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

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

data_pcorrole_a
_database_code_depnum_ccdc_archive 'CCDC 1904833'
loop_
_audit_author_name
_audit_author_address
'Seung Jun Hwang'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Pcorrole
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
'C22.50 H14.50 Cl1.50 F1.50 N2 O1.50 P0.50 S0.50'
_chemical_formula_weight         450.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0350 0.0310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1500 0.1590 '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

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

_cell_length_a                   11.5292(8)
_cell_length_b                   12.5645(9)
_cell_length_c                   14.1583(10)
_cell_angle_alpha                78.0350(10)
_cell_angle_beta                 85.101(2)
_cell_angle_gamma                85.3720(10)
_cell_volume                     1994.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    20(2)
_cell_measurement_reflns_used    6013
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      14.191

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9980
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      20(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_measurement_device_type  
;
Huber three-circle goniometer with free kappa with Pilatus 1M CdTe Pixel Array Detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39814
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0594
_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       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.86
_diffrn_reflns_theta_max         14.23
_reflns_number_total             6857
_reflns_number_gt                5606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS,2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS,2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS,2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick,2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick,2015)'

_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)+(0.1070P)²+0.8536P] 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         6857
_refine_ls_number_parameters     657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C44 C 0.6517(3) 0.8117(3) 0.7894(3) 0.0296(7) Uani 1 1 d . . .
O1 O 0.4632(2) 0.8238(2) 0.70279(18) 0.0392(6) Uani 1 1 d . . .
O2 O 0.4503(2) 0.8765(2) 0.86021(19) 0.0355(6) Uani 1 1 d . . .
O3 O 0.4823(2) 0.6863(2) 0.84992(19) 0.0341(6) Uani 1 1 d . . .
F1 F 0.67788(19) 0.91508(19) 0.75367(19) 0.0471(6) Uani 1 1 d . . .
F2 F 0.70018(18) 0.7800(2) 0.87355(16) 0.0462(6) Uani 1 1 d . . .
F3 F 0.70441(17) 0.75047(18) 0.72896(15) 0.0372(5) Uani 1 1 d . . .
S1 S 0.49366(6) 0.79849(7) 0.80179(6) 0.0243(2) Uani 1 1 d . . .
H45 H 0.291(3) 0.937(2) 0.938(2) 0.009(7) Uiso 1 1 d . . .
C45 C 0.2452(3) 1.0054(3) 0.9491(2) 0.0263(7) Uani 1 1 d . . .
Cl1 Cl 0.35060(7) 1.10071(8) 0.94878(6) 0.0343(2) Uani 1 1 d . . .
Cl2 Cl 0.16228(8) 0.98342(7) 1.06221(6) 0.0362(2) Uani 1 1 d . . .
Cl3 Cl 0.15127(7) 1.05325(7) 0.85493(6) 0.0311(2) Uani 1 1 d . . .
H43 H 0.692(3) 0.717(3) 0.547(3) 0.015(8) Uiso 1 1 d . . .
H25 H 0.921(4) 0.864(3) 0.614(3) 0.023(9) Uiso 1 1 d . . .
H12 H 0.527(3) 0.328(3) 0.571(3) 0.023(9) Uiso 1 1 d . . .
H39 H 0.697(3) 0.750(3) 0.258(3) 0.029(9) Uiso 1 1 d . . .
H7 H 0.985(4) 0.638(3) 0.701(3) 0.030(10) Uiso 1 1 d . . .
H8 H 0.842(3) 0.502(3) 0.762(3) 0.024(9) Uiso 1 1 d . . .
H42 H 0.570(3) 0.868(3) 0.542(3) 0.026(9) Uiso 1 1 d . . .
H2 H 1.101(3) 0.807(3) 0.192(3) 0.028(9) Uiso 1 1 d . . .
H13 H 0.543(4) 0.341(4) 0.396(3) 0.047(13) Uiso 1 1 d . . .
H36 H 1.262(4) 0.705(3) -0.044(3) 0.027(9) Uiso 1 1 d . . .
H40 H 0.567(3) 0.905(3) 0.250(3) 0.020(8) Uiso 1 1 d . . .
H33 H 0.859(4) 0.730(3) 0.016(3) 0.029(9) Uiso 1 1 d . . .
H37 H 1.170(3) 0.651(3) 0.114(3) 0.029(10) Uiso 1 1 d . . .
H16 H 0.674(4) 0.427(3) 0.175(3) 0.031(10) Uiso 1 1 d . . .
H30 H 0.601(3) 0.166(3) 0.854(2) 0.008(7) Uiso 1 1 d . . .
H35 H 1.146(3) 0.771(3) -0.172(3) 0.030(10) Uiso 1 1 d . . .
H24 H 1.015(3) 0.973(3) 0.690(2) 0.011(7) Uiso 1 1 d . . .
H17 H 0.837(4) 0.531(3) 0.070(3) 0.038(10) Uiso 1 1 d . . .
H22 H 1.318(4) 0.870(3) 0.572(3) 0.032(10) Uiso 1 1 d . . .
H29 H 0.530(4) 0.269(3) 0.966(3) 0.041(11) Uiso 1 1 d . . .
H34 H 0.956(4) 0.782(3) -0.136(3) 0.029(10) Uiso 1 1 d . . .
H23 H 1.213(3) 0.982(3) 0.667(3) 0.022(8) Uiso 1 1 d . . .
H27 H 0.610(3) 0.539(3) 0.771(3) 0.023(9) Uiso 1 1 d . . .
H3 H 1.117(3) 0.854(3) 0.349(2) 0.020(8) Uiso 1 1 d . . .
H31 H 0.672(3) 0.241(2) 0.708(2) 0.009(7) Uiso 1 1 d . . .
H28 H 0.526(3) 0.455(3) 0.919(3) 0.029(10) Uiso 1 1 d . . .
H41 H 0.511(3) 0.966(3) 0.390(2) 0.022(9) Uiso 1 1 d . . .
H21 H 1.222(3) 0.753(3) 0.496(3) 0.020(8) Uiso 1 1 d . . .
C1 C 0.9876(2) 0.6941(2) 0.2576(2) 0.0204(6) Uani 1 1 d . . .
C2 C 1.0677(3) 0.7760(3) 0.2488(2) 0.0225(6) Uani 1 1 d . . .
C3 C 1.0749(3) 0.8011(3) 0.3362(2) 0.0226(6) Uani 1 1 d . . .
C4 C 1.0032(2) 0.7323(3) 0.4052(2) 0.0210(6) Uani 1 1 d . . .
C5 C 0.9968(2) 0.7228(3) 0.5043(2) 0.0208(6) Uani 1 1 d . . .
C6 C 0.9350(2) 0.6408(3) 0.5632(2) 0.0214(6) Uani 1 1 d . . .
C7 C 0.9357(3) 0.6105(3) 0.6652(2) 0.0216(6) Uani 1 1 d . . .
C8 C 0.8555(3) 0.5348(3) 0.6971(2) 0.0216(6) Uani 1 1 d . . .
C9 C 0.8014(3) 0.5144(3) 0.6172(2) 0.0209(6) Uani 1 1 d . . .
C10 C 0.7060(3) 0.4515(3) 0.6235(2) 0.0217(6) Uani 1 1 d . . .
C11 C 0.6645(3) 0.4382(3) 0.5382(2) 0.0210(6) Uani 1 1 d . . .
C12 C 0.5764(3) 0.3731(3) 0.5193(2) 0.0224(6) Uani 1 1 d . . .
C13 C 0.5784(3) 0.3792(3) 0.4213(2) 0.0231(7) Uani 1 1 d . . .
C14 C 0.6659(3) 0.4498(3) 0.3784(2) 0.0214(6) Uani 1 1 d . . .
C15 C 0.7200(3) 0.4882(3) 0.2874(2) 0.0217(6) Uani 1 1 d . . .
C16 C 0.7207(3) 0.4697(3) 0.1938(2) 0.0225(6) Uani 1 1 d . . .
C17 C 0.8102(3) 0.5273(3) 0.1398(2) 0.0235(7) Uani 1 1 d . . .
C18 C 0.8633(3) 0.5834(3) 0.2004(2) 0.0210(6) Uani 1 1 d . . .
C19 C 0.9530(3) 0.6537(3) 0.1808(2) 0.0209(6) Uani 1 1 d . . .
C20 C 1.0593(3) 0.7969(2) 0.5499(2) 0.0210(6) Uani 1 1 d . . .
C21 C 1.1809(3) 0.8027(3) 0.5355(2) 0.0239(7) Uani 1 1 d . . .
C22 C 1.2378(3) 0.8724(3) 0.5777(2) 0.0273(7) Uani 1 1 d . . .
C23 C 1.1751(3) 0.9369(3) 0.6355(2) 0.0266(7) Uani 1 1 d . . .
C24 C 1.0543(3) 0.9312(3) 0.6511(2) 0.0254(7) Uani 1 1 d . . .
C25 C 0.9965(3) 0.8623(3) 0.6084(2) 0.0233(7) Uani 1 1 d . . .
C26 C 0.6513(2) 0.3991(3) 0.7203(2) 0.0218(6) Uani 1 1 d . . .
C27 C 0.6058(3) 0.4636(3) 0.7868(2) 0.0242(7) Uani 1 1 d . . .
C28 C 0.5569(3) 0.4140(3) 0.8772(2) 0.0282(7) Uani 1 1 d . . .
C29 C 0.5525(3) 0.3013(3) 0.9025(2) 0.0284(7) Uani 1 1 d . . .
C30 C 0.5955(3) 0.2372(3) 0.8361(2) 0.0261(7) Uani 1 1 d . . .
C31 C 0.6435(3) 0.2864(3) 0.7450(2) 0.0235(7) Uani 1 1 d . . .
C32 C 1.0095(3) 0.6859(2) 0.0806(2) 0.0212(6) Uani 1 1 d . . .
C33 C 0.9410(3) 0.7250(3) 0.0019(2) 0.0244(7) Uani 1 1 d . . .
C34 C 0.9932(3) 0.7556(3) -0.0916(2) 0.0259(7) Uani 1 1 d . . .
C35 C 1.1139(3) 0.7482(3) -0.1080(2) 0.0257(7) Uani 1 1 d . . .
C36 C 1.1831(3) 0.7090(3) -0.0302(2) 0.0234(7) Uani 1 1 d . . .
C37 C 1.1315(3) 0.6777(3) 0.0628(2) 0.0222(6) Uani 1 1 d . . .
C38 C 0.7105(2) 0.7167(2) 0.4022(2) 0.0209(6) Uani 1 1 d . . .
C39 C 0.6690(3) 0.7719(3) 0.3138(2) 0.0229(7) Uani 1 1 d . . .
C40 C 0.5929(3) 0.8648(3) 0.3097(2) 0.0245(7) Uani 1 1 d . . .
C41 C 0.5569(3) 0.9023(3) 0.3951(2) 0.0250(7) Uani 1 1 d . . .
C42 C 0.5972(3) 0.8474(3) 0.4829(2) 0.0249(7) Uani 1 1 d . . .
C43 C 0.6741(3) 0.7555(3) 0.4873(2) 0.0224(6) Uani 1 1 d . . .
N1 N 0.9451(2) 0.6653(2) 0.35740(18) 0.0198(5) Uani 1 1 d . . .
N2 N 0.8567(2) 0.5769(2) 0.52917(18) 0.0207(5) Uani 1 1 d . . .
N3 N 0.7179(2) 0.4876(2) 0.44872(18) 0.0206(5) Uani 1 1 d . . .
N4 N 0.8064(2) 0.5581(2) 0.29382(18) 0.0202(5) Uani 1 1 d . . .
P1 P 0.81301(6) 0.59814(6) 0.40749(6) 0.0190(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C44 F2 1.331(4) . ?
C44 F1 1.342(4) . ?
C44 F3 1.343(4) . ?
C44 S1 1.833(3) . ?
O1 S1 1.439(3) . ?
O2 S1 1.442(3) . ?
O3 S1 1.444(3) . ?
C45 Cl3 1.767(3) . ?
C45 Cl1 1.772(3) . ?
C45 Cl2 1.775(3) . ?
C45 H45 1.00(3) . ?
C1 C19 1.391(4) . ?
C1 C2 1.417(4) . ?
C1 N1 1.437(4) . ?
C2 C3 1.350(5) . ?
C2 H2 0.89(4) . ?
C3 C4 1.418(4) . ?
C3 H3 0.91(4) . ?
C4 C5 1.381(4) . ?
C4 N1 1.421(4) . ?
C5 C6 1.387(4) . ?
C5 C20 1.497(4) . ?
C6 C7 1.415(4) . ?
C6 N2 1.429(4) . ?
C7 C8 1.362(4) . ?
C7 H7 0.92(4) . ?
C8 C9 1.414(4) . ?
C8 H8 0.93(4) . ?
C9 C10 1.392(4) . ?
C9 N2 1.454(4) . ?
C10 C11 1.383(4) . ?
C10 C26 1.501(4) . ?
C11 N3 1.404(4) . ?
C11 C12 1.429(4) . ?
C12 C13 1.372(5) . ?
C12 H12 1.00(4) . ?
C13 C14 1.411(4) . ?
C13 H13 0.81(5) . ?
C14 N3 1.385(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.391(5) . ?
C15 N4 1.401(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.88(4) . ?
C17 C18 1.421(4) . ?
C17 H17 1.00(4) . ?
C18 C19 1.387(4) . ?
C18 N4 1.411(4) . ?
C19 C32 1.499(4) . ?
C20 C25 1.403(5) . ?
C20 C21 1.405(4) . ?
C21 C22 1.389(5) . ?
C21 H21 0.99(4) . ?
C22 C23 1.389(5) . ?
C22 H22 0.92(4) . ?
C23 C24 1.397(5) . ?
C23 H23 0.94(4) . ?
C24 C25 1.393(5) . ?
C24 H24 0.91(3) . ?
C25 H25 0.87(4) . ?
C26 C31 1.395(5) . ?
C26 C27 1.409(5) . ?
C27 C28 1.396(5) . ?
C27 H27 0.94(4) . ?
C28 C29 1.391(5) . ?
C28 H28 0.90(4) . ?
C29 C30 1.396(5) . ?
C29 H29 0.93(5) . ?
C30 C31 1.398(5) . ?
C30 H30 0.88(3) . ?
C31 H31 0.87(3) . ?
C32 C33 1.403(5) . ?
C32 C37 1.407(4) . ?
C33 C34 1.397(5) . ?
C33 H33 0.95(4) . ?
C34 C35 1.390(5) . ?
C34 H34 0.79(4) . ?
C35 C36 1.398(5) . ?
C35 H35 0.94(4) . ?
C36 C37 1.390(4) . ?
C36 H36 0.92(4) . ?
C37 H37 0.87(4) . ?
C38 C39 1.401(4) . ?
C38 C43 1.409(4) . ?
C38 P1 1.819(3) . ?
C39 C40 1.396(5) . ?
C39 H39 0.92(4) . ?
C40 C41 1.406(5) . ?
C40 H40 0.95(4) . ?
C41 C42 1.389(5) . ?
C41 H41 0.91(4) . ?
C42 C43 1.393(5) . ?
C42 H42 0.94(4) . ?
C43 H43 0.91(3) . ?
N1 P1 1.819(2) . ?
N2 P1 1.797(3) . ?
N3 P1 1.809(3) . ?
N4 P1 1.792(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
F2 C44 F1 107.4(3) . . ?
F2 C44 F3 107.1(3) . . ?
F1 C44 F3 107.3(3) . . ?
F2 C44 S1 112.3(2) . . ?
F1 C44 S1 111.5(2) . . ?
F3 C44 S1 111.0(2) . . ?
O1 S1 O2 115.96(16) . . ?
O1 S1 O3 114.77(16) . . ?
O2 S1 O3 113.99(15) . . ?
O1 S1 C44 102.55(16) . . ?
O2 S1 C44 103.72(15) . . ?
O3 S1 C44 103.51(15) . . ?
Cl3 C45 Cl1 110.67(18) . . ?
Cl3 C45 Cl2 109.57(17) . . ?
Cl1 C45 Cl2 109.63(18) . . ?
Cl3 C45 H45 109.5(17) . . ?
Cl1 C45 H45 105.5(18) . . ?
Cl2 C45 H45 111.9(17) . . ?
C19 C1 C2 124.9(3) . . ?
C19 C1 N1 126.7(3) . . ?
C2 C1 N1 108.4(3) . . ?
C3 C2 C1 109.2(3) . . ?
C3 C2 H2 128(2) . . ?
C1 C2 H2 122(2) . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 H3 126(2) . . ?
C4 C3 H3 125(2) . . ?
C5 C4 C3 126.6(3) . . ?
C5 C4 N1 123.8(3) . . ?
C3 C4 N1 109.3(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C20 121.0(3) . . ?
C6 C5 C20 119.2(3) . . ?
C5 C6 C7 125.9(3) . . ?
C5 C6 N2 124.3(3) . . ?
C7 C6 N2 109.8(3) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 128(2) . . ?
C6 C7 H7 124(2) . . ?
C7 C8 C9 109.4(3) . . ?
C7 C8 H8 123(2) . . ?
C9 C8 H8 128(2) . . ?
C10 C9 C8 125.1(3) . . ?
C10 C9 N2 126.4(3) . . ?
C8 C9 N2 108.3(2) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C26 121.4(3) . . ?
C9 C10 C26 120.6(3) . . ?
C10 C11 N3 120.2(3) . . ?
C10 C11 C12 131.9(3) . . ?
N3 C11 C12 107.7(3) . . ?
C13 C12 C11 108.7(3) . . ?
C13 C12 H12 128(2) . . ?
C11 C12 H12 124(2) . . ?
C12 C13 C14 106.7(3) . . ?
C12 C13 H13 124(3) . . ?
C14 C13 H13 128(3) . . ?
N3 C14 C15 110.5(3) . . ?
N3 C14 C13 110.4(3) . . ?
C15 C14 C13 139.0(3) . . ?
C16 C15 C14 138.4(3) . . ?
C16 C15 N4 110.9(3) . . ?
C14 C15 N4 110.4(3) . . ?
C17 C16 C15 106.7(3) . . ?
C17 C16 H16 128(3) . . ?
C15 C16 H16 125(3) . . ?
C16 C17 C18 108.7(3) . . ?
C16 C17 H17 128(2) . . ?
C18 C17 H17 123(2) . . ?
C19 C18 N4 121.0(3) . . ?
C19 C18 C17 131.2(3) . . ?
N4 C18 C17 107.8(3) . . ?
C18 C19 C1 117.4(3) . . ?
C18 C19 C32 121.4(3) . . ?
C1 C19 C32 121.3(3) . . ?
C25 C20 C21 118.7(3) . . ?
C25 C20 C5 120.0(3) . . ?
C21 C20 C5 121.3(3) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 123(2) . . ?
C20 C21 H21 116(2) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 120(2) . . ?
C21 C22 H22 119(2) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 121(2) . . ?
C24 C23 H23 119(2) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 121(2) . . ?
C23 C24 H24 119(2) . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 120(2) . . ?
C20 C25 H25 120(2) . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 C10 120.6(3) . . ?
C27 C26 C10 120.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120(2) . . ?
C26 C27 H27 120(2) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119(2) . . ?
C27 C28 H28 120(2) . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 119(3) . . ?
C30 C29 H29 121(3) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120(2) . . ?
C31 C30 H30 120(2) . . ?
C26 C31 C30 120.7(3) . . ?
C26 C31 H31 124(2) . . ?
C30 C31 H31 115(2) . . ?
C33 C32 C37 118.3(3) . . ?
C33 C32 C19 120.3(3) . . ?
C37 C32 C19 121.4(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 123(2) . . ?
C32 C33 H33 116(2) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 118(3) . . ?
C33 C34 H34 121(3) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 118(2) . . ?
C36 C35 H35 122(2) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 123(2) . . ?
C35 C36 H36 117(2) . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 125(3) . . ?
C32 C37 H37 114(3) . . ?
C39 C38 C43 119.4(3) . . ?
C39 C38 P1 120.7(2) . . ?
C43 C38 P1 119.9(2) . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 120(2) . . ?
C38 C39 H39 119(2) . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40 121(2) . . ?
C41 C40 H40 119(2) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 121(2) . . ?
C40 C41 H41 118(2) . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 122(2) . . ?
C43 C42 H42 118(2) . . ?
C42 C43 C38 119.9(3) . . ?
C42 C43 H43 118(2) . . ?
C38 C43 H43 122(2) . . ?
C4 N1 C1 104.7(2) . . ?
C4 N1 P1 123.9(2) . . ?
C1 N1 P1 128.2(2) . . ?
C6 N2 C9 104.0(2) . . ?
C6 N2 P1 125.7(2) . . ?
C9 N2 P1 128.5(2) . . ?
C14 N3 C11 106.5(2) . . ?
C14 N3 P1 117.0(2) . . ?
C11 N3 P1 135.5(2) . . ?
C15 N4 C18 105.9(2) . . ?
C15 N4 P1 117.3(2) . . ?
C18 N4 P1 136.7(2) . . ?
N4 P1 N2 152.91(13) . . ?
N4 P1 N3 82.11(12) . . ?
N2 P1 N3 87.78(12) . . ?
N4 P1 C38 104.67(13) . . ?
N2 P1 C38 101.95(13) . . ?
N3 P1 C38 101.67(12) . . ?
N4 P1 N1 87.86(11) . . ?
N2 P1 N1 92.52(11) . . ?
N3 P1 N1 158.07(12) . . ?
C38 P1 N1 99.71(13) . . ?

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
F2 C44 S1 O1 -173.3(2) . . . . ?
F1 C44 S1 O1 66.1(3) . . . . ?
F3 C44 S1 O1 -53.4(3) . . . . ?
F2 C44 S1 O2 65.7(3) . . . . ?
F1 C44 S1 O2 -54.9(3) . . . . ?
F3 C44 S1 O2 -174.4(2) . . . . ?
F2 C44 S1 O3 -53.6(3) . . . . ?
F1 C44 S1 O3 -174.2(2) . . . . ?
F3 C44 S1 O3 66.3(3) . . . . ?
C19 C1 C2 C3 175.6(3) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C2 C3 C4 C5 171.8(3) . . . . ?
C2 C3 C4 N1 -2.7(4) . . . . ?
C3 C4 C5 C6 -170.8(3) . . . . ?
N1 C4 C5 C6 3.0(5) . . . . ?
C3 C4 C5 C20 6.8(5) . . . . ?
N1 C4 C5 C20 -179.4(3) . . . . ?
C4 C5 C6 C7 169.6(3) . . . . ?
C20 C5 C6 C7 -8.1(5) . . . . ?
C4 C5 C6 N2 -13.1(5) . . . . ?
C20 C5 C6 N2 169.2(3) . . . . ?
C5 C6 C7 C8 173.9(3) . . . . ?
N2 C6 C7 C8 -3.7(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 -172.1(3) . . . . ?
C7 C8 C9 N2 3.6(3) . . . . ?
C8 C9 C10 C11 -179.0(3) . . . . ?
N2 C9 C10 C11 6.0(5) . . . . ?
C8 C9 C10 C26 0.4(5) . . . . ?
N2 C9 C10 C26 -174.6(3) . . . . ?
C9 C10 C11 N3 -0.2(4) . . . . ?
C26 C10 C11 N3 -179.6(3) . . . . ?
C9 C10 C11 C12 174.2(3) . . . . ?
C26 C10 C11 C12 -5.2(5) . . . . ?
C10 C11 C12 C13 -172.8(3) . . . . ?
N3 C11 C12 C13 2.1(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 N3 -0.2(4) . . . . ?
C12 C13 C14 C15 175.4(4) . . . . ?
N3 C14 C15 C16 169.1(4) . . . . ?
C13 C14 C15 C16 -6.4(7) . . . . ?
N3 C14 C15 N4 -3.1(4) . . . . ?
C13 C14 C15 N4 -178.6(4) . . . . ?
C14 C15 C16 C17 -171.3(4) . . . . ?
N4 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C16 C17 C18 C19 -177.9(3) . . . . ?
C16 C17 C18 N4 1.0(4) . . . . ?
N4 C18 C19 C1 2.7(4) . . . . ?
C17 C18 C19 C1 -178.5(3) . . . . ?
N4 C18 C19 C32 -176.6(3) . . . . ?
C17 C18 C19 C32 2.2(5) . . . . ?
C2 C1 C19 C18 -172.2(3) . . . . ?
N1 C1 C19 C18 4.3(5) . . . . ?
C2 C1 C19 C32 7.1(5) . . . . ?
N1 C1 C19 C32 -176.4(3) . . . . ?
C4 C5 C20 C25 121.3(3) . . . . ?
C6 C5 C20 C25 -61.0(4) . . . . ?
C4 C5 C20 C21 -58.8(4) . . . . ?
C6 C5 C20 C21 118.8(3) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
C5 C20 C21 C22 179.6(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C5 C20 C25 C24 179.9(3) . . . . ?
C11 C10 C26 C31 57.5(4) . . . . ?
C9 C10 C26 C31 -121.9(3) . . . . ?
C11 C10 C26 C27 -121.7(3) . . . . ?
C9 C10 C26 C27 58.9(4) . . . . ?
C31 C26 C27 C28 1.9(4) . . . . ?
C10 C26 C27 C28 -178.9(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C27 C26 C31 C30 -2.6(4) . . . . ?
C10 C26 C31 C30 178.2(3) . . . . ?
C29 C30 C31 C26 1.4(4) . . . . ?
C18 C19 C32 C33 50.5(4) . . . . ?
C1 C19 C32 C33 -128.8(3) . . . . ?
C18 C19 C32 C37 -129.3(3) . . . . ?
C1 C19 C32 C37 51.4(4) . . . . ?
C37 C32 C33 C34 -0.5(5) . . . . ?
C19 C32 C33 C34 179.7(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C35 C36 C37 C32 -0.7(5) . . . . ?
C33 C32 C37 C36 1.0(5) . . . . ?
C19 C32 C37 C36 -179.2(3) . . . . ?
C43 C38 C39 C40 0.4(4) . . . . ?
P1 C38 C39 C40 -178.1(2) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C41 C42 C43 C38 -0.7(4) . . . . ?
C39 C38 C43 C42 0.3(4) . . . . ?
P1 C38 C43 C42 178.8(2) . . . . ?
C5 C4 N1 C1 -172.9(3) . . . . ?
C3 C4 N1 C1 1.7(3) . . . . ?
C5 C4 N1 P1 25.8(4) . . . . ?
C3 C4 N1 P1 -159.5(2) . . . . ?
C19 C1 N1 C4 -177.2(3) . . . . ?
C2 C1 N1 C4 -0.2(3) . . . . ?
C19 C1 N1 P1 -17.1(5) . . . . ?
C2 C1 N1 P1 159.9(2) . . . . ?
C5 C6 N2 C9 -172.0(3) . . . . ?
C7 C6 N2 C9 5.7(3) . . . . ?
C5 C6 N2 P1 -6.1(4) . . . . ?
C7 C6 N2 P1 171.6(2) . . . . ?
C10 C9 N2 C6 170.1(3) . . . . ?
C8 C9 N2 C6 -5.6(3) . . . . ?
C10 C9 N2 P1 4.7(5) . . . . ?
C8 C9 N2 P1 -170.9(2) . . . . ?
C15 C14 N3 C11 -175.4(3) . . . . ?
C13 C14 N3 C11 1.4(3) . . . . ?
C15 C14 N3 P1 14.3(3) . . . . ?
C13 C14 N3 P1 -168.9(2) . . . . ?
C10 C11 N3 C14 173.5(3) . . . . ?
C12 C11 N3 C14 -2.1(3) . . . . ?
C10 C11 N3 P1 -18.9(5) . . . . ?
C12 C11 N3 P1 165.5(2) . . . . ?
C16 C15 N4 C18 -0.3(3) . . . . ?
C14 C15 N4 C18 174.2(3) . . . . ?
C16 C15 N4 P1 176.3(2) . . . . ?
C14 C15 N4 P1 -9.2(3) . . . . ?
C19 C18 N4 C15 178.6(3) . . . . ?
C17 C18 N4 C15 -0.4(3) . . . . ?
C19 C18 N4 P1 3.0(5) . . . . ?
C17 C18 N4 P1 -176.0(2) . . . . ?
C15 N4 P1 N2 82.7(3) . . . . ?
C18 N4 P1 N2 -102.0(4) . . . . ?
C15 N4 P1 N3 13.6(2) . . . . ?
C18 N4 P1 N3 -171.1(3) . . . . ?
C15 N4 P1 C38 -86.4(2) . . . . ?
C18 N4 P1 C38 88.8(3) . . . . ?
C15 N4 P1 N1 174.1(2) . . . . ?
C18 N4 P1 N1 -10.6(3) . . . . ?
C6 N2 P1 N4 115.3(3) . . . . ?
C9 N2 P1 N4 -82.3(4) . . . . ?
C6 N2 P1 N3 -176.9(3) . . . . ?
C9 N2 P1 N3 -14.5(3) . . . . ?
C6 N2 P1 C38 -75.4(3) . . . . ?
C9 N2 P1 C38 87.0(3) . . . . ?
C6 N2 P1 N1 25.1(3) . . . . ?
C9 N2 P1 N1 -172.5(3) . . . . ?
C14 N3 P1 N4 -15.6(2) . . . . ?
C11 N3 P1 N4 177.7(3) . . . . ?
C14 N3 P1 N2 -170.4(2) . . . . ?
C11 N3 P1 N2 22.9(3) . . . . ?
C14 N3 P1 C38 87.8(2) . . . . ?
C11 N3 P1 C38 -78.9(3) . . . . ?
C14 N3 P1 N1 -79.2(4) . . . . ?
C11 N3 P1 N1 114.1(4) . . . . ?
C39 C38 P1 N4 -15.4(3) . . . . ?
C43 C38 P1 N4 166.1(2) . . . . ?
C39 C38 P1 N2 169.7(2) . . . . ?
C43 C38 P1 N2 -8.9(3) . . . . ?
C39 C38 P1 N3 -100.2(2) . . . . ?
C43 C38 P1 N3 81.3(2) . . . . ?
C39 C38 P1 N1 75.0(3) . . . . ?
C43 C38 P1 N1 -103.6(2) . . . . ?
C4 N1 P1 N4 172.9(2) . . . . ?
C1 N1 P1 N4 16.3(3) . . . . ?
C4 N1 P1 N2 -34.2(3) . . . . ?
C1 N1 P1 N2 169.1(3) . . . . ?
C4 N1 P1 N3 -124.5(3) . . . . ?
C1 N1 P1 N3 78.8(4) . . . . ?
C4 N1 P1 C38 68.4(3) . . . . ?
C1 N1 P1 C38 -88.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        14.23
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_cg424
_database_code_depnum_ccdc_archive 'CCDC 1904834'
loop_
_audit_author_name
_audit_author_address
'James C. Gilhula'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H11 B F41 N4 P'
_chemical_formula_weight         1716.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   23.0082(11)
_cell_length_b                   18.2410(9)
_cell_length_c                   18.4271(9)
_cell_angle_alpha                90
_cell_angle_beta                 127.241(2)
_cell_angle_gamma                90
_cell_volume                     6156.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9332
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      35.92

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   0.6692
_exptl_transmission_factor_max   0.7471
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   
'Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon2 CPAD.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            290451
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         36.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30013
_reflns_number_gt                25991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.0399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         30013
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.53598(2) 0.26318(2) 0.31523(3) 0.01144(7) Uani 1 1 d . . . . .
F21 F 0.62936(7) 0.05569(7) 0.57576(8) 0.0221(2) Uani 1 1 d . . . . .
F37 F 0.38867(7) 0.19098(6) 0.78222(9) 0.0219(2) Uani 1 1 d . . . . .
F22 F 0.53340(7) 0.12000(6) 0.90715(8) 0.0230(2) Uani 1 1 d . . . . .
F32 F 0.38552(7) 0.20619(7) 0.54340(8) 0.0222(2) Uani 1 1 d . . . . .
F38 F 0.28985(7) 0.08525(7) 0.72771(9) 0.0247(2) Uani 1 1 d . . . . .
F17 F 0.37707(6) 0.04546(7) 0.33503(8) 0.0210(2) Uani 1 1 d . . . . .
F20 F 0.61296(7) -0.05252(7) 0.66187(8) 0.0241(2) Uani 1 1 d . . . . .
F31 F 0.50412(7) 0.30540(7) 0.61384(9) 0.0237(2) Uani 1 1 d . . . . .
F27 F 0.59977(7) 0.09982(6) 0.81063(9) 0.0234(2) Uani 1 1 d . . . . .
F2 F 0.22460(7) 0.15885(8) -0.00855(10) 0.0306(3) Uani 1 1 d . . . . .
F19 F 0.48178(8) -0.11447(6) 0.58474(9) 0.0242(2) Uani 1 1 d . . . . .
F40 F 0.38190(8) -0.04097(7) 0.59406(11) 0.0308(3) Uani 1 1 d . . . . .
F16 F 0.51189(8) 0.42800(7) 0.54434(9) 0.0278(3) Uani 1 1 d . . . . .
F11 F 0.59273(8) 0.43441(7) 0.12014(9) 0.0256(2) Uani 1 1 d . . . . .
F39 F 0.28713(8) -0.03350(7) 0.63574(10) 0.0298(3) Uani 1 1 d . . . . .
F18 F 0.36267(7) -0.06615(7) 0.41979(9) 0.0252(2) Uani 1 1 d . . . . .
F3 F 0.25596(7) 0.19436(9) 0.12194(9) 0.0286(3) Uani 1 1 d . . . . .
F36 F 0.44469(9) 0.34484(8) 0.79757(10) 0.0320(3) Uani 1 1 d . . . . .
F10 F 0.65164(8) 0.55156(8) 0.09718(10) 0.0303(3) Uani 1 1 d . . . . .
F28 F 0.70551(8) 0.08955(8) 0.79221(11) 0.0306(3) Uani 1 1 d . . . . .
F26 F 0.57269(8) 0.34136(7) 0.80750(9) 0.0283(3) Uani 1 1 d . . . . .
F41 F 0.47405(8) 0.06675(7) 0.63680(10) 0.0264(3) Uani 1 1 d . . . . .
F7 F 0.73108(8) 0.48794(7) 0.43383(9) 0.0273(3) Uani 1 1 d . . . . .
F9 F 0.74940(8) 0.63822(8) 0.24341(11) 0.0324(3) Uani 1 1 d . . . . .
F5 F 0.45696(8) 0.22791(8) -0.03434(10) 0.0304(3) Uani 1 1 d . . . . .
F1 F 0.20881(7) 0.27127(8) 0.01087(10) 0.0302(3) Uani 1 1 d . . . . .
F4 F 0.35530(8) 0.28614(11) -0.11773(9) 0.0365(4) Uani 1 1 d . . . . .
F25 F 0.68282(9) 0.37409(8) 0.97989(11) 0.0389(4) Uani 1 1 d . . . . .
F30 F 0.60663(8) 0.29120(8) 0.59112(10) 0.0294(3) Uani 1 1 d . . . . .
F29 F 0.71172(8) 0.18509(9) 0.68334(12) 0.0328(3) Uani 1 1 d . . . . .
F8 F 0.79076(9) 0.60388(8) 0.41049(11) 0.0357(3) Uani 1 1 d . . . . .
F23 F 0.64342(9) 0.15341(9) 1.07695(9) 0.0368(3) Uani 1 1 d . . . . .
F6 F 0.45449(9) 0.34324(8) -0.01669(11) 0.0337(3) Uani 1 1 d . . . . .
F12 F 0.31826(8) 0.43597(8) 0.23105(11) 0.0362(3) Uani 1 1 d . . . . .
F24 F 0.72066(9) 0.27940(10) 1.11769(10) 0.0395(4) Uani 1 1 d . . . . .
F33 F 0.27092(9) 0.29231(10) 0.43289(10) 0.0396(4) Uani 1 1 d . . . . .
F35 F 0.33166(12) 0.43019(10) 0.68653(15) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.54312(8) 0.36071(7) 0.33284(10) 0.0141(2) Uani 1 1 d . . . . .
N1 N 0.60653(8) 0.26935(7) 0.30181(10) 0.0132(2) Uani 1 1 d . . . . .
F13 F 0.25221(9) 0.53997(10) 0.26409(17) 0.0554(6) Uani 1 1 d . . . . .
F15 F 0.44053(13) 0.52327(10) 0.57744(15) 0.0506(5) Uani 1 1 d . . . . .
F34 F 0.24231(11) 0.40732(12) 0.50284(15) 0.0566(5) Uani 1 1 d . . . . .
N4 N 0.56662(8) 0.17033(7) 0.34273(10) 0.0135(2) Uani 1 1 d . . . . .
N3 N 0.49507(8) 0.25050(7) 0.37210(10) 0.0129(2) Uani 1 1 d . . . . .
F14 F 0.31022(12) 0.57938(9) 0.4359(2) 0.0610(7) Uani 1 1 d . . . . .
C17 C 0.50156(10) 0.40432(9) 0.34954(13) 0.0164(3) Uani 1 1 d . . . . .
C19 C 0.45476(9) 0.30316(9) 0.38129(11) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.61049(9) 0.14589(9) 0.31965(11) 0.0149(3) Uani 1 1 d . . . . .
C45 C 0.56319(10) 0.02653(9) 0.53564(12) 0.0162(3) Uani 1 1 d . . . . .
C47 C 0.56697(10) 0.18490(10) 0.92017(12) 0.0187(3) Uani 1 1 d . . . . .
C9 C 0.63284(9) 0.20385(9) 0.29379(11) 0.0140(3) Uani 1 1 d . . . . .
C24 C 0.55402(9) 0.10969(8) 0.37740(11) 0.0144(3) Uani 1 1 d . . . . .
C57 C 0.55100(10) 0.24907(10) 0.65759(13) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.62421(10) 0.39727(9) 0.29073(12) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.67822(10) 0.21720(10) 0.26832(12) 0.0170(3) Uani 1 1 d . . . . .
H1 H 0.702223 0.181508 0.257463 0.020 Uiso 1 1 calc R U . . .
C22 C 0.48413(10) 0.18429(9) 0.40386(11) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.68126(10) 0.29243(10) 0.26208(12) 0.0165(3) Uani 1 1 d . . . . .
H2 H 0.708129 0.317911 0.246206 0.020 Uiso 1 1 calc R U . . .
C8 C 0.25480(10) 0.21391(11) 0.05188(13) 0.0208(3) Uani 1 1 d . . . . .
C23 C 0.51272(9) 0.11626(8) 0.40836(11) 0.0143(3) Uani 1 1 d . . . . .
C14 C 0.57975(9) 0.41257(9) 0.31549(12) 0.0160(3) Uani 1 1 d . . . . .
C44 C 0.55592(10) -0.02948(9) 0.58036(12) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.41728(11) 0.28099(11) -0.03391(12) 0.0198(3) Uani 1 1 d . . . . .
C67 C 0.33498(11) 0.02048(10) 0.66049(14) 0.0211(3) Uani 1 1 d . . . . .
C46 C 0.54550(10) 0.22982(9) 0.84733(12) 0.0172(3) Uani 1 1 d . . . . .
C6 C 0.38873(9) 0.23708(9) 0.17142(11) 0.0147(3) Uani 1 1 d . . . . .
H11 H 0.382709 0.226569 0.217015 0.018 Uiso 1 1 calc R U . . .
C18 C 0.45689(9) 0.37714(9) 0.36908(12) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.32945(9) 0.23292(10) 0.07979(12) 0.0162(3) Uani 1 1 d . . . . .
C66 C 0.33721(10) 0.08068(10) 0.70802(13) 0.0190(3) Uani 1 1 d . . . . .
C34 C 0.41690(10) 0.42925(9) 0.38678(14) 0.0179(3) Uani 1 1 d . . . . .
C42 C 0.42787(10) -0.03611(9) 0.45724(13) 0.0173(3) Uani 1 1 d . . . . .
C41 C 0.43635(10) 0.02075(9) 0.41458(12) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.45716(9) 0.25679(8) 0.19616(11) 0.0128(2) Uani 1 1 d . . . . .
C26 C 0.62434(11) 0.07048(9) 0.33749(13) 0.0180(3) Uani 1 1 d . . . . .
H8 H 0.652393 0.040726 0.326866 0.022 Uiso 1 1 calc R U . . .
C12 C 0.63737(9) 0.32499(9) 0.28344(11) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.40521(10) 0.26689(9) 0.03666(12) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.46501(9) 0.27230(9) 0.12824(11) 0.0152(3) Uani 1 1 d . . . . .
H9 H 0.511239 0.286576 0.144571 0.018 Uiso 1 1 calc R U . . .
C43 C 0.48842(11) -0.06085(9) 0.54118(13) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.33709(10) 0.24728(10) 0.01158(12) 0.0176(3) Uani 1 1 d . . . . .
H10 H 0.296349 0.243688 -0.050905 0.021 Uiso 1 1 calc R U . . .
C29 C 0.71037(11) 0.50288(10) 0.35043(13) 0.0200(3) Uani 1 1 d . . . . .
C51 C 0.58731(12) 0.29370(10) 0.87270(13) 0.0214(3) Uani 1 1 d . . . . .
C59 C 0.37463(11) 0.26167(10) 0.58236(13) 0.0201(3) Uani 1 1 d . . . . .
C39 C 0.44657(12) 0.45248(10) 0.47448(15) 0.0224(3) Uani 1 1 d . . . . .
C33 C 0.64108(10) 0.47589(10) 0.19248(13) 0.0185(3) Uani 1 1 d . . . . .
C53 C 0.59912(11) 0.14858(9) 0.75510(13) 0.0185(3) Uani 1 1 d . . . . .
C69 C 0.43246(11) 0.07385(10) 0.66575(13) 0.0190(3) Uani 1 1 d . . . . .
C20 C 0.41871(10) 0.27003(9) 0.41307(13) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.386645 0.293674 0.421920 0.021 Uiso 1 1 calc R U . . .
C32 C 0.67062(11) 0.53642(11) 0.17933(14) 0.0216(3) Uani 1 1 d . . . . .
C40 C 0.50369(10) 0.05348(8) 0.45204(12) 0.0145(3) Uani 1 1 d . . . . .
C65 C 0.38872(10) 0.13470(9) 0.73489(12) 0.0171(3) Uani 1 1 d . . . . .
C55 C 0.65819(11) 0.19040(11) 0.69174(15) 0.0230(3) Uani 1 1 d . . . . .
C25 C 0.58933(11) 0.04809(9) 0.37336(13) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.588958 -0.000303 0.392131 0.022 Uiso 1 1 calc R U . . .
C31 C 0.72022(11) 0.57987(11) 0.25335(16) 0.0234(4) Uani 1 1 d . . . . .
C52 C 0.54435(10) 0.20158(9) 0.71126(12) 0.0160(3) Uani 1 1 d . . . . .
C68 C 0.38317(11) 0.01715(10) 0.63992(14) 0.0216(3) Uani 1 1 d . . . . .
C56 C 0.60507(11) 0.24398(11) 0.64592(14) 0.0215(3) Uani 1 1 d . . . . .
C21 C 0.43810(11) 0.19805(9) 0.42878(13) 0.0185(3) Uani 1 1 d . . . . .
H6 H 0.423130 0.162984 0.452561 0.022 Uiso 1 1 calc R U . . .
C30 C 0.74095(11) 0.56302(11) 0.33920(15) 0.0230(3) Uani 1 1 d . . . . .
C63 C 0.40526(12) 0.32949(11) 0.70776(15) 0.0252(4) Uani 1 1 d . . . . .
C48 C 0.62461(12) 0.20054(12) 1.01005(14) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.56072(11) 0.48463(9) 0.32368(15) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.578387 0.528873 0.316273 0.026 Uiso 1 1 calc R U . . .
C64 C 0.43853(10) 0.13482(9) 0.71523(12) 0.0162(3) Uani 1 1 d . . . . .
C16 C 0.51323(11) 0.47961(10) 0.34379(16) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.491546 0.519545 0.352511 0.027 Uiso 1 1 calc R U . . .
C54 C 0.65458(11) 0.14211(10) 0.74682(14) 0.0217(3) Uani 1 1 d . . . . .
C49 C 0.66426(13) 0.26403(13) 1.03123(14) 0.0273(4) Uani 1 1 d . . . . .
C28 C 0.65927(10) 0.45854(9) 0.27729(13) 0.0165(3) Uani 1 1 d . . . . .
C58 C 0.42322(10) 0.27144(9) 0.67634(13) 0.0177(3) Uani 1 1 d . . . . .
C50 C 0.64488(13) 0.31168(12) 0.96138(15) 0.0265(4) Uani 1 1 d . . . . .
C60 C 0.31464(13) 0.30563(13) 0.52321(15) 0.0284(4) Uani 1 1 d . . . . .
C35 C 0.34966(11) 0.45807(11) 0.31587(17) 0.0256(4) Uani 1 1 d . . . . .
C62 C 0.34545(15) 0.37504(13) 0.65096(19) 0.0354(5) Uani 1 1 d . . . . .
C38 C 0.41089(16) 0.50192(12) 0.4922(2) 0.0339(5) Uani 1 1 d . . . . .
C37 C 0.34484(15) 0.53038(12) 0.4200(3) 0.0402(7) Uani 1 1 d . . . . .
C36 C 0.31485(12) 0.51005(12) 0.3327(2) 0.0367(6) Uani 1 1 d . . . . .
C61 C 0.29996(14) 0.36357(15) 0.55783(19) 0.0362(5) Uani 1 1 d . . . . .
B1 B 0.48766(11) 0.20939(10) 0.73757(13) 0.0157(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
P1 N4 1.7860(14) . ?
P1 N1 1.7873(15) . ?
P1 N3 1.7977(14) . ?
P1 N2 1.7981(14) . ?
P1 C1 1.8168(16) . ?
F21 C45 1.336(2) . ?
F37 C65 1.347(2) . ?
F22 C47 1.353(2) . ?
F32 C59 1.349(2) . ?
F38 C66 1.343(2) . ?
F17 C41 1.339(2) . ?
F20 C44 1.330(2) . ?
F31 C57 1.348(2) . ?
F27 C53 1.349(2) . ?
F2 C8 1.340(2) . ?
F19 C43 1.331(2) . ?
F40 C68 1.345(2) . ?
F16 C39 1.332(3) . ?
F11 C33 1.339(2) . ?
F39 C67 1.335(2) . ?
F18 C42 1.332(2) . ?
F3 C8 1.324(2) . ?
F36 C63 1.350(3) . ?
F10 C32 1.326(2) . ?
F28 C54 1.344(2) . ?
F26 C51 1.350(2) . ?
F41 C69 1.355(2) . ?
F7 C29 1.333(2) . ?
F9 C31 1.329(2) . ?
F5 C7 1.334(2) . ?
F1 C8 1.348(2) . ?
F4 C7 1.327(2) . ?
F25 C50 1.347(2) . ?
F30 C56 1.344(2) . ?
F29 C55 1.334(2) . ?
F8 C30 1.331(2) . ?
F23 C48 1.342(3) . ?
F6 C7 1.340(2) . ?
F12 C35 1.327(3) . ?
F24 C49 1.341(2) . ?
F33 C60 1.347(3) . ?
F35 C62 1.339(3) . ?
N2 C17 1.413(2) . ?
N2 C14 1.426(2) . ?
N1 C9 1.387(2) . ?
N1 C12 1.392(2) . ?
F13 C36 1.329(3) . ?
F15 C38 1.337(3) . ?
F34 C61 1.340(3) . ?
N4 C27 1.385(2) . ?
N4 C24 1.393(2) . ?
N3 C19 1.415(2) . ?
N3 C22 1.429(2) . ?
F14 C37 1.342(3) . ?
C17 C18 1.371(2) . ?
C17 C16 1.416(2) . ?
C19 C18 1.374(2) . ?
C19 C20 1.409(2) . ?
C27 C9 1.381(2) . ?
C27 C26 1.405(2) . ?
C45 C44 1.385(2) . ?
C45 C40 1.392(2) . ?
C47 C46 1.384(3) . ?
C47 C48 1.387(3) . ?
C9 C10 1.401(2) . ?
C24 C23 1.378(2) . ?
C24 C25 1.415(2) . ?
C57 C56 1.388(3) . ?
C57 C52 1.391(2) . ?
C13 C14 1.377(2) . ?
C13 C12 1.377(2) . ?
C13 C28 1.484(2) . ?
C10 C11 1.383(2) . ?
C10 H1 0.9500 . ?
C22 C23 1.383(2) . ?
C22 C21 1.409(2) . ?
C11 C12 1.417(2) . ?
C11 H2 0.9500 . ?
C8 C5 1.505(3) . ?
C23 C40 1.485(2) . ?
C14 C15 1.422(2) . ?
C44 C43 1.380(3) . ?
C7 C3 1.507(2) . ?
C67 C68 1.373(3) . ?
C67 C66 1.386(3) . ?
C46 C51 1.399(3) . ?
C46 B1 1.656(3) . ?
C6 C5 1.389(2) . ?
C6 C1 1.395(2) . ?
C6 H11 0.9500 . ?
C18 C34 1.490(2) . ?
C5 C4 1.395(3) . ?
C66 C65 1.382(3) . ?
C34 C39 1.386(3) . ?
C34 C35 1.390(3) . ?
C42 C41 1.385(2) . ?
C42 C43 1.389(3) . ?
C41 C40 1.393(2) . ?
C1 C2 1.397(2) . ?
C26 C25 1.377(3) . ?
C26 H8 0.9500 . ?
C3 C4 1.386(3) . ?
C3 C2 1.393(2) . ?
C2 H9 0.9500 . ?
C4 H10 0.9500 . ?
C29 C30 1.385(3) . ?
C29 C28 1.391(3) . ?
C51 C50 1.383(3) . ?
C59 C60 1.384(3) . ?
C59 C58 1.392(3) . ?
C39 C38 1.385(3) . ?
C33 C28 1.388(3) . ?
C33 C32 1.393(3) . ?
C53 C54 1.379(3) . ?
C53 C52 1.394(3) . ?
C69 C68 1.389(3) . ?
C69 C64 1.390(2) . ?
C20 C21 1.360(2) . ?
C20 H5 0.9500 . ?
C32 C31 1.381(3) . ?
C65 C64 1.395(2) . ?
C55 C56 1.383(3) . ?
C55 C54 1.384(3) . ?
C25 H7 0.9500 . ?
C31 C30 1.383(3) . ?
C52 B1 1.650(3) . ?
C21 H6 0.9500 . ?
C63 C58 1.385(3) . ?
C63 C62 1.391(3) . ?
C48 C49 1.376(3) . ?
C15 C16 1.353(3) . ?
C15 H3 0.9500 . ?
C64 B1 1.654(3) . ?
C16 H4 0.9500 . ?
C49 C50 1.384(3) . ?
C58 B1 1.652(3) . ?
C60 C61 1.378(4) . ?
C35 C36 1.391(3) . ?
C62 C61 1.382(4) . ?
C38 C37 1.379(4) . ?
C37 C36 1.364(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 P1 N1 82.15(7) . . ?
N4 P1 N3 88.21(6) . . ?
N1 P1 N3 158.21(7) . . ?
N4 P1 N2 155.48(7) . . ?
N1 P1 N2 88.35(7) . . ?
N3 P1 N2 92.57(7) . . ?
N4 P1 C1 102.47(7) . . ?
N1 P1 C1 99.40(7) . . ?
N3 P1 C1 101.75(7) . . ?
N2 P1 C1 101.35(7) . . ?
C17 N2 C14 104.19(13) . . ?
C17 N2 P1 126.60(11) . . ?
C14 N2 P1 128.14(12) . . ?
C9 N1 C12 106.40(14) . . ?
C9 N1 P1 116.87(11) . . ?
C12 N1 P1 135.95(12) . . ?
C27 N4 C24 106.14(13) . . ?
C27 N4 P1 117.00(11) . . ?
C24 N4 P1 136.66(12) . . ?
C19 N3 C22 103.55(13) . . ?
C19 N3 P1 126.51(11) . . ?
C22 N3 P1 129.15(11) . . ?
C18 C17 N2 124.55(15) . . ?
C18 C17 C16 125.23(16) . . ?
N2 C17 C16 110.22(15) . . ?
C18 C19 C20 125.30(15) . . ?
C18 C19 N3 123.81(15) . . ?
C20 C19 N3 110.61(14) . . ?
C9 C27 N4 110.63(14) . . ?
C9 C27 C26 138.70(16) . . ?
N4 C27 C26 110.33(14) . . ?
F21 C45 C44 118.17(16) . . ?
F21 C45 C40 120.00(15) . . ?
C44 C45 C40 121.82(16) . . ?
F22 C47 C46 121.04(16) . . ?
F22 C47 C48 114.97(17) . . ?
C46 C47 C48 123.95(17) . . ?
C27 C9 N1 110.19(14) . . ?
C27 C9 C10 139.24(16) . . ?
N1 C9 C10 110.35(14) . . ?
C23 C24 N4 120.53(14) . . ?
C23 C24 C25 130.74(15) . . ?
N4 C24 C25 108.73(14) . . ?
F31 C57 C56 115.24(16) . . ?
F31 C57 C52 120.50(16) . . ?
C56 C57 C52 124.26(17) . . ?
C14 C13 C12 118.52(15) . . ?
C14 C13 C28 119.35(15) . . ?
C12 C13 C28 122.06(16) . . ?
C11 C10 C9 106.61(15) . . ?
C11 C10 H1 126.7 . . ?
C9 C10 H1 126.7 . . ?
C23 C22 C21 124.35(15) . . ?
C23 C22 N3 125.99(15) . . ?
C21 C22 N3 109.65(14) . . ?
C10 C11 C12 108.20(15) . . ?
C10 C11 H2 125.9 . . ?
C12 C11 H2 125.9 . . ?
F3 C8 F2 107.62(17) . . ?
F3 C8 F1 107.54(17) . . ?
F2 C8 F1 106.23(16) . . ?
F3 C8 C5 112.54(15) . . ?
F2 C8 C5 111.56(16) . . ?
F1 C8 C5 111.05(16) . . ?
C24 C23 C22 118.36(14) . . ?
C24 C23 C40 121.00(14) . . ?
C22 C23 C40 120.47(15) . . ?
C13 C14 C15 124.10(15) . . ?
C13 C14 N2 126.73(15) . . ?
C15 C14 N2 109.11(15) . . ?
F20 C44 C43 119.25(16) . . ?
F20 C44 C45 120.88(17) . . ?
C43 C44 C45 119.85(16) . . ?
F4 C7 F5 107.55(16) . . ?
F4 C7 F6 107.34(17) . . ?
F5 C7 F6 105.95(17) . . ?
F4 C7 C3 112.77(16) . . ?
F5 C7 C3 111.44(16) . . ?
F6 C7 C3 111.43(15) . . ?
F39 C67 C68 120.65(17) . . ?
F39 C67 C66 120.51(18) . . ?
C68 C67 C66 118.84(17) . . ?
C47 C46 C51 113.54(17) . . ?
C47 C46 B1 127.07(15) . . ?
C51 C46 B1 118.51(15) . . ?
C5 C6 C1 119.66(15) . . ?
C5 C6 H11 120.2 . . ?
C1 C6 H11 120.2 . . ?
C17 C18 C19 120.33(15) . . ?
C17 C18 C34 119.15(14) . . ?
C19 C18 C34 120.20(15) . . ?
C6 C5 C4 121.23(16) . . ?
C6 C5 C8 120.39(16) . . ?
C4 C5 C8 118.37(16) . . ?
F38 C66 C65 121.25(17) . . ?
F38 C66 C67 119.60(17) . . ?
C65 C66 C67 119.15(17) . . ?
C39 C34 C35 117.58(18) . . ?
C39 C34 C18 121.10(17) . . ?
C35 C34 C18 121.29(18) . . ?
F18 C42 C41 121.03(17) . . ?
F18 C42 C43 119.97(16) . . ?
C41 C42 C43 118.99(16) . . ?
F17 C41 C42 118.28(16) . . ?
F17 C41 C40 119.27(15) . . ?
C42 C41 C40 122.45(16) . . ?
C6 C1 C2 119.44(15) . . ?
C6 C1 P1 121.02(12) . . ?
C2 C1 P1 119.54(13) . . ?
C25 C26 C27 106.67(15) . . ?
C25 C26 H8 126.7 . . ?
C27 C26 H8 126.7 . . ?
C13 C12 N1 119.97(15) . . ?
C13 C12 C11 131.59(16) . . ?
N1 C12 C11 108.41(14) . . ?
C4 C3 C2 120.71(15) . . ?
C4 C3 C7 121.19(16) . . ?
C2 C3 C7 118.08(16) . . ?
C3 C2 C1 120.17(16) . . ?
C3 C2 H9 119.9 . . ?
C1 C2 H9 119.9 . . ?
F19 C43 C44 119.52(17) . . ?
F19 C43 C42 120.42(17) . . ?
C44 C43 C42 120.05(15) . . ?
C3 C4 C5 118.79(16) . . ?
C3 C4 H10 120.6 . . ?
C5 C4 H10 120.6 . . ?
F7 C29 C30 118.34(17) . . ?
F7 C29 C28 120.07(16) . . ?
C30 C29 C28 121.59(18) . . ?
F26 C51 C50 116.31(17) . . ?
F26 C51 C46 119.23(17) . . ?
C50 C51 C46 124.45(18) . . ?
F32 C59 C60 115.69(18) . . ?
F32 C59 C58 119.34(17) . . ?
C60 C59 C58 124.97(19) . . ?
F16 C39 C38 118.3(2) . . ?
F16 C39 C34 119.72(17) . . ?
C38 C39 C34 122.0(2) . . ?
F11 C33 C28 119.66(16) . . ?
F11 C33 C32 118.29(17) . . ?
C28 C33 C32 122.04(18) . . ?
F27 C53 C54 116.18(17) . . ?
F27 C53 C52 119.22(16) . . ?
C54 C53 C52 124.59(17) . . ?
F41 C69 C68 114.75(15) . . ?
F41 C69 C64 121.35(16) . . ?
C68 C69 C64 123.88(17) . . ?
C21 C20 C19 107.62(15) . . ?
C21 C20 H5 126.2 . . ?
C19 C20 H5 126.2 . . ?
F10 C32 C31 120.83(17) . . ?
F10 C32 C33 120.37(19) . . ?
C31 C32 C33 118.80(18) . . ?
C45 C40 C41 116.83(15) . . ?
C45 C40 C23 120.39(15) . . ?
C41 C40 C23 122.73(15) . . ?
F37 C65 C66 116.02(16) . . ?
F37 C65 C64 119.31(15) . . ?
C66 C65 C64 124.67(16) . . ?
F29 C55 C56 121.15(19) . . ?
F29 C55 C54 120.53(19) . . ?
C56 C55 C54 118.32(18) . . ?
C26 C25 C24 108.12(15) . . ?
C26 C25 H7 125.9 . . ?
C24 C25 H7 125.9 . . ?
F9 C31 C32 120.53(19) . . ?
F9 C31 C30 118.85(19) . . ?
C32 C31 C30 120.62(17) . . ?
C57 C52 C53 113.22(16) . . ?
C57 C52 B1 126.99(15) . . ?
C53 C52 B1 119.19(15) . . ?
F40 C68 C67 119.63(17) . . ?
F40 C68 C69 120.33(18) . . ?
C67 C68 C69 120.04(17) . . ?
F30 C56 C55 119.73(18) . . ?
F30 C56 C57 120.49(18) . . ?
C55 C56 C57 119.78(18) . . ?
C20 C21 C22 108.49(15) . . ?
C20 C21 H6 125.8 . . ?
C22 C21 H6 125.8 . . ?
F8 C30 C31 119.96(17) . . ?
F8 C30 C29 120.53(19) . . ?
C31 C30 C29 119.50(19) . . ?
F36 C63 C58 121.46(18) . . ?
F36 C63 C62 115.04(19) . . ?
C58 C63 C62 123.5(2) . . ?
F23 C48 C49 119.25(19) . . ?
F23 C48 C47 120.59(18) . . ?
C49 C48 C47 120.14(19) . . ?
C16 C15 C14 108.56(15) . . ?
C16 C15 H3 125.7 . . ?
C14 C15 H3 125.7 . . ?
C69 C64 C65 113.38(15) . . ?
C69 C64 B1 127.11(16) . . ?
C65 C64 B1 118.80(15) . . ?
C15 C16 C17 107.91(16) . . ?
C15 C16 H4 126.0 . . ?
C17 C16 H4 126.0 . . ?
F28 C54 C53 120.59(19) . . ?
F28 C54 C55 119.61(18) . . ?
C53 C54 C55 119.80(18) . . ?
F24 C49 C48 120.8(2) . . ?
F24 C49 C50 120.6(2) . . ?
C48 C49 C50 118.65(19) . . ?
C33 C28 C29 117.42(16) . . ?
C33 C28 C13 122.39(16) . . ?
C29 C28 C13 120.15(16) . . ?
C63 C58 C59 113.57(18) . . ?
C63 C58 B1 127.61(17) . . ?
C59 C58 B1 118.38(15) . . ?
F25 C50 C51 120.7(2) . . ?
F25 C50 C49 120.03(19) . . ?
C51 C50 C49 119.27(18) . . ?
F33 C60 C61 120.1(2) . . ?
F33 C60 C59 120.8(2) . . ?
C61 C60 C59 119.1(2) . . ?
F12 C35 C34 119.69(19) . . ?
F12 C35 C36 119.5(2) . . ?
C34 C35 C36 120.8(2) . . ?
F35 C62 C61 119.7(2) . . ?
F35 C62 C63 120.0(2) . . ?
C61 C62 C63 120.3(2) . . ?
F15 C38 C37 120.3(2) . . ?
F15 C38 C39 120.9(3) . . ?
C37 C38 C39 118.8(3) . . ?
F14 C37 C36 119.7(3) . . ?
F14 C37 C38 119.5(3) . . ?
C36 C37 C38 120.7(2) . . ?
F13 C36 C37 119.6(2) . . ?
F13 C36 C35 120.5(3) . . ?
C37 C36 C35 120.0(2) . . ?
F34 C61 C60 121.0(2) . . ?
F34 C61 C62 120.5(2) . . ?
C60 C61 C62 118.5(2) . . ?
C52 B1 C58 113.64(14) . . ?
C52 B1 C64 113.50(13) . . ?
C58 B1 C64 101.41(14) . . ?
C52 B1 C46 100.63(14) . . ?
C58 B1 C46 113.94(14) . . ?
C64 B1 C46 114.33(14) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.057

