#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/82/2228206.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_2228206
loop_
_publ_author_name
'Engelbrecht, Ilana'
'Visser, Hendrik G.'
'Roodt, Andreas'
_publ_section_title
;
 N,N-Bis(diphenylphosphanyl)cyclopentanamine
;
_journal_coeditor_code           BG2375
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3322
_journal_page_last               o3323
_journal_paper_doi               10.1107/S1600536810048907
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H29 N P2'
_chemical_formula_moiety         'C29 H29 N P2'
_chemical_formula_sum            'C29 H29 N P2'
_chemical_formula_weight         453.47
_chemical_name_systematic
;
N,N-Bis(diphenylphosphanyl)cyclopentanamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.144(4)
_cell_angle_beta                 101.261(5)
_cell_angle_gamma                99.707(5)
_cell_formula_units_Z            2
_cell_length_a                   8.803(5)
_cell_length_b                   11.166(4)
_cell_length_c                   12.685(5)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.70
_cell_volume                     1189.3(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12794
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.2
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                4333
_reflns_number_total             5817
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2375.cif
_cod_data_source_block           I
_cod_original_cell_volume        1189.3(10)
_cod_database_code               2228206
_cod_database_fobs_code          2228206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.91678(19) 0.34252(17) 0.75151(15) 0.0160(4) Uani d . 1 . .
H H1 0.9698 0.278 0.7211 0.019 Uiso calc R 1 A 1
C C2 0.9126(2) 0.44037(18) 0.67528(16) 0.0198(4) Uani d . 1 C .
H H2A 0.9168 0.4043 0.6008 0.024 Uiso calc R 1 B 1
H H2B 0.8154 0.4746 0.6716 0.024 Uiso calc R 1 B 1
C C3A 1.0595(2) 0.5401(2) 0.72654(18) 0.0283(5) Uani d P 0.822(4) C 1
H H3A1 1.0467 0.6203 0.7042 0.034 Uiso calc PR 0.822(4) C 1
H H3A2 1.1549 0.5173 0.706 0.034 Uiso calc PR 0.822(4) C 1
C C4A 1.0695(3) 0.5448(2) 0.8501(2) 0.0252(6) Uani d P 0.822(4) C 1
H H4A1 1.1775 0.5823 0.8926 0.03 Uiso calc PR 0.822(4) C 1
H H4A2 0.9939 0.5922 0.8748 0.03 Uiso calc PR 0.822(4) C 1
C C5A 1.0262(2) 0.41072(18) 0.86124(16) 0.0222(4) Uani d P 0.822(4) C 1
H H5A1 0.9707 0.4024 0.9215 0.027 Uiso calc PR 0.822(4) C 1
H H5A2 1.1226 0.3755 0.8771 0.027 Uiso calc PR 0.822(4) C 1
C C3B 1.0595(2) 0.5401(2) 0.72654(18) 0.0283(5) Uani d P 0.178(4) C 2
H H3B1 1.1228 0.5556 0.6714 0.034 Uiso calc PR 0.178(4) C 2
H H3B2 1.0268 0.6177 0.7509 0.034 Uiso calc PR 0.178(4) C 2
C C4B 1.1460(13) 0.5064(11) 0.8099(10) 0.0252(6) Uani d P 0.178(4) C 2
H H4B1 1.1998 0.5793 0.8655 0.03 Uiso calc PR 0.178(4) C 2
H H4B2 1.2274 0.4649 0.7861 0.03 Uiso calc PR 0.178(4) C 2
C C5B 1.0262(2) 0.41072(18) 0.86124(16) 0.0222(4) Uani d P 0.178(4) C 2
H H5B1 1.0822 0.3549 0.9018 0.027 Uiso calc PR 0.178(4) C 2
H H5B2 0.9686 0.4545 0.9082 0.027 Uiso calc PR 0.178(4) C 2
C C11 0.7060(2) 0.13812(17) 0.55819(15) 0.0155(4) Uani d . 1 C .
C C12 0.6196(2) 0.20991(19) 0.49657(16) 0.0222(4) Uani d . 1 . .
H H12 0.5488 0.2514 0.5273 0.027 Uiso calc R 1 . .
C C13 0.6355(2) 0.22151(19) 0.39194(16) 0.0222(4) Uani d . 1 . .
H H13 0.5776 0.2722 0.3521 0.027 Uiso calc R 1 . .
C C14 0.7355(2) 0.15971(18) 0.34479(16) 0.0193(4) Uani d . 1 . .
H H14 0.7461 0.1676 0.2727 0.023 Uiso calc R 1 . .
C C15 0.8197(2) 0.08648(19) 0.40339(16) 0.0228(4) Uani d . 1 . .
H H15 0.8877 0.0431 0.3713 0.027 Uiso calc R 1 . .
C C16 0.8051(2) 0.07612(18) 0.50916(16) 0.0191(4) Uani d . 1 . .
H H16 0.8639 0.0258 0.5487 0.023 Uiso calc R 1 . .
C C21 0.8152(2) 0.03788(17) 0.74897(15) 0.0164(4) Uani d . 1 C .
C C22 0.7770(2) -0.08818(18) 0.70735(16) 0.0199(4) Uani d . 1 . .
H H22 0.688 -0.1188 0.6487 0.024 Uiso calc R 1 . .
C C23 0.8659(2) -0.16896(18) 0.74967(16) 0.0218(4) Uani d . 1 . .
H H23 0.8371 -0.2543 0.7205 0.026 Uiso calc R 1 . .
C C24 0.9970(2) -0.12568(19) 0.83469(16) 0.0227(4) Uani d . 1 . .
H H24 1.058 -0.1811 0.8642 0.027 Uiso calc R 1 . .
C C25 1.0383(2) -0.00127(19) 0.87619(17) 0.0239(4) Uani d . 1 . .
H H25 1.1293 0.029 0.9334 0.029 Uiso calc R 1 . .
C C26 0.9474(2) 0.08001(18) 0.83467(16) 0.0206(4) Uani d . 1 . .
H H26 0.9757 0.165 0.865 0.025 Uiso calc R 1 . .
C C31 0.4685(2) 0.35868(17) 0.71326(15) 0.0157(4) Uani d . 1 C .
C C32 0.4624(2) 0.45295(19) 0.65030(16) 0.0204(4) Uani d . 1 . .
H H32 0.5452 0.5236 0.6677 0.024 Uiso calc R 1 . .
C C33 0.3364(2) 0.4442(2) 0.56256(17) 0.0253(5) Uani d . 1 . .
H H33 0.3344 0.5081 0.5197 0.03 Uiso calc R 1 . .
C C34 0.2143(2) 0.3431(2) 0.53752(16) 0.0246(5) Uani d . 1 . .
H H34 0.1288 0.337 0.4771 0.03 Uiso calc R 1 . .
C C35 0.2165(2) 0.24971(19) 0.60091(16) 0.0227(4) Uani d . 1 . .
H H35 0.1317 0.1805 0.5843 0.027 Uiso calc R 1 . .
C C36 0.3429(2) 0.25774(18) 0.68856(16) 0.0191(4) Uani d . 1 . .
H H36 0.3436 0.1941 0.7318 0.023 Uiso calc R 1 . .
C C41 0.5704(2) 0.29021(17) 0.91837(15) 0.0163(4) Uani d . 1 C .
C C42 0.4502(2) 0.33272(19) 0.96094(16) 0.0207(4) Uani d . 1 . .
H H42 0.4064 0.3973 0.9326 0.025 Uiso calc R 1 . .
C C43 0.3941(2) 0.2821(2) 1.04375(17) 0.0257(5) Uani d . 1 . .
H H43 0.312 0.3116 1.0713 0.031 Uiso calc R 1 . .
C C44 0.4581(2) 0.1883(2) 1.08629(16) 0.0246(4) Uani d . 1 . .
H H44 0.4195 0.1529 1.1427 0.03 Uiso calc R 1 . .
C C45 0.5785(2) 0.14650(19) 1.04613(16) 0.0220(4) Uani d . 1 . .
H H45 0.6231 0.0828 1.0756 0.026 Uiso calc R 1 . .
C C46 0.6347(2) 0.19717(18) 0.96279(15) 0.0184(4) Uani d . 1 . .
H H46 0.7175 0.168 0.9361 0.022 Uiso calc R 1 . .
N N1 0.75799(16) 0.27932(14) 0.76314(12) 0.0155(3) Uani d . 1 C .
P P1 0.67417(5) 0.13242(5) 0.69726(4) 0.01549(12) Uani d . 1 . .
P P2 0.64933(5) 0.37383(5) 0.81951(4) 0.01544(12) Uani d . 1 . .
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 0 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 114.93(14) ?
N1 C1 C5A . . 113.39(15) ?
C2 C1 C5A . . 105.15(16) ?
N1 C1 H1 . . 107.7 ?
C2 C1 H1 . . 107.7 ?
C5A C1 H1 . . 107.7 ?
C3A C2 C1 . . 104.78(16) ?
C3A C2 H2A . . 110.8 ?
C1 C2 H2A . . 110.8 ?
C3A C2 H2B . . 110.8 ?
C1 C2 H2B . . 110.8 ?
H2A C2 H2B . . 108.9 ?
C2 C3A C4A . . 103.07(17) ?
C2 C3A H3A1 . . 111.1 ?
C4A C3A H3A1 . . 111.1 ?
C2 C3A H3A2 . . 111.1 ?
C4A C3A H3A2 . . 111.1 ?
H3A1 C3A H3A2 . . 109.1 ?
C5A C4A C3A . . 103.38(19) ?
C5A C4A H4A1 . . 111.1 ?
C3A C4A H4A1 . . 111.1 ?
C5A C4A H4A2 . . 111.1 ?
C3A C4A H4A2 . . 111.1 ?
H4A1 C4A H4A2 . . 109.1 ?
C4A C5A C1 . . 107.22(17) ?
C4A C5A H5A1 . . 110.3 ?
C1 C5A H5A1 . . 110.3 ?
C4A C5A H5A2 . . 110.3 ?
C1 C5A H5A2 . . 110.3 ?
H5A1 C5A H5A2 . . 108.5 ?
H4B1 C4B H4B2 . . 108.5 ?
C16 C11 C12 . . 117.63(17) ?
C16 C11 P1 . . 125.95(14) ?
C12 C11 P1 . . 116.41(13) ?
C13 C12 C11 . . 121.19(17) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 120.32(18) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 119.47(18) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.17(17) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C11 . . 121.20(17) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C26 C21 C22 . . 117.78(17) ?
C26 C21 P1 . . 124.69(15) ?
C22 C21 P1 . . 117.13(14) ?
C23 C22 C21 . . 121.44(19) ?
C23 C22 H22 . . 119.3 ?
C21 C22 H22 . . 119.3 ?
C22 C23 C24 . . 120.10(19) ?
C22 C23 H23 . . 120 ?
C24 C23 H23 . . 120 ?
C25 C24 C23 . . 119.51(18) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 120.43(19) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C26 C21 . . 120.72(19) ?
C25 C26 H26 . . 119.6 ?
C21 C26 H26 . . 119.6 ?
C36 C31 C32 . . 118.66(17) ?
C36 C31 P2 . . 124.46(14) ?
C32 C31 P2 . . 116.80(14) ?
C33 C32 C31 . . 120.67(19) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C34 C33 C32 . . 120.24(19) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C33 C34 C35 . . 119.90(18) ?
C33 C34 H34 . . 120.1 ?
C35 C34 H34 . . 120 ?
C36 C35 C34 . . 120.09(19) ?
C36 C35 H35 . . 120 ?
C34 C35 H35 . . 120 ?
C35 C36 C31 . . 120.40(18) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
C46 C41 C42 . . 118.29(17) ?
C46 C41 P2 . . 123.86(13) ?
C42 C41 P2 . . 117.40(14) ?
C43 C42 C41 . . 121.13(18) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C44 . . 119.87(18) ?
C42 C43 H43 . . 120.1 ?
C44 C43 H43 . . 120.1 ?
C45 C44 C43 . . 119.67(18) ?
C45 C44 H44 . . 120.2 ?
C43 C44 H44 . . 120.2 ?
C44 C45 C46 . . 120.47(18) ?
C44 C45 H45 . . 119.8 ?
C46 C45 H45 . . 119.8 ?
C41 C46 C45 . . 120.55(17) ?
C41 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C1 N1 P1 . . 121.43(12) ?
C1 N1 P2 . . 115.22(12) ?
P1 N1 P2 . . 121.76(9) ?
N1 P1 C21 . . 104.70(9) ?
N1 P1 C11 . . 102.52(8) ?
C21 P1 C11 . . 101.65(8) ?
N1 P2 C41 . . 104.71(8) ?
N1 P2 C31 . . 104.59(8) ?
C41 P2 C31 . . 100.62(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.499(2) ?
C1 C2 . 1.547(3) ?
C1 C5A . 1.553(3) ?
C1 H1 . 1 ?
C2 C3A . 1.530(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3A C4A . 1.546(3) ?
C3A H3A1 . 0.99 ?
C3A H3A2 . 0.99 ?
C4A C5A . 1.512(3) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A H5A1 . 0.99 ?
C5A H5A2 . 0.99 ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C11 C16 . 1.392(2) ?
C11 C12 . 1.400(3) ?
C11 P1 . 1.847(2) ?
C12 C13 . 1.381(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.384(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.382(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.389(3) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C26 . 1.397(3) ?
C21 C22 . 1.400(3) ?
C21 P1 . 1.8388(19) ?
C22 C23 . 1.381(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.388(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.383(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.393(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C36 . 1.396(3) ?
C31 C32 . 1.400(3) ?
C31 P2 . 1.842(2) ?
C32 C33 . 1.390(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.378(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.394(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.393(3) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 C46 . 1.391(3) ?
C41 C42 . 1.403(2) ?
C41 P2 . 1.8274(19) ?
C42 C43 . 1.387(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.388(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.386(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.393(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
N1 P1 . 1.7157(17) ?
N1 P2 . 1.7205(16) ?
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
C2 H2B P2 . 0.99 2.82 3.269(2) 108.2
C5A H5A1 P2 . 0.99 2.82 3.202(3) 103.8
C12 H12 Cg1 . 0.95 2.72 3.667(2) 174.4
C3A H3A2 Cg1 1_655 0.99 2.89 3.811(2) 155.4
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3A . . . . 145.49(16) ?
C5A C1 C2 C3A . . . . 20.08(18) ?
C1 C2 C3A C4A . . . . -37.2(2) ?
C2 C3A C4A C5A . . . . 40.1(2) ?
C3A C4A C5A C1 . . . . -27.7(2) ?
N1 C1 C5A C4A . . . . -121.37(17) ?
C2 C1 C5A C4A . . . . 4.99(19) ?
C16 C11 C12 C13 . . . . -1.8(3) ?
P1 C11 C12 C13 . . . . 179.38(16) ?
C11 C12 C13 C14 . . . . 1.4(3) ?
C12 C13 C14 C15 . . . . -0.2(3) ?
C13 C14 C15 C16 . . . . -0.7(3) ?
C14 C15 C16 C11 . . . . 0.3(3) ?
C12 C11 C16 C15 . . . . 0.9(3) ?
P1 C11 C16 C15 . . . . 179.66(15) ?
C26 C21 C22 C23 . . . . 0.5(3) ?
P1 C21 C22 C23 . . . . -172.64(14) ?
C21 C22 C23 C24 . . . . -0.6(3) ?
C22 C23 C24 C25 . . . . -0.3(3) ?
C23 C24 C25 C26 . . . . 1.3(3) ?
C24 C25 C26 C21 . . . . -1.4(3) ?
C22 C21 C26 C25 . . . . 0.5(3) ?
P1 C21 C26 C25 . . . . 173.05(14) ?
C36 C31 C32 C33 . . . . -2.2(3) ?
P2 C31 C32 C33 . . . . 174.66(14) ?
C31 C32 C33 C34 . . . . 1.0(3) ?
C32 C33 C34 C35 . . . . 0.5(3) ?
C33 C34 C35 C36 . . . . -0.9(3) ?
C34 C35 C36 C31 . . . . -0.4(3) ?
C32 C31 C36 C35 . . . . 1.9(3) ?
P2 C31 C36 C35 . . . . -174.75(14) ?
C46 C41 C42 C43 . . . . -1.2(3) ?
P2 C41 C42 C43 . . . . -173.85(16) ?
C41 C42 C43 C44 . . . . 0.5(3) ?
C42 C43 C44 C45 . . . . 0.5(3) ?
C43 C44 C45 C46 . . . . -0.6(3) ?
C42 C41 C46 C45 . . . . 1.1(3) ?
P2 C41 C46 C45 . . . . 173.20(15) ?
C44 C45 C46 C41 . . . . -0.2(3) ?
C2 C1 N1 P1 . . . . 103.43(17) ?
C5A C1 N1 P1 . . . . -135.56(14) ?
C2 C1 N1 P2 . . . . -62.41(19) ?
C5A C1 N1 P2 . . . . 58.59(18) ?
C1 N1 P1 C21 . . . . 59.96(15) ?
P2 N1 P1 C21 . . . . -135.12(10) ?
C1 N1 P1 C11 . . . . -45.82(15) ?
P2 N1 P1 C11 . . . . 119.10(10) ?
C26 C21 P1 N1 . . . . 8.13(17) ?
C22 C21 P1 N1 . . . . -179.28(13) ?
C26 C21 P1 C11 . . . . 114.56(16) ?
C22 C21 P1 C11 . . . . -72.86(15) ?
C16 C11 P1 N1 . . . . 112.33(17) ?
C12 C11 P1 N1 . . . . -68.92(16) ?
C16 C11 P1 C21 . . . . 4.20(19) ?
C12 C11 P1 C21 . . . . -177.05(15) ?
C1 N1 P2 C41 . . . . -135.34(13) ?
P1 N1 P2 C41 . . . . 58.87(12) ?
C1 N1 P2 C31 . . . . 119.28(13) ?
P1 N1 P2 C31 . . . . -46.52(12) ?
C46 C41 P2 N1 . . . . 20.87(18) ?
C42 C41 P2 N1 . . . . -166.95(15) ?
C46 C41 P2 C31 . . . . 129.18(17) ?
C42 C41 P2 C31 . . . . -58.64(17) ?
C36 C31 P2 N1 . . . . 76.55(16) ?
C32 C31 P2 N1 . . . . -100.16(15) ?
C36 C31 P2 C41 . . . . -31.86(17) ?
C32 C31 P2 C41 . . . . 151.43(14) ?
