#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:08:19 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717241.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_7717241
loop_
_publ_author_name
'Dwivedi, Khilesh C.'
'Sabharwal, Gazal'
'Kote, Basvaraj S.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 NiII, PdII and PtII pincer complexes of
 2-(diphenylphosphanyl)-N-(2-(diphenyl-phosphanyl)benzyl)benzamide:
 synthesis, reactivity and catalytic studies.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18321
_journal_page_last               18329
_journal_paper_doi               10.1039/d4dt02611j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H31 N O P2'
_chemical_formula_sum            'C38 H31 N O P2'
_chemical_formula_weight         579.58
_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_date             2024-06-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.322(4)
_cell_angle_beta                 90.855(4)
_cell_angle_gamma                102.047(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3738(10)
_cell_length_b                   11.1864(11)
_cell_length_c                   13.0776(12)
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.27
_cell_volume                     1466.9(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0928
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            153671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.010
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0509
_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)+(0.0166P)²+1.6944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5492
_reflns_number_total             7401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02611j2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7717241--7717247.cif.'
_cod_database_code               7717241
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C32(H32), C19(H19), C18(H18), C17(H17), C11(H11),
 C12(H12), C13(H13), C9(H9), C10(H10), C6(H6), C5(H5), C4(H4), C3(H3), C29(H29),
  C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C25(H25),
 C24(H24), C23(H23), C22(H22), C16(H16), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
P2 P 0.44729(6) 0.91123(5) 0.20931(4) 0.03239(14) Uani 1 1 d . . . . .
P1 P 0.84754(6) 0.61559(5) 0.60227(4) 0.02987(13) Uani 1 1 d . . . . .
O1 O 0.77344(17) 0.73995(15) 0.44394(13) 0.0413(4) Uani 1 1 d . . . . .
N1 N 0.71377(18) 0.92200(19) 0.48742(14) 0.0328(4) Uani 1 1 d . . . . .
C30 C 0.0823(2) 0.8211(3) -0.01917(18) 0.0439(6) Uani 1 1 d . . . . .
H30 H 0.007068 0.804335 -0.065473 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1839(2) 0.7611(3) -0.04064(18) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.179631 0.704145 -0.102612 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2932(2) 0.7835(2) 0.02801(17) 0.0370(5) Uani 1 1 d . . . . .
H32 H 0.362315 0.740685 0.012989 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3021(2) 0.8683(2) 0.11877(16) 0.0317(5) Uani 1 1 d . . . . .
C26 C 0.3912(2) 0.84058(19) 0.32498(16) 0.0286(4) Uani 1 1 d . . . . .
C21 C 0.4835(2) 0.85127(19) 0.40831(16) 0.0284(4) Uani 1 1 d . . . . .
C20 C 0.6281(2) 0.9044(2) 0.39474(17) 0.0326(5) Uani 1 1 d . . . . .
H20A H 0.660486 0.848578 0.339990 0.039 Uiso 1 1 calc R U . . .
H20B H 0.635654 0.985160 0.370282 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7872(2) 0.8387(2) 0.50147(16) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.8906(2) 0.8730(2) 0.58845(15) 0.0279(4) Uani 1 1 d . . . . .
C7 C 0.9316(2) 0.7804(2) 0.63511(16) 0.0288(4) Uani 1 1 d . . . . .
C14 C 0.9191(2) 0.5465(2) 0.70303(17) 0.0316(5) Uani 1 1 d . . . . .
C19 C 1.0289(2) 0.4953(2) 0.67746(18) 0.0359(5) Uani 1 1 d . . . . .
H19 H 1.067913 0.504851 0.613068 0.043 Uiso 1 1 calc R U . . .
C18 C 1.0815(2) 0.4308(2) 0.7451(2) 0.0402(6) Uani 1 1 d . . . . .
H18 H 1.155996 0.396603 0.726925 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0253(2) 0.4166(2) 0.8384(2) 0.0427(6) Uani 1 1 d . . . . .
H17 H 1.060728 0.371859 0.884325 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4295(2) 0.6203(2) 0.72212(19) 0.0396(5) Uani 1 1 d . . . . .
H11 H 0.342907 0.619762 0.745047 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5317(2) 0.7193(2) 0.75762(19) 0.0388(5) Uani 1 1 d . . . . .
H12 H 0.515610 0.786407 0.805502 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6579(2) 0.7205(2) 0.72320(18) 0.0349(5) Uani 1 1 d . . . . .
H13 H 0.727650 0.788711 0.748008 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6839(2) 0.62315(19) 0.65279(16) 0.0286(4) Uani 1 1 d . . . . .
C9 C 0.5801(2) 0.5240(2) 0.61900(17) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.595886 0.456286 0.571723 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4533(2) 0.5223(2) 0.65329(19) 0.0404(6) Uani 1 1 d . . . . .
H10 H 0.383401 0.453883 0.629361 0.049 Uiso 1 1 calc R U . . .
C6 C 1.0380(2) 0.8169(2) 0.70763(16) 0.0330(5) Uani 1 1 d . . . . .
H6 H 1.067868 0.755734 0.739374 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1012(2) 0.9399(2) 0.73452(17) 0.0358(5) Uani 1 1 d . . . . .
H5 H 1.174280 0.961771 0.783164 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0582(2) 1.0303(2) 0.69086(17) 0.0351(5) Uani 1 1 d . . . . .
H4 H 1.099552 1.114866 0.710820 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9541(2) 0.9970(2) 0.61749(16) 0.0315(5) Uani 1 1 d . . . . .
H3 H 0.925402 1.059186 0.586474 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0898(3) 0.9056(3) 0.06985(19) 0.0433(6) Uani 1 1 d . . . . .
H29 H 0.019777 0.947268 0.084654 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1987(2) 0.9299(2) 0.13745(18) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.203438 0.989619 0.197745 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5487(2) 0.8095(2) 0.14643(17) 0.0360(5) Uani 1 1 d . . . . .
C34 C 0.5369(3) 0.6874(3) 0.16053(19) 0.0463(6) Uani 1 1 d . . . . .
H34 H 0.478638 0.654261 0.209673 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6099(4) 0.6136(4) 0.1030(2) 0.0713(11) Uani 1 1 d . . . . .
H35 H 0.602260 0.529859 0.112671 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6939(4) 0.6626(5) 0.0314(2) 0.0815(13) Uani 1 1 d . . . . .
H36 H 0.743475 0.611819 -0.008377 0.098 Uiso 1 1 calc R U . . .
C37 C 0.7068(3) 0.7831(4) 0.0171(2) 0.0683(10) Uani 1 1 d . . . . .
H37 H 0.764707 0.815282 -0.032619 0.082 Uiso 1 1 calc R U . . .
C38 C 0.6362(2) 0.8576(3) 0.07443(19) 0.0487(7) Uani 1 1 d . . . . .
H38 H 0.646583 0.941776 0.065353 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2587(2) 0.7891(2) 0.33750(17) 0.0319(5) Uani 1 1 d . . . . .
H25 H 0.196068 0.779716 0.281592 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2168(2) 0.7511(2) 0.43109(18) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.126054 0.717992 0.439072 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3078(2) 0.7621(2) 0.51178(18) 0.0357(5) Uani 1 1 d . . . . .
H23 H 0.279722 0.736636 0.575558 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4404(2) 0.8103(2) 0.49971(17) 0.0324(5) Uani 1 1 d . . . . .
H22 H 0.502678 0.815285 0.554977 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9174(3) 0.4672(2) 0.86586(19) 0.0414(6) Uani 1 1 d . . . . .
H16 H 0.879748 0.457890 0.930766 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8644(2) 0.5313(2) 0.79875(17) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.790070 0.565297 0.817887 0.042 Uiso 1 1 calc R U . . .
H1 H 0.723(3) 0.991(3) 0.531(2) 0.051(8) 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'
O O 0.0106 0.0060 '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
C27 P2 C26 104.44(10) . . ?
C33 P2 C27 99.76(10) . . ?
C33 P2 C26 103.62(10) . . ?
C14 P1 C7 101.53(10) . . ?
C14 P1 C8 101.18(10) . . ?
C8 P1 C7 99.81(10) . . ?
C20 N1 H1 119.2(19) . . ?
C1 N1 C20 120.51(19) . . ?
C1 N1 H1 120.0(19) . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C27 120.6(2) . . ?
C27 C32 H32 119.7 . . ?
C32 C27 P2 123.53(17) . . ?
C32 C27 C28 117.8(2) . . ?
C28 C27 P2 118.50(17) . . ?
C21 C26 P2 118.64(16) . . ?
C25 C26 P2 122.29(16) . . ?
C25 C26 C21 118.7(2) . . ?
C26 C21 C20 119.14(19) . . ?
C22 C21 C26 119.4(2) . . ?
C22 C21 C20 121.46(19) . . ?
N1 C20 C21 115.14(18) . . ?
N1 C20 H20A 108.5 . . ?
N1 C20 H20B 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O1 C1 N1 121.65(19) . . ?
O1 C1 C2 120.6(2) . . ?
N1 C1 C2 117.71(19) . . ?
C7 C2 C1 120.36(19) . . ?
C3 C2 C1 119.66(19) . . ?
C3 C2 C7 119.78(19) . . ?
C2 C7 P1 121.43(15) . . ?
C6 C7 P1 120.80(17) . . ?
C6 C7 C2 117.8(2) . . ?
C19 C14 P1 117.03(17) . . ?
C15 C14 P1 124.61(17) . . ?
C15 C14 C19 118.1(2) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C8 121.1(2) . . ?
C8 C13 H13 119.4 . . ?
C13 C8 P1 124.55(16) . . ?
C9 C8 P1 117.38(17) . . ?
C9 C8 C13 118.1(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C34 C33 P2 123.82(19) . . ?
C34 C33 C38 119.4(2) . . ?
C38 C33 P2 116.7(2) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
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
P2 C27 1.839(2) . ?
P2 C26 1.852(2) . ?
P2 C33 1.826(2) . ?
P1 C7 1.852(2) . ?
P1 C14 1.841(2) . ?
P1 C8 1.845(2) . ?
O1 C1 1.223(3) . ?
N1 C20 1.457(3) . ?
N1 C1 1.351(3) . ?
N1 H1 0.87(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(3) . ?
C30 C29 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C27 1.397(3) . ?
C27 C28 1.398(3) . ?
C26 C21 1.415(3) . ?
C26 C25 1.398(3) . ?
C21 C20 1.517(3) . ?
C21 C22 1.389(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 C2 1.503(3) . ?
C2 C7 1.409(3) . ?
C2 C3 1.400(3) . ?
C7 C6 1.398(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.400(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C11 C10 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.395(3) . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C33 C34 1.385(4) . ?
C33 C38 1.403(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C15 H15 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C27 C28 C29 177.13(19) . . . . ?
P2 C26 C21 C20 -8.2(3) . . . . ?
P2 C26 C21 C22 173.36(16) . . . . ?
P2 C26 C25 C24 -171.52(17) . . . . ?
P2 C33 C34 C35 174.4(2) . . . . ?
P2 C33 C38 C37 -174.0(2) . . . . ?
P1 C7 C6 C5 -179.05(18) . . . . ?
P1 C14 C19 C18 -173.78(18) . . . . ?
P1 C14 C15 C16 173.45(19) . . . . ?
P1 C8 C9 C10 -179.97(18) . . . . ?
O1 C1 C2 C7 -28.4(3) . . . . ?
O1 C1 C2 C3 146.4(2) . . . . ?
N1 C1 C2 C7 153.7(2) . . . . ?
N1 C1 C2 C3 -31.5(3) . . . . ?
C30 C31 C32 C27 -0.9(4) . . . . ?
C30 C29 C28 C27 -1.3(4) . . . . ?
C31 C30 C29 C28 -0.2(4) . . . . ?
C31 C32 C27 P2 -175.78(19) . . . . ?
C31 C32 C27 C28 -0.5(4) . . . . ?
C32 C27 C28 C29 1.6(4) . . . . ?
C27 P2 C26 C21 176.72(17) . . . . ?
C27 P2 C26 C25 -10.4(2) . . . . ?
C27 P2 C33 C34 -84.4(2) . . . . ?
C27 P2 C33 C38 90.81(18) . . . . ?
C26 P2 C27 C32 -109.6(2) . . . . ?
C26 P2 C27 C28 75.1(2) . . . . ?
C26 P2 C33 C34 23.1(2) . . . . ?
C26 P2 C33 C38 -161.60(17) . . . . ?
C26 C21 C20 N1 174.76(19) . . . . ?
C26 C21 C22 C23 -1.8(3) . . . . ?
C26 C25 C24 C23 -1.4(3) . . . . ?
C21 C26 C25 C24 1.4(3) . . . . ?
C20 N1 C1 O1 -8.5(3) . . . . ?
C20 N1 C1 C2 169.38(19) . . . . ?
C20 C21 C22 C23 179.8(2) . . . . ?
C1 N1 C20 C21 99.7(2) . . . . ?
C1 C2 C7 P1 -7.1(3) . . . . ?
C1 C2 C7 C6 173.11(19) . . . . ?
C1 C2 C3 C4 -174.0(2) . . . . ?
C2 C7 C6 C5 0.8(3) . . . . ?
C7 P1 C14 C19 -94.60(18) . . . . ?
C7 P1 C14 C15 91.7(2) . . . . ?
C7 P1 C8 C13 -17.6(2) . . . . ?
C7 P1 C8 C9 163.22(17) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C14 P1 C7 C2 -169.09(17) . . . . ?
C14 P1 C7 C6 10.7(2) . . . . ?
C14 P1 C8 C13 86.3(2) . . . . ?
C14 P1 C8 C9 -92.84(18) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
C19 C18 C17 C16 -0.6(4) . . . . ?
C18 C17 C16 C15 0.8(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C12 C11 C10 C9 -0.6(4) . . . . ?
C12 C13 C8 P1 -179.99(18) . . . . ?
C12 C13 C8 C9 -0.8(3) . . . . ?
C13 C8 C9 C10 0.8(3) . . . . ?
C8 P1 C7 C2 -65.43(19) . . . . ?
C8 P1 C7 C6 114.37(18) . . . . ?
C8 P1 C14 C19 162.83(17) . . . . ?
C8 P1 C14 C15 -10.8(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C6 C5 C4 C3 -2.0(3) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C3 C2 C7 P1 178.12(16) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C33 P2 C27 C32 -2.7(2) . . . . ?
C33 P2 C27 C28 -177.98(19) . . . . ?
C33 P2 C26 C21 72.68(18) . . . . ?
C33 P2 C26 C25 -114.42(19) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C33 C38 C37 1.5(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C36 C37 C38 C33 -1.3(4) . . . . ?
C38 C33 C34 C35 -0.7(4) . . . . ?
C25 C26 C21 C20 178.64(19) . . . . ?
C25 C26 C21 C22 0.2(3) . . . . ?
C25 C24 C23 C22 -0.2(3) . . . . ?
C24 C23 C22 C21 1.8(3) . . . . ?
C22 C21 C20 N1 -6.8(3) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
