#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/39/4343962.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_4343962
loop_
_publ_author_name
'Roth, Torsten'
'Vasilenko, Vladislav'
'Wadepohl, Hubert'
'Wright, Dominic S.'
'Gade, Lutz H.'
_publ_section_title
;
 Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A
 Combined Experimental and Computational Study.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7636
_journal_page_last               7644
_journal_paper_doi               10.1021/acs.inorgchem.5b01292
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C21 H27 Cl F2 N4 P2'
_chemical_formula_sum            'C21 H27 Cl F2 N4 P2'
_chemical_formula_weight         470.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_tro77
_audit_creation_date             2015-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
'18.05.2015 15:46:26 CEST UTC+02:00  encif 1.32'
_cell_angle_alpha                90
_cell_angle_beta                 92.256(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.033(7)
_cell_length_b                   8.299(4)
_cell_length_c                   18.767(10)
_cell_measurement_reflns_used    8107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.87
_cell_measurement_theta_min      2.52
_cell_volume                     2340(2)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2012_1 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.475
_diffrn_reflns_theta_min         1.356
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       irregular
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0396
_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)+(0.0380P)²+1.5220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6331
_reflns_number_total             8081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01292_si_003.cif
_cod_data_source_block           ga_tro77
_cod_depositor_comments
'Adding full bibliography for 4343960--4343970.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4343962
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               2070
_audit_block_usercomment         trvv31
_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.
;
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.931
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group with stretchable bonds:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl Cl 0.60345(2) 0.99352(4) 0.34772(2) 0.02085(8) Uani 1 1 d .
P1 P 0.69091(2) 0.61907(4) 0.46748(2) 0.01077(7) Uani 1 1 d .
P2 P 0.57915(2) 0.85030(4) 0.44253(2) 0.01337(7) Uani 1 1 d .
F1 F 0.97030(6) 0.03295(10) 0.41500(5) 0.02303(19) Uani 1 1 d .
F2 F 0.89446(6) 1.20504(11) 0.12418(5) 0.0253(2) Uani 1 1 d .
N1 N 0.77531(7) 0.60100(13) 0.40856(6) 0.0119(2) Uani 1 1 d .
N2 N 0.84681(7) 0.69305(13) 0.30779(6) 0.0143(2) Uani 1 1 d .
N3 N 0.59518(7) 0.65928(13) 0.41643(6) 0.0125(2) Uani 1 1 d .
N4 N 0.68143(7) 0.82438(13) 0.48201(6) 0.0121(2) Uani 1 1 d .
C1 C 0.78997(8) 0.71393(15) 0.35552(7) 0.0123(2) Uani 1 1 d .
H1 H 0.7541(11) 0.809(2) 0.3595(9) 0.015 Uiso 1 1 d R
C2 C 0.82671(8) 0.45377(15) 0.40974(7) 0.0114(2) Uani 1 1 d .
C3 C 0.81627(9) 0.34208(16) 0.35455(7) 0.0145(2) Uani 1 1 d .
H3 H 0.7762(11) 0.363(2) 0.3173(9) 0.017 Uiso 1 1 d R
C4 C 0.86515(9) 0.20015(16) 0.35601(7) 0.0165(3) Uani 1 1 d .
H4 H 0.8596(11) 0.120(2) 0.3195(10) 0.020 Uiso 1 1 d R
C5 C 0.92356(9) 0.17309(15) 0.41322(7) 0.0153(2) Uani 1 1 d .
C6 C 0.93541(9) 0.28044(17) 0.46876(7) 0.0168(2) Uani 1 1 d .
H6 H 0.9750(12) 0.259(2) 0.5083(9) 0.020 Uiso 1 1 d R
C7 C 0.88655(9) 0.42317(16) 0.46654(7) 0.0144(2) Uani 1 1 d .
H7 H 0.8930(11) 0.499(2) 0.5030(9) 0.017 Uiso 1 1 d R
C8 C 0.85549(9) 0.81943(15) 0.25751(7) 0.0134(2) Uani 1 1 d .
C9 C 0.94114(9) 0.86189(16) 0.23830(8) 0.0177(3) Uani 1 1 d .
H9 H 0.9883(12) 0.806(2) 0.2574(10) 0.021 Uiso 1 1 d R
C10 C 0.95490(9) 0.99040(17) 0.19243(8) 0.0175(3) Uani 1 1 d .
H10 H 1.0132(12) 1.023(2) 0.1813(10) 0.021 Uiso 1 1 d R
C11 C 0.88175(9) 1.07370(17) 0.16612(7) 0.0171(3) Uani 1 1 d .
C12 C 0.79574(10) 1.03119(18) 0.18081(7) 0.0191(3) Uani 1 1 d .
H12 H 0.7482(12) 1.093(2) 0.1609(10) 0.023 Uiso 1 1 d R
C13 C 0.78300(9) 0.90203(17) 0.22682(7) 0.0160(2) Uani 1 1 d .
H13 H 0.7250(12) 0.874(2) 0.2396(9) 0.019 Uiso 1 1 d R
C14 C 0.54184(9) 0.55541(17) 0.36728(7) 0.0162(2) Uani 1 1 d .
C15 C 0.58147(10) 0.5595(2) 0.29314(8) 0.0257(3) Uani 1 1 d .
H15A H 0.5810(7) 0.6681(13) 0.2756(4) 0.039 Uiso 1 1 calc GR
H15B H 0.5466(6) 0.4926(14) 0.2611(4) 0.039 Uiso 1 1 calc GR
H15C H 0.6415(8) 0.5205(15) 0.29635(14) 0.039 Uiso 1 1 calc GR
C16 C 0.54352(12) 0.38453(19) 0.39670(10) 0.0290(3) Uani 1 1 d .
H16A H 0.6048(8) 0.3463(8) 0.4008(7) 0.043 Uiso 1 1 calc GR
H16B H 0.5089(8) 0.3141(10) 0.3646(5) 0.043 Uiso 1 1 calc GR
H16C H 0.5179(9) 0.3836(3) 0.4436(7) 0.043 Uiso 1 1 calc GR
C17 C 0.44658(9) 0.6190(2) 0.36212(9) 0.0244(3) Uani 1 1 d .
H17A H 0.4205(4) 0.6111(14) 0.4081(6) 0.037 Uiso 1 1 calc GR
H17B H 0.4121(5) 0.5560(12) 0.3279(6) 0.037 Uiso 1 1 calc GR
H17C H 0.44694(11) 0.7302(14) 0.3471(7) 0.037 Uiso 1 1 calc GR
C18 C 0.72021(8) 0.92155(16) 0.54222(7) 0.0137(2) Uani 1 1 d .
C19 C 0.81766(9) 0.87271(19) 0.55374(8) 0.0206(3) Uani 1 1 d .
H19A H 0.82094(10) 0.7635(13) 0.5675(6) 0.031 Uiso 1 1 calc GR
H19B H 0.8446(4) 0.9373(12) 0.5899(6) 0.031 Uiso 1 1 calc GR
H19C H 0.8476(4) 0.8872(14) 0.5110(5) 0.031 Uiso 1 1 calc GR
C20 C 0.71306(10) 1.09914(16) 0.52056(8) 0.0193(3) Uani 1 1 d .
H20A H 0.7439(7) 1.1160(4) 0.4773(6) 0.029 Uiso 1 1 calc GR
H20B H 0.7393(7) 1.1652(8) 0.5578(5) 0.029 Uiso 1 1 calc GR
H20C H 0.6515(7) 1.1276(5) 0.5130(6) 0.029 Uiso 1 1 calc GR
C21 C 0.66935(10) 0.89159(19) 0.61007(7) 0.0205(3) Uani 1 1 d .
H21A H 0.6085(7) 0.9254(14) 0.6025(2) 0.031 Uiso 1 1 calc GR
H21B H 0.6966(6) 0.9519(13) 0.6488(5) 0.031 Uiso 1 1 calc GR
H21C H 0.6710(7) 0.7786(13) 0.6214(4) 0.031 Uiso 1 1 calc GR
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 P1 P2 116.04(4)
N1 P1 N3 106.21(7)
N1 P1 N4 104.71(5)
N3 P1 P2 40.06(4)
N3 P1 N4 79.96(5)
N4 P1 P2 40.57(4)
Cl P2 P1 115.10(3)
N3 P2 Cl 104.23(5)
N3 P2 P1 41.52(4)
N3 P2 N4 82.50(5)
N4 P2 Cl 104.34(5)
N4 P2 P1 41.68(4)
C1 N1 P1 122.84(9)
C1 N1 C2 118.75(10)
C2 N1 P1 118.08(8)
C1 N2 C8 116.64(11)
P2 N3 P1 98.42(6)
C14 N3 P1 130.78(9)
C14 N3 P2 130.76(9)
P2 N4 P1 97.75(6)
C18 N4 P1 128.34(9)
C18 N4 P2 125.80(9)
N1 C1 H1 113.1(10)
N2 C1 N1 122.75(12)
N2 C1 H1 124.1(10)
C3 C2 N1 120.40(11)
C7 C2 N1 119.70(11)
C7 C2 C3 119.90(12)
C2 C3 H3 119.3(11)
C4 C3 C2 120.36(12)
C4 C3 H3 120.4(11)
C3 C4 H4 123.0(11)
C5 C4 C3 118.31(12)
C5 C4 H4 118.7(11)
F1 C5 C4 118.15(12)
F1 C5 C6 118.92(12)
C6 C5 C4 122.93(12)
C5 C6 H6 122.0(11)
C5 C6 C7 118.35(13)
C7 C6 H6 119.7(11)
C2 C7 C6 120.16(12)
C2 C7 H7 119.0(11)
C6 C7 H7 120.8(11)
C9 C8 N2 117.89(12)
C13 C8 N2 123.19(12)
C13 C8 C9 118.92(12)
C8 C9 H9 118.8(12)
C10 C9 C8 120.96(13)
C10 C9 H9 120.2(12)
C9 C10 H10 120.9(11)
C11 C10 C9 118.15(13)
C11 C10 H10 120.9(11)
F2 C11 C10 118.80(12)
F2 C11 C12 118.31(13)
C10 C11 C12 122.89(13)
C11 C12 H12 118.9(11)
C11 C12 C13 118.25(13)
C13 C12 H12 122.8(11)
C8 C13 C12 120.68(12)
C8 C13 H13 119.2(11)
C12 C13 H13 120.1(11)
N3 C14 C15 109.43(11)
N3 C14 C16 108.47(12)
N3 C14 C17 108.85(11)
C16 C14 C15 110.37(13)
C16 C14 C17 110.34(13)
C17 C14 C15 109.36(12)
C14 C15 H15A 109.5
C14 C15 H15B 109.5
C14 C15 H15C 109.5
H15A C15 H15B 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
C14 C16 H16A 109.5
C14 C16 H16B 109.5
C14 C16 H16C 109.5
H16A C16 H16B 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
C14 C17 H17A 109.5
C14 C17 H17B 109.5
C14 C17 H17C 109.5
H17A C17 H17B 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
N4 C18 C19 107.97(11)
N4 C18 C20 107.38(11)
N4 C18 C21 110.47(11)
C19 C18 C20 110.48(11)
C19 C18 C21 110.29(12)
C21 C18 C20 110.17(11)
C18 C19 H19A 109.5
C18 C19 H19B 109.5
C18 C19 H19C 109.5
H19A C19 H19B 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
C18 C20 H20A 109.5
C18 C20 H20B 109.5
C18 C20 H20C 109.5
H20A C20 H20B 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
C18 C21 H21A 109.5
C18 C21 H21B 109.5
C18 C21 H21C 109.5
H21A C21 H21B 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl P2 2.1824(9)
P1 P2 2.5812(10)
P1 N1 1.7221(12)
P1 N3 1.7296(13)
P1 N4 1.7323(14)
P2 N3 1.6794(13)
P2 N4 1.6941(13)
F1 C5 1.3586(15)
F2 C11 1.3624(16)
N1 C1 1.3911(17)
N1 C2 1.4454(16)
N2 C1 1.2737(17)
N2 C8 1.4203(17)
N3 C14 1.4761(17)
N4 C18 1.4883(17)
C1 H1 0.961(17)
C2 C3 1.3943(18)
C2 C7 1.3908(19)
C3 H3 0.922(17)
C3 C4 1.3881(19)
C4 H4 0.954(18)
C4 C5 1.378(2)
C5 C6 1.377(2)
C6 H6 0.949(18)
C6 C7 1.3937(19)
C7 H7 0.932(18)
C8 C9 1.3960(19)
C8 C13 1.393(2)
C9 H9 0.909(19)
C9 C10 1.391(2)
C10 H10 0.948(18)
C10 C11 1.374(2)
C11 C12 1.379(2)
C12 H12 0.943(18)
C12 C13 1.394(2)
C13 H13 0.944(18)
C14 C15 1.535(2)
C14 C16 1.522(2)
C14 C17 1.526(2)
C15 H15A 0.959(11)
C15 H15B 0.959(11)
C15 H15C 0.959(11)
C16 H16A 0.975(12)
C16 H16B 0.975(12)
C16 H16C 0.975(12)
C17 H17A 0.964(11)
C17 H17B 0.964(11)
C17 H17C 0.964(11)
C18 C19 1.527(2)
C18 C20 1.532(2)
C18 C21 1.531(2)
C19 H19A 0.943(11)
C19 H19B 0.943(11)
C19 H19C 0.943(11)
C20 H20A 0.961(11)
C20 H20B 0.961(11)
C20 H20C 0.961(11)
C21 H21A 0.961(11)
C21 H21B 0.961(11)
C21 H21C 0.961(11)
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
Cl P2 N3 P1 111.94(5)
Cl P2 N3 C14 -70.29(12)
Cl P2 N4 P1 -111.80(5)
Cl P2 N4 C18 97.74(11)
P1 P2 N3 C14 177.77(15)
P1 P2 N4 C18 -150.46(13)
P1 N1 C1 N2 -173.12(10)
P1 N1 C2 C3 107.79(13)
P1 N1 C2 C7 -71.85(14)
P1 N3 C14 C15 -85.57(15)
P1 N3 C14 C16 34.88(16)
P1 N3 C14 C17 154.97(11)
P1 N4 C18 C19 46.39(15)
P1 N4 C18 C20 165.54(9)
P1 N4 C18 C21 -74.29(14)
P2 P1 N1 C1 7.48(12)
P2 P1 N1 C2 -165.76(8)
P2 P1 N3 C14 -177.77(15)
P2 P1 N4 C18 149.35(13)
P2 N3 C14 C15 97.34(14)
P2 N3 C14 C16 -142.20(12)
P2 N3 C14 C17 -22.12(17)
P2 N4 C18 C19 -172.13(10)
P2 N4 C18 C20 -52.98(14)
P2 N4 C18 C21 67.19(14)
F1 C5 C6 C7 -179.50(12)
F2 C11 C12 C13 -176.62(12)
N1 P1 N3 P2 -111.39(6)
N1 P1 N3 C14 70.84(12)
N1 P1 N4 P2 113.03(7)
N1 P1 N4 C18 -97.62(12)
N1 C2 C3 C4 -179.50(12)
N1 C2 C7 C6 179.00(12)
N2 C8 C9 C10 -176.38(12)
N2 C8 C13 C12 176.34(13)
N3 P1 N1 C1 49.32(11)
N3 P1 N1 C2 -123.93(9)
N3 P1 N4 P2 8.75(5)
N3 P1 N4 C18 158.10(11)
N3 P2 N4 P1 -8.95(5)
N3 P2 N4 C18 -159.42(11)
N4 P1 N1 C1 -34.29(12)
N4 P1 N1 C2 152.47(9)
N4 P1 N3 P2 -8.84(5)
N4 P1 N3 C14 173.39(12)
N4 P2 N3 P1 8.98(5)
N4 P2 N3 C14 -173.25(12)
C1 N1 C2 C3 -65.74(16)
C1 N1 C2 C7 114.62(14)
C1 N2 C8 C9 138.16(13)
C1 N2 C8 C13 -41.85(18)
C2 N1 C1 N2 0.08(19)
C2 C3 C4 C5 0.2(2)
C3 C2 C7 C6 -0.6(2)
C3 C4 C5 F1 179.02(12)
C3 C4 C5 C6 0.0(2)
C4 C5 C6 C7 -0.5(2)
C5 C6 C7 C2 0.8(2)
C7 C2 C3 C4 0.1(2)
C8 N2 C1 N1 -179.23(12)
C8 C9 C10 C11 -0.5(2)
C9 C8 C13 C12 -3.7(2)
C9 C10 C11 F2 176.56(12)
C9 C10 C11 C12 -2.8(2)
C10 C11 C12 C13 2.8(2)
C11 C12 C13 C8 0.6(2)
C13 C8 C9 C10 3.6(2)
