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#$Date: 2022-06-06 04:37:17 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566689.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_1566689
loop_
_publ_author_name
'Kucmierczyk, Peter'
'Behrens, Stephan'
'Kubis, Christoph'
'Baumann, Wolfgang'
'Wei, Zhihong'
'Jiao, Haijun'
'Dong, Kaiwu'
'Spannenberg, Anke'
'Neumann, Helfried'
'Jackstell, Ralf'
'Börner, Armin'
'Franke, Robert'
'Beller, Matthias'
_publ_section_title
;
 (In situ) spectroscopic studies on state-of-the-art Pd(ii) catalysts in
 solution for the alkoxycarbonylation of alkenes
;
_journal_issue                   10
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3175
_journal_page_last               3189
_journal_paper_doi               10.1039/D0CY02248A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C26 H40 B2 N2 P2'
_chemical_formula_weight         464.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.273(2)
_cell_angle_beta                 102.525(2)
_cell_angle_gamma                105.201(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1591(8)
_cell_length_b                   11.3142(10)
_cell_length_c                   15.1394(14)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.41
_cell_volume                     1408.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61035
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.446
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.304
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0328
_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)+(0.0508P)²+0.4149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6149
_reflns_number_total             6782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy02248a2.cif
_cod_data_source_block           AX1543
_cod_depositor_comments
'Adding full bibliography for 1566688--1566690.cif.'
_cod_original_cell_volume        1407.9(2)
_cod_database_code               1566689
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 1.10244(16) 0.75078(13) 0.23439(10) 0.0303(3) Uani 1 1 d . . . . .
B2 B 0.62290(15) 0.23384(12) 0.27622(9) 0.0280(2) Uani 1 1 d . . . . .
C1 C 0.85257(12) 0.51514(10) 0.25924(7) 0.02222(19) Uani 1 1 d . . . . .
H1D H 0.9280 0.4703 0.2780 0.027 Uiso 1 1 calc R U . . .
H1E H 0.7705 0.4969 0.2919 0.027 Uiso 1 1 calc R U . . .
C2 C 0.77359(13) 0.45848(9) 0.15327(7) 0.0232(2) Uani 1 1 d . . . . .
C3 C 0.86952(15) 0.44580(11) 0.09376(8) 0.0311(2) Uani 1 1 d . . . . .
H3 H 0.9812 0.4737 0.1208 0.037 Uiso 1 1 calc R U . . .
C4 C 0.80525(18) 0.39338(12) -0.00379(9) 0.0404(3) Uani 1 1 d . . . . .
H4 H 0.8722 0.3845 -0.0431 0.048 Uiso 1 1 calc R U . . .
C5 C 0.64316(18) 0.35408(12) -0.04358(9) 0.0420(3) Uani 1 1 d . . . . .
H5 H 0.5983 0.3201 -0.1106 0.050 Uiso 1 1 calc R U . . .
C6 C 0.54599(16) 0.36430(12) 0.01433(8) 0.0344(3) Uani 1 1 d . . . . .
H6 H 0.4346 0.3364 -0.0136 0.041 Uiso 1 1 calc R U . . .
C7 C 0.60891(13) 0.41492(10) 0.11324(7) 0.0250(2) Uani 1 1 d . . . . .
C8 C 0.49492(12) 0.41671(10) 0.17186(8) 0.0243(2) Uani 1 1 d . . . . .
H8A H 0.3963 0.4231 0.1338 0.029 Uiso 1 1 calc R U . . .
H8B H 0.5423 0.4939 0.2284 0.029 Uiso 1 1 calc R U . . .
C9 C 0.80461(12) 0.76245(10) 0.29732(7) 0.0230(2) Uani 1 1 d . . . . .
C10 C 0.81944(15) 0.87057(11) 0.26715(9) 0.0316(2) Uani 1 1 d . . . . .
H10 H 0.9087 0.9055 0.2475 0.038 Uiso 1 1 calc R U . . .
C11 C 0.70168(16) 0.92711(12) 0.26607(9) 0.0376(3) Uani 1 1 d . . . . .
H11 H 0.7091 1.0014 0.2458 0.045 Uiso 1 1 calc R U . . .
C12 C 0.57471(15) 0.87370(12) 0.29469(9) 0.0359(3) Uani 1 1 d . . . . .
H12 H 0.4926 0.9103 0.2950 0.043 Uiso 1 1 calc R U . . .
C13 C 0.56877(15) 0.76560(12) 0.32304(10) 0.0376(3) Uani 1 1 d . . . . .
H13 H 0.4797 0.7287 0.3422 0.045 Uiso 1 1 calc R U . . .
C14 C 1.05814(14) 0.72233(12) 0.43031(8) 0.0296(2) Uani 1 1 d . . . . .
C15 C 0.94891(18) 0.65623(17) 0.48066(9) 0.0458(3) Uani 1 1 d . . . . .
H15A H 1.0051 0.6806 0.5484 0.069 Uiso 1 1 calc R U . . .
H15B H 0.9170 0.5628 0.4530 0.069 Uiso 1 1 calc R U . . .
H15C H 0.8546 0.6830 0.4728 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1131(2) 0.86729(15) 0.47723(11) 0.0621(5) Uani 1 1 d . . . . .
H16A H 1.1734 0.8880 0.5439 0.093 Uiso 1 1 calc R U . . .
H16B H 1.0208 0.8963 0.4737 0.093 Uiso 1 1 calc R U . . .
H16C H 1.1806 0.9107 0.4442 0.093 Uiso 1 1 calc R U . . .
C17 C 1.20071(17) 0.67493(19) 0.43806(10) 0.0510(4) Uani 1 1 d . . . . .
H17A H 1.2743 0.7215 0.4097 0.077 Uiso 1 1 calc R U . . .
H17B H 1.1648 0.5827 0.4044 0.077 Uiso 1 1 calc R U . . .
H17C H 1.2544 0.6902 0.5051 0.077 Uiso 1 1 calc R U . . .
C18 C 0.32998(12) 0.14543(10) 0.10018(7) 0.0239(2) Uani 1 1 d . . . . .
C19 C 0.36222(15) 0.03100(11) 0.07802(9) 0.0330(2) Uani 1 1 d . . . . .
H19 H 0.4404 0.0150 0.1218 0.040 Uiso 1 1 calc R U . . .
C20 C 0.27721(17) -0.06007(12) -0.01000(10) 0.0398(3) Uani 1 1 d . . . . .
H20 H 0.2967 -0.1394 -0.0277 0.048 Uiso 1 1 calc R U . . .
C21 C 0.16496(15) -0.03281(12) -0.07045(9) 0.0378(3) Uani 1 1 d . . . . .
H21 H 0.1068 -0.0924 -0.1314 0.045 Uiso 1 1 calc R U . . .
C22 C 0.13735(15) 0.08238(13) -0.04177(8) 0.0347(3) Uani 1 1 d . . . . .
H22 H 0.0567 0.0987 -0.0836 0.042 Uiso 1 1 calc R U . . .
C23 C 0.30960(13) 0.29519(11) 0.28302(8) 0.0272(2) Uani 1 1 d . . . . .
C24 C 0.18392(15) 0.34700(13) 0.23705(10) 0.0357(3) Uani 1 1 d . . . . .
H24A H 0.1320 0.2937 0.1708 0.054 Uiso 1 1 calc R U . . .
H24B H 0.2345 0.4359 0.2392 0.054 Uiso 1 1 calc R U . . .
H24C H 0.1049 0.3445 0.2717 0.054 Uiso 1 1 calc R U . . .
C25 C 0.22922(16) 0.16418(13) 0.29381(10) 0.0384(3) Uani 1 1 d . . . . .
H25A H 0.1595 0.1738 0.3338 0.058 Uiso 1 1 calc R U . . .
H25B H 0.3102 0.1317 0.3234 0.058 Uiso 1 1 calc R U . . .
H25C H 0.1667 0.1034 0.2311 0.058 Uiso 1 1 calc R U . . .
C26 C 0.40890(16) 0.39023(13) 0.38096(9) 0.0388(3) Uani 1 1 d . . . . .
H26A H 0.3389 0.4063 0.4196 0.058 Uiso 1 1 calc R U . . .
H26B H 0.4678 0.4713 0.3734 0.058 Uiso 1 1 calc R U . . .
H26C H 0.4835 0.3538 0.4125 0.058 Uiso 1 1 calc R U . . .
N1 N 0.68071(11) 0.70940(9) 0.32531(8) 0.0312(2) Uani 1 1 d . . . . .
N2 N 0.21843(11) 0.17208(9) 0.04185(7) 0.0289(2) Uani 1 1 d . . . . .
P1 P 0.95890(3) 0.68788(2) 0.30201(2) 0.02019(7) Uani 1 1 d . . . . .
P2 P 0.44604(3) 0.27341(2) 0.21070(2) 0.02076(7) Uani 1 1 d . . . . .
H1A H 1.1762(18) 0.6861(15) 0.2295(11) 0.043(4) Uiso 1 1 d . . . . .
H1B H 1.0248(18) 0.7381(15) 0.1613(11) 0.042(4) Uiso 1 1 d . . . . .
H1C H 1.170(2) 0.8539(17) 0.2774(12) 0.054(5) Uiso 1 1 d . . . . .
H2A H 0.6904(18) 0.3173(15) 0.3386(11) 0.039(4) Uiso 1 1 d . . . . .
H2B H 0.6921(19) 0.2132(15) 0.2253(11) 0.044(4) Uiso 1 1 d . . . . .
H2C H 0.5723(19) 0.1474(15) 0.2982(11) 0.043(4) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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
P1 B1 H1A 105.6(8) . . ?
P1 B1 H1B 105.5(8) . . ?
H1A B1 H1B 110.4(11) . . ?
P1 B1 H1C 105.6(9) . . ?
H1A B1 H1C 114.7(12) . . ?
H1B B1 H1C 114.1(12) . . ?
P2 B2 H2A 106.7(8) . . ?
P2 B2 H2B 107.5(8) . . ?
H2A B2 H2B 113.2(11) . . ?
P2 B2 H2C 106.6(8) . . ?
H2A B2 H2C 110.6(11) . . ?
H2B B2 H2C 111.7(11) . . ?
C2 C1 P1 115.88(7) . . ?
C2 C1 H1D 108.3 . . ?
P1 C1 H1D 108.3 . . ?
C2 C1 H1E 108.3 . . ?
P1 C1 H1E 108.3 . . ?
H1D C1 H1E 107.4 . . ?
C3 C2 C7 119.12(10) . . ?
C3 C2 C1 118.25(10) . . ?
C7 C2 C1 122.60(9) . . ?
C4 C3 C2 121.38(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.53(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.92(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 121.26(12) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.74(10) . . ?
C6 C7 C8 118.12(10) . . ?
C2 C7 C8 123.12(9) . . ?
C7 C8 P2 112.59(7) . . ?
C7 C8 H8A 109.1 . . ?
P2 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
P2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 122.71(10) . . ?
N1 C9 P1 117.19(8) . . ?
C10 C9 P1 120.09(8) . . ?
C9 C10 C11 118.94(11) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.77(12) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.53(11) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N1 C13 C12 124.06(12) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C16 C14 C17 110.08(13) . . ?
C16 C14 C15 108.86(12) . . ?
C17 C14 C15 109.41(12) . . ?
C16 C14 P1 108.25(9) . . ?
C17 C14 P1 107.53(8) . . ?
C15 C14 P1 112.69(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 123.31(10) . . ?
N2 C18 P2 115.87(8) . . ?
C19 C18 P2 120.76(9) . . ?
C18 C19 C20 118.44(12) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 118.59(12) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.26(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N2 C22 C21 123.36(12) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C26 109.50(10) . . ?
C24 C23 C25 109.85(10) . . ?
C26 C23 C25 109.64(10) . . ?
C24 C23 P2 111.95(8) . . ?
C26 C23 P2 107.93(8) . . ?
C25 C23 P2 107.92(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 N1 C9 116.99(10) . . ?
C22 N2 C18 117.00(10) . . ?
C9 P1 C1 104.89(5) . . ?
C9 P1 C14 105.60(5) . . ?
C1 P1 C14 104.89(5) . . ?
C9 P1 B1 111.65(6) . . ?
C1 P1 B1 115.93(5) . . ?
C14 P1 B1 112.99(6) . . ?
C18 P2 C8 103.22(5) . . ?
C18 P2 C23 107.29(5) . . ?
C8 P2 C23 106.08(5) . . ?
C18 P2 B2 111.19(5) . . ?
C8 P2 B2 115.97(5) . . ?
C23 P2 B2 112.36(6) . . ?
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
B1 P1 1.9262(13) . ?
B1 H1A 1.119(16) . ?
B1 H1B 1.133(16) . ?
B1 H1C 1.126(18) . ?
B2 P2 1.9224(13) . ?
B2 H2A 1.094(15) . ?
B2 H2B 1.122(16) . ?
B2 H2C 1.123(16) . ?
C1 C2 1.5130(14) . ?
C1 P1 1.8261(10) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.3981(15) . ?
C2 C7 1.4006(15) . ?
C3 C4 1.3845(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3856(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4004(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.5109(15) . ?
C8 P2 1.8292(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.3400(14) . ?
C9 C10 1.3856(16) . ?
C9 P1 1.8230(10) . ?
C10 C11 1.3899(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3695(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3782(19) . ?
C12 H12 0.9500 . ?
C13 N1 1.3392(15) . ?
C13 H13 0.9500 . ?
C14 C16 1.5247(19) . ?
C14 C17 1.5285(17) . ?
C14 C15 1.5301(18) . ?
C14 P1 1.8580(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 N2 1.3443(14) . ?
C18 C19 1.3857(15) . ?
C18 P2 1.8262(11) . ?
C19 C20 1.3936(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3826(19) . ?
C21 H21 0.9500 . ?
C22 N2 1.3383(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.5319(16) . ?
C23 C26 1.5336(16) . ?
C23 C25 1.5352(16) . ?
C23 P2 1.8582(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C1 C2 C3 72.80(11) . . . . ?
P1 C1 C2 C7 -109.26(10) . . . . ?
C7 C2 C3 C4 1.22(17) . . . . ?
C1 C2 C3 C4 179.23(11) . . . . ?
C2 C3 C4 C5 0.79(19) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C5 C6 C7 C2 1.53(17) . . . . ?
C5 C6 C7 C8 -176.96(11) . . . . ?
C3 C2 C7 C6 -2.33(16) . . . . ?
C1 C2 C7 C6 179.74(10) . . . . ?
C3 C2 C7 C8 176.07(10) . . . . ?
C1 C2 C7 C8 -1.85(15) . . . . ?
C6 C7 C8 P2 92.60(11) . . . . ?
C2 C7 C8 P2 -85.82(11) . . . . ?
N1 C9 C10 C11 0.27(18) . . . . ?
P1 C9 C10 C11 -178.71(9) . . . . ?
C9 C10 C11 C12 -0.15(19) . . . . ?
C10 C11 C12 C13 -0.27(19) . . . . ?
C11 C12 C13 N1 0.6(2) . . . . ?
N2 C18 C19 C20 1.42(18) . . . . ?
P2 C18 C19 C20 -175.77(9) . . . . ?
C18 C19 C20 C21 -0.38(19) . . . . ?
C19 C20 C21 C22 -1.27(19) . . . . ?
C20 C21 C22 N2 2.11(19) . . . . ?
C12 C13 N1 C9 -0.53(19) . . . . ?
C10 C9 N1 C13 0.06(17) . . . . ?
P1 C9 N1 C13 179.07(9) . . . . ?
C21 C22 N2 C18 -1.10(18) . . . . ?
C19 C18 N2 C22 -0.69(16) . . . . ?
P2 C18 N2 C22 176.63(8) . . . . ?
N1 C9 P1 C1 41.00(10) . . . . ?
C10 C9 P1 C1 -139.97(9) . . . . ?
N1 C9 P1 C14 -69.50(10) . . . . ?
C10 C9 P1 C14 109.53(10) . . . . ?
N1 C9 P1 B1 167.33(9) . . . . ?
C10 C9 P1 B1 -13.64(11) . . . . ?
C2 C1 P1 C9 74.90(8) . . . . ?
C2 C1 P1 C14 -174.08(8) . . . . ?
C2 C1 P1 B1 -48.72(10) . . . . ?
C16 C14 P1 C9 -54.77(11) . . . . ?
C17 C14 P1 C9 -173.67(10) . . . . ?
C15 C14 P1 C9 65.68(10) . . . . ?
C16 C14 P1 C1 -165.27(11) . . . . ?
C17 C14 P1 C1 75.83(11) . . . . ?
C15 C14 P1 C1 -44.82(10) . . . . ?
C16 C14 P1 B1 67.54(12) . . . . ?
C17 C14 P1 B1 -51.36(12) . . . . ?
C15 C14 P1 B1 -172.01(9) . . . . ?
N2 C18 P2 C8 -45.12(9) . . . . ?
C19 C18 P2 C8 132.28(10) . . . . ?
N2 C18 P2 C23 66.66(9) . . . . ?
C19 C18 P2 C23 -115.94(10) . . . . ?
N2 C18 P2 B2 -170.11(8) . . . . ?
C19 C18 P2 B2 7.29(11) . . . . ?
C7 C8 P2 C18 -68.50(8) . . . . ?
C7 C8 P2 C23 178.83(7) . . . . ?
C7 C8 P2 B2 53.32(9) . . . . ?
C24 C23 P2 C18 -66.39(9) . . . . ?
C26 C23 P2 C18 173.03(8) . . . . ?
C25 C23 P2 C18 54.62(9) . . . . ?
C24 C23 P2 C8 43.42(9) . . . . ?
C26 C23 P2 C8 -77.16(9) . . . . ?
C25 C23 P2 C8 164.43(8) . . . . ?
C24 C23 P2 B2 171.10(8) . . . . ?
C26 C23 P2 B2 50.53(10) . . . . ?
C25 C23 P2 B2 -67.89(10) . . . . ?
