . . . ?
P1_1 C11_1 C20_1 C19_1 -5.6(9) . . . . ?
C12_1 C11_1 C20_1 C15_1 -4.0(9) . . . . ?
P1_1 C11_1 C20_1 C15_1 171.6(5) . . . . ?
C20_1 C19_1 C21_1 C22_1 2.8(10) . . . . ?
C18_1 C19_1 C21_1 C22_1 -177.7(6) . . . . ?
C20_1 C19_1 C21_1 N25_1 -171.4(6) . . . . ?
C18_1 C19_1 C21_1 N25_1 8.0(10) . . . . ?
C19_1 C21_1 C22_1 C23_1 -175.2(6) . . . . ?
N25_1 C21_1 C22_1 C23_1 0.0(7) . . . . ?
C19_1 C21_1 C22_1 P1_1 10.0(9) . . . . ?
N25_1 C21_1 C22_1 P1_1 -174.8(4) . . . . ?
O1_1 P1_1 C22_1 C21_1 105.7(6) . . . . ?
C11_1 P1_1 C22_1 C21_1 -16.8(6) . . . . ?
C31_1 P1_1 C22_1 C21_1 -135.7(5) . . . . ?
O1_1 P1_1 C22_1 C23_1 -68.1(6) . . . . ?
C11_1 P1_1 C22_1 C23_1 169.4(6) . . . . ?
C31_1 P1_1 C22_1 C23_1 50.5(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.9(7) . . . . ?
P1_1 C22_1 C23_1 C24_1 175.5(5) . . . . ?
C22_1 C23_1 C24_1 N25_1 -1.5(7) . . . . ?
C23_1 C24_1 N25_1 C26_1 -172.0(6) . . . . ?
C23_1 C24_1 N25_1 C21_1 1.5(7) . . . . ?
C22_1 C21_1 N25_1 C24_1 -0.9(7) . . . . ?
C19_1 C21_1 N25_1 C24_1 174.2(6) . . . . ?
C22_1 C21_1 N25_1 C26_1 171.7(7) . . . . ?
C19_1 C21_1 N25_1 C26_1 -13.1(11) . . . . ?
O1_1 P1_1 C31_1 C32_1 -11.8(7) . . . . ?
C22_1 P1_1 C31_1 C32_1 -137.4(6) . . . . ?
C11_1 P1_1 C31_1 C32_1 109.6(7) . . . . ?
O1_1 P1_1 C31_1 C36_1 170.0(5) . . . . ?
C22_1 P1_1 C31_1 C36_1 44.3(6) . . . . ?
C11_1 P1_1 C31_1 C36_1 -68.7(6) . . . . ?
C36_1 C31_1 C32_1 C33_1 -1.0(12) . . . . ?
P1_1 C31_1 C32_1 C33_1 -179.2(7) . . . . ?
C31_1 C32_1 C33_1 C34_1 2.1(14) . . . . ?
C32_1 C33_1 C34_1 C35_1 -2.0(13) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.9(11) . . . . ?
C32_1 C31_1 C36_1 C35_1 -0.1(11) . . . . ?
P1_1 C31_1 C36_1 C35_1 178.2(5) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.1(11) . . . . ?
O1_1 B1_1 C41_1 C42_1 141.1(5) . . . . ?
C61_1 B1_1 C41_1 C42_1 24.4(8) . . . . ?
C51_1 B1_1 C41_1 C42_1 -101.8(6) . . . . ?
O1_1 B1_1 C41_1 C46_1 -43.2(7) . . . . ?
C61_1 B1_1 C41_1 C46_1 -160.0(5) . . . . ?
C51_1 B1_1 C41_1 C46_1 73.9(6) . . . . ?
C46_1 C41_1 C42_1 F42_1 -176.5(5) . . . . ?
B1_1 C41_1 C42_1 F42_1 -0.6(8) . . . . ?
C46_1 C41_1 C42_1 C43_1 1.6(8) . . . . ?
B1_1 C41_1 C42_1 C43_1 177.6(6) . . . . ?
F42_1 C42_1 C43_1 F43_1 -2.1(8) . . . . ?
C41_1 C42_1 C43_1 F43_1 179.6(5) . . . . ?
F42_1 C42_1 C43_1 C44_1 179.9(5) . . . . ?
C41_1 C42_1 C43_1 C44_1 1.6(9) . . . . ?
F43_1 C43_1 C44_1 F44_1 1.8(9) . . . . ?
C42_1 C43_1 C44_1 F44_1 179.8(6) . . . . ?
F43_1 C43_1 C44_1 C45_1 178.3(5) . . . . ?
C42_1 C43_1 C44_1 C45_1 -3.7(9) . . . . ?
F44_1 C44_1 C45_1 F45_1 -0.3(9) . . . . ?
C43_1 C44_1 C45_1 F45_1 -176.8(5) . . . . ?
F44_1 C44_1 C45_1 C46_1 179.0(6) . . . . ?
C43_1 C44_1 C45_1 C46_1 2.5(9) . . . . ?
F45_1 C45_1 C46_1 F46_1 2.9(9) . . . . ?
C44_1 C45_1 C46_1 F46_1 -176.4(5) . . . . ?
F45_1 C45_1 C46_1 C41_1 -179.7(5) . . . . ?
C44_1 C45_1 C46_1 C41_1 1.0(9) . . . . ?
C42_1 C41_1 C46_1 F46_1 174.3(5) . . . . ?
B1_1 C41_1 C46_1 F46_1 -1.8(8) . . . . ?
C42_1 C41_1 C46_1 C45_1 -3.0(9) . . . . ?
B1_1 C41_1 C46_1 C45_1 -179.1(6) . . . . ?
O1_1 B1_1 C51_1 C56_1 7.8(7) . . . . ?
C61_1 B1_1 C51_1 C56_1 129.8(6) . . . . ?
C41_1 B1_1 C51_1 C56_1 -107.0(6) . . . . ?
O1_1 B1_1 C51_1 C52_1 177.3(4) . . . . ?
C61_1 B1_1 C51_1 C52_1 -60.7(7) . . . . ?
C41_1 B1_1 C51_1 C52_1 62.5(6) . . . . ?
C56_1 C51_1 C52_1 F52_1 179.1(4) . . . . ?
B1_1 C51_1 C52_1 F52_1 8.3(7) . . . . ?
C56_1 C51_1 C52_1 C53_1 -0.9(7) . . . . ?
B1_1 C51_1 C52_1 C53_1 -171.6(5) . . . . ?
F52_1 C52_1 C53_1 F53_1 -2.7(7) . . . . ?
C51_1 C52_1 C53_1 F53_1 177.2(5) . . . . ?
F52_1 C52_1 C53_1 C54_1 178.1(5) . . . . ?
C51_1 C52_1 C53_1 C54_1 -2.0(8) . . . . ?
F53_1 C53_1 C54_1 F54_1 1.6(8) . . . . ?
C52_1 C53_1 C54_1 F54_1 -179.2(5) . . . . ?
F53_1 C53_1 C54_1 C55_1 -177.4(5) . . . . ?
C52_1 C53_1 C54_1 C55_1 1.8(8) . . . . ?
F54_1 C54_1 C55_1 F55_1 -1.1(8) . . . . ?
C53_1 C54_1 C55_1 F55_1 177.9(5) . . . . ?
F54_1 C54_1 C55_1 C56_1 -177.8(5) . . . . ?
C53_1 C54_1 C55_1 C56_1 1.2(8) . . . . ?
F55_1 C55_1 C56_1 F56_1 -1.4(7) . . . . ?
C54_1 C55_1 C56_1 F56_1 175.4(5) . . . . ?
F55_1 C55_1 C56_1 C51_1 178.9(5) . . . . ?
C54_1 C55_1 C56_1 C51_1 -4.3(8) . . . . ?
C52_1 C51_1 C56_1 F56_1 -175.7(4) . . . . ?
B1_1 C51_1 C56_1 F56_1 -5.6(8) . . . . ?
C52_1 C51_1 C56_1 C55_1 4.0(8) . . . . ?
B1_1 C51_1 C56_1 C55_1 174.1(5) . . . . ?
O1_1 B1_1 C61_1 C66_1 -66.0(6) . . . . ?
C51_1 B1_1 C61_1 C66_1 170.2(5) . . . . ?
C41_1 B1_1 C61_1 C66_1 50.8(7) . . . . ?
O1_1 B1_1 C61_1 C62_1 106.4(6) . . . . ?
C51_1 B1_1 C61_1 C62_1 -17.3(9) . . . . ?
C41_1 B1_1 C61_1 C62_1 -136.8(6) . . . . ?
C66_1 C61_1 C62_1 F62_1 178.5(5) . . . . ?
B1_1 C61_1 C62_1 F62_1 5.7(9) . . . . ?
C66_1 C61_1 C62_1 C63_1 -0.5(9) . . . . ?
B1_1 C61_1 C62_1 C63_1 -173.3(6) . . . . ?
F62_1 C62_1 C63_1 F63_1 -0.2(8) . . . . ?
C61_1 C62_1 C63_1 F63_1 178.8(5) . . . . ?
F62_1 C62_1 C63_1 C64_1 -179.5(6) . . . . ?
C61_1 C62_1 C63_1 C64_1 -0.5(9) . . . . ?
F63_1 C63_1 C64_1 C65_1 -178.0(6) . . . . ?
C62_1 C63_1 C64_1 C65_1 1.3(10) . . . . ?
F63_1 C63_1 C64_1 F64_1 1.5(10) . . . . ?
C62_1 C63_1 C64_1 F64_1 -179.2(6) . . . . ?
F64_1 C64_1 C65_1 F65_1 -0.1(10) . . . . ?
C63_1 C64_1 C65_1 F65_1 179.4(6) . . . . ?
F64_1 C64_1 C65_1 C66_1 179.3(6) . . . . ?
C63_1 C64_1 C65_1 C66_1 -1.1(10) . . . . ?
C64_1 C65_1 C66_1 F66_1 178.9(6) . . . . ?
F65_1 C65_1 C66_1 F66_1 -1.6(9) . . . . ?
C64_1 C65_1 C66_1 C61_1 0.1(10) . . . . ?
F65_1 C65_1 C66_1 C61_1 179.6(6) . . . . ?
C62_1 C61_1 C66_1 F66_1 -178.0(5) . . . . ?
B1_1 C61_1 C66_1 F66_1 -4.6(8) . . . . ?
C62_1 C61_1 C66_1 C65_1 0.7(9) . . . . ?
B1_1 C61_1 C66_1 C65_1 174.1(6) . . . . ?
C11B_2 P1_2 O1_2 B1_2 -74.3(10) . . . . ?
C22_2 P1_2 O1_2 B1_2 -88.3(6) . . . . ?
C11_2 P1_2 O1_2 B1_2 28.9(6) . . . . ?
C31_2 P1_2 O1_2 B1_2 155.6(5) . . . . ?
C22B_2 P1_2 O1_2 B1_2 41.9(10) . . . . ?
P1_2 O1_2 B1_2 C51_2 -98.0(5) . . . . ?
P1_2 O1_2 B1_2 C61_2 28.2(7) . . . . ?
P1_2 O1_2 B1_2 C41_2 149.0(4) . . . . ?
O1_2 P1_2 C11_2 C12_2 67.5(8) . . . . ?
C22_2 P1_2 C11_2 C12_2 -171.0(7) . . . . ?
C31_2 P1_2 C11_2 C12_2 -55.3(8) . . . . ?
O1_2 P1_2 C11_2 C20_2 -110.1(7) . . . . ?
C22_2 P1_2 C11_2 C20_2 11.4(8) . . . . ?
C31_2 P1_2 C11_2 C20_2 127.2(6) . . . . ?
C20_2 C11_2 C12_2 C13_2 3(2) . . . . ?
P1_2 C11_2 C12_2 C13_2 -174(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 1(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 -2(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -180(2) . . . . ?
C13_2 C14_2 C15_2 C20_2 -1(2) . . . . ?
C20_2 C15_2 C16_2 C17_2 -0.7(7) . . . . ?
C14_2 C15_2 C16_2 C17_2 177.9(5) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.2(8) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.1(8) . . . . ?
C17_2 C18_2 C19_2 C20_2 1.0(8) . . . . ?
C17_2 C18_2 C19_2 C21_2 -179.7(5) . . . . ?
C16_2 C15_2 C20_2 C11_2 -176.5(6) . . . . ?
C14_2 C15_2 C20_2 C11_2 4.9(8) . . . . ?
C16_2 C15_2 C20_2 C19_2 1.8(7) . . . . ?
C14_2 C15_2 C20_2 C19_2 -176.8(5) . . . . ?
C12_2 C11_2 C20_2 C15_2 -6.1(11) . . . . ?
P1_2 C11_2 C20_2 C15_2 171.3(5) . . . . ?
C12_2 C11_2 C20_2 C19_2 175.7(7) . . . . ?
P1_2 C11_2 C20_2 C19_2 -6.8(10) . . . . ?
C18_2 C19_2 C20_2 C15_2 -1.9(7) . . . . ?
C21_2 C19_2 C20_2 C15_2 178.8(5) . . . . ?
C18_2 C19_2 C20_2 C11_2 176.2(6) . . . . ?
C21_2 C19_2 C20_2 C11_2 -3.0(9) . . . . ?
C18_2 C19_2 C21_2 N25_2 7.2(9) . . . . ?
C20_2 C19_2 C21_2 N25_2 -173.6(6) . . . . ?
C18_2 C19_2 C21_2 C22_2 -173.1(6) . . . . ?
C20_2 C19_2 C21_2 C22_2 6.1(9) . . . . ?
N25_2 C21_2 C22_2 C23_2 -1.6(8) . . . . ?
C19_2 C21_2 C22_2 C23_2 178.6(6) . . . . ?
N25_2 C21_2 C22_2 P1_2 -179.0(6) . . . . ?
C19_2 C21_2 C22_2 P1_2 1.3(11) . . . . ?
O1_2 P1_2 C22_2 C21_2 117.2(7) . . . . ?
C11_2 P1_2 C22_2 C21_2 -9.0(8) . . . . ?
C31_2 P1_2 C22_2 C21_2 -128.5(7) . . . . ?
O1_2 P1_2 C22_2 C23_2 -59.7(8) . . . . ?
C11_2 P1_2 C22_2 C23_2 174.1(8) . . . . ?
C31_2 P1_2 C22_2 C23_2 54.7(9) . . . . ?
C21_2 C22_2 C23_2 C24_2 -0.1(12) . . . . ?
P1_2 C22_2 C23_2 C24_2 177.1(10) . . . . ?
C22_2 C23_2 C24_2 N25_2 1.9(16) . . . . ?
C23_2 C24_2 N25_2 C21_2 -3.1(16) . . . . ?
C23_2 C24_2 N25_2 C26_2 176.3(9) . . . . ?
C22_2 C21_2 N25_2 C24_2 2.9(12) . . . . ?
C19_2 C21_2 N25_2 C24_2 -177.4(10) . . . . ?
C22_2 C21_2 N25_2 C26_2 -176.4(8) . . . . ?
C19_2 C21_2 N25_2 C26_2 3.4(11) . . . . ?
O1_2 P1_2 C31_2 C36_2 -167.2(5) . . . . ?
C11B_2 P1_2 C31_2 C36_2 61.5(12) . . . . ?
C22_2 P1_2 C31_2 C36_2 74.8(6) . . . . ?
C11_2 P1_2 C31_2 C36_2 -37.7(6) . . . . ?
C22B_2 P1_2 C31_2 C36_2 -50.8(12) . . . . ?
O1_2 P1_2 C31_2 C32_2 15.3(6) . . . . ?
C11B_2 P1_2 C31_2 C32_2 -116.0(12) . . . . ?
C22_2 P1_2 C31_2 C32_2 -102.7(6) . . . . ?
C11_2 P1_2 C31_2 C32_2 144.8(6) . . . . ?
C22B_2 P1_2 C31_2 C32_2 131.7(12) . . . . ?
C36_2 C31_2 C32_2 C33_2 -1.6(10) . . . . ?
P1_2 C31_2 C32_2 C33_2 175.9(6) . . . . ?
C31_2 C32_2 C33_2 C34_2 1.9(12) . . . . ?
C32_2 C33_2 C34_2 C35_2 -1.4(12) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.6(11) . . . . ?
C32_2 C31_2 C36_2 C35_2 0.8(9) . . . . ?
P1_2 C31_2 C36_2 C35_2 -176.8(5) . . . . ?
C34_2 C35_2 C36_2 C31_2 -0.2(10) . . . . ?
O1_2 B1_2 C41_2 C46_2 41.2(7) . . . . ?
C51_2 B1_2 C41_2 C46_2 -75.2(6) . . . . ?
C61_2 B1_2 C41_2 C46_2 156.7(5) . . . . ?
O1_2 B1_2 C41_2 C42_2 -143.1(5) . . . . ?
C51_2 B1_2 C41_2 C42_2 100.5(6) . . . . ?
C61_2 B1_2 C41_2 C42_2 -27.6(8) . . . . ?
C46_2 C41_2 C42_2 F42_2 178.3(5) . . . . ?
B1_2 C41_2 C42_2 F42_2 2.3(8) . . . . ?
C46_2 C41_2 C42_2 C43_2 -2.5(8) . . . . ?
B1_2 C41_2 C42_2 C43_2 -178.4(6) . . . . ?
F42_2 C42_2 C43_2 F43_2 -1.2(8) . . . . ?
C41_2 C42_2 C43_2 F43_2 179.5(5) . . . . ?
F42_2 C42_2 C43_2 C44_2 -179.0(5) . . . . ?
C41_2 C42_2 C43_2 C44_2 1.8(9) . . . . ?
F43_2 C43_2 C44_2 F44_2 2.6(9) . . . . ?
C42_2 C43_2 C44_2 F44_2 -179.6(6) . . . . ?
F43_2 C43_2 C44_2 C45_2 -179.2(5) . . . . ?
C42_2 C43_2 C44_2 C45_2 -1.4(9) . . . . ?
F44_2 C44_2 C45_2 F45_2 -2.6(9) . . . . ?
C43_2 C44_2 C45_2 F45_2 179.3(6) . . . . ?
F44_2 C44_2 C45_2 C46_2 -179.8(6) . . . . ?
C43_2 C44_2 C45_2 C46_2 2.0(9) . . . . ?
C42_2 C41_2 C46_2 F46_2 -175.5(5) . . . . ?
B1_2 C41_2 C46_2 F46_2 0.6(8) . . . . ?
C42_2 C41_2 C46_2 C45_2 3.1(8) . . . . ?
B1_2 C41_2 C46_2 C45_2 179.2(5) . . . . ?
F45_2 C45_2 C46_2 F46_2 -1.6(8) . . . . ?
C44_2 C45_2 C46_2 F46_2 175.6(5) . . . . ?
F45_2 C45_2 C46_2 C41_2 179.7(5) . . . . ?
C44_2 C45_2 C46_2 C41_2 -3.1(9) . . . . ?
O1_2 B1_2 C51_2 C56_2 -178.2(4) . . . . ?
C61_2 B1_2 C51_2 C56_2 62.3(6) . . . . ?
C41_2 B1_2 C51_2 C56_2 -63.9(6) . . . . ?
O1_2 B1_2 C51_2 C52_2 -6.6(7) . . . . ?
C61_2 B1_2 C51_2 C52_2 -126.1(5) . . . . ?
C41_2 B1_2 C51_2 C52_2 107.7(6) . . . . ?
C56_2 C51_2 C52_2 F52_2 177.6(4) . . . . ?
B1_2 C51_2 C52_2 F52_2 5.4(7) . . . . ?
C56_2 C51_2 C52_2 C53_2 0.5(7) . . . . ?
B1_2 C51_2 C52_2 C53_2 -171.7(5) . . . . ?
F52_2 C52_2 C53_2 F53_2 2.9(7) . . . . ?
C51_2 C52_2 C53_2 F53_2 -179.8(4) . . . . ?
F52_2 C52_2 C53_2 C54_2 -176.5(4) . . . . ?
C51_2 C52_2 C53_2 C54_2 0.8(8) . . . . ?
F53_2 C53_2 C54_2 F54_2 -0.4(8) . . . . ?
C52_2 C53_2 C54_2 F54_2 179.0(5) . . . . ?
F53_2 C53_2 C54_2 C55_2 -179.6(5) . . . . ?
C52_2 C53_2 C54_2 C55_2 -0.2(8) . . . . ?
F54_2 C54_2 C55_2 F55_2 -2.3(8) . . . . ?
C53_2 C54_2 C55_2 F55_2 176.9(4) . . . . ?
F54_2 C54_2 C55_2 C56_2 179.2(5) . . . . ?
C53_2 C54_2 C55_2 C56_2 -1.5(8) . . . . ?
F55_2 C55_2 C56_2 F56_2 1.7(7) . . . . ?
C54_2 C55_2 C56_2 F56_2 -179.9(5) . . . . ?
F55_2 C55_2 C56_2 C51_2 -175.4(5) . . . . ?
C54_2 C55_2 C56_2 C51_2 3.0(8) . . . . ?
C52_2 C51_2 C56_2 F56_2 -179.4(4) . . . . ?
B1_2 C51_2 C56_2 F56_2 -6.7(7) . . . . ?
C52_2 C51_2 C56_2 C55_2 -2.4(7) . . . . ?
B1_2 C51_2 C56_2 C55_2 170.3(5) . . . . ?
O1_2 B1_2 C61_2 C66_2 -106.8(6) . . . . ?
C51_2 B1_2 C61_2 C66_2 15.0(8) . . . . ?
C41_2 B1_2 C61_2 C66_2 136.8(6) . . . . ?
O1_2 B1_2 C61_2 C62_2 68.6(6) . . . . ?
C51_2 B1_2 C61_2 C62_2 -169.6(5) . . . . ?
C41_2 B1_2 C61_2 C62_2 -47.9(7) . . . . ?
C66_2 C61_2 C62_2 F62_2 -179.6(5) . . . . ?
B1_2 C61_2 C62_2 F62_2 4.5(8) . . . . ?
C66_2 C61_2 C62_2 C63_2 0.2(8) . . . . ?
B1_2 C61_2 C62_2 C63_2 -175.8(6) . . . . ?
F62_2 C62_2 C63_2 F63_2 -1.4(9) . . . . ?
C61_2 C62_2 C63_2 F63_2 178.8(6) . . . . ?
F62_2 C62_2 C63_2 C64_2 -179.2(5) . . . . ?
C61_2 C62_2 C63_2 C64_2 1.0(9) . . . . ?
F63_2 C63_2 C64_2 F64_2 -0.2(9) . . . . ?
C62_2 C63_2 C64_2 F64_2 177.7(6) . . . . ?
F63_2 C63_2 C64_2 C65_2 -179.1(6) . . . . ?
C62_2 C63_2 C64_2 C65_2 -1.2(9) . . . . ?
F64_2 C64_2 C65_2 F65_2 0.7(9) . . . . ?
C63_2 C64_2 C65_2 F65_2 179.6(5) . . . . ?
F64_2 C64_2 C65_2 C66_2 -178.6(5) . . . . ?
C63_2 C64_2 C65_2 C66_2 0.3(9) . . . . ?
C62_2 C61_2 C66_2 F66_2 -178.6(5) . . . . ?
B1_2 C61_2 C66_2 F66_2 -3.0(8) . . . . ?
C62_2 C61_2 C66_2 C65_2 -1.1(8) . . . . ?
B1_2 C61_2 C66_2 C65_2 174.4(5) . . . . ?
C64_2 C65_2 C66_2 F66_2 178.5(5) . . . . ?
F65_2 C65_2 C66_2 F66_2 -0.8(7) . . . . ?
C64_2 C65_2 C66_2 C61_2 1.0(9) . . . . ?
F65_2 C65_2 C66_2 C61_2 -178.4(5) . . . . ?
O1_2 P1_2 C11B_2 C12B_2 -72(3) . . . . ?
C31_2 P1_2 C11B_2 C12B_2 53(3) . . . . ?
C22B_2 P1_2 C11B_2 C12B_2 167(3) . . . . ?
O1_2 P1_2 C11B_2 C20B_2 105(3) . . . . ?
C31_2 P1_2 C11B_2 C20B_2 -130(3) . . . . ?
C22B_2 P1_2 C11B_2 C20B_2 -15(4) . . . . ?
C20B_2 C11B_2 C12B_2 C13B_2 -1(7) . . . . ?
P1_2 C11B_2 C12B_2 C13B_2 176(4) . . . . ?
C11B_2 C12B_2 C13B_2 C14B_2 -4(8) . . . . ?
C12B_2 C13B_2 C14B_2 C15B_2 8(8) . . . . ?
C13B_2 C14B_2 C15B_2 C16B_2 178(4) . . . . ?
C13B_2 C14B_2 C15B_2 C20B_2 -6(5) . . . . ?
C20B_2 C15B_2 C16B_2 C17B_2 2(4) . . . . ?
C14B_2 C15B_2 C16B_2 C17B_2 178(2) . . . . ?
C15B_2 C16B_2 C17B_2 C18B_2 4(3) . . . . ?
C16B_2 C17B_2 C18B_2 C19B_2 -7(3) . . . . ?
C17B_2 C18B_2 C19B_2 C20B_2 3(3) . . . . ?
C17B_2 C18B_2 C19B_2 C21B_2 -179(2) . . . . ?
C16B_2 C15B_2 C20B_2 C19B_2 -6(3) . . . . ?
C14B_2 C15B_2 C20B_2 C19B_2 178(2) . . . . ?
C16B_2 C15B_2 C20B_2 C11B_2 177(3) . . . . ?
C14B_2 C15B_2 C20B_2 C11B_2 1(4) . . . . ?
C18B_2 C19B_2 C20B_2 C15B_2 3(3) . . . . ?
C21B_2 C19B_2 C20B_2 C15B_2 -174(2) . . . . ?
C18B_2 C19B_2 C20B_2 C11B_2 -180(3) . . . . ?
C21B_2 C19B_2 C20B_2 C11B_2 3(4) . . . . ?
C12B_2 C11B_2 C20B_2 C15B_2 3(5) . . . . ?
P1_2 C11B_2 C20B_2 C15B_2 -174(3) . . . . ?
C12B_2 C11B_2 C20B_2 C19B_2 -174(3) . . . . ?
P1_2 C11B_2 C20B_2 C19B_2 9(5) . . . . ?
C18B_2 C19B_2 C21B_2 C22B_2 179(3) . . . . ?
C20B_2 C19B_2 C21B_2 C22B_2 -3(4) . . . . ?
C18B_2 C19B_2 C21B_2 N25B_2 -5(4) . . . . ?
C20B_2 C19B_2 C21B_2 N25B_2 173(2) . . . . ?
N25B_2 C21B_2 C22B_2 C23B_2 -1(4) . . . . ?
C19B_2 C21B_2 C22B_2 C23B_2 175(3) . . . . ?
N25B_2 C21B_2 C22B_2 P1_2 176(3) . . . . ?
C19B_2 C21B_2 C22B_2 P1_2 -7(5) . . . . ?
O1_2 P1_2 C22B_2 C21B_2 -111(3) . . . . ?
C11B_2 P1_2 C22B_2 C21B_2 15(4) . . . . ?
C31_2 P1_2 C22B_2 C21B_2 136(3) . . . . ?
O1_2 P1_2 C22B_2 C23B_2 66(4) . . . . ?
C11B_2 P1_2 C22B_2 C23B_2 -169(4) . . . . ?
C31_2 P1_2 C22B_2 C23B_2 -47(4) . . . . ?
C21B_2 C22B_2 C23B_2 C24B_2 0(8) . . . . ?
P1_2 C22B_2 C23B_2 C24B_2 -177(8) . . . . ?
C22B_2 C23B_2 C24B_2 N25B_2 1(13) . . . . ?
C23B_2 C24B_2 N25B_2 C21B_2 -2(13) . . . . ?
C23B_2 C24B_2 N25B_2 C26B_2 175(6) . . . . ?
C22B_2 C21B_2 N25B_2 C24B_2 2(8) . . . . ?
C19B_2 C21B_2 N25B_2 C24B_2 -175(8) . . . . ?
C22B_2 C21B_2 N25B_2 C26B_2 -175(3) . . . . ?
C19B_2 C21B_2 N25B_2 C26B_2 8(4) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.047

