#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:45:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179456 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/53/4335384.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_4335384
loop_
_publ_author_name
'Daniela Förster'
'Jan Nickolaus'
'Martin Nieger'
'Zoltán Benkö'
'Andreas W. Ehlers'
'Dietrich Gudat'
_publ_section_title
;
 Donor-Free Phosphenium-Metal(0)-Halides with Unsymmetrically Bridging
 Phosphenium Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7699
_journal_page_last               7708
_journal_paper_doi               10.1021/ic400886b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C52 H72 Cl2 N4 P2 Pd2'
_chemical_formula_sum            'C52 H72 Cl2 N4 P2 Pd2'
_chemical_formula_weight         1098.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 104.2790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7928(3)
_cell_length_b                   14.4161(4)
_cell_length_c                   14.5891(4)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.2
_cell_volume                     2607.43(12)
_computing_cell_refinement       'Bruker APEXII suite'
_computing_data_collection       'Bruker APEXII suite'
_computing_data_reduction        'Bruker APEXII suite'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII duo'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28697
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+1.7522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                7001
_reflns_number_total             7912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400886b_si_002.cif
_cod_data_source_block           daf05
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4335384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.544125(8) 0.440034(6) 0.566774(7) 0.01244(3) Uani 1 1 d .
Cl1 Cl 0.63071(3) 0.35471(3) 0.70003(3) 0.02329(7) Uani 1 1 d .
P1 P 0.54547(3) 0.59714(2) 0.58078(2) 0.01420(6) Uani 1 1 d .
N2 N 0.49462(9) 0.64050(8) 0.66753(8) 0.0133(2) Uani 1 1 d .
C3 C 0.56781(11) 0.69334(10) 0.73240(10) 0.0200(3) Uani 1 1 d .
H3 H 0.5529 0.7206 0.7871 0.024 Uiso 1 1 calc R
C4 C 0.66291(11) 0.70153(10) 0.70871(10) 0.0197(3) Uani 1 1 d .
H4 H 0.7231 0.7352 0.7444 0.024 Uiso 1 1 calc R
N5 N 0.66152(9) 0.65453(7) 0.62568(8) 0.0130(2) Uani 1 1 d .
C6 C 0.74332(10) 0.66852(9) 0.57367(9) 0.0153(2) Uani 1 1 d .
C7 C 0.82196(11) 0.59975(10) 0.57735(10) 0.0175(2) Uani 1 1 d .
C8 C 0.89739(12) 0.61505(11) 0.52426(12) 0.0246(3) Uani 1 1 d .
H8 H 0.9515 0.5698 0.5246 0.030 Uiso 1 1 calc R
C9 C 0.89473(13) 0.69507(12) 0.47106(13) 0.0298(4) Uani 1 1 d .
H9 H 0.9467 0.7039 0.4352 0.036 Uiso 1 1 calc R
C10 C 0.81706(13) 0.76206(11) 0.46978(12) 0.0276(3) Uani 1 1 d .
H10 H 0.8163 0.8166 0.4331 0.033 Uiso 1 1 calc R
C11 C 0.73968(11) 0.75058(10) 0.52161(11) 0.0193(3) Uani 1 1 d .
C12 C 0.65648(12) 0.82607(10) 0.51952(11) 0.0211(3) Uani 1 1 d .
H12 H 0.6132 0.8085 0.5653 0.025 Uiso 1 1 calc R
C13 C 0.57909(13) 0.83466(12) 0.42168(12) 0.0291(3) Uani 1 1 d .
H13A H 0.5259 0.8833 0.4229 0.044 Uiso 1 1 calc R
H13B H 0.5419 0.7754 0.4042 0.044 Uiso 1 1 calc R
H13C H 0.6198 0.8507 0.3752 0.044 Uiso 1 1 calc R
C14 C 0.71064(14) 0.91945(11) 0.55115(13) 0.0290(3) Uani 1 1 d .
H14A H 0.6552 0.9668 0.5494 0.043 Uiso 1 1 calc R
H14B H 0.7555 0.9374 0.5085 0.043 Uiso 1 1 calc R
H14C H 0.7558 0.9139 0.6158 0.043 Uiso 1 1 calc R
C15 C 0.82784(11) 0.51550(10) 0.64023(11) 0.0199(3) Uani 1 1 d .
H15 H 0.7524 0.4990 0.6420 0.024 Uiso 1 1 calc R
C16 C 0.87729(16) 0.43069(11) 0.60481(14) 0.0339(4) Uani 1 1 d .
H16A H 0.8792 0.3790 0.6488 0.051 Uiso 1 1 calc R
H16B H 0.9508 0.4453 0.6007 0.051 Uiso 1 1 calc R
H16C H 0.8336 0.4133 0.5421 0.051 Uiso 1 1 calc R
C17 C 0.88995(16) 0.53846(13) 0.74122(12) 0.0335(4) Uani 1 1 d .
H17A H 0.8937 0.4832 0.7811 0.050 Uiso 1 1 calc R
H17B H 0.8529 0.5884 0.7662 0.050 Uiso 1 1 calc R
H17C H 0.9631 0.5585 0.7412 0.050 Uiso 1 1 calc R
C18 C 0.38135(10) 0.63894(9) 0.66755(9) 0.0144(2) Uani 1 1 d .
C19 C 0.31604(11) 0.71159(9) 0.62105(10) 0.0169(2) Uani 1 1 d .
C20 C 0.20892(12) 0.71336(11) 0.62743(11) 0.0215(3) Uani 1 1 d .
H20 H 0.1625 0.7617 0.5972 0.026 Uiso 1 1 calc R
C21 C 0.16944(12) 0.64550(11) 0.67729(12) 0.0247(3) Uani 1 1 d .
H21 H 0.0969 0.6487 0.6824 0.030 Uiso 1 1 calc R
C22 C 0.23482(12) 0.57334(11) 0.71963(11) 0.0240(3) Uani 1 1 d .
H22 H 0.2059 0.5265 0.7520 0.029 Uiso 1 1 calc R
C23 C 0.34278(11) 0.56787(9) 0.71573(10) 0.0179(3) Uani 1 1 d .
C24 C 0.41238(12) 0.48736(10) 0.76113(11) 0.0218(3) Uani 1 1 d .
H24 H 0.4836 0.4932 0.7448 0.026 Uiso 1 1 calc R
C25 C 0.36201(15) 0.39485(11) 0.72083(13) 0.0307(4) Uani 1 1 d .
H25A H 0.4083 0.3436 0.7509 0.046 Uiso 1 1 calc R
H25B H 0.3550 0.3934 0.6524 0.046 Uiso 1 1 calc R
H25C H 0.2906 0.3884 0.7334 0.046 Uiso 1 1 calc R
C26 C 0.43343(16) 0.48949(13) 0.86880(12) 0.0340(4) Uani 1 1 d .
H26A H 0.4788 0.4366 0.8957 0.051 Uiso 1 1 calc R
H26B H 0.3647 0.4859 0.8869 0.051 Uiso 1 1 calc R
H26C H 0.4703 0.5474 0.8929 0.051 Uiso 1 1 calc R
C27 C 0.35812(12) 0.78758(10) 0.56710(11) 0.0199(3) Uani 1 1 d .
H27 H 0.4264 0.7645 0.5534 0.024 Uiso 1 1 calc R
C28 C 0.38573(15) 0.87473(11) 0.62774(13) 0.0311(4) Uani 1 1 d .
H28A H 0.4129 0.9227 0.5919 0.047 Uiso 1 1 calc R
H28B H 0.4412 0.8600 0.6853 0.047 Uiso 1 1 calc R
H28C H 0.3209 0.8975 0.6449 0.047 Uiso 1 1 calc R
C29 C 0.28019(14) 0.81053(11) 0.47261(11) 0.0284(3) Uani 1 1 d .
H29A H 0.3112 0.8594 0.4408 0.043 Uiso 1 1 calc R
H29B H 0.2116 0.8320 0.4836 0.043 Uiso 1 1 calc R
H29C H 0.2676 0.7549 0.4328 0.043 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'
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'
Pd Pd -0.9988 1.0072 '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
P1 Pd1 P1 108.387(11) 3_666 .
P1 Pd1 Cl1 134.346(14) 3_666 .
P1 Pd1 Cl1 117.268(13) . .
P1 Pd1 Pd1 54.785(10) 3_666 3_666
P1 Pd1 Pd1 53.601(9) . 3_666
Cl1 Pd1 Pd1 170.869(11) . 3_666
N2 P1 N5 89.55(5) . .
N2 P1 Pd1 127.70(4) . 3_666
N5 P1 Pd1 133.17(4) . 3_666
N2 P1 Pd1 116.27(4) . .
N5 P1 Pd1 120.70(4) . .
Pd1 P1 Pd1 71.613(11) 3_666 .
C3 N2 C18 121.08(11) . .
C3 N2 P1 113.42(9) . .
C18 N2 P1 124.57(9) . .
C4 C3 N2 111.94(12) . .
C4 C3 H3 124.0 . .
N2 C3 H3 124.0 . .
C3 C4 N5 111.32(12) . .
C3 C4 H4 124.3 . .
N5 C4 H4 124.3 . .
C4 N5 C6 122.32(11) . .
C4 N5 P1 113.61(9) . .
C6 N5 P1 123.04(9) . .
C11 C6 C7 123.02(12) . .
C11 C6 N5 118.00(12) . .
C7 C6 N5 118.98(12) . .
C8 C7 C6 117.01(13) . .
C8 C7 C15 121.71(13) . .
C6 C7 C15 121.21(12) . .
C9 C8 C7 121.16(14) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C10 C9 C8 120.48(14) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.88(14) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 117.44(13) . .
C10 C11 C12 119.46(13) . .
C6 C11 C12 123.10(12) . .
C11 C12 C13 111.50(13) . .
C11 C12 C14 111.18(13) . .
C13 C12 C14 110.53(13) . .
C11 C12 H12 107.8 . .
C13 C12 H12 107.8 . .
C14 C12 H12 107.8 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 C16 113.65(13) . .
C7 C15 C17 110.31(13) . .
C16 C15 C17 109.89(13) . .
C7 C15 H15 107.6 . .
C16 C15 H15 107.6 . .
C17 C15 H15 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 123.14(12) . .
C23 C18 N2 119.20(12) . .
C19 C18 N2 117.63(11) . .
C20 C19 C18 117.24(13) . .
C20 C19 C27 119.94(13) . .
C18 C19 C27 122.81(12) . .
C21 C20 C19 120.83(14) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 120.48(13) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 121.29(13) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C22 C23 C18 116.95(13) . .
C22 C23 C24 120.40(12) . .
C18 C23 C24 122.64(12) . .
C23 C24 C26 111.74(13) . .
C23 C24 C25 110.67(13) . .
C26 C24 C25 111.27(13) . .
C23 C24 H24 107.7 . .
C26 C24 H24 107.7 . .
C25 C24 H24 107.7 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C19 C27 C29 112.81(12) . .
C19 C27 C28 110.68(12) . .
C29 C27 C28 110.58(13) . .
C19 C27 H27 107.5 . .
C29 C27 H27 107.5 . .
C28 C27 H27 107.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.2401(4) 3_666
Pd1 P1 2.2738(4) .
Pd1 Cl1 2.3361(4) .
Pd1 Pd1 2.6410(2) 3_666
P1 N2 1.6799(11) .
P1 N5 1.6846(11) .
P1 Pd1 2.2401(4) 3_666
N2 C3 1.3840(17) .
N2 C18 1.4492(16) .
C3 C4 1.3494(19) .
C3 H3 0.9500 .
C4 N5 1.3841(17) .
C4 H4 0.9500 .
N5 C6 1.4503(16) .
C6 C11 1.4004(19) .
C6 C7 1.4040(18) .
C7 C8 1.3958(19) .
C7 C15 1.5128(19) .
C8 C9 1.386(2) .
C8 H8 0.9500 .
C9 C10 1.382(2) .
C9 H9 0.9500 .
C10 C11 1.396(2) .
C10 H10 0.9500 .
C11 C12 1.517(2) .
C12 C13 1.528(2) .
C12 C14 1.532(2) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.524(2) .
C15 C17 1.528(2) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.3994(18) .
C18 C19 1.4055(19) .
C19 C20 1.3965(19) .
C19 C27 1.5227(19) .
C20 C21 1.387(2) .
C20 H20 0.9500 .
C21 C22 1.381(2) .
C21 H21 0.9500 .
C22 C23 1.3985(19) .
C22 H22 0.9500 .
C23 C24 1.513(2) .
C24 C26 1.527(2) .
C24 C25 1.534(2) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.525(2) .
C27 C28 1.527(2) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 Cl1 0.95 2.52 3.4475(14) 163.9 2_656
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
P1 Pd1 P1 N2 123.69(5) 3_666 .
Cl1 Pd1 P1 N2 -56.36(5) . .
Pd1 Pd1 P1 N2 123.69(5) 3_666 .
P1 Pd1 P1 N5 -129.87(5) 3_666 .
Cl1 Pd1 P1 N5 50.08(5) . .
Pd1 Pd1 P1 N5 -129.87(5) 3_666 .
P1 Pd1 P1 Pd1 0.0 3_666 3_666
Cl1 Pd1 P1 Pd1 179.956(13) . 3_666
N5 P1 N2 C3 -3.53(10) . .
Pd1 P1 N2 C3 -152.71(8) 3_666 .
Pd1 P1 N2 C3 120.91(9) . .
N5 P1 N2 C18 165.51(11) . .
Pd1 P1 N2 C18 16.33(13) 3_666 .
Pd1 P1 N2 C18 -70.05(11) . .
C18 N2 C3 C4 -166.71(13) . .
P1 N2 C3 C4 2.76(16) . .
N2 C3 C4 N5 -0.09(18) . .
C3 C4 N5 C6 166.13(13) . .
C3 C4 N5 P1 -2.60(16) . .
N2 P1 N5 C4 3.49(10) . .
Pd1 P1 N5 C4 149.72(8) 3_666 .
Pd1 P1 N5 C4 -117.18(9) . .
N2 P1 N5 C6 -165.14(10) . .
Pd1 P1 N5 C6 -18.91(13) 3_666 .
Pd1 P1 N5 C6 74.18(11) . .
C4 N5 C6 C11 -74.59(17) . .
P1 N5 C6 C11 93.08(14) . .
C4 N5 C6 C7 105.60(15) . .
P1 N5 C6 C7 -86.74(14) . .
C11 C6 C7 C8 -1.4(2) . .
N5 C6 C7 C8 178.39(13) . .
C11 C6 C7 C15 175.41(14) . .
N5 C6 C7 C15 -4.8(2) . .
C6 C7 C8 C9 0.5(2) . .
C15 C7 C8 C9 -176.33(16) . .
C7 C8 C9 C10 0.3(3) . .
C8 C9 C10 C11 -0.2(3) . .
C9 C10 C11 C6 -0.7(3) . .
C9 C10 C11 C12 179.25(16) . .
C7 C6 C11 C10 1.5(2) . .
N5 C6 C11 C10 -178.28(13) . .
C7 C6 C11 C12 -178.41(14) . .
N5 C6 C11 C12 1.8(2) . .
C10 C11 C12 C13 67.26(19) . .
C6 C11 C12 C13 -112.80(16) . .
C10 C11 C12 C14 -56.58(19) . .
C6 C11 C12 C14 123.35(15) . .
C8 C7 C15 C16 -30.2(2) . .
C6 C7 C15 C16 153.15(14) . .
C8 C7 C15 C17 93.75(17) . .
C6 C7 C15 C17 -82.93(17) . .
C3 N2 C18 C23 -95.42(16) . .
P1 N2 C18 C23 96.34(14) . .
C3 N2 C18 C19 82.56(16) . .
P1 N2 C18 C19 -85.68(14) . .
C23 C18 C19 C20 2.6(2) . .
N2 C18 C19 C20 -175.32(12) . .
C23 C18 C19 C27 -178.73(13) . .
N2 C18 C19 C27 3.37(19) . .
C18 C19 C20 C21 -0.4(2) . .
C27 C19 C20 C21 -179.13(14) . .
C19 C20 C21 C22 -1.7(2) . .
C20 C21 C22 C23 1.7(2) . .
C21 C22 C23 C18 0.3(2) . .
C21 C22 C23 C24 -178.93(15) . .
C19 C18 C23 C22 -2.5(2) . .
N2 C18 C23 C22 175.33(12) . .
C19 C18 C23 C24 176.71(13) . .
N2 C18 C23 C24 -5.4(2) . .
C22 C23 C24 C26 -67.63(19) . .
C18 C23 C24 C26 113.15(16) . .
C22 C23 C24 C25 56.98(18) . .
C18 C23 C24 C25 -122.25(15) . .
C20 C19 C27 C29 -44.40(18) . .
C18 C19 C27 C29 136.95(14) . .
C20 C19 C27 C28 80.10(17) . .
C18 C19 C27 C28 -98.56(16) . .
