# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_dw023_0m
_database_code_depnum_ccdc_archive 'CCDC 1403531'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C18 H3 F12 N3 P'
_chemical_formula_sum            'C42 H3 B F32 N3 P'
_chemical_formula_weight         1199.25

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7013(5)
_cell_length_b                   11.2094(6)
_cell_length_c                   17.8097(8)
_cell_angle_alpha                90.007(2)
_cell_angle_beta                 104.509(2)
_cell_angle_gamma                98.160(2)
_cell_volume                     2045.87(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      4.728
_cell_measurement_theta_max      55.006

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34643
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.54
_reflns_number_total             9340
_reflns_number_gt                7059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_cell_refinement       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_data_reduction        
'Bruker SAINT. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'
_computing_structure_solution    
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_structure_refinement  
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_molecular_graphics    
'Ortep for Windows (L. J. Farrugia, J. Appl. Cryst. 1997, 30, 565)'
_computing_publication_material  
'WinGX v1.70.01 (L. J. Farrugia, J. Appl. Cryst. 1999, 32, 837)'



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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.7914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9340
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.51825(5) 1.11234(4) 0.24629(3) 0.02219(11) Uani 1 1 d . . .
F7 F 0.33214(17) 0.86896(12) -0.00631(7) 0.0628(4) Uani 1 1 d . . .
F6 F 0.03001(12) 1.01619(12) 0.10853(9) 0.0561(4) Uani 1 1 d . . .
F5 F 0.22069(11) 1.11028(11) 0.22712(7) 0.0388(3) Uani 1 1 d . . .
F2 F 0.46841(13) 1.33963(11) 0.48744(6) 0.0421(3) Uani 1 1 d . . .
F1 F 0.53190(12) 1.15101(10) 0.42381(6) 0.0358(3) Uani 1 1 d . . .
F3 F 0.33677(12) 1.50405(11) 0.24247(7) 0.0420(3) Uani 1 1 d . . .
F4 F 0.39401(11) 1.31015(10) 0.17590(6) 0.0324(3) Uani 1 1 d . . .
F9 F 0.41869(10) 0.83950(10) 0.25881(6) 0.0309(3) Uani 1 1 d . . .
F12 F 0.76102(10) 1.15457(10) 0.36710(7) 0.0336(3) Uani 1 1 d . . .
F11 F 0.87461(10) 1.00126(11) 0.46895(6) 0.0382(3) Uani 1 1 d . . .
F10 F 0.53017(10) 0.69099(9) 0.35992(6) 0.0310(3) Uani 1 1 d . . .
F8 F 0.52741(13) 0.96245(11) 0.11425(7) 0.0454(3) Uani 1 1 d . . .
F20 F 1.17216(12) 0.41967(12) 0.01624(7) 0.0416(3) Uani 1 1 d . . .
F30 F 0.88154(14) 0.33046(11) 0.50765(6) 0.0486(3) Uani 1 1 d . . .
F15 F 1.23234(11) 1.06286(10) 0.40260(7) 0.0392(3) Uani 1 1 d . . .
F14 F 1.34048(10) 0.85635(11) 0.40801(6) 0.0385(3) Uani 1 1 d . . .
F13 F 1.20207(10) 0.65519(10) 0.33274(6) 0.0297(2) Uani 1 1 d . . .
F17 F 0.83366(10) 0.86069(9) 0.25558(6) 0.0292(2) Uani 1 1 d . . .
F16 F 0.97600(11) 1.05914(10) 0.32680(7) 0.0374(3) Uani 1 1 d . . .
F32 F 0.76334(11) 0.63823(10) 0.33840(6) 0.0328(3) Uani 1 1 d . . .
F31 F 0.73351(12) 0.50958(12) 0.46065(7) 0.0449(3) Uani 1 1 d . . .
F29 F 1.06079(13) 0.28678(10) 0.42997(7) 0.0424(3) Uani 1 1 d . . .
F28 F 1.08716(11) 0.40864(10) 0.30665(6) 0.0314(3) Uani 1 1 d . . .
F18 F 0.87635(10) 0.37711(9) 0.17209(6) 0.0307(3) Uani 1 1 d . . .
F21 F 1.25431(11) 0.65337(11) 0.07021(7) 0.0359(3) Uani 1 1 d . . .
F22 F 1.16029(10) 0.74487(9) 0.17649(6) 0.0267(2) Uani 1 1 d . . .
F19 F 0.98409(12) 0.28268(10) 0.07030(7) 0.0421(3) Uani 1 1 d . . .
F25 F 0.46958(11) 0.67087(11) -0.00518(7) 0.0409(3) Uani 1 1 d . . .
F27 F 0.90813(10) 0.79163(9) 0.12128(6) 0.0300(2) Uani 1 1 d . . .
F26 F 0.70086(12) 0.81728(11) 0.00747(7) 0.0397(3) Uani 1 1 d . . .
F24 F 0.45253(10) 0.50031(11) 0.10173(7) 0.0392(3) Uani 1 1 d . . .
F23 F 0.65650(10) 0.47213(9) 0.21666(6) 0.0296(2) Uani 1 1 d . . .
C16 C 0.70508(18) 0.84246(17) 0.41709(10) 0.0256(4) Uani 1 1 d . . .
H1 H 0.7442 0.7886 0.4538 0.031 Uiso 1 1 calc R . .
C15 C 0.58963(17) 0.80457(16) 0.36243(10) 0.0228(4) Uani 1 1 d . . .
C14 C 0.53156(16) 0.88210(16) 0.30933(10) 0.0221(4) Uani 1 1 d . . .
C13 C 0.58802(17) 1.00234(16) 0.30929(10) 0.0216(4) Uani 1 1 d . . .
C7 C 0.38081(19) 1.04248(16) 0.17269(10) 0.0259(4) Uani 1 1 d . . .
C12 C 0.4039(2) 0.97769(18) 0.11210(11) 0.0327(5) Uani 1 1 d . . .
C11 C 0.3033(3) 0.92814(18) 0.05117(11) 0.0422(6) Uani 1 1 d . . .
C10 C 0.1766(2) 0.93912(19) 0.04915(13) 0.0466(6) Uani 1 1 d . . .
H2 H 0.1071 0.9038 0.0074 0.056 Uiso 1 1 calc R . .
C8 C 0.25179(19) 1.05206(17) 0.17019(11) 0.0296(4) Uani 1 1 d . . .
C9 C 0.1522(2) 1.00196(18) 0.10850(13) 0.0389(5) Uani 1 1 d . . .
C1 C 0.47087(16) 1.22869(16) 0.29722(10) 0.0215(4) Uani 1 1 d . . .
C6 C 0.41789(17) 1.32049(17) 0.25338(10) 0.0242(4) Uani 1 1 d . . .
C5 C 0.38550(18) 1.41797(17) 0.28714(11) 0.0263(4) Uani 1 1 d . . .
C4 C 0.40184(18) 1.42618(17) 0.36648(11) 0.0293(4) Uani 1 1 d . . .
H3 H 0.3792 1.4932 0.3901 0.035 Uiso 1 1 calc R . .
C3 C 0.45164(19) 1.33498(18) 0.41034(11) 0.0282(4) Uani 1 1 d . . .
C2 C 0.48590(17) 1.23727(17) 0.37731(10) 0.0248(4) Uani 1 1 d . . .
C17 C 0.76199(17) 0.96067(18) 0.41698(10) 0.0256(4) Uani 1 1 d . . .
C18 C 0.70602(17) 1.03874(16) 0.36476(11) 0.0242(4) Uani 1 1 d . . .
N1 N 0.62613(16) 1.18880(15) 0.20573(10) 0.0330(4) Uani 1 1 d . . .
N2 N 0.71609(17) 1.13988(15) 0.19022(9) 0.0314(4) Uani 1 1 d . . .
N3 N 0.80068(19) 1.10868(18) 0.17425(11) 0.0444(5) Uani 1 1 d . . .
C28 C 1.12210(18) 0.46639(18) 0.06961(10) 0.0277(4) Uani 1 1 d . . .
C27 C 1.02645(19) 0.39789(17) 0.09694(11) 0.0272(4) Uani 1 1 d . . .
C26 C 0.97420(17) 0.44819(16) 0.15043(10) 0.0222(4) Uani 1 1 d . . .
C25 C 1.01444(16) 0.56490(16) 0.18239(9) 0.0196(4) Uani 1 1 d . . .
C37 C 0.92124(17) 0.52773(15) 0.31282(10) 0.0209(4) Uani 1 1 d . . .
C38 C 0.99535(18) 0.43777(16) 0.34097(10) 0.0238(4) Uani 1 1 d . . .
C39 C 0.9841(2) 0.37166(17) 0.40563(11) 0.0293(4) Uani 1 1 d . . .
C40 C 0.8947(2) 0.39409(18) 0.44524(10) 0.0322(5) Uani 1 1 d . . .
C22 C 1.16038(18) 0.96065(17) 0.36689(10) 0.0276(4) Uani 1 1 d . . .
C21 C 1.21487(17) 0.85644(18) 0.36841(10) 0.0261(4) Uani 1 1 d . . .
C20 C 1.14097(17) 0.75351(16) 0.32946(10) 0.0226(4) Uani 1 1 d . . .
C19 C 1.01170(17) 0.74656(16) 0.28654(10) 0.0205(4) Uani 1 1 d . . .
C24 C 0.96079(17) 0.85280(16) 0.29034(10) 0.0223(4) Uani 1 1 d . . .
C23 C 1.03220(18) 0.95868(16) 0.32809(11) 0.0257(4) Uani 1 1 d . . .
C42 C 0.83614(18) 0.54829(16) 0.35742(10) 0.0244(4) Uani 1 1 d . . .
C41 C 0.82003(19) 0.48391(18) 0.42118(11) 0.0305(4) Uani 1 1 d . . .
C29 C 1.16277(17) 0.58348(17) 0.09689(10) 0.0245(4) Uani 1 1 d . . .
C30 C 1.11064(17) 0.62929(16) 0.15248(10) 0.0212(4) Uani 1 1 d . . .
C31 C 0.79502(16) 0.63362(15) 0.17752(10) 0.0199(4) Uani 1 1 d . . .
C32 C 0.67462(17) 0.56179(16) 0.16749(10) 0.0230(4) Uani 1 1 d . . .
C33 C 0.56566(17) 0.57374(17) 0.10809(11) 0.0268(4) Uani 1 1 d . . .
C34 C 0.57332(18) 0.65993(18) 0.05405(11) 0.0278(4) Uani 1 1 d . . .
C35 C 0.69021(18) 0.73337(16) 0.06074(11) 0.0260(4) Uani 1 1 d . . .
C36 C 0.79578(17) 0.71804(16) 0.12056(10) 0.0223(4) Uani 1 1 d . . .
B1 B 0.93489(19) 0.61767(18) 0.24058(11) 0.0197(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6512(17) . ?
P1 C13 1.7828(18) . ?
P1 C1 1.7885(18) . ?
P1 C7 1.7893(19) . ?
F7 C11 1.341(3) . ?
F6 C9 1.340(3) . ?
F5 C8 1.340(2) . ?
F2 C3 1.340(2) . ?
F1 C2 1.340(2) . ?
F3 C5 1.331(2) . ?
F4 C6 1.341(2) . ?
F9 C14 1.3371(19) . ?
F12 C18 1.343(2) . ?
F11 C17 1.342(2) . ?
F10 C15 1.336(2) . ?
F8 C12 1.348(2) . ?
F20 C28 1.3414(19) . ?
F30 C40 1.347(2) . ?
F15 C22 1.347(2) . ?
F14 C21 1.353(2) . ?
F13 C20 1.353(2) . ?
F17 C24 1.362(2) . ?
F16 C23 1.347(2) . ?
F32 C42 1.352(2) . ?
F31 C41 1.355(2) . ?
F29 C39 1.345(2) . ?
F28 C38 1.356(2) . ?
F18 C26 1.359(2) . ?
F21 C29 1.347(2) . ?
F22 C30 1.354(2) . ?
F19 C27 1.351(2) . ?
F25 C34 1.346(2) . ?
F27 C36 1.355(2) . ?
F26 C35 1.350(2) . ?
F24 C33 1.343(2) . ?
F23 C32 1.358(2) . ?
C16 C17 1.378(3) . ?
C16 C15 1.379(3) . ?
C16 H1 0.9500 . ?
C15 C14 1.377(3) . ?
C14 C13 1.397(2) . ?
C13 C18 1.402(2) . ?
C7 C8 1.390(3) . ?
C7 C12 1.392(3) . ?
C12 C11 1.375(3) . ?
C11 C10 1.371(3) . ?
C10 C9 1.368(3) . ?
C10 H2 0.9500 . ?
C8 C9 1.379(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.396(2) . ?
C6 C5 1.374(3) . ?
C5 C4 1.381(3) . ?
C4 C3 1.373(3) . ?
C4 H3 0.9500 . ?
C3 C2 1.379(3) . ?
C17 C18 1.364(3) . ?
N1 N2 1.260(2) . ?
N2 N3 1.114(2) . ?
C28 C29 1.371(3) . ?
C28 C27 1.379(3) . ?
C27 C26 1.376(2) . ?
C26 C25 1.392(2) . ?
C25 C30 1.389(2) . ?
C25 B1 1.653(2) . ?
C37 C38 1.387(3) . ?
C37 C42 1.391(2) . ?
C37 B1 1.657(3) . ?
C38 C39 1.391(3) . ?
C39 C40 1.372(3) . ?
C40 C41 1.376(3) . ?
C22 C23 1.370(3) . ?
C22 C21 1.375(3) . ?
C21 C20 1.380(3) . ?
C20 C19 1.394(2) . ?
C19 C24 1.386(2) . ?
C19 B1 1.661(3) . ?
C24 C23 1.389(2) . ?
C42 C41 1.379(3) . ?
C29 C30 1.383(2) . ?
C31 C36 1.388(2) . ?
C31 C32 1.389(2) . ?
C31 B1 1.664(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.373(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.376(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C13 111.60(8) . . ?
N1 P1 C1 102.29(8) . . ?
C13 P1 C1 112.56(8) . . ?
N1 P1 C7 109.82(9) . . ?
C13 P1 C7 110.54(8) . . ?
C1 P1 C7 109.74(9) . . ?
C17 C16 C15 118.13(17) . . ?
C17 C16 H1 120.9 . . ?
C15 C16 H1 120.9 . . ?
F10 C15 C14 117.91(16) . . ?
F10 C15 C16 120.66(16) . . ?
C14 C15 C16 121.43(17) . . ?
F9 C14 C15 118.10(16) . . ?
F9 C14 C13 121.10(16) . . ?
C15 C14 C13 120.79(16) . . ?
C14 C13 C18 116.91(16) . . ?
C14 C13 P1 124.73(13) . . ?
C18 C13 P1 118.33(14) . . ?
C8 C7 C12 117.31(18) . . ?
C8 C7 P1 124.38(14) . . ?
C12 C7 P1 118.26(15) . . ?
F8 C12 C11 119.82(19) . . ?
F8 C12 C7 118.89(17) . . ?
C11 C12 C7 121.3(2) . . ?
F7 C11 C10 120.8(2) . . ?
F7 C11 C12 118.4(2) . . ?
C10 C11 C12 120.8(2) . . ?
C9 C10 C11 118.66(19) . . ?
C9 C10 H2 120.7 . . ?
C11 C10 H2 120.7 . . ?
F5 C8 C9 118.24(19) . . ?
F5 C8 C7 121.19(16) . . ?
C9 C8 C7 120.57(19) . . ?
F6 C9 C10 120.74(19) . . ?
F6 C9 C8 117.9(2) . . ?
C10 C9 C8 121.4(2) . . ?
C6 C1 C2 117.20(16) . . ?
C6 C1 P1 117.02(13) . . ?
C2 C1 P1 125.74(14) . . ?
F4 C6 C5 119.78(16) . . ?
F4 C6 C1 118.34(16) . . ?
C5 C6 C1 121.83(16) . . ?
F3 C5 C6 119.31(16) . . ?
F3 C5 C4 120.19(16) . . ?
C6 C5 C4 120.50(17) . . ?
C3 C4 C5 118.28(17) . . ?
C3 C4 H3 120.9 . . ?
C5 C4 H3 120.9 . . ?
F2 C3 C4 119.96(17) . . ?
F2 C3 C2 118.22(17) . . ?
C4 C3 C2 121.82(17) . . ?
F1 C2 C3 118.29(16) . . ?
F1 C2 C1 121.37(16) . . ?
C3 C2 C1 120.33(17) . . ?
F11 C17 C18 118.59(17) . . ?
F11 C17 C16 120.14(17) . . ?
C18 C17 C16 121.27(16) . . ?
F12 C18 C17 120.35(16) . . ?
F12 C18 C13 118.15(16) . . ?
C17 C18 C13 121.46(17) . . ?
N2 N1 P1 120.89(13) . . ?
N3 N2 N1 172.4(2) . . ?
F20 C28 C29 120.92(17) . . ?
F20 C28 C27 120.39(17) . . ?
C29 C28 C27 118.67(16) . . ?
F19 C27 C26 120.76(17) . . ?
F19 C27 C28 119.65(16) . . ?
C26 C27 C28 119.58(17) . . ?
F18 C26 C27 116.29(16) . . ?
F18 C26 C25 119.21(15) . . ?
C27 C26 C25 124.50(17) . . ?
C30 C25 C26 113.14(15) . . ?
C30 C25 B1 127.00(15) . . ?
C26 C25 B1 119.36(15) . . ?
C38 C37 C42 113.06(16) . . ?
C38 C37 B1 127.56(15) . . ?
C42 C37 B1 119.06(15) . . ?
F28 C38 C37 121.31(15) . . ?
F28 C38 C39 114.57(16) . . ?
C37 C38 C39 124.11(17) . . ?
F29 C39 C40 119.82(17) . . ?
F29 C39 C38 120.60(18) . . ?
C40 C39 C38 119.58(18) . . ?
F30 C40 C39 120.54(19) . . ?
F30 C40 C41 120.31(18) . . ?
C39 C40 C41 119.14(17) . . ?
F15 C22 C23 120.77(17) . . ?
F15 C22 C21 120.40(17) . . ?
C23 C22 C21 118.83(17) . . ?
F14 C21 C22 119.47(16) . . ?
F14 C21 C20 120.87(17) . . ?
C22 C21 C20 119.66(17) . . ?
F13 C20 C21 116.14(16) . . ?
F13 C20 C19 119.44(15) . . ?
C21 C20 C19 124.40(17) . . ?
C24 C19 C20 113.03(16) . . ?
C24 C19 B1 127.40(15) . . ?
C20 C19 B1 119.53(15) . . ?
F17 C24 C19 121.27(15) . . ?
F17 C24 C23 114.47(15) . . ?
C19 C24 C23 124.25(16) . . ?
F16 C23 C22 119.95(16) . . ?
F16 C23 C24 120.37(17) . . ?
C22 C23 C24 119.68(17) . . ?
F32 C42 C41 116.29(16) . . ?
F32 C42 C37 118.79(16) . . ?
C41 C42 C37 124.91(18) . . ?
F31 C41 C40 120.10(17) . . ?
F31 C41 C42 120.76(19) . . ?
C40 C41 C42 119.13(18) . . ?
F21 C29 C28 120.07(16) . . ?
F21 C29 C30 120.07(17) . . ?
C28 C29 C30 119.86(17) . . ?
F22 C30 C29 114.74(15) . . ?
F22 C30 C25 121.09(15) . . ?
C29 C30 C25 124.17(17) . . ?
C36 C31 C32 112.71(16) . . ?
C36 C31 B1 118.99(15) . . ?
C32 C31 B1 127.82(15) . . ?
F23 C32 C33 114.92(15) . . ?
F23 C32 C31 120.96(16) . . ?
C33 C32 C31 124.12(17) . . ?
F24 C33 C34 119.20(16) . . ?
F24 C33 C32 120.80(17) . . ?
C34 C33 C32 119.98(17) . . ?
F25 C34 C33 120.86(17) . . ?
F25 C34 C35 120.59(17) . . ?
C33 C34 C35 118.54(17) . . ?
F26 C35 C34 119.64(17) . . ?
F26 C35 C36 120.90(16) . . ?
C34 C35 C36 119.44(17) . . ?
F27 C36 C35 115.50(15) . . ?
F27 C36 C31 119.30(15) . . ?
C35 C36 C31 125.20(16) . . ?
C25 B1 C37 112.86(14) . . ?
C25 B1 C19 112.92(14) . . ?
C37 B1 C19 102.83(13) . . ?
C25 B1 C31 100.74(13) . . ?
C37 B1 C31 115.25(14) . . ?
C19 B1 C31 112.72(14) . . ?

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
C17 C16 C15 F10 -179.94(15) . . . . ?
C17 C16 C15 C14 -0.4(3) . . . . ?
F10 C15 C14 F9 0.5(2) . . . . ?
C16 C15 C14 F9 -179.01(15) . . . . ?
F10 C15 C14 C13 179.39(15) . . . . ?
C16 C15 C14 C13 -0.1(3) . . . . ?
F9 C14 C13 C18 179.63(15) . . . . ?
C15 C14 C13 C18 0.8(2) . . . . ?
F9 C14 C13 P1 1.7(2) . . . . ?
C15 C14 C13 P1 -177.11(13) . . . . ?
N1 P1 C13 C14 -132.25(15) . . . . ?
C1 P1 C13 C14 113.39(15) . . . . ?
C7 P1 C13 C14 -9.72(18) . . . . ?
N1 P1 C13 C18 49.89(16) . . . . ?
C1 P1 C13 C18 -64.47(16) . . . . ?
C7 P1 C13 C18 172.42(14) . . . . ?
N1 P1 C7 C8 -128.83(16) . . . . ?
C13 P1 C7 C8 107.60(17) . . . . ?
C1 P1 C7 C8 -17.13(19) . . . . ?
N1 P1 C7 C12 48.70(17) . . . . ?
C13 P1 C7 C12 -74.87(17) . . . . ?
C1 P1 C7 C12 160.40(15) . . . . ?
C8 C7 C12 F8 -177.35(17) . . . . ?
P1 C7 C12 F8 4.9(2) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
P1 C7 C12 C11 -175.90(15) . . . . ?
F8 C12 C11 F7 -2.3(3) . . . . ?
C7 C12 C11 F7 178.56(17) . . . . ?
F8 C12 C11 C10 177.80(19) . . . . ?
C7 C12 C11 C10 -1.3(3) . . . . ?
F7 C11 C10 C9 -178.96(19) . . . . ?
C12 C11 C10 C9 0.9(3) . . . . ?
C12 C7 C8 F5 178.33(17) . . . . ?
P1 C7 C8 F5 -4.1(3) . . . . ?
C12 C7 C8 C9 -1.9(3) . . . . ?
P1 C7 C8 C9 175.62(15) . . . . ?
C11 C10 C9 F6 179.23(19) . . . . ?
C11 C10 C9 C8 -1.1(3) . . . . ?
F5 C8 C9 F6 1.1(3) . . . . ?
C7 C8 C9 F6 -178.68(17) . . . . ?
F5 C8 C9 C10 -178.63(18) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
N1 P1 C1 C6 58.73(16) . . . . ?
C13 P1 C1 C6 178.63(13) . . . . ?
C7 P1 C1 C6 -57.81(16) . . . . ?
N1 P1 C1 C2 -119.28(17) . . . . ?
C13 P1 C1 C2 0.62(19) . . . . ?
C7 P1 C1 C2 124.17(16) . . . . ?
C2 C1 C6 F4 -175.42(15) . . . . ?
P1 C1 C6 F4 6.4(2) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
P1 C1 C6 C5 -176.03(14) . . . . ?
F4 C6 C5 F3 -3.4(3) . . . . ?
C1 C6 C5 F3 179.08(17) . . . . ?
F4 C6 C5 C4 175.91(17) . . . . ?
C1 C6 C5 C4 -1.6(3) . . . . ?
F3 C5 C4 C3 179.58(17) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C5 C4 C3 F2 -179.76(17) . . . . ?
C5 C4 C3 C2 0.4(3) . . . . ?
F2 C3 C2 F1 1.2(3) . . . . ?
C4 C3 C2 F1 -178.97(17) . . . . ?
F2 C3 C2 C1 -179.66(16) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C6 C1 C2 F1 177.69(16) . . . . ?
P1 C1 C2 F1 -4.3(3) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
P1 C1 C2 C3 176.60(14) . . . . ?
C15 C16 C17 F11 -179.74(15) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
F11 C17 C18 F12 -1.9(3) . . . . ?
C16 C17 C18 F12 178.00(16) . . . . ?
F11 C17 C18 C13 -179.58(15) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C14 C13 C18 F12 -178.59(15) . . . . ?
P1 C13 C18 F12 -0.6(2) . . . . ?
C14 C13 C18 C17 -0.9(3) . . . . ?
P1 C13 C18 C17 177.13(14) . . . . ?
C13 P1 N1 N2 32.14(19) . . . . ?
C1 P1 N1 N2 152.71(16) . . . . ?
C7 P1 N1 N2 -90.80(17) . . . . ?
P1 N1 N2 N3 -174.6(15) . . . . ?
F20 C28 C27 F19 0.7(3) . . . . ?
C29 C28 C27 F19 179.39(16) . . . . ?
F20 C28 C27 C26 -178.58(16) . . . . ?
C29 C28 C27 C26 0.1(3) . . . . ?
F19 C27 C26 F18 -2.1(3) . . . . ?
C28 C27 C26 F18 177.14(16) . . . . ?
F19 C27 C26 C25 178.23(16) . . . . ?
C28 C27 C26 C25 -2.5(3) . . . . ?
F18 C26 C25 C30 -177.12(15) . . . . ?
C27 C26 C25 C30 2.5(3) . . . . ?
F18 C26 C25 B1 -4.7(2) . . . . ?
C27 C26 C25 B1 174.95(17) . . . . ?
C42 C37 C38 F28 -177.43(15) . . . . ?
B1 C37 C38 F28 -4.1(3) . . . . ?
C42 C37 C38 C39 1.8(3) . . . . ?
B1 C37 C38 C39 175.16(17) . . . . ?
F28 C38 C39 F29 0.2(2) . . . . ?
C37 C38 C39 F29 -179.14(16) . . . . ?
F28 C38 C39 C40 179.62(16) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
F29 C39 C40 F30 -1.1(3) . . . . ?
C38 C39 C40 F30 179.48(16) . . . . ?
F29 C39 C40 C41 177.86(17) . . . . ?
C38 C39 C40 C41 -1.6(3) . . . . ?
F15 C22 C21 F14 1.9(3) . . . . ?
C23 C22 C21 F14 -178.48(16) . . . . ?
F15 C22 C21 C20 -177.95(16) . . . . ?
C23 C22 C21 C20 1.7(3) . . . . ?
F14 C21 C20 F13 -0.8(2) . . . . ?
C22 C21 C20 F13 179.05(16) . . . . ?
F14 C21 C20 C19 -179.10(16) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
F13 C20 C19 C24 178.19(15) . . . . ?
C21 C20 C19 C24 -3.6(3) . . . . ?
F13 C20 C19 B1 0.3(2) . . . . ?
C21 C20 C19 B1 178.51(16) . . . . ?
C20 C19 C24 F17 -176.29(15) . . . . ?
B1 C19 C24 F17 1.4(3) . . . . ?
C20 C19 C24 C23 4.3(3) . . . . ?
B1 C19 C24 C23 -177.96(17) . . . . ?
F15 C22 C23 F16 -1.4(3) . . . . ?
C21 C22 C23 F16 178.95(16) . . . . ?
F15 C22 C23 C24 178.65(16) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
F17 C24 C23 F16 -1.6(2) . . . . ?
C19 C24 C23 F16 177.84(16) . . . . ?
F17 C24 C23 C22 178.31(16) . . . . ?
C19 C24 C23 C22 -2.3(3) . . . . ?
C38 C37 C42 F32 176.55(15) . . . . ?
B1 C37 C42 F32 2.6(2) . . . . ?
C38 C37 C42 C41 -2.9(3) . . . . ?
B1 C37 C42 C41 -176.88(17) . . . . ?
F30 C40 C41 F31 0.6(3) . . . . ?
C39 C40 C41 F31 -178.33(17) . . . . ?
F30 C40 C41 C42 179.53(17) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
F32 C42 C41 F31 1.3(3) . . . . ?
C37 C42 C41 F31 -179.25(16) . . . . ?
F32 C42 C41 C40 -177.67(16) . . . . ?
C37 C42 C41 C40 1.8(3) . . . . ?
F20 C28 C29 F21 -0.1(3) . . . . ?
C27 C28 C29 F21 -178.75(16) . . . . ?
F20 C28 C29 C30 -179.37(16) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
F21 C29 C30 F22 -0.8(2) . . . . ?
C28 C29 C30 F22 178.45(15) . . . . ?
F21 C29 C30 C25 178.81(16) . . . . ?
C28 C29 C30 C25 -1.9(3) . . . . ?
C26 C25 C30 F22 179.34(15) . . . . ?
B1 C25 C30 F22 7.6(3) . . . . ?
C26 C25 C30 C29 -0.3(2) . . . . ?
B1 C25 C30 C29 -172.05(17) . . . . ?
C36 C31 C32 F23 178.36(15) . . . . ?
B1 C31 C32 F23 6.5(3) . . . . ?
C36 C31 C32 C33 -1.1(3) . . . . ?
B1 C31 C32 C33 -172.95(17) . . . . ?
F23 C32 C33 F24 0.0(2) . . . . ?
C31 C32 C33 F24 179.51(17) . . . . ?
F23 C32 C33 C34 -178.76(16) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
F24 C33 C34 F25 -0.5(3) . . . . ?
C32 C33 C34 F25 178.27(17) . . . . ?
F24 C33 C34 C35 -179.17(17) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
F25 C34 C35 F26 0.1(3) . . . . ?
C33 C34 C35 F26 178.75(17) . . . . ?
F25 C34 C35 C36 -178.14(16) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
F26 C35 C36 F27 -0.3(2) . . . . ?
C34 C35 C36 F27 177.92(16) . . . . ?
F26 C35 C36 C31 -179.26(16) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C32 C31 C36 F27 -177.64(15) . . . . ?
B1 C31 C36 F27 -5.0(2) . . . . ?
C32 C31 C36 C35 1.3(3) . . . . ?
B1 C31 C36 C35 173.90(16) . . . . ?
C30 C25 B1 C37 -135.84(17) . . . . ?
C26 C25 B1 C37 52.9(2) . . . . ?
C30 C25 B1 C19 -19.7(2) . . . . ?
C26 C25 B1 C19 168.98(15) . . . . ?
C30 C25 B1 C31 100.72(19) . . . . ?
C26 C25 B1 C31 -70.56(18) . . . . ?
C38 C37 B1 C25 19.2(2) . . . . ?
C42 C37 B1 C25 -167.82(15) . . . . ?
C38 C37 B1 C19 -102.76(19) . . . . ?
C42 C37 B1 C19 70.21(19) . . . . ?
C38 C37 B1 C31 134.19(18) . . . . ?
C42 C37 B1 C31 -52.8(2) . . . . ?
C24 C19 B1 C25 128.38(18) . . . . ?
C20 C19 B1 C25 -54.0(2) . . . . ?
C24 C19 B1 C37 -109.69(19) . . . . ?
C20 C19 B1 C37 67.90(18) . . . . ?
C24 C19 B1 C31 15.0(2) . . . . ?
C20 C19 B1 C31 -167.38(15) . . . . ?
C36 C31 B1 C25 -65.73(18) . . . . ?
C32 C31 B1 C25 105.64(19) . . . . ?
C36 C31 B1 C37 172.49(15) . . . . ?
C32 C31 B1 C37 -16.1(2) . . . . ?
C36 C31 B1 C19 54.9(2) . . . . ?
C32 C31 B1 C19 -133.75(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_dw030a_0m
_database_code_depnum_ccdc_archive 'CCDC 1403532'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C36 H30 N3 P2'
_chemical_formula_sum            'C60 H30 B F20 N3 P2'
_chemical_formula_weight         1245.62

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.8405(7)
_cell_length_b                   18.5144(12)
_cell_length_c                   22.5010(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.649(3)
_cell_angle_gamma                90.00
_cell_volume                     5348.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    6899
_cell_measurement_theta_min      4.756
_cell_measurement_theta_max      53.492

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40340
_diffrn_reflns_av_R_equivalents  0.1605
_diffrn_reflns_av_sigmaI/netI    0.1992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9424
_reflns_number_gt                4367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_cell_refinement       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_data_reduction        
'Bruker SAINT. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'
_computing_structure_solution    
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_structure_refinement  
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_molecular_graphics    
'Ortep for Windows (L. J. Farrugia, J. Appl. Cryst. 1997, 30, 565)'
_computing_publication_material  
'WinGX v1.70.01 (L. J. Farrugia, J. Appl. Cryst. 1999, 32, 837)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9424
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9564(3) 0.5329(2) 0.14714(18) 0.0216(10) Uani 1 1 d . . .
C2 C 0.9958(3) 0.5355(2) 0.09019(17) 0.0301(12) Uani 1 1 d . . .
H2 H 0.9530 0.5506 0.0578 0.036 Uiso 1 1 calc R . .
C3 C 1.0983(3) 0.5158(3) 0.08110(19) 0.0382(13) Uani 1 1 d . . .
H3 H 1.1257 0.5168 0.0421 0.046 Uiso 1 1 calc R . .
C4 C 1.1612(3) 0.4947(2) 0.1279(2) 0.0361(12) Uani 1 1 d . . .
H4 H 1.2316 0.4816 0.1210 0.043 Uiso 1 1 calc R . .
C5 C 1.1224(3) 0.4926(3) 0.1848(2) 0.0393(13) Uani 1 1 d . . .
H5 H 1.1659 0.4784 0.2171 0.047 Uiso 1 1 calc R . .
C6 C 1.0191(3) 0.5114(2) 0.19450(18) 0.0323(12) Uani 1 1 d . . .
H6 H 0.9916 0.5096 0.2335 0.039 Uiso 1 1 calc R . .
C7 C 0.8274(3) 0.6432(2) 0.20154(17) 0.0261(11) Uani 1 1 d . . .
C8 C 0.9133(3) 0.6886(3) 0.20109(18) 0.0357(13) Uani 1 1 d . . .
H8 H 0.9741 0.6744 0.1805 0.043 Uiso 1 1 calc R . .
C9 C 0.9114(4) 0.7538(3) 0.2300(2) 0.0416(13) Uani 1 1 d . . .
H9 H 0.9710 0.7842 0.2291 0.050 Uiso 1 1 calc R . .
C10 C 0.8244(4) 0.7758(3) 0.26045(19) 0.0379(13) Uani 1 1 d . . .
H10 H 0.8232 0.8214 0.2799 0.046 Uiso 1 1 calc R . .
C11 C 0.7386(4) 0.7305(3) 0.26218(19) 0.0404(13) Uani 1 1 d . . .
H11 H 0.6789 0.7446 0.2839 0.049 Uiso 1 1 calc R . .
C12 C 0.7389(3) 0.6653(3) 0.23284(19) 0.0363(12) Uani 1 1 d . . .
H12 H 0.6792 0.6351 0.2338 0.044 Uiso 1 1 calc R . .
C13 C 0.7491(3) 0.5639(3) 0.09668(17) 0.0266(11) Uani 1 1 d . . .
C14 C 0.7165(3) 0.4994(3) 0.07063(19) 0.0377(13) Uani 1 1 d . . .
H14 H 0.7369 0.4545 0.0874 0.045 Uiso 1 1 calc R . .
C15 C 0.6544(3) 0.5012(3) 0.0204(2) 0.0464(14) Uani 1 1 d . . .
H15 H 0.6328 0.4573 0.0022 0.056 Uiso 1 1 calc R . .
C16 C 0.6235(3) 0.5661(4) -0.0036(2) 0.0554(17) Uani 1 1 d . . .
H16 H 0.5806 0.5667 -0.0383 0.067 Uiso 1 1 calc R . .
C17 C 0.6540(4) 0.6302(3) 0.0220(2) 0.0543(16) Uani 1 1 d . . .
H17 H 0.6324 0.6749 0.0053 0.065 Uiso 1 1 calc R . .
C18 C 0.7169(3) 0.6290(3) 0.07274(19) 0.0404(13) Uani 1 1 d . . .
H18 H 0.7377 0.6730 0.0910 0.048 Uiso 1 1 calc R . .
C19 C 0.6076(3) 0.4111(2) 0.37818(18) 0.0300(12) Uani 1 1 d . . .
C20 C 0.5185(3) 0.4263(3) 0.34441(18) 0.0379(13) Uani 1 1 d . . .
H20 H 0.5220 0.4594 0.3122 0.045 Uiso 1 1 calc R . .
C21 C 0.4255(3) 0.3934(3) 0.3576(2) 0.0406(14) Uani 1 1 d . . .
H21 H 0.3653 0.4035 0.3341 0.049 Uiso 1 1 calc R . .
C22 C 0.4192(4) 0.3462(3) 0.4044(2) 0.0458(14) Uani 1 1 d . . .
H22 H 0.3548 0.3235 0.4131 0.055 Uiso 1 1 calc R . .
C23 C 0.5058(4) 0.3317(3) 0.4388(2) 0.0517(15) Uani 1 1 d . . .
H23 H 0.5011 0.2993 0.4715 0.062 Uiso 1 1 calc R . .
C24 C 0.6000(4) 0.3643(3) 0.4258(2) 0.0428(14) Uani 1 1 d . . .
H24 H 0.6597 0.3544 0.4498 0.051 Uiso 1 1 calc R . .
C25 C 0.7358(3) 0.5443(2) 0.38481(17) 0.0283(11) Uani 1 1 d . . .
C26 C 0.8303(3) 0.5809(3) 0.38152(19) 0.0424(13) Uani 1 1 d . . .
H26 H 0.8905 0.5568 0.3673 0.051 Uiso 1 1 calc R . .
C27 C 0.8361(4) 0.6523(3) 0.3990(2) 0.0467(14) Uani 1 1 d . . .
H27 H 0.9008 0.6770 0.3973 0.056 Uiso 1 1 calc R . .
C28 C 0.7490(4) 0.6880(3) 0.41893(19) 0.0448(14) Uani 1 1 d . . .
H28 H 0.7535 0.7370 0.4311 0.054 Uiso 1 1 calc R . .
C29 C 0.6556(4) 0.6518(3) 0.4210(2) 0.0451(14) Uani 1 1 d . . .
H29 H 0.5952 0.6764 0.4343 0.054 Uiso 1 1 calc R . .
C30 C 0.6484(3) 0.5803(3) 0.40390(18) 0.0389(13) Uani 1 1 d . . .
H30 H 0.5833 0.5560 0.4053 0.047 Uiso 1 1 calc R . .
C31 C 0.8339(3) 0.4034(3) 0.3897(2) 0.0362(12) Uani 1 1 d . . .
C32 C 0.8788(4) 0.3485(3) 0.3576(3) 0.0625(17) Uani 1 1 d . . .
H32 H 0.8543 0.3384 0.3185 0.075 Uiso 1 1 calc R . .
C33 C 0.9587(5) 0.3080(3) 0.3816(3) 0.086(2) Uani 1 1 d . . .
H33 H 0.9898 0.2709 0.3586 0.104 Uiso 1 1 calc R . .
C34 C 0.9940(4) 0.3208(4) 0.4387(3) 0.076(2) Uani 1 1 d . . .
H34 H 1.0481 0.2921 0.4555 0.091 Uiso 1 1 calc R . .
C35 C 0.9498(4) 0.3759(4) 0.4710(2) 0.0662(19) Uani 1 1 d . . .
H35 H 0.9744 0.3859 0.5101 0.079 Uiso 1 1 calc R . .
C36 C 0.8705(4) 0.4164(3) 0.4469(2) 0.0532(16) Uani 1 1 d . . .
H36 H 0.8402 0.4539 0.4698 0.064 Uiso 1 1 calc R . .
C37 C 1.3114(3) 0.6861(2) 0.25884(18) 0.0263(11) Uani 1 1 d . . .
C38 C 1.2532(3) 0.6949(2) 0.2073(2) 0.0315(12) Uani 1 1 d . . .
C39 C 1.2811(4) 0.6685(3) 0.1522(2) 0.0408(13) Uani 1 1 d . . .
C40 C 1.3710(4) 0.6307(3) 0.1466(2) 0.0420(14) Uani 1 1 d . . .
C41 C 1.4316(3) 0.6182(3) 0.1956(2) 0.0380(13) Uani 1 1 d . . .
C42 C 1.4015(3) 0.6454(2) 0.24943(19) 0.0272(11) Uani 1 1 d . . .
C43 C 1.3759(3) 0.7588(2) 0.35970(18) 0.0251(11) Uani 1 1 d . . .
C44 C 1.4621(3) 0.7911(2) 0.33427(19) 0.0271(11) Uani 1 1 d . . .
C45 C 1.5341(3) 0.8307(2) 0.3647(2) 0.0341(12) Uani 1 1 d . . .
C46 C 1.5246(4) 0.8427(2) 0.4245(2) 0.0372(13) Uani 1 1 d . . .
C47 C 1.4378(4) 0.8149(3) 0.4521(2) 0.0343(12) Uani 1 1 d . . .
C48 C 1.3683(3) 0.7751(2) 0.42034(19) 0.0269(11) Uani 1 1 d . . .
C49 C 1.1844(3) 0.7697(2) 0.33022(17) 0.0229(11) Uani 1 1 d . . .
C50 C 1.1878(3) 0.8339(3) 0.29894(18) 0.0261(11) Uani 1 1 d . . .
C51 C 1.1184(3) 0.8900(3) 0.30402(18) 0.0264(11) Uani 1 1 d . . .
C52 C 1.0353(3) 0.8830(3) 0.34211(19) 0.0303(12) Uani 1 1 d . . .
C53 C 1.0279(3) 0.8213(3) 0.37466(19) 0.0303(12) Uani 1 1 d . . .
C54 C 1.1003(3) 0.7668(3) 0.36872(18) 0.0272(11) Uani 1 1 d . . .
C55 C 1.2579(3) 0.6337(2) 0.35987(17) 0.0249(11) Uani 1 1 d . . .
C56 C 1.3195(3) 0.5984(3) 0.40152(18) 0.0289(12) Uani 1 1 d . . .
C57 C 1.2976(4) 0.5320(3) 0.42509(18) 0.0324(12) Uani 1 1 d . . .
C58 C 1.2119(4) 0.4953(3) 0.4065(2) 0.0351(12) Uani 1 1 d . . .
C59 C 1.1477(3) 0.5254(3) 0.3641(2) 0.0328(12) Uani 1 1 d . . .
C60 C 1.1730(3) 0.5930(3) 0.34248(18) 0.0294(12) Uani 1 1 d . . .
B1 B 1.2820(4) 0.7112(3) 0.3269(2) 0.0277(13) Uani 1 1 d . . .
N1 N 0.7683(2) 0.49252(19) 0.20023(14) 0.0292(9) Uani 1 1 d . . .
N2 N 0.7721(2) 0.4991(2) 0.25765(15) 0.0274(9) Uani 1 1 d . . .
N3 N 0.7277(3) 0.4454(2) 0.28554(14) 0.0345(10) Uani 1 1 d . . .
F1 F 1.16047(19) 0.73086(14) 0.20842(9) 0.0397(7) Uani 1 1 d . . .
F2 F 1.2193(2) 0.68087(16) 0.10436(11) 0.0631(9) Uani 1 1 d . . .
F3 F 1.3996(2) 0.60462(17) 0.09322(12) 0.0735(10) Uani 1 1 d . . .
F4 F 1.52099(19) 0.58043(15) 0.19106(12) 0.0590(8) Uani 1 1 d . . .
F5 F 1.46566(17) 0.63111(14) 0.29652(10) 0.0402(7) Uani 1 1 d . . .
F6 F 1.47881(17) 0.78362(13) 0.27496(10) 0.0383(7) Uani 1 1 d . . .
F7 F 1.61777(18) 0.85887(14) 0.33645(11) 0.0472(7) Uani 1 1 d . . .
F8 F 1.59546(19) 0.88126(15) 0.45528(11) 0.0526(8) Uani 1 1 d . . .
F9 F 1.42556(19) 0.82730(15) 0.51113(11) 0.0515(8) Uani 1 1 d . . .
F10 F 1.28623(17) 0.74772(14) 0.45143(9) 0.0367(7) Uani 1 1 d . . .
F11 F 1.26817(17) 0.84539(13) 0.26068(9) 0.0339(6) Uani 1 1 d . . .
F12 F 1.13007(17) 0.95218(14) 0.27318(10) 0.0392(7) Uani 1 1 d . . .
F13 F 0.96657(18) 0.93666(14) 0.34837(11) 0.0475(7) Uani 1 1 d . . .
F14 F 0.94867(17) 0.81387(14) 0.41411(11) 0.0443(7) Uani 1 1 d . . .
F15 F 1.08617(16) 0.70896(14) 0.40449(10) 0.0366(7) Uani 1 1 d . . .
F16 F 1.40913(17) 0.62915(13) 0.42249(10) 0.0361(7) Uani 1 1 d . . .
F17 F 1.36159(19) 0.50292(14) 0.46708(10) 0.0484(7) Uani 1 1 d . . .
F18 F 1.18954(19) 0.42906(15) 0.42900(11) 0.0535(8) Uani 1 1 d . . .
F19 F 1.06288(18) 0.48945(14) 0.34470(11) 0.0457(7) Uani 1 1 d . . .
F20 F 1.10557(17) 0.61999(13) 0.30119(10) 0.0373(7) Uani 1 1 d . . .
P1 P 0.82480(8) 0.55872(7) 0.16369(5) 0.0263(3) Uani 1 1 d . . .
P2 P 0.72762(9) 0.45300(7) 0.35828(5) 0.0325(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(5) . ?
C1 C6 1.387(5) . ?
C1 P1 1.799(4) . ?
C2 C3 1.384(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.391(5) . ?
C7 C8 1.386(5) . ?
C7 C12 1.404(5) . ?
C7 P1 1.782(4) . ?
C8 C9 1.372(6) . ?
C9 C10 1.379(5) . ?
C10 C11 1.385(6) . ?
C11 C12 1.377(6) . ?
C13 C18 1.381(6) . ?
C13 C14 1.393(6) . ?
C13 P1 1.787(4) . ?
C14 C15 1.376(6) . ?
C15 C16 1.374(7) . ?
C16 C17 1.376(7) . ?
C17 C18 1.390(6) . ?
C19 C24 1.383(6) . ?
C19 C20 1.395(5) . ?
C19 P2 1.786(4) . ?
C20 C21 1.376(5) . ?
C21 C22 1.373(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.386(6) . ?
C25 C30 1.378(5) . ?
C25 C26 1.392(6) . ?
C25 P2 1.796(5) . ?
C26 C27 1.381(6) . ?
C27 C28 1.379(6) . ?
C28 C29 1.374(6) . ?
C29 C30 1.381(6) . ?
C31 C32 1.377(6) . ?
C31 C36 1.387(6) . ?
C31 P2 1.785(5) . ?
C32 C33 1.376(7) . ?
C33 C34 1.377(7) . ?
C34 C35 1.379(8) . ?
C35 C36 1.370(6) . ?
C37 C38 1.383(5) . ?
C37 C42 1.398(5) . ?
C37 B1 1.649(6) . ?
C38 F1 1.365(4) . ?
C38 C39 1.383(6) . ?
C39 F2 1.350(5) . ?
C39 C40 1.357(6) . ?
C40 F3 1.350(5) . ?
C40 C41 1.362(6) . ?
C41 F4 1.349(5) . ?
C41 C42 1.371(5) . ?
C42 F5 1.361(4) . ?
C43 C44 1.386(5) . ?
C43 C48 1.402(5) . ?
C43 B1 1.659(6) . ?
C44 C45 1.359(6) . ?
C44 F6 1.361(4) . ?
C45 F7 1.358(4) . ?
C45 C46 1.371(6) . ?
C46 F8 1.343(5) . ?
C46 C47 1.382(6) . ?
C47 C48 1.355(6) . ?
C47 F9 1.358(5) . ?
C48 F10 1.368(4) . ?
C49 C50 1.382(6) . ?
C49 C54 1.393(5) . ?
C49 B1 1.659(6) . ?
C50 F11 1.368(4) . ?
C50 C51 1.374(6) . ?
C51 F12 1.354(5) . ?
C51 C52 1.382(5) . ?
C52 F13 1.338(5) . ?
C52 C53 1.361(6) . ?
C53 F14 1.364(4) . ?
C53 C54 1.379(6) . ?
C54 F15 1.353(4) . ?
C55 C60 1.379(6) . ?
C55 C56 1.383(5) . ?
C55 B1 1.646(7) . ?
C56 F16 1.363(4) . ?
C56 C57 1.370(6) . ?
C57 F17 1.356(5) . ?
C57 C58 1.355(6) . ?
C58 F18 1.360(5) . ?
C58 C59 1.372(6) . ?
C59 F19 1.345(5) . ?
C59 C60 1.383(6) . ?
C60 F20 1.358(4) . ?
N1 N2 1.298(4) . ?
N1 P1 1.648(3) . ?
N2 N3 1.309(4) . ?
N3 P2 1.643(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.4(4) . . ?
C2 C1 P1 122.4(3) . . ?
C6 C1 P1 117.1(3) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 120.8(4) . . ?
C3 C4 C5 120.2(4) . . ?
C4 C5 C6 119.6(4) . . ?
C1 C6 C5 119.8(4) . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 122.6(3) . . ?
C12 C7 P1 118.9(3) . . ?
C9 C8 C7 120.8(4) . . ?
C8 C9 C10 121.0(4) . . ?
C9 C10 C11 118.9(5) . . ?
C12 C11 C10 120.8(4) . . ?
C11 C12 C7 120.1(4) . . ?
C18 C13 C14 119.7(4) . . ?
C18 C13 P1 122.3(4) . . ?
C14 C13 P1 117.8(4) . . ?
C15 C14 C13 119.6(5) . . ?
C16 C15 C14 120.4(5) . . ?
C15 C16 C17 120.7(5) . . ?
C16 C17 C18 119.3(5) . . ?
C13 C18 C17 120.2(5) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 P2 122.4(3) . . ?
C20 C19 P2 118.7(4) . . ?
C21 C20 C19 120.2(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C24 119.9(5) . . ?
C19 C24 C23 120.4(4) . . ?
C30 C25 C26 119.7(4) . . ?
C30 C25 P2 121.0(4) . . ?
C26 C25 P2 119.2(3) . . ?
C27 C26 C25 119.6(4) . . ?
C28 C27 C26 120.7(5) . . ?
C29 C28 C27 119.3(5) . . ?
C28 C29 C30 120.9(5) . . ?
C25 C30 C29 119.9(4) . . ?
C32 C31 C36 118.4(5) . . ?
C32 C31 P2 119.7(4) . . ?
C36 C31 P2 121.9(4) . . ?
C33 C32 C31 120.8(6) . . ?
C32 C33 C34 120.5(6) . . ?
C33 C34 C35 119.1(6) . . ?
C36 C35 C34 120.3(6) . . ?
C35 C36 C31 120.9(5) . . ?
C38 C37 C42 112.1(4) . . ?
C38 C37 B1 128.2(4) . . ?
C42 C37 B1 119.4(4) . . ?
F1 C38 C39 115.1(4) . . ?
F1 C38 C37 120.3(4) . . ?
C39 C38 C37 124.6(4) . . ?
F2 C39 C40 120.5(4) . . ?
F2 C39 C38 119.9(5) . . ?
C40 C39 C38 119.6(4) . . ?
F3 C40 C39 120.4(5) . . ?
F3 C40 C41 120.1(5) . . ?
C39 C40 C41 119.5(4) . . ?
F4 C41 C40 120.4(5) . . ?
F4 C41 C42 120.4(4) . . ?
C40 C41 C42 119.2(4) . . ?
F5 C42 C41 116.2(4) . . ?
F5 C42 C37 118.8(4) . . ?
C41 C42 C37 125.0(4) . . ?
C44 C43 C48 112.0(4) . . ?
C44 C43 B1 128.6(4) . . ?
C48 C43 B1 119.2(4) . . ?
C45 C44 F6 115.7(4) . . ?
C45 C44 C43 124.5(4) . . ?
F6 C44 C43 119.8(4) . . ?
F7 C45 C44 120.6(4) . . ?
F7 C45 C46 118.4(4) . . ?
C44 C45 C46 120.9(4) . . ?
F8 C46 C45 121.7(4) . . ?
F8 C46 C47 120.7(5) . . ?
C45 C46 C47 117.6(4) . . ?
C48 C47 F9 121.7(4) . . ?
C48 C47 C46 119.7(4) . . ?
F9 C47 C46 118.7(4) . . ?
C47 C48 F10 116.0(4) . . ?
C47 C48 C43 125.3(4) . . ?
F10 C48 C43 118.7(4) . . ?
C50 C49 C54 112.3(4) . . ?
C50 C49 B1 120.6(4) . . ?
C54 C49 B1 126.4(4) . . ?
F11 C50 C51 115.4(4) . . ?
F11 C50 C49 118.9(4) . . ?
C51 C50 C49 125.7(4) . . ?
F12 C51 C50 121.6(4) . . ?
F12 C51 C52 119.2(4) . . ?
C50 C51 C52 119.1(4) . . ?
F13 C52 C53 121.1(4) . . ?
F13 C52 C51 120.7(4) . . ?
C53 C52 C51 118.1(4) . . ?
C52 C53 F14 119.4(4) . . ?
C52 C53 C54 120.7(4) . . ?
F14 C53 C54 119.9(4) . . ?
F15 C54 C53 115.2(4) . . ?
F15 C54 C49 120.7(4) . . ?
C53 C54 C49 124.0(4) . . ?
C60 C55 C56 112.2(4) . . ?
C60 C55 B1 120.0(4) . . ?
C56 C55 B1 127.5(4) . . ?
F16 C56 C57 114.6(4) . . ?
F16 C56 C55 120.7(4) . . ?
C57 C56 C55 124.7(4) . . ?
F17 C57 C58 120.0(5) . . ?
F17 C57 C56 120.1(5) . . ?
C58 C57 C56 119.9(4) . . ?
C57 C58 F18 120.7(4) . . ?
C57 C58 C59 119.4(5) . . ?
F18 C58 C59 119.8(5) . . ?
F19 C59 C58 120.2(4) . . ?
F19 C59 C60 121.7(4) . . ?
C58 C59 C60 118.0(5) . . ?
F20 C60 C55 119.3(4) . . ?
F20 C60 C59 115.0(4) . . ?
C55 C60 C59 125.7(4) . . ?
C55 B1 C37 102.6(4) . . ?
C55 B1 C49 113.7(3) . . ?
C37 B1 C49 114.0(4) . . ?
C55 B1 C43 113.7(4) . . ?
C37 B1 C43 113.0(3) . . ?
C49 B1 C43 100.3(4) . . ?
N2 N1 P1 114.5(3) . . ?
N1 N2 N3 113.2(4) . . ?
N2 N3 P2 114.7(3) . . ?
N1 P1 C7 114.88(19) . . ?
N1 P1 C13 102.9(2) . . ?
C7 P1 C13 111.3(2) . . ?
N1 P1 C1 108.97(18) . . ?
C7 P1 C1 108.65(19) . . ?
C13 P1 C1 110.03(19) . . ?
N3 P2 C31 110.0(2) . . ?
N3 P2 C19 102.90(19) . . ?
C31 P2 C19 109.6(2) . . ?
N3 P2 C25 114.3(2) . . ?
C31 P2 C25 108.2(2) . . ?
C19 P2 C25 111.9(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_dw032_0m
_database_code_depnum_ccdc_archive 'CCDC 1403533'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C24 H54 N3 P2'
_chemical_formula_sum            'C48 H54 B F20 N3 P2'
_chemical_formula_weight         1125.69

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7734(6)
_cell_length_b                   14.9217(8)
_cell_length_c                   15.1042(8)
_cell_angle_alpha                107.504(3)
_cell_angle_beta                 95.932(3)
_cell_angle_gamma                111.054(2)
_cell_volume                     2489.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      5.000
_cell_measurement_theta_max      54.934

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41878
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.47
_reflns_number_total             11238
_reflns_number_gt                8889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_cell_refinement       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_data_reduction        
'Bruker SAINT. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'
_computing_structure_solution    
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_structure_refinement  
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_molecular_graphics    
'Ortep for Windows (L. J. Farrugia, J. Appl. Cryst. 1997, 30, 565)'
_computing_publication_material  
'WinGX v1.70.01 (L. J. Farrugia, J. Appl. Cryst. 1999, 32, 837)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)²+1.1054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11238
_refine_ls_number_parameters     696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21035(3) 0.45028(3) 0.60081(3) 0.01875(9) Uani 1 1 d . . .
P2 P 0.02195(3) 0.15267(3) 0.27623(3) 0.01635(8) Uani 1 1 d . . .
F1 F 0.35511(9) -0.11687(8) -0.50397(7) 0.0382(3) Uani 1 1 d . . .
F2 F 1.13203(8) 0.33565(9) -0.07220(8) 0.0425(3) Uani 1 1 d . . .
F3 F 0.99776(8) 0.20224(8) -0.24868(7) 0.0331(2) Uani 1 1 d . . .
F4 F 0.77566(8) 0.15693(7) -0.29344(6) 0.0269(2) Uani 1 1 d . . .
F5 F 0.80669(8) 0.37092(8) 0.02179(7) 0.0326(2) Uani 1 1 d . . .
F6 F 1.03321(8) 0.42261(8) 0.06215(7) 0.0393(3) Uani 1 1 d . . .
F7 F 0.69917(9) 0.32827(8) -0.29890(7) 0.0330(2) Uani 1 1 d . . .
F8 F 0.70531(11) 0.50861(9) -0.30243(9) 0.0487(3) Uani 1 1 d . . .
F9 F 0.65810(9) 0.63612(8) -0.15580(10) 0.0480(3) Uani 1 1 d . . .
F10 F 0.61782(8) 0.58418(7) -0.00024(8) 0.0409(3) Uani 1 1 d . . .
F11 F 0.60793(8) 0.40628(7) 0.00459(7) 0.0300(2) Uani 1 1 d . . .
F12 F 0.41421(7) 0.23232(7) -0.13515(7) 0.0266(2) Uani 1 1 d . . .
F13 F 0.29640(8) 0.17605(8) -0.01044(7) 0.0354(2) Uani 1 1 d . . .
F14 F 0.38380(10) 0.10838(9) 0.11585(8) 0.0458(3) Uani 1 1 d . . .
F15 F 0.59204(10) 0.09656(8) 0.11318(7) 0.0404(3) Uani 1 1 d . . .
F16 F 0.70973(8) 0.15068(8) -0.01065(7) 0.0316(2) Uani 1 1 d . . .
F17 F 0.46254(8) 0.23006(7) -0.31999(7) 0.0295(2) Uani 1 1 d . . .
F18 F 0.33935(8) 0.06731(8) -0.47536(7) 0.0362(2) Uani 1 1 d . . .
F19 F 0.50443(9) -0.13023(7) -0.37015(8) 0.0357(2) Uani 1 1 d . . .
F20 F 0.63019(8) 0.03323(7) -0.21272(7) 0.0266(2) Uani 1 1 d . . .
N1 N 0.06410(11) 0.27522(9) 0.34878(9) 0.0203(3) Uani 1 1 d . . .
C49 C 0.29383(13) 0.38137(13) 0.63960(11) 0.0235(3) Uani 1 1 d . . .
C50 C 0.37600(17) 0.44544(17) 0.73941(14) 0.0359(4) Uani 1 1 d . . .
C1 C 0.12358(16) 0.47068(16) 0.76935(12) 0.0383(5) Uani 1 1 d . . .
H23 H 0.1879 0.5389 0.7991 0.058 Uiso 1 1 calc R . .
H22 H 0.1477 0.4187 0.7800 0.058 Uiso 1 1 calc R . .
H1 H 0.0579 0.4705 0.7977 0.058 Uiso 1 1 calc R . .
C2 C 0.08789(14) 0.44562(13) 0.66137(11) 0.0263(4) Uani 1 1 d . . .
N3 N 0.14878(11) 0.40049(9) 0.48359(9) 0.0203(3) Uani 1 1 d . . .
N2 N 0.12023(10) 0.30317(9) 0.43692(9) 0.0177(3) Uani 1 1 d . . .
C5 C -0.10580(13) 0.06688(12) 0.30817(12) 0.0237(3) Uani 1 1 d . . .
C6 C -0.14275(15) -0.04886(13) 0.25231(13) 0.0326(4) Uani 1 1 d . . .
H2 H -0.2135 -0.0889 0.2673 0.049 Uiso 1 1 calc R . .
H44 H -0.0812 -0.0691 0.2705 0.049 Uiso 1 1 calc R . .
H45 H -0.1571 -0.0622 0.1836 0.049 Uiso 1 1 calc R . .
C7 C -0.08167(15) 0.23914(13) 0.17209(12) 0.0275(4) Uani 1 1 d . . .
H52 H -0.0276 0.3075 0.2173 0.041 Uiso 1 1 calc R . .
H53 H -0.1498 0.2138 0.1971 0.041 Uiso 1 1 calc R . .
H3 H -0.1054 0.2439 0.1105 0.041 Uiso 1 1 calc R . .
C8 C -0.02221(13) 0.16392(12) 0.15855(11) 0.0213(3) Uani 1 1 d . . .
C9 C 0.14327(13) 0.10909(12) 0.27751(11) 0.0217(3) Uani 1 1 d . . .
C10 C 0.12034(15) 0.01647(13) 0.18598(12) 0.0290(4) Uani 1 1 d . . .
H5 H 0.1824 -0.0070 0.1910 0.044 Uiso 1 1 calc R . .
H4 H 0.1177 0.0374 0.1305 0.044 Uiso 1 1 calc R . .
H6 H 0.0464 -0.0398 0.1783 0.044 Uiso 1 1 calc R . .
C11 C 0.25726(13) 0.19924(13) 0.28706(12) 0.0281(4) Uani 1 1 d . . .
H7 H 0.2672 0.2607 0.3406 0.042 Uiso 1 1 calc R . .
H9 H 0.2548 0.2136 0.2279 0.042 Uiso 1 1 calc R . .
H8 H 0.3221 0.1806 0.2988 0.042 Uiso 1 1 calc R . .
C12 C 0.16068(15) 0.07727(13) 0.36413(12) 0.0287(4) Uani 1 1 d . . .
H11 H 0.0930 0.0155 0.3573 0.043 Uiso 1 1 calc R . .
H10 H 0.1706 0.1335 0.4229 0.043 Uiso 1 1 calc R . .
H12 H 0.2295 0.0626 0.3673 0.043 Uiso 1 1 calc R . .
C13 C 0.30733(14) 0.58663(12) 0.61657(12) 0.0283(4) Uani 1 1 d . . .
C14 C 0.24706(16) 0.62599(13) 0.55261(14) 0.0357(4) Uani 1 1 d . . .
H15 H 0.2996 0.6954 0.5588 0.054 Uiso 1 1 calc R . .
H13 H 0.1771 0.6281 0.5725 0.054 Uiso 1 1 calc R . .
H14 H 0.2262 0.5794 0.4859 0.054 Uiso 1 1 calc R . .
C15 C 0.34349(17) 0.66167(14) 0.72148(13) 0.0411(5) Uani 1 1 d . . .
H16 H 0.3810 0.6362 0.7621 0.062 Uiso 1 1 calc R . .
H18 H 0.2749 0.6663 0.7425 0.062 Uiso 1 1 calc R . .
H17 H 0.3975 0.7301 0.7264 0.062 Uiso 1 1 calc R . .
C16 C 0.41690(15) 0.58872(14) 0.58163(14) 0.0362(4) Uani 1 1 d . . .
H20 H 0.3950 0.5368 0.5172 0.054 Uiso 1 1 calc R . .
H19 H 0.4646 0.5736 0.6251 0.054 Uiso 1 1 calc R . .
H21 H 0.4608 0.6571 0.5803 0.054 Uiso 1 1 calc R . .
C17 C -0.01248(14) 0.33753(13) 0.61340(12) 0.0276(4) Uani 1 1 d . . .
H26 H 0.0145 0.2852 0.6186 0.041 Uiso 1 1 calc R . .
H24 H -0.0396 0.3247 0.5458 0.041 Uiso 1 1 calc R . .
H25 H -0.0760 0.3341 0.6454 0.041 Uiso 1 1 calc R . .
C18 C 0.03880(16) 0.52119(14) 0.64533(14) 0.0372(4) Uani 1 1 d . . .
H27 H -0.0307 0.5119 0.6703 0.056 Uiso 1 1 calc R . .
H28 H 0.0190 0.5077 0.5768 0.056 Uiso 1 1 calc R . .
H29 H 0.0967 0.5921 0.6787 0.056 Uiso 1 1 calc R . .
C19 C 0.36537(14) 0.35655(13) 0.56663(12) 0.0269(4) Uani 1 1 d . . .
H31 H 0.3963 0.3093 0.5796 0.040 Uiso 1 1 calc R . .
H32 H 0.4293 0.4205 0.5722 0.040 Uiso 1 1 calc R . .
H30 H 0.3158 0.3242 0.5018 0.040 Uiso 1 1 calc R . .
C20 C 0.21069(14) 0.27778(13) 0.64158(13) 0.0285(4) Uani 1 1 d . . .
H35 H 0.1545 0.2377 0.5798 0.043 Uiso 1 1 calc R . .
H33 H 0.1700 0.2907 0.6923 0.043 Uiso 1 1 calc R . .
H34 H 0.2547 0.2391 0.6539 0.043 Uiso 1 1 calc R . .
C21 C -0.20867(15) 0.09442(15) 0.28853(14) 0.0359(4) Uani 1 1 d . . .
H39 H -0.2726 0.0552 0.3111 0.054 Uiso 1 1 calc R . .
H40 H -0.2336 0.0772 0.2197 0.054 Uiso 1 1 calc R . .
H38 H -0.1854 0.1684 0.3222 0.054 Uiso 1 1 calc R . .
C22 C -0.07763(15) 0.08753(14) 0.41611(12) 0.0321(4) Uani 1 1 d . . .
H41 H -0.0536 0.1611 0.4523 0.048 Uiso 1 1 calc R . .
H43 H -0.0150 0.0674 0.4314 0.048 Uiso 1 1 calc R . .
H42 H -0.1464 0.0473 0.4332 0.048 Uiso 1 1 calc R . .
C23 C 0.08523(15) 0.21357(14) 0.12342(12) 0.0308(4) Uani 1 1 d . . .
H47 H 0.1244 0.1671 0.1083 0.046 Uiso 1 1 calc R . .
H48 H 0.1380 0.2791 0.1736 0.046 Uiso 1 1 calc R . .
H46 H 0.0617 0.2261 0.0660 0.046 Uiso 1 1 calc R . .
C24 C -0.10347(15) 0.06008(13) 0.08016(12) 0.0296(4) Uani 1 1 d . . .
H51 H -0.1198 0.0704 0.0200 0.044 Uiso 1 1 calc R . .
H49 H -0.1758 0.0319 0.0991 0.044 Uiso 1 1 calc R . .
H50 H -0.0665 0.0118 0.0714 0.044 Uiso 1 1 calc R . .
C25 C 0.42122(13) -0.03339(12) -0.42578(11) 0.0247(3) Uani 1 1 d . . .
C26 C 0.41331(13) 0.05910(13) -0.41060(11) 0.0238(3) Uani 1 1 d . . .
C27 C 0.47990(13) 0.14371(12) -0.32836(11) 0.0203(3) Uani 1 1 d . . .
C28 C 0.55849(12) 0.14292(11) -0.25821(10) 0.0184(3) Uani 1 1 d . . .
C29 C 0.77583(12) 0.25815(11) -0.13658(11) 0.0193(3) Uani 1 1 d . . .
C30 C 0.83246(13) 0.22068(12) -0.20241(11) 0.0207(3) Uani 1 1 d . . .
C31 C 0.94989(13) 0.24467(12) -0.18114(12) 0.0245(3) Uani 1 1 d . . .
C32 C 1.01799(13) 0.31157(13) -0.09270(13) 0.0275(4) Uani 1 1 d . . .
C33 C 0.85022(13) 0.32688(12) -0.04827(11) 0.0232(3) Uani 1 1 d . . .
C34 C 0.96783(14) 0.35472(13) -0.02516(12) 0.0268(4) Uani 1 1 d . . .
C35 C 0.64494(12) 0.35310(12) -0.15076(11) 0.0210(3) Uani 1 1 d . . .
C36 C 0.67557(13) 0.38857(12) -0.22345(12) 0.0256(3) Uani 1 1 d . . .
C37 C 0.68108(14) 0.48191(13) -0.22669(14) 0.0320(4) Uani 1 1 d . . .
C38 C 0.65912(14) 0.54718(13) -0.15189(15) 0.0328(4) Uani 1 1 d . . .
C39 C 0.63567(13) 0.51965(12) -0.07510(13) 0.0289(4) Uani 1 1 d . . .
C40 C 0.62993(12) 0.42520(12) -0.07520(12) 0.0236(3) Uani 1 1 d . . .
C41 C 0.57137(13) 0.19987(12) -0.07686(11) 0.0203(3) Uani 1 1 d . . .
C42 C 0.46261(13) 0.19989(12) -0.07408(11) 0.0223(3) Uani 1 1 d . . .
C43 C 0.39976(13) 0.17072(12) -0.01071(12) 0.0262(4) Uani 1 1 d . . .
C44 C 0.44320(15) 0.13678(13) 0.05314(12) 0.0305(4) Uani 1 1 d . . .
C45 C 0.54848(15) 0.13131(13) 0.05189(11) 0.0284(4) Uani 1 1 d . . .
C46 C 0.60872(13) 0.16151(12) -0.01309(11) 0.0243(3) Uani 1 1 d . . .
C47 C 0.49574(13) -0.03985(12) -0.35771(12) 0.0229(3) Uani 1 1 d . . .
C48 C 0.56005(12) 0.04621(12) -0.27686(11) 0.0197(3) Uani 1 1 d . . .
B1 B 0.63790(14) 0.23859(13) -0.15585(12) 0.0186(3) Uani 1 1 d . . .
H58 H 0.4382(17) 0.5077(16) 0.7397(13) 0.035(5) Uiso 1 1 d . . .
H57 H 0.4106(18) 0.4025(16) 0.7563(15) 0.044(6) Uiso 1 1 d . . .
H56 H 0.3375(17) 0.4667(15) 0.7887(15) 0.039(5) Uiso 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 N3 1.6752(13) . ?
P1 C2 1.8826(16) . ?
P1 C49 1.8865(16) . ?
P1 C13 1.8887(17) . ?
P2 N1 1.6733(12) . ?
P2 C8 1.8831(16) . ?
P2 C9 1.8842(15) . ?
P2 C5 1.8888(16) . ?
F1 C25 1.3463(17) . ?
F2 C32 1.3456(17) . ?
F3 C31 1.3543(17) . ?
F4 C30 1.3539(17) . ?
F5 C33 1.3515(17) . ?
F6 C34 1.3503(18) . ?
F7 C36 1.3594(18) . ?
F8 C37 1.350(2) . ?
F9 C38 1.3508(19) . ?
F10 C39 1.3467(19) . ?
F11 C40 1.3524(19) . ?
F12 C42 1.3539(18) . ?
F13 C43 1.3512(18) . ?
F14 C44 1.3458(19) . ?
F15 C45 1.351(2) . ?
F16 C46 1.3549(18) . ?
F17 C27 1.3558(18) . ?
F18 C26 1.3523(18) . ?
F19 C47 1.3513(18) . ?
F20 C48 1.3552(17) . ?
N1 N2 1.3093(17) . ?
C49 C20 1.540(2) . ?
C49 C50 1.541(2) . ?
C49 C19 1.547(2) . ?
C50 H58 0.98(2) . ?
C50 H57 0.97(2) . ?
C50 H56 0.97(2) . ?
C1 C2 1.538(2) . ?
C1 H23 0.9800 . ?
C1 H22 0.9800 . ?
C1 H1 0.9800 . ?
C2 C18 1.538(2) . ?
C2 C17 1.546(2) . ?
N3 N2 1.2997(17) . ?
C5 C21 1.538(2) . ?
C5 C6 1.540(2) . ?
C5 C22 1.543(2) . ?
C6 H2 0.9800 . ?
C6 H44 0.9800 . ?
C6 H45 0.9800 . ?
C7 C8 1.544(2) . ?
C7 H52 0.9800 . ?
C7 H53 0.9800 . ?
C7 H3 0.9800 . ?
C8 C24 1.539(2) . ?
C8 C23 1.540(2) . ?
C9 C12 1.542(2) . ?
C9 C11 1.544(2) . ?
C9 C10 1.544(2) . ?
C10 H5 0.9800 . ?
C10 H4 0.9800 . ?
C10 H6 0.9800 . ?
C11 H7 0.9800 . ?
C11 H9 0.9800 . ?
C11 H8 0.9800 . ?
C12 H11 0.9800 . ?
C12 H10 0.9800 . ?
C12 H12 0.9800 . ?
C13 C16 1.539(2) . ?
C13 C14 1.544(3) . ?
C13 C15 1.545(2) . ?
C14 H15 0.9800 . ?
C14 H13 0.9800 . ?
C14 H14 0.9800 . ?
C15 H16 0.9800 . ?
C15 H18 0.9800 . ?
C15 H17 0.9800 . ?
C16 H20 0.9800 . ?
C16 H19 0.9800 . ?
C16 H21 0.9800 . ?
C17 H26 0.9800 . ?
C17 H24 0.9800 . ?
C17 H25 0.9800 . ?
C18 H27 0.9800 . ?
C18 H28 0.9800 . ?
C18 H29 0.9800 . ?
C19 H31 0.9800 . ?
C19 H32 0.9800 . ?
C19 H30 0.9800 . ?
C20 H35 0.9800 . ?
C20 H33 0.9800 . ?
C20 H34 0.9800 . ?
C21 H39 0.9800 . ?
C21 H40 0.9800 . ?
C21 H38 0.9800 . ?
C22 H41 0.9800 . ?
C22 H43 0.9800 . ?
C22 H42 0.9800 . ?
C23 H47 0.9800 . ?
C23 H48 0.9800 . ?
C23 H46 0.9800 . ?
C24 H51 0.9800 . ?
C24 H49 0.9800 . ?
C24 H50 0.9800 . ?
C25 C26 1.372(2) . ?
C25 C47 1.377(2) . ?
C26 C27 1.388(2) . ?
C27 C28 1.388(2) . ?
C28 C48 1.393(2) . ?
C28 B1 1.663(2) . ?
C29 C30 1.389(2) . ?
C29 C33 1.396(2) . ?
C29 B1 1.657(2) . ?
C30 C31 1.388(2) . ?
C31 C32 1.368(2) . ?
C32 C34 1.379(2) . ?
C33 C34 1.381(2) . ?
C35 C36 1.389(2) . ?
C35 C40 1.397(2) . ?
C35 B1 1.656(2) . ?
C36 C37 1.385(2) . ?
C37 C38 1.380(3) . ?
C38 C39 1.369(3) . ?
C39 C40 1.384(2) . ?
C41 C46 1.384(2) . ?
C41 C42 1.394(2) . ?
C41 B1 1.659(2) . ?
C42 C43 1.382(2) . ?
C43 C44 1.371(3) . ?
C44 C45 1.378(3) . ?
C45 C46 1.390(2) . ?
C47 C48 1.381(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 P1 C2 105.06(7) . . ?
N3 P1 C49 114.12(7) . . ?
C2 P1 C49 111.87(7) . . ?
N3 P1 C13 101.29(7) . . ?
C2 P1 C13 111.80(8) . . ?
C49 P1 C13 112.08(8) . . ?
N1 P2 C8 99.52(7) . . ?
N1 P2 C9 112.35(7) . . ?
C8 P2 C9 111.59(7) . . ?
N1 P2 C5 109.54(7) . . ?
C8 P2 C5 111.32(7) . . ?
C9 P2 C5 111.90(7) . . ?
N2 N1 P2 118.07(10) . . ?
C20 C49 C50 108.30(15) . . ?
C20 C49 C19 107.03(13) . . ?
C50 C49 C19 108.82(13) . . ?
C20 C49 P1 110.49(11) . . ?
C50 C49 P1 112.43(12) . . ?
C19 C49 P1 109.61(11) . . ?
C49 C50 H58 111.7(11) . . ?
C49 C50 H57 107.3(12) . . ?
H58 C50 H57 108.3(17) . . ?
C49 C50 H56 113.5(12) . . ?
H58 C50 H56 107.6(16) . . ?
H57 C50 H56 108.3(17) . . ?
C2 C1 H23 109.5 . . ?
C2 C1 H22 109.5 . . ?
H23 C1 H22 109.5 . . ?
C2 C1 H1 109.5 . . ?
H23 C1 H1 109.5 . . ?
H22 C1 H1 109.5 . . ?
C18 C2 C1 108.97(14) . . ?
C18 C2 C17 105.47(14) . . ?
C1 C2 C17 109.92(15) . . ?
C18 C2 P1 110.29(12) . . ?
C1 C2 P1 112.89(12) . . ?
C17 C2 P1 109.03(10) . . ?
N2 N3 P1 118.87(10) . . ?
N3 N2 N1 110.81(12) . . ?
C21 C5 C6 108.81(14) . . ?
C21 C5 C22 106.64(14) . . ?
C6 C5 C22 108.81(14) . . ?
C21 C5 P2 109.16(11) . . ?
C6 C5 P2 113.32(11) . . ?
C22 C5 P2 109.88(11) . . ?
C5 C6 H2 109.5 . . ?
C5 C6 H44 109.5 . . ?
H2 C6 H44 109.5 . . ?
C5 C6 H45 109.5 . . ?
H2 C6 H45 109.5 . . ?
H44 C6 H45 109.5 . . ?
C8 C7 H52 109.5 . . ?
C8 C7 H53 109.5 . . ?
H52 C7 H53 109.5 . . ?
C8 C7 H3 109.5 . . ?
H52 C7 H3 109.5 . . ?
H53 C7 H3 109.5 . . ?
C24 C8 C23 109.14(13) . . ?
C24 C8 C7 108.99(13) . . ?
C23 C8 C7 104.81(13) . . ?
C24 C8 P2 113.39(11) . . ?
C23 C8 P2 110.28(11) . . ?
C7 C8 P2 109.87(10) . . ?
C12 C9 C11 106.96(13) . . ?
C12 C9 C10 108.10(13) . . ?
C11 C9 C10 109.33(13) . . ?
C12 C9 P2 111.06(10) . . ?
C11 C9 P2 109.48(11) . . ?
C10 C9 P2 111.77(11) . . ?
C9 C10 H5 109.5 . . ?
C9 C10 H4 109.5 . . ?
H5 C10 H4 109.5 . . ?
C9 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
C9 C11 H7 109.5 . . ?
C9 C11 H9 109.5 . . ?
H7 C11 H9 109.5 . . ?
C9 C11 H8 109.5 . . ?
H7 C11 H8 109.5 . . ?
H9 C11 H8 109.5 . . ?
C9 C12 H11 109.5 . . ?
C9 C12 H10 109.5 . . ?
H11 C12 H10 109.5 . . ?
C9 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
H10 C12 H12 109.5 . . ?
C16 C13 C14 105.51(15) . . ?
C16 C13 C15 108.74(14) . . ?
C14 C13 C15 109.57(15) . . ?
C16 C13 P1 109.88(11) . . ?
C14 C13 P1 110.15(11) . . ?
C15 C13 P1 112.73(13) . . ?
C13 C14 H15 109.5 . . ?
C13 C14 H13 109.5 . . ?
H15 C14 H13 109.5 . . ?
C13 C14 H14 109.5 . . ?
H15 C14 H14 109.5 . . ?
H13 C14 H14 109.5 . . ?
C13 C15 H16 109.5 . . ?
C13 C15 H18 109.5 . . ?
H16 C15 H18 109.5 . . ?
C13 C15 H17 109.5 . . ?
H16 C15 H17 109.5 . . ?
H18 C15 H17 109.5 . . ?
C13 C16 H20 109.5 . . ?
C13 C16 H19 109.5 . . ?
H20 C16 H19 109.5 . . ?
C13 C16 H21 109.5 . . ?
H20 C16 H21 109.5 . . ?
H19 C16 H21 109.5 . . ?
C2 C17 H26 109.5 . . ?
C2 C17 H24 109.5 . . ?
H26 C17 H24 109.5 . . ?
C2 C17 H25 109.5 . . ?
H26 C17 H25 109.5 . . ?
H24 C17 H25 109.5 . . ?
C2 C18 H27 109.5 . . ?
C2 C18 H28 109.5 . . ?
H27 C18 H28 109.5 . . ?
C2 C18 H29 109.5 . . ?
H27 C18 H29 109.5 . . ?
H28 C18 H29 109.5 . . ?
C49 C19 H31 109.5 . . ?
C49 C19 H32 109.5 . . ?
H31 C19 H32 109.5 . . ?
C49 C19 H30 109.5 . . ?
H31 C19 H30 109.5 . . ?
H32 C19 H30 109.5 . . ?
C49 C20 H35 109.5 . . ?
C49 C20 H33 109.5 . . ?
H35 C20 H33 109.5 . . ?
C49 C20 H34 109.5 . . ?
H35 C20 H34 109.5 . . ?
H33 C20 H34 109.5 . . ?
C5 C21 H39 109.5 . . ?
C5 C21 H40 109.5 . . ?
H39 C21 H40 109.5 . . ?
C5 C21 H38 109.5 . . ?
H39 C21 H38 109.5 . . ?
H40 C21 H38 109.5 . . ?
C5 C22 H41 109.5 . . ?
C5 C22 H43 109.5 . . ?
H41 C22 H43 109.5 . . ?
C5 C22 H42 109.5 . . ?
H41 C22 H42 109.5 . . ?
H43 C22 H42 109.5 . . ?
C8 C23 H47 109.5 . . ?
C8 C23 H48 109.5 . . ?
H47 C23 H48 109.5 . . ?
C8 C23 H46 109.5 . . ?
H47 C23 H46 109.5 . . ?
H48 C23 H46 109.5 . . ?
C8 C24 H51 109.5 . . ?
C8 C24 H49 109.5 . . ?
H51 C24 H49 109.5 . . ?
C8 C24 H50 109.5 . . ?
H51 C24 H50 109.5 . . ?
H49 C24 H50 109.5 . . ?
F1 C25 C26 120.86(15) . . ?
F1 C25 C47 120.63(15) . . ?
C26 C25 C47 118.48(14) . . ?
F18 C26 C25 119.83(14) . . ?
F18 C26 C27 120.05(15) . . ?
C25 C26 C27 120.11(14) . . ?
F17 C27 C28 120.97(13) . . ?
F17 C27 C26 114.81(13) . . ?
C28 C27 C26 124.21(14) . . ?
C27 C28 C48 112.67(13) . . ?
C27 C28 B1 127.59(13) . . ?
C48 C28 B1 119.53(13) . . ?
C30 C29 C33 113.04(13) . . ?
C30 C29 B1 127.31(13) . . ?
C33 C29 B1 119.36(12) . . ?
F4 C30 C31 114.77(13) . . ?
F4 C30 C29 121.70(13) . . ?
C31 C30 C29 123.53(14) . . ?
F3 C31 C32 119.65(14) . . ?
F3 C31 C30 119.80(15) . . ?
C32 C31 C30 120.55(14) . . ?
F2 C32 C31 120.65(15) . . ?
F2 C32 C34 120.56(15) . . ?
C31 C32 C34 118.79(14) . . ?
F5 C33 C34 115.72(14) . . ?
F5 C33 C29 119.19(13) . . ?
C34 C33 C29 125.08(14) . . ?
F6 C34 C32 120.14(14) . . ?
F6 C34 C33 120.93(15) . . ?
C32 C34 C33 118.92(15) . . ?
C36 C35 C40 113.31(14) . . ?
C36 C35 B1 120.20(13) . . ?
C40 C35 B1 126.35(14) . . ?
F7 C36 C37 116.17(15) . . ?
F7 C36 C35 119.40(14) . . ?
C37 C36 C35 124.41(15) . . ?
F8 C37 C38 119.92(16) . . ?
F8 C37 C36 120.99(16) . . ?
C38 C37 C36 119.07(17) . . ?
F9 C38 C39 120.53(16) . . ?
F9 C38 C37 120.08(18) . . ?
C39 C38 C37 119.37(16) . . ?
F10 C39 C38 119.95(15) . . ?
F10 C39 C40 120.42(17) . . ?
C38 C39 C40 119.63(15) . . ?
F11 C40 C39 114.85(14) . . ?
F11 C40 C35 121.20(15) . . ?
C39 C40 C35 123.95(16) . . ?
C46 C41 C42 113.35(14) . . ?
C46 C41 B1 127.49(13) . . ?
C42 C41 B1 119.09(14) . . ?
F12 C42 C43 116.34(14) . . ?
F12 C42 C41 119.38(14) . . ?
C43 C42 C41 124.26(15) . . ?
F13 C43 C44 119.64(15) . . ?
F13 C43 C42 120.74(16) . . ?
C44 C43 C42 119.62(15) . . ?
F14 C44 C43 120.70(16) . . ?
F14 C44 C45 120.22(17) . . ?
C43 C44 C45 119.07(15) . . ?
F15 C45 C44 120.04(15) . . ?
F15 C45 C46 120.63(16) . . ?
C44 C45 C46 119.32(16) . . ?
F16 C46 C41 120.77(14) . . ?
F16 C46 C45 114.97(15) . . ?
C41 C46 C45 124.26(15) . . ?
F19 C47 C25 119.84(14) . . ?
F19 C47 C48 120.73(14) . . ?
C25 C47 C48 119.43(14) . . ?
F20 C48 C47 115.85(13) . . ?
F20 C48 C28 119.12(13) . . ?
C47 C48 C28 125.03(14) . . ?
C35 B1 C29 102.30(12) . . ?
C35 B1 C41 112.15(12) . . ?
C29 B1 C41 113.80(12) . . ?
C35 B1 C28 114.24(12) . . ?
C29 B1 C28 112.87(11) . . ?
C41 B1 C28 101.95(12) . . ?

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
C8 P2 N1 N2 -168.50(11) . . . . ?
C9 P2 N1 N2 -50.31(13) . . . . ?
C5 P2 N1 N2 74.70(12) . . . . ?
N3 P1 C49 C20 -75.00(13) . . . . ?
C2 P1 C49 C20 44.11(13) . . . . ?
C13 P1 C49 C20 170.60(11) . . . . ?
N3 P1 C49 C50 163.88(12) . . . . ?
C2 P1 C49 C50 -77.01(14) . . . . ?
C13 P1 C49 C50 49.48(14) . . . . ?
N3 P1 C49 C19 42.71(13) . . . . ?
C2 P1 C49 C19 161.82(11) . . . . ?
C13 P1 C49 C19 -71.69(13) . . . . ?
N3 P1 C2 C18 -67.86(13) . . . . ?
C49 P1 C2 C18 167.81(11) . . . . ?
C13 P1 C2 C18 41.16(14) . . . . ?
N3 P1 C2 C1 169.98(13) . . . . ?
C49 P1 C2 C1 45.65(15) . . . . ?
C13 P1 C2 C1 -80.99(15) . . . . ?
N3 P1 C2 C17 47.51(13) . . . . ?
C49 P1 C2 C17 -76.83(13) . . . . ?
C13 P1 C2 C17 156.53(12) . . . . ?
C2 P1 N3 N2 -95.16(12) . . . . ?
C49 P1 N3 N2 27.73(14) . . . . ?
C13 P1 N3 N2 148.36(11) . . . . ?
P1 N3 N2 N1 174.25(10) . . . . ?
P2 N1 N2 N3 178.83(10) . . . . ?
N1 P2 C5 C21 64.72(13) . . . . ?
C8 P2 C5 C21 -44.37(13) . . . . ?
C9 P2 C5 C21 -170.01(11) . . . . ?
N1 P2 C5 C6 -173.85(12) . . . . ?
C8 P2 C5 C6 77.06(13) . . . . ?
C9 P2 C5 C6 -48.58(14) . . . . ?
N1 P2 C5 C22 -51.89(13) . . . . ?
C8 P2 C5 C22 -160.98(11) . . . . ?
C9 P2 C5 C22 73.38(13) . . . . ?
N1 P2 C8 C24 -160.29(11) . . . . ?
C9 P2 C8 C24 80.96(12) . . . . ?
C5 P2 C8 C24 -44.86(13) . . . . ?
N1 P2 C8 C23 76.98(12) . . . . ?
C9 P2 C8 C23 -41.77(13) . . . . ?
C5 P2 C8 C23 -167.59(11) . . . . ?
N1 P2 C8 C7 -38.06(12) . . . . ?
C9 P2 C8 C7 -156.81(11) . . . . ?
C5 P2 C8 C7 77.38(12) . . . . ?
N1 P2 C9 C12 81.68(12) . . . . ?
C8 P2 C9 C12 -167.52(11) . . . . ?
C5 P2 C9 C12 -42.03(13) . . . . ?
N1 P2 C9 C11 -36.21(13) . . . . ?
C8 P2 C9 C11 74.58(12) . . . . ?
C5 P2 C9 C11 -159.92(11) . . . . ?
N1 P2 C9 C10 -157.50(11) . . . . ?
C8 P2 C9 C10 -46.71(14) . . . . ?
C5 P2 C9 C10 78.79(13) . . . . ?
N3 P1 C13 C16 -78.44(13) . . . . ?
C2 P1 C13 C16 170.14(12) . . . . ?
C49 P1 C13 C16 43.62(14) . . . . ?
N3 P1 C13 C14 37.38(13) . . . . ?
C2 P1 C13 C14 -74.04(14) . . . . ?
C49 P1 C13 C14 159.44(12) . . . . ?
N3 P1 C13 C15 160.10(13) . . . . ?
C2 P1 C13 C15 48.69(15) . . . . ?
C49 P1 C13 C15 -77.84(14) . . . . ?
F1 C25 C26 F18 -0.8(2) . . . . ?
C47 C25 C26 F18 -178.82(13) . . . . ?
F1 C25 C26 C27 178.30(13) . . . . ?
C47 C25 C26 C27 0.3(2) . . . . ?
F18 C26 C27 F17 0.8(2) . . . . ?
C25 C26 C27 F17 -178.35(13) . . . . ?
F18 C26 C27 C28 -179.62(14) . . . . ?
C25 C26 C27 C28 1.3(2) . . . . ?
F17 C27 C28 C48 176.86(13) . . . . ?
C26 C27 C28 C48 -2.7(2) . . . . ?
F17 C27 C28 B1 2.2(2) . . . . ?
C26 C27 C28 B1 -177.41(14) . . . . ?
C33 C29 C30 F4 -176.80(14) . . . . ?
B1 C29 C30 F4 -3.0(2) . . . . ?
C33 C29 C30 C31 3.3(2) . . . . ?
B1 C29 C30 C31 177.02(15) . . . . ?
F4 C30 C31 F3 -2.0(2) . . . . ?
C29 C30 C31 F3 177.92(14) . . . . ?
F4 C30 C31 C32 177.41(14) . . . . ?
C29 C30 C31 C32 -2.6(3) . . . . ?
F3 C31 C32 F2 0.0(2) . . . . ?
C30 C31 C32 F2 -179.40(15) . . . . ?
F3 C31 C32 C34 179.40(15) . . . . ?
C30 C31 C32 C34 0.0(2) . . . . ?
C30 C29 C33 F5 178.59(14) . . . . ?
B1 C29 C33 F5 4.3(2) . . . . ?
C30 C29 C33 C34 -1.5(2) . . . . ?
B1 C29 C33 C34 -175.84(16) . . . . ?
F2 C32 C34 F6 0.7(2) . . . . ?
C31 C32 C34 F6 -178.68(15) . . . . ?
F2 C32 C34 C33 -178.95(15) . . . . ?
C31 C32 C34 C33 1.7(3) . . . . ?
F5 C33 C34 F6 -0.6(2) . . . . ?
C29 C33 C34 F6 179.49(15) . . . . ?
F5 C33 C34 C32 179.01(15) . . . . ?
C29 C33 C34 C32 -0.9(3) . . . . ?
C40 C35 C36 F7 176.36(13) . . . . ?
B1 C35 C36 F7 0.3(2) . . . . ?
C40 C35 C36 C37 -5.6(2) . . . . ?
B1 C35 C36 C37 178.36(15) . . . . ?
F7 C36 C37 F8 1.9(2) . . . . ?
C35 C36 C37 F8 -176.25(15) . . . . ?
F7 C36 C37 C38 -179.40(14) . . . . ?
C35 C36 C37 C38 2.5(3) . . . . ?
F8 C37 C38 F9 2.2(2) . . . . ?
C36 C37 C38 F9 -176.56(15) . . . . ?
F8 C37 C38 C39 -179.42(15) . . . . ?
C36 C37 C38 C39 1.8(2) . . . . ?
F9 C38 C39 F10 -3.8(2) . . . . ?
C37 C38 C39 F10 177.83(14) . . . . ?
F9 C38 C39 C40 175.91(14) . . . . ?
C37 C38 C39 C40 -2.5(2) . . . . ?
F10 C39 C40 F11 -1.2(2) . . . . ?
C38 C39 C40 F11 179.09(14) . . . . ?
F10 C39 C40 C35 178.60(14) . . . . ?
C38 C39 C40 C35 -1.1(2) . . . . ?
C36 C35 C40 F11 -175.31(13) . . . . ?
B1 C35 C40 F11 0.5(2) . . . . ?
C36 C35 C40 C39 4.9(2) . . . . ?
B1 C35 C40 C39 -179.36(14) . . . . ?
C46 C41 C42 F12 -177.84(13) . . . . ?
B1 C41 C42 F12 -0.6(2) . . . . ?
C46 C41 C42 C43 3.7(2) . . . . ?
B1 C41 C42 C43 -179.08(14) . . . . ?
F12 C42 C43 F13 -0.7(2) . . . . ?
C41 C42 C43 F13 177.82(13) . . . . ?
F12 C42 C43 C44 179.85(13) . . . . ?
C41 C42 C43 C44 -1.6(2) . . . . ?
F13 C43 C44 F14 0.2(2) . . . . ?
C42 C43 C44 F14 179.71(14) . . . . ?
F13 C43 C44 C45 179.75(14) . . . . ?
C42 C43 C44 C45 -0.8(2) . . . . ?
F14 C44 C45 F15 0.5(2) . . . . ?
C43 C44 C45 F15 -178.96(14) . . . . ?
F14 C44 C45 C46 -179.67(14) . . . . ?
C43 C44 C45 C46 0.8(2) . . . . ?
C42 C41 C46 F16 176.18(13) . . . . ?
B1 C41 C46 F16 -0.8(2) . . . . ?
C42 C41 C46 C45 -3.6(2) . . . . ?
B1 C41 C46 C45 179.40(15) . . . . ?
F15 C45 C46 F16 1.5(2) . . . . ?
C44 C45 C46 F16 -178.26(14) . . . . ?
F15 C45 C46 C41 -178.64(14) . . . . ?
C44 C45 C46 C41 1.6(2) . . . . ?
F1 C25 C47 F19 1.3(2) . . . . ?
C26 C25 C47 F19 179.25(14) . . . . ?
F1 C25 C47 C48 -178.11(13) . . . . ?
C26 C25 C47 C48 -0.1(2) . . . . ?
F19 C47 C48 F20 -0.2(2) . . . . ?
C25 C47 C48 F20 179.16(13) . . . . ?
F19 C47 C48 C28 178.97(14) . . . . ?
C25 C47 C48 C28 -1.7(2) . . . . ?
C27 C28 C48 F20 -177.91(12) . . . . ?
B1 C28 C48 F20 -2.7(2) . . . . ?
C27 C28 C48 C47 2.9(2) . . . . ?
B1 C28 C48 C47 178.12(13) . . . . ?
C36 C35 B1 C29 70.99(17) . . . . ?
C40 C35 B1 C29 -104.51(16) . . . . ?
C36 C35 B1 C41 -166.68(13) . . . . ?
C40 C35 B1 C41 17.8(2) . . . . ?
C36 C35 B1 C28 -51.31(18) . . . . ?
C40 C35 B1 C28 133.19(15) . . . . ?
C30 C29 B1 C35 -108.54(17) . . . . ?
C33 C29 B1 C35 64.87(17) . . . . ?
C30 C29 B1 C41 130.26(16) . . . . ?
C33 C29 B1 C41 -56.33(19) . . . . ?
C30 C29 B1 C28 14.7(2) . . . . ?
C33 C29 B1 C28 -171.90(14) . . . . ?
C46 C41 B1 C35 -130.94(16) . . . . ?
C42 C41 B1 C35 52.26(18) . . . . ?
C46 C41 B1 C29 -15.4(2) . . . . ?
C42 C41 B1 C29 167.78(13) . . . . ?
C46 C41 B1 C28 106.42(16) . . . . ?
C42 C41 B1 C28 -70.38(16) . . . . ?
C27 C28 B1 C35 -15.3(2) . . . . ?
C48 C28 B1 C35 170.34(13) . . . . ?
C27 C28 B1 C29 -131.60(15) . . . . ?
C48 C28 B1 C29 54.02(18) . . . . ?
C27 C28 B1 C41 105.92(16) . . . . ?
C48 C28 B1 C41 -68.46(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.329
_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_mh047_0m
_database_code_depnum_ccdc_archive 'CCDC 1403534'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H50 B Cl0 F2 N7'
_chemical_formula_weight         701.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7044(5)
_cell_length_b                   16.5009(7)
_cell_length_c                   18.3335(7)
_cell_angle_alpha                86.770(2)
_cell_angle_beta                 76.082(2)
_cell_angle_gamma                83.169(2)
_cell_volume                     3411.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72578
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.52
_reflns_number_total             15624
_reflns_number_gt                11527
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15624
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2521
_refine_ls_R_factor_gt           0.2240
_refine_ls_wR_factor_ref         0.6199
_refine_ls_wR_factor_gt          0.5913
_refine_ls_goodness_of_fit_ref   2.992
_refine_ls_restrained_S_all      2.992
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4295(6) 0.3250(4) 0.3557(4) 0.0221(14) Uani 1 1 d . . .
C2 C 0.3856(9) 0.3635(5) 0.4791(4) 0.0365(19) Uani 1 1 d . . .
H2A H 0.3072 0.3939 0.4995 0.044 Uiso 1 1 calc R . .
H2B H 0.4410 0.3746 0.5096 0.044 Uiso 1 1 calc R . .
C3 C 0.3764(10) 0.2733(5) 0.4781(4) 0.046(2) Uani 1 1 d . . .
H3A H 0.4408 0.2411 0.4969 0.055 Uiso 1 1 calc R . .
H3B H 0.2991 0.2593 0.5089 0.055 Uiso 1 1 calc R . .
C4 C 0.4031(7) 0.1766(4) 0.3734(4) 0.0268(15) Uani 1 1 d . . .
C5 C 0.5168(7) 0.1378(4) 0.3458(4) 0.0270(15) Uani 1 1 d . . .
C6 C 0.5249(7) 0.0553(4) 0.3272(4) 0.0286(15) Uani 1 1 d . . .
H6 H 0.6009 0.0272 0.3076 0.034 Uiso 1 1 calc R . .
C7 C 0.4279(8) 0.0143(4) 0.3364(4) 0.0310(16) Uani 1 1 d . . .
C8 C 0.3177(7) 0.0545(5) 0.3644(4) 0.0290(15) Uani 1 1 d . . .
H8 H 0.2499 0.0261 0.3699 0.035 Uiso 1 1 calc R . .
C9 C 0.3023(6) 0.1361(4) 0.3851(4) 0.0271(15) Uani 1 1 d . . .
C10 C 0.6287(8) 0.1797(5) 0.3347(6) 0.044(2) Uani 1 1 d . . .
H10A H 0.6077 0.2364 0.3503 0.066 Uiso 1 1 calc R . .
H10B H 0.6706 0.1786 0.2816 0.066 Uiso 1 1 calc R . .
H10C H 0.6799 0.1510 0.3653 0.066 Uiso 1 1 calc R . .
C11 C 0.4432(9) -0.0763(5) 0.3175(5) 0.041(2) Uani 1 1 d . . .
H11A H 0.3653 -0.0964 0.3271 0.061 Uiso 1 1 calc R . .
H11B H 0.4908 -0.1075 0.3490 0.061 Uiso 1 1 calc R . .
H11C H 0.4834 -0.0829 0.2644 0.061 Uiso 1 1 calc R . .
C12 C 0.1819(7) 0.1770(5) 0.4190(5) 0.0394(19) Uani 1 1 d . . .
H12A H 0.1231 0.1385 0.4225 0.059 Uiso 1 1 calc R . .
H12B H 0.1638 0.2244 0.3874 0.059 Uiso 1 1 calc R . .
H12C H 0.1797 0.1950 0.4694 0.059 Uiso 1 1 calc R . .
C13 C 0.4591(6) 0.4662(4) 0.3745(4) 0.0213(13) Uani 1 1 d . . .
C14 C 0.3735(7) 0.5223(5) 0.3539(4) 0.0317(17) Uani 1 1 d . . .
C15 C 0.4063(8) 0.6019(5) 0.3332(5) 0.0370(18) Uani 1 1 d . . .
H15 H 0.3491 0.6425 0.3205 0.044 Uiso 1 1 calc R . .
C16 C 0.5183(9) 0.6229(5) 0.3306(5) 0.041(2) Uani 1 1 d . . .
C17 C 0.5983(8) 0.5650(5) 0.3527(4) 0.0376(19) Uani 1 1 d . . .
H17 H 0.6748 0.5795 0.3518 0.045 Uiso 1 1 calc R . .
C18 C 0.5729(7) 0.4855(5) 0.3766(4) 0.0293(16) Uani 1 1 d . . .
C19 C 0.2545(9) 0.5003(7) 0.3532(6) 0.052(2) Uani 1 1 d . . .
H19A H 0.2073 0.5482 0.3373 0.078 Uiso 1 1 calc R . .
H19B H 0.2149 0.4820 0.4037 0.078 Uiso 1 1 calc R . .
H19C H 0.2627 0.4563 0.3180 0.078 Uiso 1 1 calc R . .
C20 C 0.5520(15) 0.7076(6) 0.3069(9) 0.081(4) Uani 1 1 d . . .
H20A H 0.4848 0.7413 0.2936 0.122 Uiso 1 1 calc R . .
H20B H 0.6197 0.7044 0.2633 0.122 Uiso 1 1 calc R . .
H20C H 0.5735 0.7323 0.3485 0.122 Uiso 1 1 calc R . .
C21 C 0.6612(9) 0.4246(8) 0.4014(8) 0.064(3) Uani 1 1 d . . .
H21A H 0.7341 0.4496 0.3985 0.096 Uiso 1 1 calc R . .
H21B H 0.6787 0.3776 0.3687 0.096 Uiso 1 1 calc R . .
H21C H 0.6291 0.4066 0.4534 0.096 Uiso 1 1 calc R . .
C22 C 0.4293(6) 0.2502(4) 0.1257(4) 0.0237(14) Uani 1 1 d . . .
C23 C 0.2908(7) 0.2191(6) 0.0642(4) 0.0343(17) Uani 1 1 d . . .
H23A H 0.2565 0.2614 0.0328 0.041 Uiso 1 1 calc R . .
H23B H 0.2362 0.1765 0.0793 0.041 Uiso 1 1 calc R . .
C24 C 0.4122(7) 0.1826(6) 0.0224(5) 0.041(2) Uani 1 1 d . . .
H24A H 0.4182 0.1222 0.0245 0.049 Uiso 1 1 calc R . .
H24B H 0.4301 0.2018 -0.0309 0.049 Uiso 1 1 calc R . .
C25 C 0.2265(6) 0.3140(4) 0.1732(4) 0.0236(14) Uani 1 1 d . . .
C26 C 0.2300(7) 0.3977(5) 0.1532(4) 0.0302(16) Uani 1 1 d . . .
C27 C 0.1450(7) 0.4531(5) 0.1947(5) 0.0358(18) Uani 1 1 d . . .
H27 H 0.1489 0.5098 0.1836 0.043 Uiso 1 1 calc R . .
C28 C 0.0532(7) 0.4283(5) 0.2525(5) 0.0358(18) Uani 1 1 d . . .
C29 C 0.0495(7) 0.3453(5) 0.2693(5) 0.0375(19) Uani 1 1 d . . .
H29 H -0.0122 0.3280 0.3088 0.045 Uiso 1 1 calc R . .
C30 C 0.1341(7) 0.2867(5) 0.2296(4) 0.0300(16) Uani 1 1 d . . .
C31 C 0.3279(8) 0.4256(5) 0.0909(5) 0.042(2) Uani 1 1 d . . .
H31A H 0.3795 0.3780 0.0680 0.064 Uiso 1 1 calc R . .
H31B H 0.3743 0.4603 0.1114 0.064 Uiso 1 1 calc R . .
H31C H 0.2937 0.4567 0.0527 0.064 Uiso 1 1 calc R . .
C32 C -0.0344(9) 0.4901(7) 0.2973(6) 0.055(3) Uani 1 1 d . . .
H32A H -0.0184 0.5449 0.2770 0.082 Uiso 1 1 calc R . .
H32B H -0.0282 0.4855 0.3498 0.082 Uiso 1 1 calc R . .
H32C H -0.1144 0.4807 0.2947 0.082 Uiso 1 1 calc R . .
C33 C 0.1330(11) 0.1948(6) 0.2453(6) 0.056(3) Uani 1 1 d . . .
H33A H 0.2006 0.1656 0.2108 0.084 Uiso 1 1 calc R . .
H33B H 0.0592 0.1779 0.2378 0.084 Uiso 1 1 calc R . .
H33C H 0.1385 0.1819 0.2972 0.084 Uiso 1 1 calc R . .
C34 C 0.6186(6) 0.1908(4) 0.0460(4) 0.0252(14) Uani 1 1 d . . .
C35 C 0.6912(7) 0.2414(5) -0.0052(4) 0.0297(16) Uani 1 1 d . . .
C36 C 0.8110(7) 0.2160(5) -0.0263(4) 0.0330(17) Uani 1 1 d . . .
H36 H 0.8605 0.2484 -0.0621 0.040 Uiso 1 1 calc R . .
C37 C 0.8613(6) 0.1459(5) 0.0024(4) 0.0332(17) Uani 1 1 d . . .
C38 C 0.7871(7) 0.0967(5) 0.0556(4) 0.0338(17) Uani 1 1 d . . .
H38 H 0.8210 0.0490 0.0774 0.041 Uiso 1 1 calc R . .
C39 C 0.6643(6) 0.1182(5) 0.0758(4) 0.0265(15) Uani 1 1 d . . .
C40 C 0.6394(9) 0.3203(6) -0.0377(6) 0.046(2) Uani 1 1 d . . .
H40A H 0.5537 0.3283 -0.0167 0.068 Uiso 1 1 calc R . .
H40B H 0.6552 0.3170 -0.0925 0.068 Uiso 1 1 calc R . .
H40C H 0.6760 0.3663 -0.0249 0.068 Uiso 1 1 calc R . .
C41 C 0.9916(8) 0.1203(8) -0.0206(6) 0.053(3) Uani 1 1 d . . .
H41A H 1.0105 0.0692 0.0060 0.080 Uiso 1 1 calc R . .
H41B H 1.0347 0.1629 -0.0081 0.080 Uiso 1 1 calc R . .
H41C H 1.0148 0.1121 -0.0750 0.080 Uiso 1 1 calc R . .
C42 C 0.5846(7) 0.0670(6) 0.1297(5) 0.0399(19) Uani 1 1 d . . .
H42A H 0.5027 0.0924 0.1375 0.060 Uiso 1 1 calc R . .
H42B H 0.6079 0.0623 0.1778 0.060 Uiso 1 1 calc R . .
H42C H 0.5907 0.0125 0.1095 0.060 Uiso 1 1 calc R . .
C43 C 1.1009(6) 0.8690(4) 0.2370(4) 0.0215(13) Uani 1 1 d . . .
C44 C 1.0895(6) 0.9397(4) 0.1922(4) 0.0239(14) Uani 1 1 d . . .
C45 C 1.1818(7) 0.9694(5) 0.1396(4) 0.0294(16) Uani 1 1 d . . .
C46 C 1.2930(6) 0.9259(5) 0.1284(4) 0.0265(15) Uani 1 1 d . . .
C47 C 1.3100(6) 0.8576(5) 0.1692(4) 0.0271(15) Uani 1 1 d . . .
C48 C 1.2143(6) 0.8303(4) 0.2228(4) 0.0234(14) Uani 1 1 d . . .
C49 C 1.0135(5) 0.7723(4) 0.3618(4) 0.0192(13) Uani 1 1 d . . .
C50 C 0.9559(6) 0.7024(4) 0.3880(4) 0.0225(14) Uani 1 1 d . . .
C51 C 0.9822(7) 0.6496(5) 0.4446(4) 0.0301(16) Uani 1 1 d . . .
C52 C 1.0713(8) 0.6650(5) 0.4795(4) 0.039(2) Uani 1 1 d . . .
C53 C 1.1282(7) 0.7342(5) 0.4568(4) 0.0307(16) Uani 1 1 d . . .
C54 C 1.0968(6) 0.7861(4) 0.4013(4) 0.0253(14) Uani 1 1 d . . .
C55 C 0.8978(5) 0.9129(4) 0.3495(4) 0.0201(13) Uani 1 1 d . . .
C56 C 0.7840(6) 0.9023(4) 0.3875(3) 0.0206(13) Uani 1 1 d . . .
C57 C 0.7080(6) 0.9572(5) 0.4370(4) 0.0248(14) Uani 1 1 d . . .
C58 C 0.7484(7) 1.0280(4) 0.4503(4) 0.0291(16) Uani 1 1 d . . .
C59 C 0.8625(7) 1.0422(5) 0.4143(4) 0.0304(16) Uani 1 1 d . . .
C60 C 0.9352(6) 0.9852(4) 0.3664(4) 0.0234(14) Uani 1 1 d . . .
C61 C 0.9133(6) 0.8011(4) 0.2386(3) 0.0200(13) Uani 1 1 d . . .
C62 C 0.8179(6) 0.8388(4) 0.2147(4) 0.0256(15) Uani 1 1 d . . .
C63 C 0.7680(7) 0.8041(5) 0.1635(4) 0.0339(18) Uani 1 1 d . . .
C64 C 0.8167(8) 0.7270(5) 0.1344(4) 0.0337(17) Uani 1 1 d . . .
C65 C 0.9119(8) 0.6898(5) 0.1562(4) 0.0357(18) Uani 1 1 d . . .
C66 C 0.9608(6) 0.7270(4) 0.2062(4) 0.0241(14) Uani 1 1 d . . .
N1 N 0.4705(5) 0.3331(3) 0.2802(3) 0.0228(12) Uani 1 1 d . . .
N2 N 0.4265(5) 0.2871(3) 0.2409(3) 0.0188(11) Uani 1 1 d . . .
N3 N 0.4871(5) 0.2850(4) 0.1710(3) 0.0225(12) Uani 1 1 d . . .
N4 N 0.4311(6) 0.3859(4) 0.3993(3) 0.0289(14) Uani 1 1 d . . .
N5 N 0.3880(6) 0.2585(4) 0.3966(3) 0.0277(13) Uani 1 1 d . . .
N6 N 0.3133(5) 0.2551(4) 0.1306(3) 0.0218(12) Uani 1 1 d . . .
N7 N 0.4932(6) 0.2130(4) 0.0637(3) 0.0271(13) Uani 1 1 d . . .
B1 B 0.9815(6) 0.8394(5) 0.2965(4) 0.0196(14) Uani 1 1 d . . .
F1 F 0.9811(4) 0.9828(3) 0.1986(2) 0.0342(11) Uani 1 1 d . . .
F2 F 1.1640(5) 1.0368(3) 0.0978(3) 0.0420(12) Uani 1 1 d . . .
F3 F 1.3847(4) 0.9563(3) 0.0768(3) 0.0445(13) Uani 1 1 d . . .
F4 F 1.4174(4) 0.8144(3) 0.1598(3) 0.0388(12) Uani 1 1 d . . .
F5 F 1.2399(3) 0.7597(3) 0.2596(2) 0.0301(10) Uani 1 1 d . . .
F6 F 0.8694(4) 0.6814(2) 0.3576(2) 0.0282(10) Uani 1 1 d . . .
F7 F 0.9255(5) 0.5845(3) 0.4669(3) 0.0436(13) Uani 1 1 d . . .
F8 F 1.0990(6) 0.6149(3) 0.5334(3) 0.0587(16) Uani 1 1 d . . .
F9 F 1.2158(5) 0.7482(3) 0.4890(3) 0.0466(13) Uani 1 1 d . . .
F10 F 1.1545(4) 0.8525(3) 0.3851(3) 0.0345(11) Uani 1 1 d . . .
F11 F 0.7379(3) 0.8328(2) 0.3783(2) 0.0269(9) Uani 1 1 d . . .
F12 F 0.5989(4) 0.9411(3) 0.4699(2) 0.0330(10) Uani 1 1 d . . .
F13 F 0.6796(4) 1.0827(3) 0.4971(3) 0.0432(12) Uani 1 1 d . . .
F14 F 0.9048(5) 1.1117(3) 0.4276(3) 0.0513(15) Uani 1 1 d . . .
F15 F 1.0456(4) 1.0056(3) 0.3354(3) 0.0373(11) Uani 1 1 d . . .
F16 F 0.7654(4) 0.9123(3) 0.2372(2) 0.0307(10) Uani 1 1 d . . .
F17 F 0.6743(4) 0.8426(4) 0.1422(3) 0.0454(13) Uani 1 1 d . . .
F18 F 0.7659(7) 0.6931(4) 0.0869(3) 0.0640(18) Uani 1 1 d . . .
F19 F 0.9631(6) 0.6164(3) 0.1287(3) 0.0559(16) Uani 1 1 d . . .
F20 F 1.0579(4) 0.6857(3) 0.2229(2) 0.0323(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.323(9) . ?
C1 N1 1.355(8) . ?
C1 N5 1.364(8) . ?
C2 N4 1.473(8) . ?
C2 C3 1.506(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N5 1.498(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.390(10) . ?
C4 C5 1.396(11) . ?
C4 N5 1.418(10) . ?
C5 C6 1.410(10) . ?
C5 C10 1.518(11) . ?
C6 C7 1.361(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(11) . ?
C7 C11 1.533(10) . ?
C8 C9 1.399(10) . ?
C8 H8 0.9500 . ?
C9 C12 1.493(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.387(10) . ?
C13 C18 1.416(10) . ?
C13 N4 1.427(8) . ?
C14 C15 1.417(11) . ?
C14 C19 1.484(14) . ?
C15 C16 1.385(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(14) . ?
C16 C20 1.509(11) . ?
C17 C18 1.402(11) . ?
C17 H17 0.9500 . ?
C18 C21 1.488(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N6 1.332(9) . ?
C22 N7 1.337(9) . ?
C22 N3 1.376(9) . ?
C23 N6 1.476(10) . ?
C23 C24 1.514(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N7 1.492(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.403(9) . ?
C25 C26 1.412(10) . ?
C25 N6 1.434(9) . ?
C26 C27 1.379(11) . ?
C26 C31 1.506(10) . ?
C27 C28 1.398(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(12) . ?
C28 C32 1.486(12) . ?
C29 C30 1.396(11) . ?
C29 H29 0.9500 . ?
C30 C33 1.529(12) . ?
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 1.391(10) . ?
C34 C35 1.412(10) . ?
C34 N7 1.432(10) . ?
C35 C36 1.382(11) . ?
C35 C40 1.522(12) . ?
C36 C37 1.372(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.427(10) . ?
C37 C41 1.496(11) . ?
C38 C39 1.402(11) . ?
C38 H38 0.9500 . ?
C39 C42 1.487(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.374(9) . ?
C43 C44 1.400(9) . ?
C43 B1 1.659(9) . ?
C44 F1 1.361(8) . ?
C44 C45 1.382(9) . ?
C45 F2 1.341(9) . ?
C45 C46 1.384(11) . ?
C46 C47 1.340(11) . ?
C46 F3 1.372(7) . ?
C47 F4 1.347(9) . ?
C47 C48 1.401(9) . ?
C48 F5 1.352(8) . ?
C49 C54 1.391(10) . ?
C49 C50 1.409(9) . ?
C49 B1 1.663(9) . ?
C50 F6 1.354(9) . ?
C50 C51 1.386(9) . ?
C51 F7 1.324(9) . ?
C51 C52 1.400(13) . ?
C52 F8 1.327(8) . ?
C52 C53 1.385(13) . ?
C53 F9 1.348(9) . ?
C53 C54 1.382(10) . ?
C54 F10 1.337(8) . ?
C55 C56 1.372(9) . ?
C55 C60 1.395(10) . ?
C55 B1 1.663(10) . ?
C56 F11 1.360(8) . ?
C56 C57 1.396(10) . ?
C57 F12 1.326(8) . ?
C57 C58 1.367(11) . ?
C58 F13 1.334(8) . ?
C58 C59 1.380(10) . ?
C59 F14 1.359(9) . ?
C59 C60 1.386(10) . ?
C60 F15 1.355(8) . ?
C61 C62 1.367(10) . ?
C61 C66 1.385(10) . ?
C61 B1 1.662(10) . ?
C62 F16 1.332(9) . ?
C62 C63 1.398(11) . ?
C63 F17 1.331(9) . ?
C63 C64 1.408(12) . ?
C64 C65 1.342(12) . ?
C64 F18 1.344(9) . ?
C65 F19 1.353(10) . ?
C65 C66 1.394(11) . ?
C66 F20 1.346(8) . ?
N1 N2 1.301(8) . ?
N2 N3 1.307(7) . ?

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
N4 C1 N1 119.8(6) . . ?
N4 C1 N5 111.8(6) . . ?
N1 C1 N5 128.4(6) . . ?
N4 C2 C3 103.6(6) . . ?
N4 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
N4 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N5 C3 C2 103.3(6) . . ?
N5 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
N5 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C9 C4 C5 122.5(7) . . ?
C9 C4 N5 117.4(7) . . ?
C5 C4 N5 119.8(6) . . ?
C4 C5 C6 116.5(7) . . ?
C4 C5 C10 123.7(7) . . ?
C6 C5 C10 119.8(7) . . ?
C7 C6 C5 122.5(7) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 C11 119.8(7) . . ?
C8 C7 C11 121.0(7) . . ?
C7 C8 C9 121.8(7) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.4(7) . . ?
C4 C9 C12 121.9(7) . . ?
C8 C9 C12 120.6(7) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.4(6) . . ?
C14 C13 N4 119.6(7) . . ?
C18 C13 N4 116.9(6) . . ?
C13 C14 C15 116.2(7) . . ?
C13 C14 C19 122.0(7) . . ?
C15 C14 C19 121.8(8) . . ?
C16 C15 C14 122.8(8) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C15 118.0(7) . . ?
C17 C16 C20 120.0(10) . . ?
C15 C16 C20 121.9(10) . . ?
C16 C17 C18 123.3(8) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C13 116.1(7) . . ?
C17 C18 C21 121.9(8) . . ?
C13 C18 C21 122.0(7) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 N7 112.5(6) . . ?
N6 C22 N3 128.2(6) . . ?
N7 C22 N3 118.9(6) . . ?
N6 C23 C24 103.8(6) . . ?
N6 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
N6 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
N7 C24 C23 103.3(6) . . ?
N7 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N7 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C30 C25 C26 121.3(6) . . ?
C30 C25 N6 119.1(6) . . ?
C26 C25 N6 119.3(6) . . ?
C27 C26 C25 118.2(7) . . ?
C27 C26 C31 121.1(7) . . ?
C25 C26 C31 120.6(7) . . ?
C26 C27 C28 121.9(7) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 118.6(7) . . ?
C29 C28 C32 121.1(8) . . ?
C27 C28 C32 120.2(8) . . ?
C28 C29 C30 121.8(7) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 118.0(7) . . ?
C29 C30 C33 123.7(7) . . ?
C25 C30 C33 118.3(7) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 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 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 122.2(7) . . ?
C39 C34 N7 119.4(6) . . ?
C35 C34 N7 118.3(7) . . ?
C36 C35 C34 117.9(7) . . ?
C36 C35 C40 120.7(7) . . ?
C34 C35 C40 121.4(7) . . ?
C37 C36 C35 122.5(7) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C38 118.9(7) . . ?
C36 C37 C41 121.5(7) . . ?
C38 C37 C41 119.7(8) . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C34 C39 C38 118.1(7) . . ?
C34 C39 C42 120.3(7) . . ?
C38 C39 C42 121.5(7) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 113.1(6) . . ?
C48 C43 B1 127.7(6) . . ?
C44 C43 B1 119.1(6) . . ?
F1 C44 C45 116.2(6) . . ?
F1 C44 C43 119.5(6) . . ?
C45 C44 C43 124.3(6) . . ?
F2 C45 C44 121.1(7) . . ?
F2 C45 C46 120.2(6) . . ?
C44 C45 C46 118.6(7) . . ?
C47 C46 F3 121.6(6) . . ?
C47 C46 C45 120.0(6) . . ?
F3 C46 C45 118.3(7) . . ?
C46 C47 F4 121.3(6) . . ?
C46 C47 C48 119.5(6) . . ?
F4 C47 C48 119.2(7) . . ?
F5 C48 C43 120.7(5) . . ?
F5 C48 C47 114.9(6) . . ?
C43 C48 C47 124.4(7) . . ?
C54 C49 C50 113.1(6) . . ?
C54 C49 B1 120.6(6) . . ?
C50 C49 B1 126.0(6) . . ?
F6 C50 C51 114.7(6) . . ?
F6 C50 C49 121.0(6) . . ?
C51 C50 C49 124.3(7) . . ?
F7 C51 C50 121.8(7) . . ?
F7 C51 C52 118.7(6) . . ?
C50 C51 C52 119.5(7) . . ?
F8 C52 C53 121.2(8) . . ?
F8 C52 C51 120.7(8) . . ?
C53 C52 C51 118.1(6) . . ?
F9 C53 C54 121.5(7) . . ?
F9 C53 C52 118.3(6) . . ?
C54 C53 C52 120.2(7) . . ?
F10 C54 C53 115.5(7) . . ?
F10 C54 C49 119.9(6) . . ?
C53 C54 C49 124.6(7) . . ?
C56 C55 C60 113.2(6) . . ?
C56 C55 B1 120.6(6) . . ?
C60 C55 B1 125.9(6) . . ?
F11 C56 C55 119.3(6) . . ?
F11 C56 C57 114.9(6) . . ?
C55 C56 C57 125.8(7) . . ?
F12 C57 C58 120.9(6) . . ?
F12 C57 C56 120.6(7) . . ?
C58 C57 C56 118.5(6) . . ?
F13 C58 C57 121.0(7) . . ?
F13 C58 C59 120.3(7) . . ?
C57 C58 C59 118.7(6) . . ?
F14 C59 C58 119.5(6) . . ?
F14 C59 C60 119.8(6) . . ?
C58 C59 C60 120.7(7) . . ?
F15 C60 C59 115.1(6) . . ?
F15 C60 C55 121.8(6) . . ?
C59 C60 C55 123.1(6) . . ?
C62 C61 C66 115.2(6) . . ?
C62 C61 B1 126.0(6) . . ?
C66 C61 B1 118.6(6) . . ?
F16 C62 C61 123.0(6) . . ?
F16 C62 C63 114.2(7) . . ?
C61 C62 C63 122.8(7) . . ?
F17 C63 C62 120.9(8) . . ?
F17 C63 C64 119.4(7) . . ?
C62 C63 C64 119.8(7) . . ?
C65 C64 F18 122.5(8) . . ?
C65 C64 C63 118.2(7) . . ?
F18 C64 C63 119.3(7) . . ?
C64 C65 F19 120.4(7) . . ?
C64 C65 C66 120.4(7) . . ?
F19 C65 C66 119.2(7) . . ?
F20 C66 C61 120.7(6) . . ?
F20 C66 C65 115.8(7) . . ?
C61 C66 C65 123.5(7) . . ?
N2 N1 C1 114.8(5) . . ?
N1 N2 N3 111.2(5) . . ?
N2 N3 C22 111.8(5) . . ?
C1 N4 C13 126.0(5) . . ?
C1 N4 C2 110.9(6) . . ?
C13 N4 C2 122.7(6) . . ?
C1 N5 C4 127.8(6) . . ?
C1 N5 C3 108.3(6) . . ?
C4 N5 C3 118.2(6) . . ?
C22 N6 C25 124.9(6) . . ?
C22 N6 C23 110.2(6) . . ?
C25 N6 C23 120.1(6) . . ?
C22 N7 C34 126.0(6) . . ?
C22 N7 C24 109.5(6) . . ?
C34 N7 C24 123.4(6) . . ?
C43 B1 C61 101.6(5) . . ?
C43 B1 C55 114.8(5) . . ?
C61 B1 C55 113.5(5) . . ?
C43 B1 C49 113.0(5) . . ?
C61 B1 C49 113.3(5) . . ?
C55 B1 C49 101.2(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
N4 C2 C3 N5 -14.0(10) . . . . ?
C9 C4 C5 C6 2.3(10) . . . . ?
N5 C4 C5 C6 177.1(6) . . . . ?
C9 C4 C5 C10 -178.1(7) . . . . ?
N5 C4 C5 C10 -3.3(10) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
C10 C5 C6 C7 179.5(7) . . . . ?
C5 C6 C7 C8 0.3(11) . . . . ?
C5 C6 C7 C11 -178.0(7) . . . . ?
C6 C7 C8 C9 -1.1(11) . . . . ?
C11 C7 C8 C9 177.1(7) . . . . ?
C5 C4 C9 C8 -3.1(10) . . . . ?
N5 C4 C9 C8 -178.0(6) . . . . ?
C5 C4 C9 C12 176.2(7) . . . . ?
N5 C4 C9 C12 1.3(10) . . . . ?
C7 C8 C9 C4 2.5(11) . . . . ?
C7 C8 C9 C12 -176.9(7) . . . . ?
C18 C13 C14 C15 1.1(11) . . . . ?
N4 C13 C14 C15 177.2(6) . . . . ?
C18 C13 C14 C19 -179.3(8) . . . . ?
N4 C13 C14 C19 -3.2(11) . . . . ?
C13 C14 C15 C16 2.2(12) . . . . ?
C19 C14 C15 C16 -177.4(9) . . . . ?
C14 C15 C16 C17 -3.2(13) . . . . ?
C14 C15 C16 C20 178.8(9) . . . . ?
C15 C16 C17 C18 1.0(13) . . . . ?
C20 C16 C17 C18 178.9(9) . . . . ?
C16 C17 C18 C13 2.1(12) . . . . ?
C16 C17 C18 C21 -178.9(10) . . . . ?
C14 C13 C18 C17 -3.1(11) . . . . ?
N4 C13 C18 C17 -179.4(6) . . . . ?
C14 C13 C18 C21 177.8(9) . . . . ?
N4 C13 C18 C21 1.6(12) . . . . ?
N6 C23 C24 N7 -8.4(9) . . . . ?
C30 C25 C26 C27 5.0(12) . . . . ?
N6 C25 C26 C27 179.5(7) . . . . ?
C30 C25 C26 C31 -178.1(8) . . . . ?
N6 C25 C26 C31 -3.6(11) . . . . ?
C25 C26 C27 C28 -3.4(13) . . . . ?
C31 C26 C27 C28 179.7(9) . . . . ?
C26 C27 C28 C29 1.2(13) . . . . ?
C26 C27 C28 C32 178.1(9) . . . . ?
C27 C28 C29 C30 -0.5(13) . . . . ?
C32 C28 C29 C30 -177.4(9) . . . . ?
C28 C29 C30 C25 2.1(13) . . . . ?
C28 C29 C30 C33 -179.2(9) . . . . ?
C26 C25 C30 C29 -4.3(12) . . . . ?
N6 C25 C30 C29 -178.9(7) . . . . ?
C26 C25 C30 C33 176.9(8) . . . . ?
N6 C25 C30 C33 2.3(11) . . . . ?
C39 C34 C35 C36 0.8(11) . . . . ?
N7 C34 C35 C36 -175.1(7) . . . . ?
C39 C34 C35 C40 179.4(8) . . . . ?
N7 C34 C35 C40 3.5(11) . . . . ?
C34 C35 C36 C37 -2.3(12) . . . . ?
C40 C35 C36 C37 179.1(8) . . . . ?
C35 C36 C37 C38 0.7(13) . . . . ?
C35 C36 C37 C41 -179.2(8) . . . . ?
C36 C37 C38 C39 2.4(12) . . . . ?
C41 C37 C38 C39 -177.7(9) . . . . ?
C35 C34 C39 C38 2.1(11) . . . . ?
N7 C34 C39 C38 178.0(7) . . . . ?
C35 C34 C39 C42 179.8(7) . . . . ?
N7 C34 C39 C42 -4.4(11) . . . . ?
C37 C38 C39 C34 -3.7(12) . . . . ?
C37 C38 C39 C42 178.7(8) . . . . ?
C48 C43 C44 F1 178.0(6) . . . . ?
B1 C43 C44 F1 0.3(10) . . . . ?
C48 C43 C44 C45 -0.9(11) . . . . ?
B1 C43 C44 C45 -178.6(7) . . . . ?
F1 C44 C45 F2 0.0(11) . . . . ?
C43 C44 C45 F2 178.9(7) . . . . ?
F1 C44 C45 C46 -177.2(7) . . . . ?
C43 C44 C45 C46 1.7(12) . . . . ?
F2 C45 C46 C47 -178.5(7) . . . . ?
C44 C45 C46 C47 -1.4(11) . . . . ?
F2 C45 C46 F3 3.7(11) . . . . ?
C44 C45 C46 F3 -179.2(6) . . . . ?
F3 C46 C47 F4 -1.9(11) . . . . ?
C45 C46 C47 F4 -179.6(7) . . . . ?
F3 C46 C47 C48 178.0(6) . . . . ?
C45 C46 C47 C48 0.4(11) . . . . ?
C44 C43 C48 F5 -177.9(6) . . . . ?
B1 C43 C48 F5 -0.5(11) . . . . ?
C44 C43 C48 C47 -0.2(11) . . . . ?
B1 C43 C48 C47 177.2(7) . . . . ?
C46 C47 C48 F5 178.3(6) . . . . ?
F4 C47 C48 F5 -1.8(10) . . . . ?
C46 C47 C48 C43 0.5(11) . . . . ?
F4 C47 C48 C43 -179.6(7) . . . . ?
C54 C49 C50 F6 177.8(6) . . . . ?
B1 C49 C50 F6 3.5(10) . . . . ?
C54 C49 C50 C51 -3.1(10) . . . . ?
B1 C49 C50 C51 -177.5(6) . . . . ?
F6 C50 C51 F7 -0.7(10) . . . . ?
C49 C50 C51 F7 -179.8(6) . . . . ?
F6 C50 C51 C52 179.3(6) . . . . ?
C49 C50 C51 C52 0.2(11) . . . . ?
F7 C51 C52 F8 0.6(11) . . . . ?
C50 C51 C52 F8 -179.4(7) . . . . ?
F7 C51 C52 C53 -178.6(7) . . . . ?
C50 C51 C52 C53 1.5(11) . . . . ?
F8 C52 C53 F9 2.3(12) . . . . ?
C51 C52 C53 F9 -178.5(7) . . . . ?
F8 C52 C53 C54 -179.1(7) . . . . ?
C51 C52 C53 C54 0.1(12) . . . . ?
F9 C53 C54 F10 -3.3(11) . . . . ?
C52 C53 C54 F10 178.1(7) . . . . ?
F9 C53 C54 C49 175.1(7) . . . . ?
C52 C53 C54 C49 -3.5(12) . . . . ?
C50 C49 C54 F10 -176.8(6) . . . . ?
B1 C49 C54 F10 -2.2(10) . . . . ?
C50 C49 C54 C53 4.8(10) . . . . ?
B1 C49 C54 C53 179.5(7) . . . . ?
C60 C55 C56 F11 -177.6(6) . . . . ?
B1 C55 C56 F11 -3.6(9) . . . . ?
C60 C55 C56 C57 1.9(10) . . . . ?
B1 C55 C56 C57 176.0(6) . . . . ?
F11 C56 C57 F12 -1.4(9) . . . . ?
C55 C56 C57 F12 179.1(6) . . . . ?
F11 C56 C57 C58 178.9(6) . . . . ?
C55 C56 C57 C58 -0.7(10) . . . . ?
F12 C57 C58 F13 0.3(11) . . . . ?
C56 C57 C58 F13 -179.9(6) . . . . ?
F12 C57 C58 C59 -179.6(7) . . . . ?
C56 C57 C58 C59 0.1(11) . . . . ?
F13 C58 C59 F14 0.8(12) . . . . ?
C57 C58 C59 F14 -179.2(7) . . . . ?
F13 C58 C59 C60 179.1(7) . . . . ?
C57 C58 C59 C60 -0.9(12) . . . . ?
F14 C59 C60 F15 -0.8(11) . . . . ?
C58 C59 C60 F15 -179.0(7) . . . . ?
F14 C59 C60 C55 -179.4(7) . . . . ?
C58 C59 C60 C55 2.4(12) . . . . ?
C56 C55 C60 F15 178.8(6) . . . . ?
B1 C55 C60 F15 5.1(10) . . . . ?
C56 C55 C60 C59 -2.7(10) . . . . ?
B1 C55 C60 C59 -176.4(6) . . . . ?
C66 C61 C62 F16 -176.4(5) . . . . ?
B1 C61 C62 F16 -1.6(10) . . . . ?
C66 C61 C62 C63 2.5(9) . . . . ?
B1 C61 C62 C63 177.4(6) . . . . ?
F16 C62 C63 F17 -1.6(9) . . . . ?
C61 C62 C63 F17 179.3(6) . . . . ?
F16 C62 C63 C64 179.0(6) . . . . ?
C61 C62 C63 C64 0.0(10) . . . . ?
F17 C63 C64 C65 179.3(7) . . . . ?
C62 C63 C64 C65 -1.3(11) . . . . ?
F17 C63 C64 F18 -1.3(11) . . . . ?
C62 C63 C64 F18 178.1(7) . . . . ?
F18 C64 C65 F19 1.9(12) . . . . ?
C63 C64 C65 F19 -178.8(7) . . . . ?
F18 C64 C65 C66 -179.3(7) . . . . ?
C63 C64 C65 C66 0.0(11) . . . . ?
C62 C61 C66 F20 177.3(6) . . . . ?
B1 C61 C66 F20 2.0(8) . . . . ?
C62 C61 C66 C65 -3.9(9) . . . . ?
B1 C61 C66 C65 -179.2(6) . . . . ?
C64 C65 C66 F20 -178.4(7) . . . . ?
F19 C65 C66 F20 0.4(10) . . . . ?
C64 C65 C66 C61 2.8(11) . . . . ?
F19 C65 C66 C61 -178.5(6) . . . . ?
N4 C1 N1 N2 -155.1(6) . . . . ?
N5 C1 N1 N2 27.6(10) . . . . ?
C1 N1 N2 N3 -166.6(6) . . . . ?
N1 N2 N3 C22 -168.2(5) . . . . ?
N6 C22 N3 N2 35.0(9) . . . . ?
N7 C22 N3 N2 -152.6(6) . . . . ?
N1 C1 N4 C13 8.4(11) . . . . ?
N5 C1 N4 C13 -173.9(7) . . . . ?
N1 C1 N4 C2 -178.6(7) . . . . ?
N5 C1 N4 C2 -0.9(9) . . . . ?
C14 C13 N4 C1 80.4(9) . . . . ?
C18 C13 N4 C1 -103.2(9) . . . . ?
C14 C13 N4 C2 -91.8(9) . . . . ?
C18 C13 N4 C2 84.5(9) . . . . ?
C3 C2 N4 C1 9.9(10) . . . . ?
C3 C2 N4 C13 -176.9(8) . . . . ?
N4 C1 N5 C4 -161.0(7) . . . . ?
N1 C1 N5 C4 16.5(12) . . . . ?
N4 C1 N5 C3 -8.8(9) . . . . ?
N1 C1 N5 C3 168.7(8) . . . . ?
C9 C4 N5 C1 -129.4(8) . . . . ?
C5 C4 N5 C1 55.6(10) . . . . ?
C9 C4 N5 C3 80.7(9) . . . . ?
C5 C4 N5 C3 -94.3(9) . . . . ?
C2 C3 N5 C1 14.3(10) . . . . ?
C2 C3 N5 C4 169.5(7) . . . . ?
N7 C22 N6 C25 -156.7(6) . . . . ?
N3 C22 N6 C25 16.2(10) . . . . ?
N7 C22 N6 C23 -1.3(8) . . . . ?
N3 C22 N6 C23 171.5(7) . . . . ?
C30 C25 N6 C22 -121.9(8) . . . . ?
C26 C25 N6 C22 63.4(9) . . . . ?
C30 C25 N6 C23 85.0(9) . . . . ?
C26 C25 N6 C23 -89.7(9) . . . . ?
C24 C23 N6 C22 6.4(9) . . . . ?
C24 C23 N6 C25 163.1(6) . . . . ?
N6 C22 N7 C34 -173.1(6) . . . . ?
N3 C22 N7 C34 13.3(10) . . . . ?
N6 C22 N7 C24 -4.5(9) . . . . ?
N3 C22 N7 C24 -178.1(6) . . . . ?
C39 C34 N7 C22 83.2(9) . . . . ?
C35 C34 N7 C22 -100.9(8) . . . . ?
C39 C34 N7 C24 -83.9(9) . . . . ?
C35 C34 N7 C24 92.1(9) . . . . ?
C23 C24 N7 C22 8.1(9) . . . . ?
C23 C24 N7 C34 177.1(7) . . . . ?
C48 C43 B1 C61 -102.4(8) . . . . ?
C44 C43 B1 C61 74.9(7) . . . . ?
C48 C43 B1 C55 134.8(7) . . . . ?
C44 C43 B1 C55 -48.0(8) . . . . ?
C48 C43 B1 C49 19.4(10) . . . . ?
C44 C43 B1 C49 -163.3(6) . . . . ?
C62 C61 B1 C43 -102.1(7) . . . . ?
C66 C61 B1 C43 72.6(6) . . . . ?
C62 C61 B1 C55 21.6(8) . . . . ?
C66 C61 B1 C55 -163.7(5) . . . . ?
C62 C61 B1 C49 136.3(6) . . . . ?
C66 C61 B1 C49 -49.0(7) . . . . ?
C56 C55 B1 C43 164.4(6) . . . . ?
C60 C55 B1 C43 -22.3(9) . . . . ?
C56 C55 B1 C61 48.2(8) . . . . ?
C60 C55 B1 C61 -138.6(6) . . . . ?
C56 C55 B1 C49 -73.6(7) . . . . ?
C60 C55 B1 C49 99.7(7) . . . . ?
C54 C49 B1 C43 47.6(8) . . . . ?
C50 C49 B1 C43 -138.4(7) . . . . ?
C54 C49 B1 C61 162.6(6) . . . . ?
C50 C49 B1 C61 -23.5(9) . . . . ?
C54 C49 B1 C55 -75.6(7) . . . . ?
C50 C49 B1 C55 98.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         9.369
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.348
####################################################################### 
# 
# 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_dw024_0m
_database_code_depnum_ccdc_archive 'CCDC 1403535'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C18 H15 N3 P'
_chemical_formula_sum            'C42 H15 B F20 N3 P'
_chemical_formula_weight         983.35

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.2260(4)
_cell_length_b                   23.2442(6)
_cell_length_c                   14.1160(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0890(10)
_cell_angle_gamma                90.00
_cell_volume                     3834.42(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      5.525
_cell_measurement_theta_max      54.924

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34934
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8786
_reflns_number_gt                6427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_cell_refinement       
'Bruker SMART. Area-Detector Software Package. (Siemens Industrial Automation, 1993, Inc.: Madison, WI)'
_computing_data_reduction        
'Bruker SAINT. Area-Detector Integration Software. (Siemens Industrial Automation, 1995, Inc.: Madison, WI)'
_computing_structure_solution    
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_structure_refinement  
'SHELX-97. Programs for Crystal Structure Analysis. (G. M. Sheldrick, 1997, Release 97-2, University of Gttingen, Germany)'
_computing_molecular_graphics    
'Ortep for Windows (L. J. Farrugia, J. Appl. Cryst. 1997, 30, 565)'
_computing_publication_material  
'WinGX v1.70.01 (L. J. Farrugia, J. Appl. Cryst. 1999, 32, 837)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+1.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8786
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54871(14) 0.27108(7) 0.98366(13) 0.0248(4) Uani 1 1 d . . .
C2 C 0.57343(16) 0.22312(7) 1.04584(15) 0.0341(4) Uani 1 1 d . . .
H2 H 0.5771 0.2265 1.1138 0.041 Uiso 1 1 calc R . .
C3 C 0.59244(18) 0.17071(8) 1.00746(18) 0.0426(5) Uani 1 1 d . . .
H3 H 0.6087 0.1377 1.0490 0.051 Uiso 1 1 calc R . .
C4 C 0.58782(17) 0.16612(8) 0.90880(18) 0.0431(5) Uani 1 1 d . . .
H4 H 0.6014 0.1300 0.8830 0.052 Uiso 1 1 calc R . .
C5 C 0.56362(16) 0.21359(8) 0.84740(16) 0.0374(5) Uani 1 1 d . . .
H5 H 0.5603 0.2099 0.7796 0.045 Uiso 1 1 calc R . .
C6 C 0.54427(15) 0.26640(8) 0.88444(14) 0.0294(4) Uani 1 1 d . . .
H6 H 0.5281 0.2992 0.8425 0.035 Uiso 1 1 calc R . .
C7 C 0.46068(16) 0.33263(7) 1.12785(14) 0.0277(4) Uani 1 1 d . . .
C8 C 0.49746(18) 0.36518(8) 1.21434(15) 0.0358(5) Uani 1 1 d . . .
H8 H 0.5654 0.3875 1.2274 0.043 Uiso 1 1 calc R . .
C9 C 0.4341(2) 0.36473(8) 1.28095(17) 0.0477(6) Uani 1 1 d . . .
H9 H 0.4587 0.3866 1.3402 0.057 Uiso 1 1 calc R . .
C10 C 0.3352(2) 0.33243(9) 1.26133(19) 0.0518(6) Uani 1 1 d . . .
H10 H 0.2914 0.3329 1.3068 0.062 Uiso 1 1 calc R . .
C11 C 0.29940(19) 0.29962(8) 1.17687(18) 0.0451(5) Uani 1 1 d . . .
H11 H 0.2319 0.2771 1.1648 0.054 Uiso 1 1 calc R . .
C12 C 0.36183(17) 0.29943(8) 1.10922(16) 0.0349(5) Uani 1 1 d . . .
H12 H 0.3374 0.2768 1.0507 0.042 Uiso 1 1 calc R . .
C13 C 0.45555(14) 0.38704(7) 0.93990(13) 0.0249(4) Uani 1 1 d . . .
C14 C 0.34500(16) 0.37179(9) 0.88417(16) 0.0420(5) Uani 1 1 d . . .
H14 H 0.3136 0.3358 0.8949 0.050 Uiso 1 1 calc R . .
C15 C 0.28171(19) 0.40911(11) 0.81361(17) 0.0512(6) Uani 1 1 d . . .
H15 H 0.2065 0.3989 0.7751 0.061 Uiso 1 1 calc R . .
C16 C 0.3273(2) 0.46113(10) 0.79889(16) 0.0483(6) Uani 1 1 d . . .
H16 H 0.2826 0.4873 0.7514 0.058 Uiso 1 1 calc R . .
C17 C 0.4367(2) 0.47577(8) 0.85194(16) 0.0455(6) Uani 1 1 d . . .
H17 H 0.4677 0.5115 0.8398 0.055 Uiso 1 1 calc R . .
C18 C 0.50242(17) 0.43878(7) 0.92333(14) 0.0320(4) Uani 1 1 d . . .
H18 H 0.5783 0.4489 0.9602 0.038 Uiso 1 1 calc R . .
C19 C 0.81950(13) 0.42190(6) 0.60201(12) 0.0176(3) Uani 1 1 d . . .
C20 C 0.79637(14) 0.37438(7) 0.53922(12) 0.0205(3) Uani 1 1 d . . .
C21 C 0.80463(14) 0.37363(7) 0.44434(12) 0.0236(4) Uani 1 1 d . . .
C22 C 0.83728(14) 0.42271(7) 0.40583(12) 0.0239(4) Uani 1 1 d . . .
C23 C 0.85974(13) 0.47125(7) 0.46300(12) 0.0204(3) Uani 1 1 d . . .
C24 C 0.84996(13) 0.47026(6) 0.55826(12) 0.0188(3) Uani 1 1 d . . .
C25 C 0.65419(13) 0.41389(7) 0.67733(11) 0.0188(3) Uani 1 1 d . . .
C26 C 0.58687(14) 0.36540(7) 0.67187(12) 0.0210(3) Uani 1 1 d . . .
C27 C 0.46856(14) 0.36560(7) 0.63605(13) 0.0258(4) Uani 1 1 d . . .
C28 C 0.41218(14) 0.41593(8) 0.60292(13) 0.0280(4) Uani 1 1 d . . .
C29 C 0.47403(14) 0.46540(7) 0.60612(13) 0.0249(4) Uani 1 1 d . . .
C30 C 0.59112(14) 0.46319(7) 0.64057(12) 0.0210(3) Uani 1 1 d . . .
C31 C 0.84804(14) 0.47155(6) 0.78666(12) 0.0198(3) Uani 1 1 d . . .
C32 C 0.79206(15) 0.50132(7) 0.84373(13) 0.0265(4) Uani 1 1 d . . .
C33 C 0.84075(19) 0.54499(8) 0.90872(14) 0.0360(5) Uani 1 1 d . . .
C34 C 0.95201(19) 0.56013(8) 0.92087(14) 0.0401(5) Uani 1 1 d . . .
C35 C 1.01378(17) 0.53128(8) 0.86912(14) 0.0338(4) Uani 1 1 d . . .
C36 C 0.96140(15) 0.48812(7) 0.80487(12) 0.0244(4) Uani 1 1 d . . .
C37 C 0.85970(13) 0.36135(6) 0.77700(11) 0.0181(3) Uani 1 1 d . . .
C38 C 0.82604(14) 0.34105(7) 0.85660(12) 0.0214(3) Uani 1 1 d . . .
C39 C 0.87951(15) 0.29710(7) 0.91836(12) 0.0269(4) Uani 1 1 d . . .
C40 C 0.97647(16) 0.27259(7) 0.90622(13) 0.0306(4) Uani 1 1 d . . .
C41 C 1.01611(15) 0.29183(7) 0.83068(13) 0.0283(4) Uani 1 1 d . . .
C42 C 0.95764(14) 0.33454(7) 0.76823(12) 0.0212(3) Uani 1 1 d . . .
N1 N 0.65597(13) 0.37239(6) 1.08329(12) 0.0319(4) Uani 1 1 d . . .
N2 N 0.73926(14) 0.34295(7) 1.13162(12) 0.0358(4) Uani 1 1 d . . .
N3 N 0.81870(18) 0.32102(10) 1.17575(15) 0.0652(6) Uani 1 1 d . . .
B1 B 0.79566(15) 0.41730(7) 0.71109(13) 0.0173(4) Uani 1 1 d . . .
F1 F 0.76351(8) 0.32454(4) 0.57201(7) 0.0274(2) Uani 1 1 d . . .
F2 F 0.78262(10) 0.32524(4) 0.38941(7) 0.0367(3) Uani 1 1 d . . .
F3 F 0.84681(9) 0.42300(4) 0.31305(7) 0.0356(3) Uani 1 1 d . . .
F4 F 0.89200(8) 0.51974(4) 0.42618(7) 0.0275(2) Uani 1 1 d . . .
F5 F 0.87258(8) 0.52080(4) 0.60748(7) 0.0246(2) Uani 1 1 d . . .
F6 F 0.63390(8) 0.31334(4) 0.70190(7) 0.0255(2) Uani 1 1 d . . .
F7 F 0.40921(8) 0.31659(4) 0.63485(8) 0.0371(3) Uani 1 1 d . . .
F8 F 0.29734(8) 0.41703(5) 0.56819(9) 0.0430(3) Uani 1 1 d . . .
F9 F 0.41972(8) 0.51565(4) 0.57661(8) 0.0354(3) Uani 1 1 d . . .
F10 F 0.64672(8) 0.51325(4) 0.63804(7) 0.0266(2) Uani 1 1 d . . .
F11 F 0.68223(9) 0.48910(4) 0.83854(8) 0.0346(3) Uani 1 1 d . . .
F12 F 0.77991(12) 0.57187(5) 0.96110(9) 0.0554(3) Uani 1 1 d . . .
F13 F 1.00119(13) 0.60260(5) 0.98381(10) 0.0662(4) Uani 1 1 d . . .
F14 F 1.12436(10) 0.54481(5) 0.88212(9) 0.0507(3) Uani 1 1 d . . .
F15 F 1.02751(8) 0.46101(4) 0.75724(7) 0.0302(2) Uani 1 1 d . . .
F16 F 0.73639(8) 0.36585(4) 0.87864(7) 0.0284(2) Uani 1 1 d . . .
F17 F 0.83933(10) 0.27941(5) 0.99260(8) 0.0429(3) Uani 1 1 d . . .
F18 F 1.03158(10) 0.23080(5) 0.96745(9) 0.0489(3) Uani 1 1 d . . .
F19 F 1.11133(9) 0.26862(5) 0.81653(9) 0.0428(3) Uani 1 1 d . . .
F20 F 1.00302(8) 0.34972(4) 0.69507(7) 0.0287(2) Uani 1 1 d . . .
P1 P 0.53144(4) 0.339115(18) 1.03416(3) 0.02240(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.390(3) . ?
C1 C2 1.396(2) . ?
C1 P1 1.7726(17) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(3) . ?
C7 C8 1.394(3) . ?
C7 P1 1.7869(18) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.381(2) . ?
C13 C14 1.395(3) . ?
C13 P1 1.7738(17) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.385(2) . ?
C19 C20 1.392(2) . ?
C19 B1 1.653(2) . ?
C20 F1 1.3515(18) . ?
C20 C21 1.373(2) . ?
C21 F2 1.3476(18) . ?
C21 C22 1.373(2) . ?
C22 F3 1.3485(19) . ?
C22 C23 1.367(2) . ?
C23 F4 1.3477(18) . ?
C23 C24 1.385(2) . ?
C24 F5 1.3514(17) . ?
C25 C26 1.384(2) . ?
C25 C30 1.394(2) . ?
C25 B1 1.655(2) . ?
C26 F6 1.3533(18) . ?
C26 C27 1.385(2) . ?
C27 F7 1.3481(19) . ?
C27 C28 1.369(2) . ?
C28 F8 1.3446(19) . ?
C28 C29 1.370(2) . ?
C29 F9 1.3475(19) . ?
C29 C30 1.371(2) . ?
C30 F10 1.3533(18) . ?
C31 C36 1.388(2) . ?
C31 C32 1.386(2) . ?
C31 B1 1.654(2) . ?
C32 F11 1.353(2) . ?
C32 C33 1.380(2) . ?
C33 F12 1.347(2) . ?
C33 C34 1.366(3) . ?
C34 F13 1.346(2) . ?
C34 C35 1.370(3) . ?
C35 F14 1.347(2) . ?
C35 C36 1.378(2) . ?
C36 F15 1.350(2) . ?
C37 C42 1.387(2) . ?
C37 C38 1.388(2) . ?
C37 B1 1.656(2) . ?
C38 F16 1.3532(18) . ?
C38 C39 1.377(2) . ?
C39 F17 1.346(2) . ?
C39 C40 1.371(3) . ?
C40 F18 1.3425(19) . ?
C40 C41 1.369(3) . ?
C41 F19 1.350(2) . ?
C41 C42 1.380(2) . ?
C42 F20 1.3549(19) . ?
N1 N2 1.250(2) . ?
N1 P1 1.6663(15) . ?
N2 N3 1.112(2) . ?

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
C6 C1 C2 120.56(16) . . ?
C6 C1 P1 120.06(13) . . ?
C2 C1 P1 119.27(14) . . ?
C3 C2 C1 119.23(19) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.15(19) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.60(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.10(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.37(17) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 120.34(17) . . ?
C12 C7 P1 119.28(15) . . ?
C8 C7 P1 120.05(14) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.87(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 120.47(17) . . ?
C18 C13 P1 121.48(14) . . ?
C14 C13 P1 118.03(14) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.72(19) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.82(19) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C24 C19 C20 113.01(14) . . ?
C24 C19 B1 127.74(13) . . ?
C20 C19 B1 118.91(13) . . ?
F1 C20 C21 115.96(14) . . ?
F1 C20 C19 119.16(14) . . ?
C21 C20 C19 124.88(14) . . ?
F2 C21 C22 119.87(15) . . ?
F2 C21 C20 120.83(15) . . ?
C22 C21 C20 119.29(15) . . ?
F3 C22 C23 120.62(15) . . ?
F3 C22 C21 120.46(15) . . ?
C23 C22 C21 118.92(15) . . ?
F4 C23 C22 119.56(14) . . ?
F4 C23 C24 120.45(14) . . ?
C22 C23 C24 119.99(14) . . ?
F5 C24 C19 121.16(14) . . ?
F5 C24 C23 114.95(13) . . ?
C19 C24 C23 123.89(14) . . ?
C26 C25 C30 113.20(14) . . ?
C26 C25 B1 127.51(14) . . ?
C30 C25 B1 118.99(13) . . ?
F6 C26 C25 121.31(14) . . ?
F6 C26 C27 114.80(14) . . ?
C25 C26 C27 123.89(15) . . ?
F7 C27 C28 120.19(15) . . ?
F7 C27 C26 120.15(15) . . ?
C28 C27 C26 119.65(15) . . ?
F8 C28 C27 120.52(16) . . ?
F8 C28 C29 120.22(16) . . ?
C27 C28 C29 119.25(15) . . ?
F9 C29 C28 120.02(15) . . ?
F9 C29 C30 120.70(15) . . ?
C28 C29 C30 119.28(15) . . ?
F10 C30 C29 116.02(14) . . ?
F10 C30 C25 119.32(14) . . ?
C29 C30 C25 124.66(15) . . ?
C36 C31 C32 113.00(15) . . ?
C36 C31 B1 120.48(14) . . ?
C32 C31 B1 126.28(15) . . ?
F11 C32 C33 114.69(16) . . ?
F11 C32 C31 121.02(15) . . ?
C33 C32 C31 124.29(17) . . ?
F12 C33 C34 120.12(17) . . ?
F12 C33 C32 120.41(19) . . ?
C34 C33 C32 119.46(17) . . ?
F13 C34 C33 120.46(19) . . ?
F13 C34 C35 120.10(19) . . ?
C33 C34 C35 119.44(17) . . ?
F14 C35 C34 120.10(16) . . ?
F14 C35 C36 120.89(18) . . ?
C34 C35 C36 119.01(18) . . ?
F15 C36 C35 115.94(16) . . ?
F15 C36 C31 119.33(14) . . ?
C35 C36 C31 124.73(17) . . ?
C42 C37 C38 112.86(14) . . ?
C42 C37 B1 125.50(14) . . ?
C38 C37 B1 121.21(14) . . ?
F16 C38 C39 115.88(14) . . ?
F16 C38 C37 119.61(14) . . ?
C39 C38 C37 124.49(15) . . ?
F17 C39 C40 119.83(15) . . ?
F17 C39 C38 120.38(16) . . ?
C40 C39 C38 119.75(16) . . ?
F18 C40 C41 120.80(16) . . ?
F18 C40 C39 120.60(17) . . ?
C41 C40 C39 118.60(15) . . ?
F19 C41 C40 120.17(15) . . ?
F19 C41 C42 120.03(16) . . ?
C40 C41 C42 119.80(16) . . ?
F20 C42 C41 115.03(14) . . ?
F20 C42 C37 120.57(14) . . ?
C41 C42 C37 124.40(15) . . ?
N2 N1 P1 118.12(13) . . ?
N3 N2 N1 174.0(2) . . ?
C19 B1 C31 114.24(13) . . ?
C19 B1 C25 100.97(12) . . ?
C31 B1 C25 113.33(12) . . ?
C19 B1 C37 112.99(12) . . ?
C31 B1 C37 101.94(12) . . ?
C25 B1 C37 113.93(13) . . ?
N1 P1 C1 112.29(8) . . ?
N1 P1 C13 103.49(8) . . ?
C1 P1 C13 110.89(8) . . ?
N1 P1 C7 108.24(9) . . ?
C1 P1 C7 111.29(8) . . ?
C13 P1 C7 110.36(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.6(3) . . . . ?
P1 C1 C2 C3 -176.83(15) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
P1 C1 C6 C5 176.76(14) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
P1 C7 C8 C9 172.64(15) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
P1 C7 C12 C11 -172.59(15) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
P1 C13 C14 C15 177.00(16) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
P1 C13 C18 C17 -176.74(15) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C24 C19 C20 F1 -178.79(13) . . . . ?
B1 C19 C20 F1 -5.0(2) . . . . ?
C24 C19 C20 C21 1.5(2) . . . . ?
B1 C19 C20 C21 175.23(15) . . . . ?
F1 C20 C21 F2 -1.0(2) . . . . ?
C19 C20 C21 F2 178.72(15) . . . . ?
F1 C20 C21 C22 179.85(14) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
F2 C21 C22 F3 0.4(2) . . . . ?
C20 C21 C22 F3 179.55(15) . . . . ?
F2 C21 C22 C23 -179.68(15) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
F3 C22 C23 F4 -0.2(2) . . . . ?
C21 C22 C23 F4 179.93(14) . . . . ?
F3 C22 C23 C24 -179.79(14) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C20 C19 C24 F5 178.30(13) . . . . ?
B1 C19 C24 F5 5.2(2) . . . . ?
C20 C19 C24 C23 -1.7(2) . . . . ?
B1 C19 C24 C23 -174.81(15) . . . . ?
F4 C23 C24 F5 1.3(2) . . . . ?
C22 C23 C24 F5 -179.10(14) . . . . ?
F4 C23 C24 C19 -178.70(14) . . . . ?
C22 C23 C24 C19 0.9(2) . . . . ?
C30 C25 C26 F6 178.30(14) . . . . ?
B1 C25 C26 F6 4.7(2) . . . . ?
C30 C25 C26 C27 -1.6(2) . . . . ?
B1 C25 C26 C27 -175.20(15) . . . . ?
F6 C26 C27 F7 1.3(2) . . . . ?
C25 C26 C27 F7 -178.85(15) . . . . ?
F6 C26 C27 C28 -179.47(15) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
F7 C27 C28 F8 -0.5(3) . . . . ?
C26 C27 C28 F8 -179.78(15) . . . . ?
F7 C27 C28 C29 179.06(16) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
F8 C28 C29 F9 1.6(3) . . . . ?
C27 C28 C29 F9 -177.99(15) . . . . ?
F8 C28 C29 C30 -179.14(15) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
F9 C29 C30 F10 -3.2(2) . . . . ?
C28 C29 C30 F10 177.55(15) . . . . ?
F9 C29 C30 C25 176.54(15) . . . . ?
C28 C29 C30 C25 -2.7(3) . . . . ?
C26 C25 C30 F10 -177.52(14) . . . . ?
B1 C25 C30 F10 -3.3(2) . . . . ?
C26 C25 C30 C29 2.8(2) . . . . ?
B1 C25 C30 C29 176.97(15) . . . . ?
C36 C31 C32 F11 -177.32(14) . . . . ?
B1 C31 C32 F11 -2.9(2) . . . . ?
C36 C31 C32 C33 3.0(2) . . . . ?
B1 C31 C32 C33 177.43(16) . . . . ?
F11 C32 C33 F12 0.0(2) . . . . ?
C31 C32 C33 F12 179.71(16) . . . . ?
F11 C32 C33 C34 178.91(16) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
F12 C33 C34 F13 -1.2(3) . . . . ?
C32 C33 C34 F13 179.96(17) . . . . ?
F12 C33 C34 C35 178.17(17) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
F13 C34 C35 F14 0.9(3) . . . . ?
C33 C34 C35 F14 -178.42(17) . . . . ?
F13 C34 C35 C36 -179.76(17) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
F14 C35 C36 F15 0.1(2) . . . . ?
C34 C35 C36 F15 -179.21(16) . . . . ?
F14 C35 C36 C31 -179.69(15) . . . . ?
C34 C35 C36 C31 1.0(3) . . . . ?
C32 C31 C36 F15 177.39(14) . . . . ?
B1 C31 C36 F15 2.6(2) . . . . ?
C32 C31 C36 C35 -2.8(2) . . . . ?
B1 C31 C36 C35 -177.59(16) . . . . ?
C42 C37 C38 F16 175.52(14) . . . . ?
B1 C37 C38 F16 2.6(2) . . . . ?
C42 C37 C38 C39 -3.0(2) . . . . ?
B1 C37 C38 C39 -175.89(15) . . . . ?
F16 C38 C39 F17 2.9(2) . . . . ?
C37 C38 C39 F17 -178.58(15) . . . . ?
F16 C38 C39 C40 -174.91(15) . . . . ?
C37 C38 C39 C40 3.7(3) . . . . ?
F17 C39 C40 F18 0.4(3) . . . . ?
C38 C39 C40 F18 178.12(15) . . . . ?
F17 C39 C40 C41 -179.34(16) . . . . ?
C38 C39 C40 C41 -1.6(3) . . . . ?
F18 C40 C41 F19 0.4(3) . . . . ?
C39 C40 C41 F19 -179.95(16) . . . . ?
F18 C40 C41 C42 179.55(16) . . . . ?
C39 C40 C41 C42 -0.8(3) . . . . ?
F19 C41 C42 F20 0.2(2) . . . . ?
C40 C41 C42 F20 -178.95(15) . . . . ?
F19 C41 C42 C37 -179.49(15) . . . . ?
C40 C41 C42 C37 1.3(3) . . . . ?
C38 C37 C42 F20 -179.22(13) . . . . ?
B1 C37 C42 F20 -6.7(2) . . . . ?
C38 C37 C42 C41 0.5(2) . . . . ?
B1 C37 C42 C41 173.04(15) . . . . ?
P1 N1 N2 N3 179(100) . . . . ?
C24 C19 B1 C31 -17.9(2) . . . . ?
C20 C19 B1 C31 169.37(14) . . . . ?
C24 C19 B1 C25 104.10(17) . . . . ?
C20 C19 B1 C25 -68.65(16) . . . . ?
C24 C19 B1 C37 -133.82(16) . . . . ?
C20 C19 B1 C37 53.43(19) . . . . ?
C36 C31 B1 C19 -51.08(19) . . . . ?
C32 C31 B1 C19 134.90(16) . . . . ?
C36 C31 B1 C25 -166.01(14) . . . . ?
C32 C31 B1 C25 20.0(2) . . . . ?
C36 C31 B1 C37 71.12(17) . . . . ?
C32 C31 B1 C37 -102.89(17) . . . . ?
C26 C25 B1 C19 101.09(17) . . . . ?
C30 C25 B1 C19 -72.20(16) . . . . ?
C26 C25 B1 C31 -136.29(16) . . . . ?
C30 C25 B1 C31 50.42(19) . . . . ?
C26 C25 B1 C37 -20.3(2) . . . . ?
C30 C25 B1 C37 166.38(13) . . . . ?
C42 C37 B1 C19 25.9(2) . . . . ?
C38 C37 B1 C19 -162.12(14) . . . . ?
C42 C37 B1 C31 -97.15(17) . . . . ?
C38 C37 B1 C31 74.81(17) . . . . ?
C42 C37 B1 C25 140.39(15) . . . . ?
C38 C37 B1 C25 -47.65(19) . . . . ?
N2 N1 P1 C1 -40.36(17) . . . . ?
N2 N1 P1 C13 -160.00(14) . . . . ?
N2 N1 P1 C7 82.89(15) . . . . ?
C6 C1 P1 N1 -91.86(15) . . . . ?
C2 C1 P1 N1 84.38(15) . . . . ?
C6 C1 P1 C13 23.36(17) . . . . ?
C2 C1 P1 C13 -160.39(14) . . . . ?
C6 C1 P1 C7 146.62(14) . . . . ?
C2 C1 P1 C7 -37.14(17) . . . . ?
C18 C13 P1 N1 -1.06(17) . . . . ?
C14 C13 P1 N1 -179.28(15) . . . . ?
C18 C13 P1 C1 -121.66(15) . . . . ?
C14 C13 P1 C1 60.13(17) . . . . ?
C18 C13 P1 C7 114.55(15) . . . . ?
C14 C13 P1 C7 -63.67(17) . . . . ?
C12 C7 P1 N1 -171.37(14) . . . . ?
C8 C7 P1 N1 15.17(17) . . . . ?
C12 C7 P1 C1 -47.53(17) . . . . ?
C8 C7 P1 C1 139.02(14) . . . . ?
C12 C7 P1 C13 76.03(16) . . . . ?
C8 C7 P1 C13 -97.43(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.049
