#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:26:51 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4348693
loop_
_publ_author_name
'Beşli, Serap'
'Mutlu Balcı, Ceylan'
'Cantürk, Hakan'
'Doğan, Semih'
'Yuksel, Fatma'
'Allen, Christopher W.'
_publ_section_title
;
 Unexpected Ring Expansion of a Four-Membered Cyclophosphazane.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7832
_journal_page_last               7834
_journal_paper_doi               10.1021/acs.inorgchem.6b01533
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C17 H30 Cl6 F6 N8 O2 P6'
_chemical_formula_weight         891.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5600(9)
_cell_length_b                   29.075(3)
_cell_length_c                   21.4073(18)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.0558
_cell_measurement_theta_min      2.4438
_cell_volume                     7195.1(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109341
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.40
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.245
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0120P)²+17.6786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6583
_reflns_number_total             8997
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;


TITL 15gtu168_315_HC_F6_04_6_YENI in Pbcn
CELL  0.71073  11.5600  29.0746  21.4073   90.000   90.000   90.000
ZERR    8.00   0.00090   0.00250   0.00180   0.0000   0.0000   0.0000
LATT 1
SYMM 1/2-X, 1/2-Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C  H  N  O  F  P  Cl
UNIT 136  240  64  16  48  48  48
REM Solution 1  R1  0.163  Rweak  0.014,  Alpha= 0.0360  in Pbcn
REM Formula:  C17 N5 O5 F6 P6
L.S. 10
ACTA
EQIV $1 x-1/2, -y+3/2, -z+1
HTAB C1 N4_$1
HTAB C1 F6
EQIV $2 -x+1, y, -z+1/2
HTAB C5 N2_$2
HTAB C5 N6_$2
HTAB C7 Cl4
BOND $H
FMAP 2
PLAN 1
SADI C7 C8A C7 C8B
SADI C8A C9A C8B C9B
SADI C9A C10A C9B C10B
SADI C10A C11A C10B C11B
EXYZ C10A C10B
EADP C10A C10B
SIZE 0.245 0.261 0.34
CONF
FREE P4   P5
FREE P4   P6
TEMP -100.150
WGHT    0.012000   17.678600
FVAR       0.17816   0.65948
P1    6    0.775682    0.495137    0.457163    11.00000    0.02869    0.03373 =
         0.03060    0.00442    0.00872    0.00157
P2    6    0.844293    0.529837    0.344974    11.00000    0.02915    0.03633 =
         0.02691   -0.00258    0.01084   -0.00288
P3    6    0.668084    0.573099    0.410224    11.00000    0.02736    0.03145 =
         0.02374   -0.00133    0.00464    0.00129
P4    6    0.639289    0.672413    0.407810    11.00000    0.02812    0.03187 =
         0.03313   -0.00294    0.00267   -0.00522
P5    6    0.445315    0.684668    0.472741    11.00000    0.03169    0.02759 =
         0.03075   -0.00797    0.00201   -0.00337
P6    6    0.464397    0.621994    0.376174    11.00000    0.02674    0.02857 =
         0.02639   -0.00526    0.00084   -0.00046
N1    3    0.864178    0.495519    0.401097    11.00000    0.03783    0.04076 =
         0.03954    0.00314    0.01578    0.00984
N2    3    0.742012    0.564698    0.348321    11.00000    0.03429    0.03805 =
         0.02732    0.00165    0.00798    0.00462
N3    3    0.689033    0.536333    0.464493    11.00000    0.02948    0.03559 =
         0.02679    0.00062    0.00939    0.00256
N4    3    0.571721    0.703176    0.457332    11.00000    0.03267    0.03337 =
         0.03704   -0.00795    0.00033   -0.00515
N5    3    0.396426    0.642613    0.434351    11.00000    0.02604    0.02763 =
         0.03153   -0.00798    0.00143   -0.00329
N6    3    0.567410    0.653269    0.350292    11.00000    0.02958    0.03283 =
         0.02984    0.00146    0.00066   -0.00114
N7    3    0.696009    0.625427    0.440867    11.00000    0.02896    0.03347 =
         0.02819   -0.00300   -0.00089   -0.00275
N8    3    0.526848    0.572152    0.393875    11.00000    0.02875    0.02550 =
         0.03234   -0.00574    0.00354    0.00044
O1    4    0.357636    0.726234    0.469246    11.00000    0.03381    0.02877 =
         0.04906   -0.01404    0.00300   -0.00194
O2    4    0.376201    0.607225    0.324589    11.00000    0.03175    0.03573 =
         0.03146   -0.00874   -0.00487    0.00127
CL1   7    0.687871    0.435972    0.455061    11.00000    0.05008    0.03568 =
         0.05641    0.00370    0.01177   -0.00598
CL2   7    0.864447    0.488460    0.536156    11.00000    0.03401    0.06181 =
         0.04086    0.01075    0.00134    0.00658
CL3   7    0.829426    0.493483    0.266355    11.00000    0.05053    0.05518 =
         0.04154   -0.02016    0.01281   -0.01263
CL4   7    0.992763    0.563239    0.331269    11.00000    0.03550    0.05885 =
         0.03385   -0.00516    0.01037   -0.01519
CL5   7    0.769813    0.710732    0.377285    11.00000    0.03600    0.04716 =
         0.05745    0.00560    0.00700   -0.01329
CL6   7    0.439227    0.668366    0.563995    11.00000    0.06307    0.05214 =
         0.03021   -0.00645    0.00105   -0.01758
F1    5    0.076931    0.726241    0.396681    11.00000    0.03422    0.06506 =
         0.09166   -0.01409   -0.00160    0.01061
F2    5    0.212213    0.779070    0.393659    11.00000    0.06697    0.02906 =
         0.07778   -0.01056   -0.00861    0.01049
F3    5    0.205704    0.738298    0.289120    11.00000    0.07620    0.04578 =
         0.05829    0.00588   -0.01394    0.01057
F4    5    0.359305    0.716485    0.340103    11.00000    0.03868    0.04685 =
         0.04863   -0.00018    0.00194   -0.00538
F5    5    0.115911    0.662550    0.283342    11.00000    0.03926    0.06572 =
         0.06747   -0.01482   -0.02237    0.00677
F6    5    0.176573    0.638639    0.373462    11.00000    0.03382    0.04308 =
         0.04804   -0.00813    0.00412   -0.00713
C1    1    0.236838    0.716975    0.460805    11.00000    0.03210    0.03734 =
         0.05365   -0.01385    0.00732    0.00364
AFIX  23
H1A   2    0.192323    0.732563    0.494161    11.00000   -1.20000
H1B   2    0.223195    0.683479    0.464644    11.00000   -1.20000
AFIX   0
C2    1    0.194229    0.733138    0.398232    11.00000    0.04043    0.03756 =
         0.06444   -0.01452   -0.00475    0.00814
C3    1    0.241817    0.712120    0.337943    11.00000    0.04389    0.03932 =
         0.04924   -0.00001   -0.00569    0.00557
C4    1    0.209117    0.661564    0.321240    11.00000    0.03384    0.03611 =
         0.04215   -0.00827   -0.00993    0.00155
C5    1    0.303972    0.635303    0.286137    11.00000    0.03785    0.04947 =
         0.03106   -0.00694   -0.00823    0.00383
AFIX  23
H5A   2    0.266953    0.615528    0.254235    11.00000   -1.20000
H5B   2    0.353292    0.657820    0.263907    11.00000   -1.20000
AFIX   0
C6    1    0.774608    0.629874    0.495840    11.00000    0.04347    0.04110 =
         0.03238   -0.01060   -0.00619   -0.00022
AFIX  23
H6A   2    0.751683    0.607024    0.527813    11.00000   -1.20000
H6B   2    0.764876    0.660861    0.514278    11.00000   -1.20000
AFIX   0
C7    1    0.901640    0.622748    0.479659    11.00000    0.03481    0.05490 =
         0.05260   -0.00789   -0.00581   -0.00318
AFIX  23
H7A   2    0.928225    0.648265    0.452612    11.00000   -1.20000
H7B   2    0.910334    0.593705    0.455980    11.00000   -1.20000
AFIX   0
PART 1
C8A   1    0.979012    0.620747    0.539705    21.00000    0.04279    0.06059 =
         0.08238   -0.01582   -0.01686    0.00413
AFIX  23
H8A1  2    0.952018    0.595032    0.566283    21.00000   -1.20000
H8A2  2    1.059557    0.613903    0.527035    21.00000   -1.20000
AFIX   0
C9A   1    0.978776    0.663094    0.577075    21.00000    0.06287    0.05138 =
         0.07158    0.00673   -0.01828    0.00091
AFIX  23
H9A1  2    0.900661    0.669318    0.594043    21.00000   -1.20000
H9A2  2    1.003543    0.689732    0.551562    21.00000   -1.20000
AFIX   0
C10A  1    1.068771    0.653560    0.632181    21.00000    0.07324    0.21456 =
         0.08015   -0.04473   -0.03714    0.02126
AFIX  23
H10A  2    1.049117    0.625725    0.656612    21.00000   -1.20000
H10B  2    1.149545    0.651606    0.617045    21.00000   -1.20000
AFIX   0
C11A  1    1.047196    0.694009    0.665016    21.00000    0.09938    0.16137 =
         0.13378    0.07280   -0.02658    0.01121
AFIX 137
H11A  2    1.047386    0.720091    0.636018    21.00000   -1.50000
H11B  2    1.107458    0.698480    0.696637    21.00000   -1.50000
H11C  2    0.971563    0.691922    0.685499    21.00000   -1.50000
AFIX   0
PART 2
C8B   1    0.989292    0.644026    0.525020   -21.00000    0.05702    0.04900 =
         0.04479   -0.00712   -0.00646   -0.01165
AFIX  23
H8B1  2    1.068870    0.638441    0.509705   -21.00000   -1.20000
H8B2  2    0.977046    0.677677    0.527495   -21.00000   -1.20000
AFIX   0
C9B   1    0.974836    0.623254    0.587766   -21.00000    0.07292    0.04811 =
         0.03773   -0.01973    0.00158   -0.00080
AFIX  23
H9B1  2    0.994936    0.590156    0.587330   -21.00000   -1.20000
H9B2  2    0.894510    0.626898    0.603020   -21.00000   -1.20000
AFIX   0
C10B  1    1.068771    0.653560    0.632181   -21.00000    0.07324    0.21456 =
         0.08015   -0.04473   -0.03714    0.02126
AFIX  23
H10C  2    1.149694    0.652147    0.617166   -21.00000   -1.20000
H10D  2    1.044630    0.685763    0.639651   -21.00000   -1.20000
AFIX   0
C11B  1    1.046296    0.624644    0.681302   -21.00000    0.09662    0.11960 =
         0.08320   -0.02203   -0.05523    0.01442
AFIX 137
H11D  2    0.966923    0.629550    0.695938   -21.00000   -1.50000
H11E  2    1.100538    0.631048    0.715392   -21.00000   -1.50000
H11F  2    1.055362    0.592665    0.667686   -21.00000   -1.50000
AFIX   0
PART 0
C12   1    0.456597    0.530165    0.404574    11.00000    0.02981    0.03104 =
         0.03482   -0.00218    0.00689   -0.00187
AFIX  23
H12A  2    0.374653    0.539121    0.410291    11.00000   -1.20000
H12B  2    0.482875    0.515089    0.443537    11.00000   -1.20000
AFIX   0
C13   1    0.465009    0.496006    0.351042    11.00000    0.03732    0.03302 =
         0.03527   -0.00720    0.00710   -0.00412
AFIX  23
H13A  2    0.444049    0.511472    0.311427    11.00000   -1.20000
H13B  2    0.545689    0.484915    0.347343    11.00000   -1.20000
AFIX   0
C14   1    0.384840    0.455367    0.361771    11.00000    0.04273    0.03925 =
         0.04662   -0.00442    0.00369   -0.00900
AFIX  23
H14A  2    0.404366    0.440708    0.402158    11.00000   -1.20000
H14B  2    0.304114    0.466569    0.364409    11.00000   -1.20000
AFIX   0
C15   1    0.393461    0.419815    0.310166    11.00000    0.05424    0.03422 =
         0.04971   -0.00058   -0.00272   -0.00389
AFIX  23
H15A  2    0.386772    0.435682    0.269408    11.00000   -1.20000
H15B  2    0.471002    0.405422    0.311965    11.00000   -1.20000
AFIX   0
C16   1    0.303707    0.382574    0.313122    11.00000    0.07168    0.04996 =
         0.08003    0.00529   -0.01460   -0.01872
AFIX  23
H16A  2    0.225774    0.396683    0.312462    11.00000   -1.20000
H16B  2    0.312028    0.365562    0.352930    11.00000   -1.20000
AFIX   0
C17   1    0.314526    0.349252    0.259128    11.00000    0.13598    0.05894 =
         0.09669   -0.01437   -0.03623   -0.03742
AFIX 137
H17A  2    0.309047    0.366131    0.219614    11.00000   -1.50000
H17B  2    0.252120    0.326500    0.261403    11.00000   -1.50000
H17C  2    0.389418    0.333547    0.261404    11.00000   -1.50000
AFIX   0
HKLF 4
 
REM  15gtu168_315_HC_F6_04_6_YENI in Pbcn
REM R1 =  0.0587 for    6583 Fo > 4sig(Fo)  and  0.0894 for all    8997 data
REM    437 parameters refined using      4 restraints
 
END  
     
WGHT      0.0120     17.6784 

REM Highest difference peak  0.483,  deepest hole -0.365,  1-sigma level  0.080
Q1    1   0.9182  0.6393  0.5603  11.00000  0.05    0.48
_iucr_refine_instructions_details
;
_cod_data_source_file            ic6b01533_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        7195.1(10)
_cod_database_code               4348693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.77568(8) 0.49514(3) 0.45716(4) 0.0310(2) Uani d . . . 1.0 . .
P P2 0.84429(8) 0.52984(3) 0.34497(4) 0.0308(2) Uani d . . . 1.0 . .
P P3 0.66808(8) 0.57310(3) 0.41022(4) 0.0275(2) Uani d . . . 1.0 . .
P P4 0.63929(8) 0.67241(3) 0.40781(5) 0.0310(2) Uani d . . . 1.0 . .
P P5 0.44532(8) 0.68467(3) 0.47274(4) 0.0300(2) Uani d . . . 1.0 . .
P P6 0.46440(8) 0.62199(3) 0.37617(4) 0.02723(19) Uani d . . . 1.0 . .
N N1 0.8642(3) 0.49552(11) 0.40110(15) 0.0394(8) Uani d . . . 1.0 . .
N N2 0.7420(3) 0.56470(10) 0.34832(13) 0.0332(7) Uani d . . . 1.0 . .
N N3 0.6890(2) 0.53633(10) 0.46449(13) 0.0306(7) Uani d . . . 1.0 . .
N N4 0.5717(3) 0.70318(10) 0.45733(14) 0.0344(7) Uani d . . . 1.0 . .
N N5 0.3964(2) 0.64261(9) 0.43435(13) 0.0284(6) Uani d . . . 1.0 . .
N N6 0.5674(2) 0.65327(10) 0.35029(13) 0.0308(7) Uani d . . . 1.0 . .
N N7 0.6960(2) 0.62543(10) 0.44087(13) 0.0302(7) Uani d . . . 1.0 . .
N N8 0.5268(2) 0.57215(9) 0.39387(13) 0.0289(6) Uani d . . . 1.0 . .
O O1 0.3576(2) 0.72623(8) 0.46925(12) 0.0372(6) Uani d . . . 1.0 . .
O O2 0.3762(2) 0.60723(8) 0.32459(11) 0.0330(6) Uani d . . . 1.0 . .
Cl Cl1 0.68787(9) 0.43597(3) 0.45506(5) 0.0474(3) Uani d . . . 1.0 . .
Cl Cl2 0.86445(8) 0.48846(4) 0.53616(5) 0.0456(3) Uani d . . . 1.0 . .
Cl Cl3 0.82943(9) 0.49348(4) 0.26635(5) 0.0491(3) Uani d . . . 1.0 . .
Cl Cl4 0.99276(8) 0.56324(4) 0.33127(4) 0.0427(2) Uani d . . . 1.0 . .
Cl Cl5 0.76981(9) 0.71073(4) 0.37728(5) 0.0469(3) Uani d . . . 1.0 . .
Cl Cl6 0.43923(10) 0.66837(4) 0.56399(5) 0.0485(3) Uani d . . . 1.0 . .
F F1 0.0769(2) 0.72624(9) 0.39668(14) 0.0636(8) Uani d . . . 1.0 . .
F F2 0.2122(2) 0.77907(7) 0.39366(13) 0.0579(7) Uani d . . . 1.0 . .
F F3 0.2057(2) 0.73830(8) 0.28912(12) 0.0601(7) Uani d . . . 1.0 . .
F F4 0.35930(19) 0.71648(8) 0.34010(11) 0.0447(6) Uani d . . . 1.0 . .
F F5 0.1159(2) 0.66255(9) 0.28334(12) 0.0575(7) Uani d . . . 1.0 . .
F F6 0.17657(18) 0.63864(7) 0.37346(11) 0.0416(5) Uani d . . . 1.0 . .
C C1 0.2368(3) 0.71697(14) 0.46081(19) 0.0410(9) Uani d . . . 1.0 . .
H H1A 0.1923 0.7326 0.4942 0.049 Uiso calc U . R 1.0 . .
H H1B 0.2232 0.6835 0.4646 0.049 Uiso calc U . R 1.0 . .
C C2 0.1942(4) 0.73314(14) 0.3982(2) 0.0475(11) Uani d . . . 1.0 . .
C C3 0.2418(4) 0.71212(14) 0.3379(2) 0.0442(10) Uani d . . . 1.0 . .
C C4 0.2091(3) 0.66156(13) 0.32124(19) 0.0374(9) Uani d . . . 1.0 . .
C C5 0.3040(3) 0.63530(14) 0.28614(18) 0.0395(9) Uani d . . . 1.0 . .
H H5A 0.267 0.6155 0.2542 0.047 Uiso calc U . R 1.0 . .
H H5B 0.3533 0.6578 0.2639 0.047 Uiso calc U . R 1.0 . .
C C6 0.7746(3) 0.62987(14) 0.49584(17) 0.0390(9) Uani d . . . 1.0 . .
H H6A 0.7517 0.607 0.5278 0.047 Uiso calc U . R 1.0 . .
H H6B 0.7649 0.6609 0.5143 0.047 Uiso calc U . R 1.0 . .
C C7 0.9016(3) 0.62275(16) 0.4797(2) 0.0474(11) Uani d . . D 1.0 . .
H H7A 0.9282 0.6483 0.4526 0.057 Uiso calc U . R 1.0 A 1
H H7B 0.9103 0.5937 0.456 0.057 Uiso calc U . R 1.0 A 1
C C8A 0.9790(8) 0.6207(3) 0.5397(5) 0.062(3) Uani d . P D 0.659(8) B 1
H H8A1 0.952 0.595 0.5663 0.074 Uiso calc U P R 0.659(8) B 1
H H8A2 1.0596 0.6139 0.527 0.074 Uiso calc U P R 0.659(8) B 1
C C9A 0.9788(7) 0.6631(3) 0.5771(4) 0.062(2) Uani d . P D 0.659(8) B 1
H H9A1 0.9007 0.6693 0.594 0.074 Uiso calc U P R 0.659(8) B 1
H H9A2 1.0035 0.6897 0.5516 0.074 Uiso calc U P R 0.659(8) B 1
C C10A 1.0688(6) 0.6536(4) 0.6322(4) 0.123(3) Uani d . P D 0.659(8) B 1
H H10A 1.0491 0.6257 0.6566 0.147 Uiso calc U P R 0.659(8) B 1
H H10B 1.1495 0.6516 0.617 0.147 Uiso calc U P R 0.659(8) B 1
C C11A 1.0472(10) 0.6940(4) 0.6650(6) 0.132(6) Uani d . P D 0.659(8) B 1
H H11A 1.0474 0.7201 0.636 0.197 Uiso calc U P R 0.659(8) B 1
H H11B 1.1075 0.6985 0.6966 0.197 Uiso calc U P R 0.659(8) B 1
H H11C 0.9716 0.6919 0.6855 0.197 Uiso calc U P R 0.659(8) B 1
C C8B 0.9893(15) 0.6440(6) 0.5250(6) 0.050(4) Uani d . P D 0.341(8) B 2
H H8B1 1.0689 0.6384 0.5097 0.06 Uiso calc U P R 0.341(8) B 2
H H8B2 0.977 0.6777 0.5275 0.06 Uiso calc U P R 0.341(8) B 2
C C9B 0.9748(12) 0.6233(4) 0.5878(6) 0.053(4) Uani d . P D 0.341(8) B 2
H H9B1 0.9949 0.5902 0.5873 0.064 Uiso calc U P R 0.341(8) B 2
H H9B2 0.8945 0.6269 0.603 0.064 Uiso calc U P R 0.341(8) B 2
C C10B 1.0688(6) 0.6536(4) 0.6322(4) 0.123(3) Uani d . P D 0.341(8) B 2
H H10C 1.1497 0.6521 0.6172 0.147 Uiso calc U P R 0.341(8) B 2
H H10D 1.0446 0.6858 0.6397 0.147 Uiso calc U P R 0.341(8) B 2
C C11B 1.0463(17) 0.6246(6) 0.6813(9) 0.100(8) Uani d . P D 0.341(8) B 2
H H11D 0.9669 0.6296 0.6959 0.15 Uiso calc U P R 0.341(8) B 2
H H11E 1.1005 0.631 0.7154 0.15 Uiso calc U P R 0.341(8) B 2
H H11F 1.0554 0.5927 0.6677 0.15 Uiso calc U P R 0.341(8) B 2
C C12 0.4566(3) 0.53017(12) 0.40457(17) 0.0319(8) Uani d . . . 1.0 . .
H H12A 0.3747 0.5391 0.4103 0.038 Uiso calc U . R 1.0 . .
H H12B 0.4829 0.5151 0.4435 0.038 Uiso calc U . R 1.0 . .
C C13 0.4650(3) 0.49601(13) 0.35104(17) 0.0352(8) Uani d . . . 1.0 . .
H H13A 0.444 0.5115 0.3114 0.042 Uiso calc U . R 1.0 . .
H H13B 0.5457 0.4849 0.3473 0.042 Uiso calc U . R 1.0 . .
C C14 0.3848(4) 0.45537(13) 0.3618(2) 0.0429(10) Uani d . . . 1.0 . .
H H14A 0.4044 0.4407 0.4022 0.051 Uiso calc U . R 1.0 . .
H H14B 0.3041 0.4666 0.3644 0.051 Uiso calc U . R 1.0 . .
C C15 0.3935(4) 0.41981(13) 0.3102(2) 0.0461(10) Uani d . . . 1.0 . .
H H15A 0.3868 0.4357 0.2694 0.055 Uiso calc U . R 1.0 . .
H H15B 0.471 0.4054 0.312 0.055 Uiso calc U . R 1.0 . .
C C16 0.3037(5) 0.38257(17) 0.3131(3) 0.0672(15) Uani d . . . 1.0 . .
H H16A 0.2258 0.3967 0.3125 0.081 Uiso calc U . R 1.0 . .
H H16B 0.312 0.3656 0.3529 0.081 Uiso calc U . R 1.0 . .
C C17 0.3145(6) 0.34925(18) 0.2591(3) 0.097(2) Uani d . . . 1.0 . .
H H17A 0.309 0.3661 0.2196 0.146 Uiso calc U . R 1.0 . .
H H17B 0.2521 0.3265 0.2614 0.146 Uiso calc U . R 1.0 . .
H H17C 0.3894 0.3335 0.2614 0.146 Uiso calc U . R 1.0 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.0287(5) 0.0337(5) 0.0306(5) 0.0016(4) 0.0087(4) 0.0044(4)
P2 0.0292(5) 0.0363(5) 0.0269(5) -0.0029(4) 0.0108(4) -0.0026(4)
P3 0.0274(5) 0.0315(5) 0.0237(4) 0.0013(4) 0.0046(4) -0.0013(4)
P4 0.0281(5) 0.0319(5) 0.0331(5) -0.0052(4) 0.0027(4) -0.0029(4)
P5 0.0317(5) 0.0276(5) 0.0308(5) -0.0034(4) 0.0020(4) -0.0080(4)
P6 0.0267(4) 0.0286(4) 0.0264(5) -0.0005(4) 0.0008(4) -0.0053(4)
N1 0.0378(18) 0.0408(18) 0.0395(18) 0.0098(15) 0.0158(15) 0.0031(15)
N2 0.0343(16) 0.0380(17) 0.0273(15) 0.0046(14) 0.0080(14) 0.0016(13)
N3 0.0295(15) 0.0356(16) 0.0268(15) 0.0026(13) 0.0094(13) 0.0006(13)
N4 0.0327(16) 0.0334(16) 0.0370(17) -0.0052(13) 0.0003(14) -0.0080(14)
N5 0.0260(15) 0.0276(15) 0.0315(16) -0.0033(12) 0.0014(13) -0.0080(12)
N6 0.0296(15) 0.0328(16) 0.0298(16) -0.0011(13) 0.0007(13) 0.0015(13)
N7 0.0290(15) 0.0335(16) 0.0282(16) -0.0027(13) -0.0009(13) -0.0030(13)
N8 0.0288(15) 0.0255(14) 0.0323(16) 0.0004(12) 0.0035(13) -0.0057(12)
O1 0.0338(14) 0.0288(13) 0.0491(16) -0.0019(11) 0.0030(12) -0.0140(12)
O2 0.0317(13) 0.0357(14) 0.0315(13) 0.0013(11) -0.0049(11) -0.0087(11)
Cl1 0.0501(6) 0.0357(5) 0.0564(6) -0.0060(5) 0.0118(5) 0.0037(5)
Cl2 0.0340(5) 0.0618(7) 0.0409(5) 0.0066(5) 0.0013(4) 0.0108(5)
Cl3 0.0505(6) 0.0552(6) 0.0415(6) -0.0126(5) 0.0128(5) -0.0202(5)
Cl4 0.0355(5) 0.0589(6) 0.0339(5) -0.0152(5) 0.0104(4) -0.0052(4)
Cl5 0.0360(5) 0.0472(6) 0.0575(6) -0.0133(4) 0.0070(5) 0.0056(5)
Cl6 0.0631(7) 0.0521(6) 0.0302(5) -0.0176(5) 0.0011(5) -0.0064(4)
F1 0.0342(13) 0.0651(17) 0.092(2) 0.0106(12) -0.0016(14) -0.0141(15)
F2 0.0670(17) 0.0291(12) 0.0778(18) 0.0105(12) -0.0086(15) -0.0106(12)
F3 0.0762(19) 0.0458(15) 0.0583(16) 0.0106(13) -0.0139(14) 0.0059(12)
F4 0.0387(13) 0.0468(13) 0.0486(14) -0.0054(11) 0.0019(11) -0.0002(11)
F5 0.0393(13) 0.0657(17) 0.0675(17) 0.0068(12) -0.0224(13) -0.0148(14)
F6 0.0338(12) 0.0431(13) 0.0480(14) -0.0071(10) 0.0041(11) -0.0081(11)
C1 0.032(2) 0.037(2) 0.054(2) 0.0036(17) 0.0073(19) -0.0139(19)
C2 0.040(2) 0.038(2) 0.064(3) 0.0081(18) -0.005(2) -0.015(2)
C3 0.044(2) 0.039(2) 0.049(2) 0.0056(19) -0.006(2) 0.0000(19)
C4 0.034(2) 0.036(2) 0.042(2) 0.0015(17) -0.0099(18) -0.0083(17)
C5 0.038(2) 0.049(2) 0.031(2) 0.0038(18) -0.0082(18) -0.0069(17)
C6 0.043(2) 0.041(2) 0.032(2) -0.0002(18) -0.0062(18) -0.0106(17)
C7 0.035(2) 0.055(3) 0.053(3) -0.003(2) -0.006(2) -0.008(2)
C8A 0.043(5) 0.061(6) 0.082(8) 0.004(5) -0.017(5) -0.016(5)
C9A 0.063(5) 0.051(5) 0.072(6) 0.001(4) -0.018(4) 0.007(4)
C10A 0.073(5) 0.215(10) 0.080(5) 0.021(6) -0.037(4) -0.045(6)
C11A 0.099(9) 0.161(13) 0.134(12) 0.011(9) -0.027(8) 0.073(11)
C8B 0.057(9) 0.049(10) 0.045(9) -0.012(9) -0.006(7) -0.007(8)
C9B 0.073(10) 0.048(9) 0.038(8) -0.001(7) 0.002(7) -0.020(6)
C10B 0.073(5) 0.215(10) 0.080(5) 0.021(6) -0.037(4) -0.045(6)
C11B 0.097(15) 0.120(17) 0.083(14) 0.014(13) -0.055(13) -0.022(13)
C12 0.0298(18) 0.0310(18) 0.035(2) -0.0019(15) 0.0069(16) -0.0022(16)
C13 0.037(2) 0.0330(19) 0.035(2) -0.0041(16) 0.0071(17) -0.0072(16)
C14 0.043(2) 0.039(2) 0.047(2) -0.0090(18) 0.0037(19) -0.0044(18)
C15 0.054(3) 0.034(2) 0.050(3) -0.0039(19) -0.003(2) -0.0006(19)
C16 0.072(3) 0.050(3) 0.080(4) -0.019(3) -0.015(3) 0.005(3)
C17 0.136(6) 0.059(3) 0.097(5) -0.037(4) -0.036(4) -0.014(3)
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N3 P1 N1 119.00(16)
N3 P1 Cl2 108.60(12)
N1 P1 Cl2 108.26(13)
N3 P1 Cl1 109.58(12)
N1 P1 Cl1 108.57(13)
Cl2 P1 Cl1 101.38(6)
N2 P2 N1 119.11(16)
N2 P2 Cl4 110.06(13)
N1 P2 Cl4 107.13(13)
N2 P2 Cl3 108.54(13)
N1 P2 Cl3 108.65(13)
Cl4 P2 Cl3 102.01(6)
N2 P3 N3 114.86(16)
N2 P3 N8 110.31(16)
N3 P3 N8 106.84(15)
N2 P3 N7 110.99(16)
N3 P3 N7 106.95(15)
N8 P3 N7 106.46(14)
N6 P4 N4 117.20(16)
N6 P4 N7 104.31(15)
N4 P4 N7 111.69(16)
N6 P4 Cl5 109.84(12)
N4 P4 Cl5 106.06(12)
N7 P4 Cl5 107.43(11)
N5 P5 O1 109.78(15)
N5 P5 N4 118.87(16)
O1 P5 N4 108.71(15)
N5 P5 Cl6 108.10(12)
O1 P5 Cl6 101.77(11)
N4 P5 Cl6 108.24(13)
O2 P6 N5 109.55(14)
O2 P6 N6 113.43(15)
N5 P6 N6 115.18(15)
O2 P6 N8 101.82(14)
N5 P6 N8 111.39(15)
N6 P6 N8 104.56(15)
P1 N1 P2 119.3(2)
P2 N2 P3 122.95(19)
P1 N3 P3 122.34(18)
P5 N4 P4 113.49(18)
P5 N5 P6 121.54(18)
P4 N6 P6 108.72(17)
C6 N7 P4 120.1(2)
C6 N7 P3 120.1(2)
P4 N7 P3 119.79(17)
C12 N8 P6 121.0(2)
C12 N8 P3 121.1(2)
P6 N8 P3 117.25(17)
C1 O1 P5 119.2(2)
C5 O2 P6 129.1(2)
O1 C1 C2 111.9(3)
O1 C1 H1A 109.2
C2 C1 H1A 109.2
O1 C1 H1B 109.2
C2 C1 H1B 109.2
H1A C1 H1B 107.9
F2 C2 F1 107.1(3)
F2 C2 C1 108.8(3)
F1 C2 C1 107.5(4)
F2 C2 C3 106.1(4)
F1 C2 C3 106.1(3)
C1 C2 C3 120.6(3)
F3 C3 F4 106.2(3)
F3 C3 C2 108.3(3)
F4 C3 C2 107.0(3)
F3 C3 C4 106.1(3)
F4 C3 C4 109.7(3)
C2 C3 C4 118.9(4)
F5 C4 F6 106.6(3)
F5 C4 C5 106.7(3)
F6 C4 C5 111.0(3)
F5 C4 C3 108.1(3)
F6 C4 C3 110.0(3)
C5 C4 C3 114.1(3)
O2 C5 C4 114.8(3)
O2 C5 H5A 108.6
C4 C5 H5A 108.6
O2 C5 H5B 108.6
C4 C5 H5B 108.6
H5A C5 H5B 107.5
N7 C6 C7 113.3(3)
N7 C6 H6A 108.9
C7 C6 H6A 108.9
N7 C6 H6B 108.9
C7 C6 H6B 108.9
H6A C6 H6B 107.7
C6 C7 C8B 116.0(8)
C6 C7 C8A 111.6(5)
C6 C7 H7A 109.3
C8A C7 H7A 109.3
C6 C7 H7B 109.3
C8A C7 H7B 109.3
H7A C7 H7B 108.0
C9A C8A C7 114.5(6)
C9A C8A H8A1 108.6
C7 C8A H8A1 108.6
C9A C8A H8A2 108.6
C7 C8A H8A2 108.6
H8A1 C8A H8A2 107.6
C8A C9A C10A 104.8(6)
C8A C9A H9A1 110.8
C10A C9A H9A1 110.8
C8A C9A H9A2 110.8
C10A C9A H9A2 110.8
H9A1 C9A H9A2 108.9
C11A C10A C9A 96.3(9)
C11A C10A H10A 112.5
C9A C10A H10A 112.5
C11A C10A H10B 112.5
C9A C10A H10B 112.5
H10A C10A H10B 110.0
C10A C11A H11A 109.5
C10A C11A H11B 109.5
H11A C11A H11B 109.5
C10A C11A H11C 109.5
H11A C11A H11C 109.5
H11B C11A H11C 109.5
C9B C8B C7 109.6(10)
C9B C8B H8B1 109.8
C7 C8B H8B1 109.8
C9B C8B H8B2 109.8
C7 C8B H8B2 109.8
H8B1 C8B H8B2 108.2
C8B C9B H9B1 111.2
C8B C9B H9B2 111.2
H9B1 C9B H9B2 109.1
H11D C11B H11E 109.5
H11D C11B H11F 109.5
H11E C11B H11F 109.5
N8 C12 C13 112.7(3)
N8 C12 H12A 109.0
C13 C12 H12A 109.0
N8 C12 H12B 109.0
C13 C12 H12B 109.0
H12A C12 H12B 107.8
C14 C13 C12 110.8(3)
C14 C13 H13A 109.5
C12 C13 H13A 109.5
C14 C13 H13B 109.5
C12 C13 H13B 109.5
H13A C13 H13B 108.1
C15 C14 C13 112.3(3)
C15 C14 H14A 109.1
C13 C14 H14A 109.1
C15 C14 H14B 109.1
C13 C14 H14B 109.1
H14A C14 H14B 107.9
C16 C15 C14 114.6(4)
C16 C15 H15A 108.6
C14 C15 H15A 108.6
C16 C15 H15B 108.6
C14 C15 H15B 108.6
H15A C15 H15B 107.6
C15 C16 C17 111.9(5)
C15 C16 H16A 109.2
C17 C16 H16A 109.2
C15 C16 H16B 109.2
C17 C16 H16B 109.2
H16A C16 H16B 107.9
C16 C17 H17A 109.5
C16 C17 H17B 109.5
H17A C17 H17B 109.5
C16 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 N3 1.569(3)
P1 N1 1.577(3)
P1 Cl2 1.9875(14)
P1 Cl1 1.9979(14)
P2 N2 1.559(3)
P2 N1 1.579(3)
P2 Cl4 1.9937(13)
P2 Cl3 1.9948(13)
P3 N2 1.596(3)
P3 N3 1.597(3)
P3 N8 1.670(3)
P3 N7 1.688(3)
P4 N6 1.586(3)
P4 N4 1.592(3)
P4 N7 1.672(3)
P4 Cl5 1.9862(13)
P5 N5 1.578(3)
P5 O1 1.579(3)
P5 N4 1.592(3)
P5 Cl6 2.0114(14)
P6 O2 1.563(2)
P6 N5 1.590(3)
P6 N6 1.597(3)
P6 N8 1.663(3)
N7 C6 1.492(4)
N8 C12 1.484(4)
O1 C1 1.434(4)
O2 C5 1.429(4)
F1 C2 1.371(5)
F2 C2 1.355(5)
F3 C3 1.359(5)
F4 C3 1.365(5)
F5 C4 1.349(4)
F6 C4 1.355(5)
C1 C2 1.503(6)
C1 H1A 0.99
C1 H1B 0.99
C2 C3 1.530(6)
C3 C4 1.559(5)
C4 C5 1.533(5)
C5 H5A 0.99
C5 H5B 0.99
C6 C7 1.523(5)
C6 H6A 0.99
C6 H6B 0.99
C7 C8B 1.534(12)
C7 C8A 1.567(9)
C7 H7A 0.99
C7 H7B 0.99
C8A C9A 1.468(9)
C8A H8A1 0.99
C8A H8A2 0.99
C9A C10A 1.597(9)
C9A H9A1 0.99
C9A H9A2 0.99
C10A C11A 1.393(12)
C10A H10A 0.99
C10A H10B 0.99
C11A H11A 0.98
C11A H11B 0.98
C11A H11C 0.98
C8B C9B 1.482(14)
C8B H8B1 0.99
C8B H8B2 0.99
C9B H9B1 0.99
C9B H9B2 0.99
C11B H11D 0.98
C11B H11E 0.98
C11B H11F 0.98
C12 C13 1.520(5)
C12 H12A 0.99
C12 H12B 0.99
C13 C14 1.519(5)
C13 H13A 0.99
C13 H13B 0.99
C14 C15 1.516(5)
C14 H14A 0.99
C14 H14B 0.99
C15 C16 1.501(6)
C15 H15A 0.99
C15 H15B 0.99
C16 C17 1.513(7)
C16 H16A 0.99
C16 H16B 0.99
C17 H17A 0.98
C17 H17B 0.98
C17 H17C 0.98
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A N4 4_466 0.99 2.55 3.479(5) 155.9
C1 H1B F6 . 0.99 2.41 3.028(4) 120.1
C5 H5A N2 3_655 0.99 2.65 3.575(5) 155.9
C5 H5B N6 3_655 0.99 2.61 3.319(5) 128.2
C7 H7B Cl4 . 0.99 2.97 3.768(4) 138.4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N3 P1 N1 P2 -15.1(3)
Cl2 P1 N1 P2 -139.65(19)
Cl1 P1 N1 P2 111.1(2)
N2 P2 N1 P1 3.8(3)
Cl4 P2 N1 P1 129.5(2)
Cl3 P2 N1 P1 -121.0(2)
N1 P2 N2 P3 10.1(3)
Cl4 P2 N2 P3 -114.1(2)
Cl3 P2 N2 P3 135.01(19)
N3 P3 N2 P2 -11.8(3)
N8 P3 N2 P2 -132.6(2)
N7 P3 N2 P2 109.7(2)
N1 P1 N3 P3 13.3(3)
Cl2 P1 N3 P3 137.66(18)
Cl1 P1 N3 P3 -112.42(19)
N2 P3 N3 P1 -0.1(3)
N8 P3 N3 P1 122.6(2)
N7 P3 N3 P1 -123.7(2)
N5 P5 N4 P4 -5.9(3)
O1 P5 N4 P4 -132.39(19)
Cl6 P5 N4 P4 117.84(17)
N6 P4 N4 P5 40.4(3)
N7 P4 N4 P5 -79.8(2)
Cl5 P4 N4 P5 163.48(15)
O1 P5 N5 P6 119.2(2)
N4 P5 N5 P6 -6.8(3)
Cl6 P5 N5 P6 -130.55(18)
O2 P6 N5 P5 -142.76(19)
N6 P6 N5 P5 -13.5(3)
N8 P6 N5 P5 105.4(2)
N4 P4 N6 P6 -59.8(2)
N7 P4 N6 P6 64.2(2)
Cl5 P4 N6 P6 179.12(12)
O2 P6 N6 P4 171.21(15)
N5 P6 N6 P4 43.9(2)
N8 P6 N6 P4 -78.73(19)
N6 P4 N7 C6 177.4(3)
N4 P4 N7 C6 -55.1(3)
Cl5 P4 N7 C6 60.9(3)
N6 P4 N7 P3 -0.3(2)
N4 P4 N7 P3 127.22(19)
Cl5 P4 N7 P3 -116.87(17)
N2 P3 N7 C6 -101.6(3)
N3 P3 N7 C6 24.4(3)
N8 P3 N7 C6 138.3(3)
N2 P3 N7 P4 76.1(2)
N3 P3 N7 P4 -157.89(18)
N8 P3 N7 P4 -43.9(2)
O2 P6 N8 C12 -46.4(3)
N5 P6 N8 C12 70.3(3)
N6 P6 N8 C12 -164.7(3)
O2 P6 N8 P3 143.17(18)
N5 P6 N8 P3 -100.1(2)
N6 P6 N8 P3 24.9(2)
N2 P3 N8 C12 98.3(3)
N3 P3 N8 C12 -27.2(3)
N7 P3 N8 C12 -141.2(2)
N2 P3 N8 P6 -91.2(2)
N3 P3 N8 P6 143.30(18)
N7 P3 N8 P6 29.3(2)
N5 P5 O1 C1 28.1(3)
N4 P5 O1 C1 159.6(3)
Cl6 P5 O1 C1 -86.3(3)
N5 P6 O2 C5 68.8(3)
N6 P6 O2 C5 -61.4(3)
N8 P6 O2 C5 -173.2(3)
P5 O1 C1 C2 -112.5(3)
O1 C1 C2 F2 -59.5(4)
O1 C1 C2 F1 -175.2(3)
O1 C1 C2 C3 63.3(5)
F2 C2 C3 F3 -44.7(4)
F1 C2 C3 F3 68.9(4)
C1 C2 C3 F3 -168.8(4)
F2 C2 C3 F4 69.4(4)
F1 C2 C3 F4 -176.9(3)
C1 C2 C3 F4 -54.7(5)
F2 C2 C3 C4 -165.8(3)
F1 C2 C3 C4 -52.1(5)
C1 C2 C3 C4 70.1(5)
F3 C3 C4 F5 -28.0(4)
F4 C3 C4 F5 -142.3(3)
C2 C3 C4 F5 94.2(4)
F3 C3 C4 F6 -144.0(3)
F4 C3 C4 F6 101.7(4)
C2 C3 C4 F6 -21.8(5)
F3 C3 C4 C5 90.6(4)
F4 C3 C4 C5 -23.8(5)
C2 C3 C4 C5 -147.2(4)
P6 O2 C5 C4 -66.4(4)
F5 C4 C5 O2 -144.2(3)
F6 C4 C5 O2 -28.5(4)
C3 C4 C5 O2 96.5(4)
P4 N7 C6 C7 -104.2(4)
P3 N7 C6 C7 73.6(4)
N7 C6 C7 C8B 157.6(7)
N7 C6 C7 C8A -171.9(5)
C6 C7 C8A C9A -62.3(10)
C8B C7 C8A C9A 42.6(16)
C7 C8A C9A C10A -176.5(7)
C8A C9A C10A C11A -173.9(10)
C6 C7 C8B C9B 61.3(15)
C8A C7 C8B C9B -26.3(12)
P6 N8 C12 C13 106.7(3)
P3 N8 C12 C13 -83.2(4)
N8 C12 C13 C14 -175.7(3)
C12 C13 C14 C15 -178.3(3)
C13 C14 C15 C16 -171.1(4)
C14 C15 C16 C17 178.0(4)
