#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:00:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705052.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_7705052
loop_
_publ_author_name
'Du, Jun'
'Zhang, Yanan'
'Huang, Zeming'
'Zhou, Shuangliu'
'Fang, Huayi'
'Cui, Peng'
_publ_section_title
;
 Heterobimetallic Pd(0) complexes with Pd→ Ln (Ln = Sc, Y, Yb,
 Lu) dative bonds: rare-earth metal-dominated frustrated Lewis pair-like
 reactivity.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12311
_journal_page_last               12318
_journal_paper_doi               10.1039/d0dt02708a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H30 N P'
_chemical_formula_sum            'C28 H30 N P'
_chemical_formula_weight         411.50
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.007(2)
_cell_length_b                   9.309(2)
_cell_length_c                   20.761(4)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.373
_cell_measurement_theta_min      2.917
_cell_volume                     2264.4(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         2.839
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0771 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7324. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0437
_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)+(0.0733P)²+0.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3895
_reflns_number_total             5269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02708a3.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7705051--7705061.cif.'
_cod_database_code               7705052
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.29718(3) -0.67394(4) 0.46782(2) 0.03808(13) Uani 1 1 d . . . . .
N1 N -0.32146(12) -0.68057(16) 0.53762(7) 0.0455(3) Uani 1 1 d . . . . .
C1 C -0.36325(14) -0.3913(2) 0.44730(9) 0.0481(4) Uani 1 1 d . . . . .
H1 H -0.402348 -0.408126 0.480604 0.058 Uiso 1 1 calc R . . . .
C2 C -0.29546(13) -0.49802(17) 0.42962(8) 0.0397(3) Uani 1 1 d . . . . .
C3 C -0.23846(16) -0.4698(2) 0.37946(9) 0.0503(4) Uani 1 1 d . . . . .
H3 H -0.192278 -0.540126 0.367070 0.060 Uiso 1 1 calc R . . . .
C4 C -0.24974(17) -0.3384(2) 0.34786(10) 0.0565(5) Uani 1 1 d . . . . .
H4 H -0.211615 -0.320821 0.314189 0.068 Uiso 1 1 calc R . . . .
C5 C -0.31698(16) -0.2339(2) 0.36605(10) 0.0550(5) Uani 1 1 d . . . . .
H5 H -0.324572 -0.145404 0.344754 0.066 Uiso 1 1 calc R . . . .
C6 C -0.37306(17) -0.2598(2) 0.41563(11) 0.0581(5) Uani 1 1 d . . . . .
H6 H -0.418153 -0.188313 0.428121 0.070 Uiso 1 1 calc R . . . .
C7 C -0.41633(14) -0.76254(18) 0.41421(8) 0.0424(4) Uani 1 1 d . . . . .
C8 C -0.43481(17) -0.7525(2) 0.34645(9) 0.0602(5) Uani 1 1 d . . . . .
H8 H -0.386577 -0.696709 0.327258 0.072 Uiso 1 1 calc R . . . .
C9 C -0.52457(19) -0.8250(3) 0.30704(11) 0.0708(6) Uani 1 1 d . . . . .
H9 H -0.535816 -0.819097 0.261358 0.085 Uiso 1 1 calc R . . . .
C10 C -0.59667(19) -0.9050(3) 0.33448(12) 0.0738(6) Uani 1 1 d . . . . .
H10 H -0.657535 -0.952711 0.307572 0.089 Uiso 1 1 calc R . . . .
C11 C -0.5800(2) -0.9154(3) 0.40108(13) 0.0781(7) Uani 1 1 d . . . . .
H11 H -0.629323 -0.970459 0.419823 0.094 Uiso 1 1 calc R . . . .
C12 C -0.48965(17) -0.8441(2) 0.44112(10) 0.0601(5) Uani 1 1 d . . . . .
H12 H -0.478552 -0.851492 0.486749 0.072 Uiso 1 1 calc R . . . .
C13 C -0.17006(14) -0.76120(17) 0.45129(8) 0.0407(3) Uani 1 1 d . . . . .
C14 C -0.17520(17) -0.8969(2) 0.42403(9) 0.0530(4) Uani 1 1 d . . . . .
H14 H -0.245201 -0.943469 0.412116 0.064 Uiso 1 1 calc R . . . .
C15 C -0.0781(2) -0.9643(2) 0.41419(10) 0.0658(6) Uani 1 1 d . . . . .
H15 H -0.083468 -1.054777 0.394727 0.079 Uiso 1 1 calc R . . . .
C16 C 0.0261(2) -0.8993(2) 0.43282(11) 0.0645(6) Uani 1 1 d . . . . .
H16 H 0.091358 -0.945359 0.426052 0.077 Uiso 1 1 calc R . . . .
C17 C 0.03398(18) -0.7660(2) 0.46154(12) 0.0654(6) Uani 1 1 d . . . . .
H17 H 0.104746 -0.721890 0.475090 0.078 Uiso 1 1 calc R . . . .
C18 C -0.06372(16) -0.6974(2) 0.47024(11) 0.0551(5) Uani 1 1 d . . . . .
H18 H -0.057962 -0.606401 0.489211 0.066 Uiso 1 1 calc R . . . .
C19 C -0.19194(17) -0.5012(2) 0.60496(9) 0.0505(4) Uani 1 1 d . . . . .
H19A H -0.247829 -0.426080 0.590631 0.061 Uiso 1 1 calc R . . . .
H19B H -0.140381 -0.502592 0.574927 0.061 Uiso 1 1 calc R . . . .
C20 C -0.25271(13) -0.64553(17) 0.60205(7) 0.0373(3) Uani 1 1 d . . . . .
C21 C -0.16312(18) -0.7607(2) 0.62653(10) 0.0580(5) Uani 1 1 d . . . . .
H21A H -0.111462 -0.766932 0.596664 0.070 Uiso 1 1 calc R . . . .
H21B H -0.200391 -0.853078 0.626715 0.070 Uiso 1 1 calc R . . . .
C22 C -0.0952(2) -0.7266(3) 0.69596(11) 0.0682(6) Uani 1 1 d . . . . .
H22 H -0.037559 -0.801219 0.710267 0.082 Uiso 1 1 calc R . . . .
C23 C -0.03764(18) -0.5830(3) 0.69611(12) 0.0736(6) Uani 1 1 d . . . . .
H23A H 0.006003 -0.561807 0.740185 0.088 Uiso 1 1 calc R . . . .
H23B H 0.014685 -0.585775 0.666548 0.088 Uiso 1 1 calc R . . . .
C24 C -0.1766(2) -0.7230(3) 0.74223(11) 0.0737(6) Uani 1 1 d . . . . .
H24A H -0.214434 -0.815174 0.741657 0.088 Uiso 1 1 calc R . . . .
H24B H -0.134540 -0.704512 0.786932 0.088 Uiso 1 1 calc R . . . .
C25 C -0.26401(18) -0.6066(3) 0.72080(9) 0.0637(6) Uani 1 1 d . . . . .
H25 H -0.316217 -0.603465 0.751050 0.076 Uiso 1 1 calc R . . . .
C26 C -0.2055(2) -0.4625(2) 0.72092(10) 0.0672(6) Uani 1 1 d . . . . .
H26A H -0.262130 -0.387950 0.706968 0.081 Uiso 1 1 calc R . . . .
H26B H -0.163524 -0.439855 0.765199 0.081 Uiso 1 1 calc R . . . .
C27 C -0.12466(18) -0.4677(2) 0.67446(10) 0.0612(5) Uani 1 1 d . . . . .
H27 H -0.086332 -0.374713 0.674633 0.073 Uiso 1 1 calc R . . . .
C28 C -0.33173(16) -0.6392(3) 0.65057(9) 0.0576(5) Uani 1 1 d . . . . .
H28A H -0.370881 -0.730426 0.650343 0.069 Uiso 1 1 calc R . . . .
H28B H -0.388829 -0.565208 0.636773 0.069 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'
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
_geom_angle_publ_flag
N1 P1 C2 117.91(8) . . ?
N1 P1 C7 105.89(8) . . ?
N1 P1 C13 119.78(8) . . ?
C2 P1 C13 103.21(7) . . ?
C7 P1 C2 102.99(8) . . ?
C7 P1 C13 105.23(8) . . ?
C20 N1 P1 132.33(11) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.23(17) . . ?
C1 C2 P1 117.81(13) . . ?
C1 C2 C3 118.51(16) . . ?
C3 C2 P1 123.39(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.67(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.06(18) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.93(18) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.59(18) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 121.77(14) . . ?
C12 C7 P1 119.60(13) . . ?
C12 C7 C8 118.63(17) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.19(19) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.7(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 121.32(13) . . ?
C14 C13 C18 117.71(16) . . ?
C18 C13 P1 120.80(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.95(19) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.53(19) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.68(19) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.39(19) . . ?
C17 C18 H18 119.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C20 C19 C27 111.61(14) . . ?
C27 C19 H19A 109.3 . . ?
C27 C19 H19B 109.3 . . ?
N1 C20 C19 114.00(13) . . ?
N1 C20 C21 111.58(14) . . ?
N1 C20 C28 107.88(13) . . ?
C19 C20 C21 108.04(14) . . ?
C19 C20 C28 107.51(14) . . ?
C21 C20 C28 107.55(15) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.16(16) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22 109.6 . . ?
C23 C22 C21 109.69(19) . . ?
C23 C22 H22 109.6 . . ?
C23 C22 C24 109.8(2) . . ?
C24 C22 C21 108.59(19) . . ?
C24 C22 H22 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C27 C23 C22 110.25(17) . . ?
C27 C23 H23A 109.6 . . ?
C27 C23 H23B 109.6 . . ?
C22 C24 H24A 109.8 . . ?
C22 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 C22 109.48(17) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25 109.5 . . ?
C24 C25 C26 110.11(18) . . ?
C24 C25 C28 109.15(18) . . ?
C26 C25 H25 109.5 . . ?
C26 C25 C28 109.01(18) . . ?
C28 C25 H25 109.5 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.43(16) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C19 C27 H27 109.6 . . ?
C23 C27 C19 109.17(18) . . ?
C23 C27 C26 109.58(19) . . ?
C23 C27 H27 109.6 . . ?
C26 C27 C19 109.23(16) . . ?
C26 C27 H27 109.6 . . ?
C20 C28 C25 110.92(14) . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.5406(14) . ?
P1 C2 1.8217(17) . ?
P1 C7 1.8083(17) . ?
P1 C13 1.8266(17) . ?
N1 C20 1.447(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(2) . ?
C1 C6 1.382(3) . ?
C2 C3 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(2) . ?
C7 C12 1.370(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(2) . ?
C13 C18 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.524(2) . ?
C19 C27 1.524(3) . ?
C20 C21 1.525(2) . ?
C20 C28 1.529(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.526(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.505(3) . ?
C22 C24 1.513(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C27 1.497(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.507(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.514(3) . ?
C25 C28 1.536(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.512(3) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C20 C19 47.1(2) . . . . ?
P1 N1 C20 C21 -75.6(2) . . . . ?
P1 N1 C20 C28 166.45(15) . . . . ?
P1 C2 C3 C4 173.38(15) . . . . ?
P1 C7 C8 C9 178.05(17) . . . . ?
P1 C7 C12 C11 -178.60(18) . . . . ?
P1 C13 C14 C15 -177.33(15) . . . . ?
P1 C13 C18 C17 176.14(16) . . . . ?
N1 P1 C2 C1 -29.19(16) . . . . ?
N1 P1 C2 C3 157.11(14) . . . . ?
N1 P1 C7 C8 167.11(17) . . . . ?
N1 P1 C7 C12 -14.00(18) . . . . ?
N1 P1 C13 C14 96.99(15) . . . . ?
N1 P1 C13 C18 -78.24(17) . . . . ?
N1 C20 C21 C22 -177.05(16) . . . . ?
N1 C20 C28 C25 178.39(17) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 P1 N1 C20 -74.56(18) . . . . ?
C2 P1 C7 C8 42.71(18) . . . . ?
C2 P1 C7 C12 -138.41(16) . . . . ?
C2 P1 C13 C14 -129.52(14) . . . . ?
C2 P1 C13 C18 55.25(16) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C6 C1 C2 P1 -174.27(14) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 P1 N1 C20 170.90(16) . . . . ?
C7 P1 C2 C1 86.92(14) . . . . ?
C7 P1 C2 C3 -86.77(16) . . . . ?
C7 P1 C13 C14 -21.87(16) . . . . ?
C7 P1 C13 C18 162.90(15) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C13 P1 N1 C20 52.38(19) . . . . ?
C13 P1 C2 C1 -163.75(13) . . . . ?
C13 P1 C2 C3 22.56(16) . . . . ?
C13 P1 C7 C8 -65.10(18) . . . . ?
C13 P1 C7 C12 113.78(17) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C18 C13 C14 C15 -2.0(3) . . . . ?
C19 C20 C21 C22 56.9(2) . . . . ?
C19 C20 C28 C25 -58.2(2) . . . . ?
C20 C19 C27 C23 59.6(2) . . . . ?
C20 C19 C27 C26 -60.2(2) . . . . ?
C20 C21 C22 C23 -58.8(2) . . . . ?
C20 C21 C22 C24 61.2(2) . . . . ?
C21 C20 C28 C25 57.9(2) . . . . ?
C21 C22 C23 C27 59.8(2) . . . . ?
C21 C22 C24 C25 -61.3(2) . . . . ?
C22 C23 C27 C19 -59.8(2) . . . . ?
C22 C23 C27 C26 59.8(2) . . . . ?
C22 C24 C25 C26 -58.9(2) . . . . ?
C22 C24 C25 C28 60.7(2) . . . . ?
C23 C22 C24 C25 58.7(2) . . . . ?
C24 C22 C23 C27 -59.5(2) . . . . ?
C24 C25 C26 C27 59.3(2) . . . . ?
C24 C25 C28 C20 -59.9(2) . . . . ?
C25 C26 C27 C19 60.2(2) . . . . ?
C25 C26 C27 C23 -59.3(2) . . . . ?
C26 C25 C28 C20 60.4(2) . . . . ?
C27 C19 C20 N1 177.85(15) . . . . ?
C27 C19 C20 C21 -57.5(2) . . . . ?
C27 C19 C20 C28 58.3(2) . . . . ?
C28 C20 C21 C22 -58.9(2) . . . . ?
C28 C25 C26 C27 -60.4(2) . . . . ?
