#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:13:43 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/35/7133520.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_7133520
loop_
_publ_author_name
'Kaulage, Sandeep H.'
'Parvin, Nasrina'
'Khopade, Kishor V.'
'Khan, Shabana'
_publ_section_title
;
 A hybrid silylene-Pd catalyst: efficient C-N cross-coupling of sterically
 bulky amines and chiral amines.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9958
_journal_page_last               9961
_journal_paper_doi               10.1039/d4cc03108c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C41 H37 N'
_chemical_formula_sum            'C41 H37 N'
_chemical_formula_weight         543.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.526(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.939(2)
_cell_length_b                   26.563(6)
_cell_length_c                   11.124(2)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.16
_cell_volume                     2985.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.1577
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            105287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.1053 after correction.
The Ratio of minimum to maximum transmission is 0.6971.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       Needles
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0455P)²+2.1173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4736
_reflns_number_total             7440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03108c2.cif
_cod_data_source_block           4f
_cod_depositor_comments
'Adding full bibliography for 7133516--7133523.cif.'
_cod_original_cell_volume        2985.7(11)
_cod_database_code               7133520
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21)
1.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C38(H38)
1.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
N1 N 0.55160(14) 0.42032(5) 0.30581(14) 0.0129(3) Uani 1 1 d . . . . .
H1 H 0.570727 0.424460 0.389558 0.015 Uiso 1 1 calc R U . . .
C1 C 0.65442(17) 0.43174(6) 0.26259(16) 0.0115(4) Uani 1 1 d . . . . .
C2 C 0.72994(17) 0.47535(6) 0.31095(16) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.82915(16) 0.48812(6) 0.26790(16) 0.0115(3) Uani 1 1 d . . . . .
H3 H 0.881257 0.517238 0.302315 0.014 Uiso 1 1 calc R U . . .
C5 C 0.78385(17) 0.41486(7) 0.13445(16) 0.0128(4) Uani 1 1 d . . . . .
H5 H 0.802638 0.394254 0.073842 0.015 Uiso 1 1 calc R U . . .
C4 C 0.85420(17) 0.45929(7) 0.17547(16) 0.0128(4) Uani 1 1 d . . . . .
C6 C 0.68674(17) 0.39924(6) 0.17861(16) 0.0122(4) Uani 1 1 d . . . . .
C7 C 0.95336(18) 0.47560(7) 0.12016(18) 0.0172(4) Uani 1 1 d . . . . .
H7A H 1.004256 0.446330 0.112135 0.026 Uiso 1 1 calc R U . . .
H7B H 1.013501 0.500480 0.178120 0.026 Uiso 1 1 calc R U . . .
H7C H 0.907045 0.490623 0.034127 0.026 Uiso 1 1 calc R U . . .
C8 C 0.70326(17) 0.50658(6) 0.41387(16) 0.0125(4) Uani 1 1 d . . . . .
H8 H 0.605170 0.511272 0.380938 0.015 Uiso 1 1 calc R U . . .
C9 C 0.76294(17) 0.55931(6) 0.43011(17) 0.0132(4) Uani 1 1 d . . . . .
C10 C 0.71453(19) 0.59366(7) 0.32791(18) 0.0192(4) Uani 1 1 d . . . . .
H10 H 0.644045 0.583987 0.249770 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7673(2) 0.64165(7) 0.3382(2) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.733548 0.664418 0.267178 0.029 Uiso 1 1 calc R U . . .
C12 C 0.86986(19) 0.65648(7) 0.45250(19) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.906358 0.689343 0.460362 0.026 Uiso 1 1 calc R U . . .
C13 C 0.91757(19) 0.62284(7) 0.55398(19) 0.0196(4) Uani 1 1 d . . . . .
H13 H 0.987354 0.632684 0.632445 0.023 Uiso 1 1 calc R U . . .
C14 C 0.86501(17) 0.57469(7) 0.54314(17) 0.0158(4) Uani 1 1 d . . . . .
H14 H 0.899509 0.551986 0.614212 0.019 Uiso 1 1 calc R U . . .
C15 C 0.74169(17) 0.47709(7) 0.54102(16) 0.0129(4) Uani 1 1 d . . . . .
C16 C 0.83964(18) 0.44020(7) 0.57563(17) 0.0167(4) Uani 1 1 d . . . . .
H16 H 0.888187 0.434604 0.522021 0.020 Uiso 1 1 calc R U . . .
C17 C 0.8675(2) 0.41142(7) 0.68752(18) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.934297 0.386303 0.709625 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7978(2) 0.41940(8) 0.76647(18) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.814608 0.399105 0.841446 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7035(2) 0.45710(8) 0.73578(19) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.657442 0.463386 0.791369 0.029 Uiso 1 1 calc R U . . .
C20 C 0.67589(18) 0.48570(7) 0.62439(17) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.611167 0.511571 0.604511 0.022 Uiso 1 1 calc R U . . .
C21 C 0.62208(18) 0.34741(6) 0.14351(17) 0.0137(4) Uani 1 1 d . . . . .
H21 H 0.524218 0.352867 0.103596 0.016 Uiso 1 1 calc R U . . .
C22 C 0.66115(19) 0.32070(7) 0.04216(18) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.5809(2) 0.32459(8) -0.0882(2) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.499129 0.342059 -0.113667 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6192(3) 0.30302(10) -0.1831(2) 0.0460(7) Uani 1 1 d . . . . .
H24 H 0.563364 0.305837 -0.272486 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7381(3) 0.27765(9) -0.1470(3) 0.0464(7) Uani 1 1 d . . . . .
H25 H 0.764572 0.263258 -0.211368 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8176(3) 0.27334(8) -0.0178(2) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.899382 0.255887 0.007290 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7794(2) 0.29426(7) 0.0765(2) 0.0256(5) Uani 1 1 d . . . . .
H27 H 0.834782 0.290509 0.165749 0.031 Uiso 1 1 calc R U . . .
C28 C 0.65004(18) 0.31396(7) 0.26233(17) 0.0149(4) Uani 1 1 d . . . . .
C29 C 0.75199(19) 0.32331(7) 0.38141(18) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.806002 0.352275 0.391690 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7759(2) 0.29070(7) 0.48579(19) 0.0238(4) Uani 1 1 d . . . . .
H30 H 0.844899 0.297888 0.567175 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7000(2) 0.24806(8) 0.4719(2) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.717899 0.225445 0.542777 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5976(2) 0.23836(8) 0.3539(2) 0.0293(5) Uani 1 1 d . . . . .
H32 H 0.544612 0.209109 0.343775 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5725(2) 0.27124(7) 0.25106(19) 0.0216(4) Uani 1 1 d . . . . .
H33 H 0.500957 0.264604 0.171011 0.026 Uiso 1 1 calc R U . . .
C34 C 0.42288(18) 0.40321(7) 0.23231(18) 0.0160(4) Uani 1 1 d . . . . .
C35 C 0.35244(18) 0.41855(7) 0.10279(18) 0.0191(4) Uani 1 1 d . . . . .
C36 C 0.22500(19) 0.40007(8) 0.0371(2) 0.0255(5) Uani 1 1 d . . . . .
H36 H 0.178331 0.408945 -0.051542 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1648(2) 0.36903(8) 0.0981(2) 0.0291(5) Uani 1 1 d . . . . .
H37 H 0.077796 0.356630 0.052232 0.035 Uiso 1 1 calc R U . . .
C38 C 0.23313(19) 0.35654(7) 0.2260(2) 0.0232(4) Uani 1 1 d . . . . .
H38 H 0.190749 0.336073 0.268568 0.028 Uiso 1 1 calc R U . . .
C39 C 0.36094(19) 0.37247(7) 0.29557(19) 0.0187(4) Uani 1 1 d . . . . .
C40 C 0.4323(2) 0.35854(8) 0.43642(19) 0.0246(5) Uani 1 1 d . . . . .
H40A H 0.374075 0.338005 0.465102 0.037 Uiso 1 1 calc R U . . .
H40B H 0.457121 0.389216 0.489196 0.037 Uiso 1 1 calc R U . . .
H40C H 0.512143 0.339310 0.446703 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4085(2) 0.45552(8) 0.03509(19) 0.0247(5) Uani 1 1 d . . . . .
H41A H 0.470889 0.438214 0.005311 0.037 Uiso 1 1 calc R U . . .
H41B H 0.454597 0.482451 0.095709 0.037 Uiso 1 1 calc R U . . .
H41C H 0.336465 0.469989 -0.039885 0.037 Uiso 1 1 calc R U . . .
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'
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
C1 N1 H1 115.8 . . ?
C34 N1 H1 115.8 . . ?
C34 N1 C1 128.40(14) . . ?
C2 C1 N1 118.30(15) . . ?
C2 C1 C6 119.85(15) . . ?
C6 C1 N1 121.76(15) . . ?
C1 C2 C8 118.75(14) . . ?
C3 C2 C1 119.54(15) . . ?
C3 C2 C8 121.68(15) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.52(16) . . ?
C4 C3 H3 119.2 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.63(15) . . ?
C6 C5 H5 118.7 . . ?
C3 C4 C7 121.46(16) . . ?
C5 C4 C3 118.04(15) . . ?
C5 C4 C7 120.50(15) . . ?
C1 C6 C21 120.71(14) . . ?
C5 C6 C1 117.96(16) . . ?
C5 C6 C21 121.25(15) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8 106.2 . . ?
C9 C8 C2 112.99(13) . . ?
C9 C8 H8 106.2 . . ?
C9 C8 C15 114.03(14) . . ?
C15 C8 C2 110.55(14) . . ?
C15 C8 H8 106.2 . . ?
C10 C9 C8 119.49(16) . . ?
C14 C9 C8 122.51(16) . . ?
C14 C9 C10 118.00(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.23(18) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.00(18) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.03(18) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.84(18) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.89(17) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 121.74(14) . . ?
C16 C15 C20 118.05(16) . . ?
C20 C15 C8 120.18(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.01(16) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.96(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.66(18) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.28(17) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.95(18) . . ?
C19 C20 H20 119.5 . . ?
C6 C21 H21 107.1 . . ?
C22 C21 C6 111.99(14) . . ?
C22 C21 H21 107.1 . . ?
C28 C21 C6 112.60(14) . . ?
C28 C21 H21 107.1 . . ?
C28 C21 C22 110.49(14) . . ?
C23 C22 C21 119.75(18) . . ?
C23 C22 C27 118.39(18) . . ?
C27 C22 C21 121.79(17) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C21 122.98(16) . . ?
C29 C28 C33 118.05(17) . . ?
C33 C28 C21 118.95(16) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.69(18) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.41(19) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.55(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.97(19) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.30(19) . . ?
C32 C33 H33 119.3 . . ?
N1 C34 C35 122.34(16) . . ?
N1 C34 C39 117.58(16) . . ?
C35 C34 C39 119.93(17) . . ?
C34 C35 C41 122.20(17) . . ?
C36 C35 C34 118.71(18) . . ?
C36 C35 C41 119.06(18) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.72(19) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.71(19) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C40 120.37(17) . . ?
C38 C39 C34 118.39(18) . . ?
C38 C39 C40 121.22(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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
N1 H1 0.8800 . ?
N1 C1 1.415(2) . ?
N1 C34 1.406(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.386(2) . ?
C2 C8 1.530(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(2) . ?
C5 C6 1.393(2) . ?
C4 C7 1.501(2) . ?
C6 C21 1.529(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.527(2) . ?
C8 C15 1.528(2) . ?
C9 C10 1.394(3) . ?
C9 C14 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C20 1.393(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.525(2) . ?
C21 C28 1.523(2) . ?
C22 C23 1.382(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(3) . ?
C34 C39 1.409(2) . ?
C35 C36 1.392(3) . ?
C35 C41 1.504(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 C40 1.505(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
N1 C1 C2 C3 -178.44(15) . . . . ?
N1 C1 C2 C8 3.7(2) . . . . ?
N1 C1 C6 C5 176.13(15) . . . . ?
N1 C1 C6 C21 -7.1(2) . . . . ?
N1 C34 C35 C36 -179.60(16) . . . . ?
N1 C34 C35 C41 -1.8(3) . . . . ?
N1 C34 C39 C38 178.12(16) . . . . ?
N1 C34 C39 C40 -0.6(2) . . . . ?
C1 N1 C34 C35 -34.3(3) . . . . ?
C1 N1 C34 C39 150.24(17) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C8 C9 -164.10(15) . . . . ?
C1 C2 C8 C15 66.7(2) . . . . ?
C1 C6 C21 C22 174.65(16) . . . . ?
C1 C6 C21 C28 -60.1(2) . . . . ?
C2 C1 C6 C5 -7.4(2) . . . . ?
C2 C1 C6 C21 169.43(16) . . . . ?
C2 C3 C4 C5 -5.0(3) . . . . ?
C2 C3 C4 C7 174.48(16) . . . . ?
C2 C8 C9 C10 66.0(2) . . . . ?
C2 C8 C9 C14 -113.60(18) . . . . ?
C2 C8 C15 C16 27.5(2) . . . . ?
C2 C8 C15 C20 -150.70(16) . . . . ?
C3 C2 C8 C9 18.1(2) . . . . ?
C3 C2 C8 C15 -111.10(18) . . . . ?
C5 C6 C21 C22 -8.6(2) . . . . ?
C5 C6 C21 C28 116.60(18) . . . . ?
C4 C5 C6 C1 3.7(3) . . . . ?
C4 C5 C6 C21 -173.04(16) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
C6 C1 C2 C8 -172.94(15) . . . . ?
C6 C5 C4 C3 2.4(3) . . . . ?
C6 C5 C4 C7 -177.12(16) . . . . ?
C6 C21 C22 C23 -94.3(2) . . . . ?
C6 C21 C22 C27 82.5(2) . . . . ?
C6 C21 C28 C29 -17.7(2) . . . . ?
C6 C21 C28 C33 164.03(16) . . . . ?
C8 C2 C3 C4 179.20(16) . . . . ?
C8 C9 C10 C11 -179.08(16) . . . . ?
C8 C9 C14 C13 179.45(15) . . . . ?
C8 C15 C16 C17 -175.76(17) . . . . ?
C8 C15 C20 C19 175.80(17) . . . . ?
C9 C8 C15 C16 -101.11(19) . . . . ?
C9 C8 C15 C20 80.7(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C15 C8 C9 C10 -166.65(15) . . . . ?
C15 C8 C9 C14 13.8(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C15 C20 C19 -2.5(3) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C20 C15 C16 C17 2.5(3) . . . . ?
C21 C22 C23 C24 175.96(19) . . . . ?
C21 C22 C27 C26 -175.31(18) . . . . ?
C21 C28 C29 C30 -178.00(17) . . . . ?
C21 C28 C33 C32 176.90(17) . . . . ?
C22 C21 C28 C29 108.37(19) . . . . ?
C22 C21 C28 C33 -69.9(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C28 C21 C22 C23 139.29(18) . . . . ?
C28 C21 C22 C27 -43.9(2) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C28 1.2(3) . . . . ?
C33 C28 C29 C30 0.3(3) . . . . ?
C34 N1 C1 C2 137.17(18) . . . . ?
C34 N1 C1 C6 -46.3(3) . . . . ?
C34 C35 C36 C37 2.9(3) . . . . ?
C35 C34 C39 C38 2.5(3) . . . . ?
C35 C34 C39 C40 -176.16(17) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -1.9(3) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C37 C38 C39 C40 179.23(18) . . . . ?
C39 C34 C35 C36 -4.2(3) . . . . ?
C39 C34 C35 C41 173.60(17) . . . . ?
C41 C35 C36 C37 -174.94(18) . . . . ?
