#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118645.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_4118645
loop_
_publ_author_name
'Henning Kropp'
'Amanda E. King'
'Marat M. Khusniyarov'
'Frank W. Heinemann'
'Kyle M. Lancaster'
'Serena DeBeer'
'Eckhard Bill'
'Karsten Meyer'
_publ_contact_author
;                                                                               
        Prof. Dr. K. Meyer       
        Department of Chemistry and Pharmacy
        Inorganic Chemistry
        Universität Erlangen-Nürnberg                   
        Egerlandstr. 1                                     
        D-91058 Erlangen                               
        Bundesrepublik Deutschland                             
;
_publ_contact_author_email       Karsten.Meyer@chemie.uni-erlangen.de
_publ_contact_author_fax         '049 9131 852-7367'
_publ_contact_author_phone       '049 9131 852-7360'
_publ_section_title
;
 Manganese Nitride Complexes in Oxidation States III, IV, and V: Synthesis
 and Electronic Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15538
_journal_page_last               15544
_journal_paper_doi               10.1021/ja306647c
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H45 Mn N8, 3(C6 H6), 2(F6 P)'
_chemical_formula_sum            'C57 H63 F12 Mn N8 P2'
_chemical_formula_weight         1205.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9947(18)
_cell_length_b                   17.9947(18)
_cell_length_c                   17.9947(18)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.53
_cell_volume                     5826.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            37632
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack H D (1983), Acta Cryst. A39, 876-881
 2309 Friedel pairs used in the refinement of Flack parameter
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+1.3443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3992
_reflns_number_total             5084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja306647c_si_004.cif
_cod_data_source_block           ak1017
_cod_original_sg_symbol_Hall     P2ac2ab3
_cod_database_code               4118645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.247180(17) 0.752820(17) 0.252820(17) 0.01722(11) Uani 1 3 d S
N1 N 0.16863(10) 0.83137(10) 0.33137(10) 0.0184(7) Uani 1 3 d S
N2 N 0.24499(11) 0.91108(10) 0.19534(9) 0.0206(4) Uani 1 1 d .
N3 N 0.35341(10) 0.86652(10) 0.17780(10) 0.0215(4) Uani 1 1 d .
N8 N 0.29679(11) 0.70321(11) 0.20321(11) 0.0244(7) Uani 1 3 d S
C1 C 0.17132(13) 0.91138(12) 0.30940(12) 0.0206(5) Uani 1 1 d .
H1B H 0.2170 0.9340 0.3301 0.025 Uiso 1 1 calc R
H1C H 0.1282 0.9374 0.3315 0.025 Uiso 1 1 calc R
C2 C 0.17054(13) 0.92296(13) 0.22630(12) 0.0220(5) Uani 1 1 d .
H2A H 0.1351 0.8878 0.2031 0.026 Uiso 1 1 calc R
H2B H 0.1538 0.9741 0.2150 0.026 Uiso 1 1 calc R
C3 C 0.28698(12) 0.85057(13) 0.20931(12) 0.0202(5) Uani 1 1 d .
C4 C 0.28391(14) 0.96351(13) 0.15565(13) 0.0257(5) Uani 1 1 d .
H4A H 0.2659 1.0103 0.1390 0.031 Uiso 1 1 calc R
C5 C 0.35208(14) 0.93585(13) 0.14507(14) 0.0276(5) Uani 1 1 d .
H5A H 0.3920 0.9595 0.1198 0.033 Uiso 1 1 calc R
C16 C 0.42073(12) 0.82244(13) 0.18116(13) 0.0230(5) Uani 1 1 d .
C17 C 0.46685(12) 0.83116(13) 0.24252(14) 0.0269(5) Uani 1 1 d .
C18 C 0.53464(14) 0.79413(14) 0.24237(17) 0.0341(6) Uani 1 1 d .
H18A H 0.5672 0.7990 0.2836 0.041 Uiso 1 1 calc R
C19 C 0.55481(14) 0.75070(17) 0.18313(16) 0.0407(6) Uani 1 1 d .
H19A H 0.6015 0.7260 0.1834 0.049 Uiso 1 1 calc R
C20 C 0.50775(15) 0.74257(16) 0.12317(15) 0.0394(6) Uani 1 1 d .
H20A H 0.5222 0.7114 0.0831 0.047 Uiso 1 1 calc R
C21 C 0.43930(14) 0.77912(14) 0.12003(14) 0.0286(5) Uani 1 1 d .
C22 C 0.44513(15) 0.87864(16) 0.30767(14) 0.0359(6) Uani 1 1 d .
H22A H 0.4894 0.8905 0.3371 0.054 Uiso 1 1 calc R
H22B H 0.4094 0.8517 0.3387 0.054 Uiso 1 1 calc R
H22C H 0.4224 0.9248 0.2897 0.054 Uiso 1 1 calc R
C23 C 0.38822(15) 0.77064(15) 0.05479(14) 0.0352(6) Uani 1 1 d .
H23A H 0.3399 0.7523 0.0719 0.053 Uiso 1 1 calc R
H23B H 0.4097 0.7352 0.0194 0.053 Uiso 1 1 calc R
H23C H 0.3817 0.8189 0.0304 0.053 Uiso 1 1 calc R
P1 P 0.09084(4) 0.09084(4) 0.09084(4) 0.0242(2) Uani 1 3 d S
F11 F 0.08622(8) 0.09656(8) 0.00289(7) 0.0342(3) Uani 1 1 d .
F12 F 0.09677(8) 0.08636(8) 0.18001(7) 0.0341(3) Uani 1 1 d .
P2 P 0.01276(3) 0.98724(3) 0.48724(3) 0.0208(2) Uani 1 3 d S
F21 F 0.03360(7) 1.00406(8) 0.40243(7) 0.0291(3) Uani 1 1 d .
F22 F -0.00711(8) 0.97070(8) 0.57208(7) 0.0295(3) Uani 1 1 d .
C101 C 0.33806(18) 0.04702(17) 0.3843(2) 0.0526(9) Uani 1 1 d .
H10A H 0.3857 0.0277 0.3963 0.063 Uiso 1 1 calc R
C102 C 0.32466(19) 0.07686(18) 0.3152(2) 0.0529(9) Uani 1 1 d .
H10B H 0.3630 0.0778 0.2789 0.063 Uiso 1 1 calc R
C103 C 0.2554(2) 0.10531(15) 0.29879(16) 0.0459(7) Uani 1 1 d .
H10C H 0.2460 0.1262 0.2513 0.055 Uiso 1 1 calc R
C104 C 0.20063(16) 0.10328(15) 0.35107(19) 0.0429(7) Uani 1 1 d .
H10D H 0.1529 0.1227 0.3398 0.051 Uiso 1 1 calc R
C105 C 0.21404(18) 0.07358(16) 0.41925(17) 0.0423(7) Uani 1 1 d .
H10E H 0.1756 0.0725 0.4555 0.051 Uiso 1 1 calc R
C106 C 0.2818(2) 0.04558(16) 0.43572(17) 0.0479(8) Uani 1 1 d .
H10F H 0.2906 0.0247 0.4834 0.057 Uiso 1 1 calc R
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'
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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N8 Mn1 C3 94.19(6) . 6_655
N8 Mn1 C3 94.19(6) . 7_564
C3 Mn1 C3 119.472(16) 6_655 7_564
N8 Mn1 C3 94.19(6) . .
C3 Mn1 C3 119.472(16) 6_655 .
C3 Mn1 C3 119.472(16) 7_564 .
N8 Mn1 N1 180.00(8) . .
C3 Mn1 N1 85.81(6) 6_655 .
C3 Mn1 N1 85.81(6) 7_564 .
C3 Mn1 N1 85.81(6) . .
C1 N1 C1 106.13(15) 7_564 .
C1 N1 C1 106.13(15) 7_564 6_655
C1 N1 C1 106.13(15) . 6_655
C1 N1 Mn1 112.64(14) 7_564 .
C1 N1 Mn1 112.64(14) . .
C1 N1 Mn1 112.64(14) 6_655 .
C3 N2 C4 111.43(19) . .
C3 N2 C2 123.95(18) . .
C4 N2 C2 124.24(19) . .
C3 N3 C5 110.80(19) . .
C3 N3 C16 127.20(19) . .
C5 N3 C16 121.81(19) . .
N1 C1 C2 113.26(19) . .
N1 C1 H1B 108.9 . .
C2 C1 H1B 108.9 . .
N1 C1 H1C 108.9 . .
C2 C1 H1C 108.9 . .
H1B C1 H1C 107.7 . .
N2 C2 C1 110.34(18) . .
N2 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
N2 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N2 C3 N3 104.21(19) . .
N2 C3 Mn1 124.53(16) . .
N3 C3 Mn1 130.46(16) . .
C5 C4 N2 106.6(2) . .
C5 C4 H4A 126.7 . .
N2 C4 H4A 126.7 . .
C4 C5 N3 107.0(2) . .
C4 C5 H5A 126.5 . .
N3 C5 H5A 126.5 . .
C21 C16 C17 123.3(2) . .
C21 C16 N3 118.4(2) . .
C17 C16 N3 118.1(2) . .
C18 C17 C16 117.9(2) . .
C18 C17 C22 120.2(2) . .
C16 C17 C22 121.9(2) . .
C19 C18 C17 120.5(3) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C18 C19 C20 120.4(2) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C19 C20 C21 121.5(3) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C16 C21 C20 116.4(2) . .
C16 C21 C23 122.0(2) . .
C20 C21 C23 121.6(2) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
F11 P1 F11 90.90(9) 3 .
F11 P1 F11 90.90(9) 3 2
F11 P1 F11 90.90(9) . 2
F11 P1 F12 89.93(8) 3 2
F11 P1 F12 89.89(7) . 2
F11 P1 F12 178.84(11) 2 2
F11 P1 F12 89.89(7) 3 .
F11 P1 F12 178.84(11) . .
F11 P1 F12 89.93(8) 2 .
F12 P1 F12 89.27(9) 2 .
F11 P1 F12 178.84(11) 3 3
F11 P1 F12 89.93(8) . 3
F11 P1 F12 89.89(7) 2 3
F12 P1 F12 89.27(9) 2 3
F12 P1 F12 89.27(9) . 3
F22 P2 F22 90.34(8) 6_655 .
F22 P2 F22 90.34(8) 6_655 7_564
F22 P2 F22 90.34(8) . 7_564
F22 P2 F21 179.36(7) 6_655 6_655
F22 P2 F21 90.23(7) . 6_655
F22 P2 F21 89.37(7) 7_564 6_655
F22 P2 F21 90.23(7) 6_655 7_564
F22 P2 F21 89.37(7) . 7_564
F22 P2 F21 179.36(7) 7_564 7_564
F21 P2 F21 90.06(8) 6_655 7_564
F22 P2 F21 89.37(7) 6_655 .
F22 P2 F21 179.36(8) . .
F22 P2 F21 90.23(7) 7_564 .
F21 P2 F21 90.06(8) 6_655 .
F21 P2 F21 90.06(8) 7_564 .
C106 C101 C102 119.2(3) . .
C106 C101 H10A 120.4 . .
C102 C101 H10A 120.4 . .
C101 C102 C103 119.8(3) . .
C101 C102 H10B 120.1 . .
C103 C102 H10B 120.1 . .
C104 C103 C102 119.7(3) . .
C104 C103 H10C 120.1 . .
C102 C103 H10C 120.1 . .
C105 C104 C103 120.3(3) . .
C105 C104 H10D 119.8 . .
C103 C104 H10D 119.8 . .
C106 C105 C104 120.3(3) . .
C106 C105 H10E 119.9 . .
C104 C105 H10E 119.9 . .
C105 C106 C101 120.7(3) . .
C105 C106 H10F 119.6 . .
C101 C106 H10F 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N8 1.546(3) .
Mn1 C3 2.054(2) 6_655
Mn1 C3 2.054(2) 7_564
Mn1 C3 2.054(2) .
Mn1 N1 2.448(3) .
N1 C1 1.494(2) 7_564
N1 C1 1.494(2) .
N1 C1 1.494(2) 6_655
N2 C3 1.349(3) .
N2 C4 1.375(3) .
N2 C2 1.467(3) .
N3 C3 1.354(3) .
N3 C5 1.380(3) .
N3 C16 1.449(3) .
C1 C2 1.510(3) .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 C5 1.337(4) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C16 C21 1.389(3) .
C16 C17 1.390(3) .
C17 C18 1.390(3) .
C17 C22 1.502(4) .
C18 C19 1.371(4) .
C18 H18A 0.9500 .
C19 C20 1.380(4) .
C19 H19A 0.9500 .
C20 C21 1.397(4) .
C20 H20A 0.9500 .
C21 C23 1.499(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
P1 F11 1.5882(15) 3
P1 F11 1.5882(15) .
P1 F11 1.5882(15) 2
P1 F12 1.6100(15) 2
P1 F12 1.6100(15) .
P1 F12 1.6100(15) 3
P2 F22 1.5960(14) 6_655
P2 F22 1.5960(14) .
P2 F22 1.5960(14) 7_564
P2 F21 1.6004(14) 6_655
P2 F21 1.6004(14) 7_564
P2 F21 1.6004(14) .
C101 C106 1.371(5) .
C101 C102 1.376(5) .
C101 H10A 0.9500 .
C102 C103 1.379(5) .
C102 H10B 0.9500 .
C103 C104 1.363(4) .
C103 H10C 0.9500 .
C104 C105 1.360(4) .
C104 H10D 0.9500 .
C105 C106 1.353(4) .
C105 H10E 0.9500 .
C106 H10F 0.9500 .
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_4
C3 Mn1 N1 C1 128.93(11) 6_655 7_564
C3 Mn1 N1 C1 8.93(11) 7_564 7_564
C3 Mn1 N1 C1 -111.07(11) . 7_564
C3 Mn1 N1 C1 -111.07(11) 6_655 .
C3 Mn1 N1 C1 128.93(11) 7_564 .
C3 Mn1 N1 C1 8.93(11) . .
C3 Mn1 N1 C1 8.93(11) 6_655 6_655
C3 Mn1 N1 C1 -111.07(11) 7_564 6_655
C3 Mn1 N1 C1 128.93(11) . 6_655
C1 N1 C1 C2 164.83(19) 7_564 .
C1 N1 C1 C2 -82.6(3) 6_655 .
Mn1 N1 C1 C2 41.13(19) . .
C3 N2 C2 C1 50.4(3) . .
C4 N2 C2 C1 -121.8(2) . .
N1 C1 C2 N2 -80.1(2) . .
C4 N2 C3 N3 0.4(2) . .
C2 N2 C3 N3 -172.77(19) . .
C4 N2 C3 Mn1 -170.33(16) . .
C2 N2 C3 Mn1 16.5(3) . .
C5 N3 C3 N2 0.1(2) . .
C16 N3 C3 N2 175.1(2) . .
C5 N3 C3 Mn1 169.98(17) . .
C16 N3 C3 Mn1 -15.0(3) . .
N8 Mn1 C3 N2 141.22(17) . .
C3 Mn1 C3 N2 44.0(2) 6_655 .
C3 Mn1 C3 N2 -121.58(15) 7_564 .
N1 Mn1 C3 N2 -38.78(17) . .
N8 Mn1 C3 N3 -26.9(2) . .
C3 Mn1 C3 N3 -124.11(19) 6_655 .
C3 Mn1 C3 N3 70.3(3) 7_564 .
N1 Mn1 C3 N3 153.1(2) . .
C3 N2 C4 C5 -0.7(3) . .
C2 N2 C4 C5 172.4(2) . .
N2 C4 C5 N3 0.7(3) . .
C3 N3 C5 C4 -0.5(3) . .
C16 N3 C5 C4 -175.8(2) . .
C3 N3 C16 C21 101.3(3) . .
C5 N3 C16 C21 -84.1(3) . .
C3 N3 C16 C17 -84.6(3) . .
C5 N3 C16 C17 89.9(3) . .
C21 C16 C17 C18 -0.4(4) . .
N3 C16 C17 C18 -174.1(2) . .
C21 C16 C17 C22 179.8(2) . .
N3 C16 C17 C22 6.1(3) . .
C16 C17 C18 C19 0.2(4) . .
C22 C17 C18 C19 180.0(2) . .
C17 C18 C19 C20 -0.7(4) . .
C18 C19 C20 C21 1.3(4) . .
C17 C16 C21 C20 1.0(4) . .
N3 C16 C21 C20 174.7(2) . .
C17 C16 C21 C23 179.8(2) . .
N3 C16 C21 C23 -6.5(3) . .
C19 C20 C21 C16 -1.5(4) . .
C19 C20 C21 C23 179.7(3) . .
C106 C101 C102 C103 0.5(4) . .
C101 C102 C103 C104 -0.4(4) . .
C102 C103 C104 C105 0.2(4) . .
C103 C104 C105 C106 -0.2(4) . .
C104 C105 C106 C101 0.4(4) . .
C102 C101 C106 C105 -0.5(4) . .
