#------------------------------------------------------------------------------
#$Date: 2022-01-27 01:16:48 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566161.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_1566161
loop_
_publ_author_name
'Chen, Bin'
'Holstein, Julian J.'
'Platzek, André'
'Schneider, Laura'
'Wu, Kai'
'Clever, Guido H.'
_publ_section_title
;
 Cooperativity of steric bulk and H-bonding in coordination sphere
 engineering: heteroleptic PdII cages and bowls by design
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06931D
_journal_year                    2022
_chemical_formula_moiety         'C38 H24 N6 O4'
_chemical_formula_sum            'C38 H24 N6 O4'
_chemical_formula_weight         628.63
_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
_atom_sites_solution_primary     direct
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_audit_update_record
;
2020-04-16 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.069(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0425(5)
_cell_length_b                   11.2236(4)
_cell_length_c                   19.5237(7)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      2.72
_cell_volume                     2997.38(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PYMOL (Schrödinger, LLC 2019)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90407
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.380
_diffrn_reflns_theta_min         2.107
_diffrn_source_type              'INCOATEC microfocus sealed tube, Iys 3.0'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method
'Evaporation from of 1.00 mmol solution of compound in 1:1 mixture of CH3CN (200yl) and CH2Cl2 (200yl)'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         14541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0493
_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)+(0.0761P)²+0.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10433
_reflns_number_total             14541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06931d2.cif
_cod_data_source_block           bc18a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566161
_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.
;
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.998
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
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
C1 C 0.38635(7) 0.91079(8) 0.67343(5) 0.01305(15) Uani 1 1 d . . . . .
H1A H 0.4120 0.9586 0.6396 0.020 Uiso 1 1 calc R U . . .
H1AB H 0.3413 0.9593 0.6935 0.020 Uiso 1 1 calc R U . . .
H1AC H 0.3514 0.8415 0.6495 0.020 Uiso 1 1 calc R U . . .
C2 C 0.47048(6) 0.86897(8) 0.73194(5) 0.01037(14) Uani 1 1 d . . . . .
C3 C 0.52797(7) 0.97791(8) 0.77065(5) 0.01320(15) Uani 1 1 d . . . . .
H3A H 0.5539 1.0262 0.7365 0.016 Uiso 1 1 calc R U . . .
H3AB H 0.4829 1.0287 0.7902 0.016 Uiso 1 1 calc R U . . .
C4 C 0.61307(7) 0.93788(8) 0.83047(5) 0.01426(16) Uani 1 1 d . . . . .
H4A H 0.6038 0.9700 0.8757 0.017 Uiso 1 1 calc R U . . .
H4AB H 0.6753 0.9696 0.8223 0.017 Uiso 1 1 calc R U . . .
C5 C 0.61797(6) 0.79924(8) 0.83418(5) 0.01121(15) Uani 1 1 d . . . . .
C6 C 0.70199(7) 0.75616(9) 0.89239(5) 0.01394(16) Uani 1 1 d . . . . .
H6A H 0.7026 0.6689 0.8933 0.021 Uiso 1 1 calc R U . . .
H6AB H 0.6936 0.7865 0.9377 0.021 Uiso 1 1 calc R U . . .
H6AC H 0.7640 0.7854 0.8837 0.021 Uiso 1 1 calc R U . . .
C7 C 0.51795(6) 0.75779(8) 0.84296(5) 0.01056(14) Uani 1 1 d . . . . .
C8 C 0.50168(7) 0.68900(8) 0.89866(5) 0.01143(15) Uani 1 1 d . . . . .
H8 H 0.5538 0.6669 0.9367 0.014 Uiso 1 1 calc R U . . .
C9 C 0.40610(7) 0.65425(8) 0.89610(5) 0.01179(15) Uani 1 1 d . . . . .
O10A O 0.40530(5) 0.54595(7) 1.00462(4) 0.01792(14) Uani 1 1 d . . . . .
C10 C 0.36637(7) 0.58183(8) 0.94688(5) 0.01302(15) Uani 1 1 d . . . . .
N11 N 0.26695(6) 0.56277(8) 0.91414(5) 0.01512(15) Uani 1 1 d . . . . .
O12A O 0.15757(6) 0.62657(8) 0.81346(4) 0.02428(18) Uani 1 1 d . . . . .
C12 C 0.23908(7) 0.62509(9) 0.85036(5) 0.01551(17) Uani 1 1 d . . . . .
C13 C 0.32962(7) 0.68474(8) 0.84002(5) 0.01268(15) Uani 1 1 d . . . . .
C14 C 0.34384(6) 0.75656(8) 0.78537(5) 0.01253(15) Uani 1 1 d . . . . .
H14 H 0.2910 0.7794 0.7480 0.015 Uiso 1 1 calc R U . . .
C15 C 0.43954(6) 0.79372(8) 0.78791(5) 0.01045(14) Uani 1 1 d . . . . .
C16 C 0.54537(6) 0.79228(8) 0.70690(5) 0.01077(14) Uani 1 1 d . . . . .
C17 C 0.53699(7) 0.75375(8) 0.63786(5) 0.01196(15) Uani 1 1 d . . . . .
H17 H 0.4839 0.7775 0.6010 0.014 Uiso 1 1 calc R U . . .
C18 C 0.61019(7) 0.67880(8) 0.62574(5) 0.01230(15) Uani 1 1 d . . . . .
O19A O 0.56314(5) 0.61605(7) 0.50308(4) 0.01679(14) Uani 1 1 d . . . . .
C19 C 0.61803(7) 0.61588(8) 0.56021(5) 0.01301(15) Uani 1 1 d . . . . .
N20 N 0.70675(6) 0.55150(7) 0.57785(4) 0.01413(14) Uani 1 1 d . . . . .
O21A O 0.83087(5) 0.52052(8) 0.67721(4) 0.02075(16) Uani 1 1 d . . . . .
C21 C 0.75419(7) 0.56656(9) 0.64876(5) 0.01424(16) Uani 1 1 d . . . . .
C22 C 0.69028(7) 0.64757(8) 0.67858(5) 0.01255(15) Uani 1 1 d . . . . .
C23 C 0.69987(7) 0.68618(8) 0.74731(5) 0.01253(15) Uani 1 1 d . . . . .
H23 H 0.7551 0.6654 0.7833 0.015 Uiso 1 1 calc R U . . .
C24 C 0.62476(6) 0.75698(8) 0.76127(5) 0.01100(14) Uani 1 1 d . . . . .
C25 C 0.20295(7) 0.49508(9) 0.94604(5) 0.01434(16) Uani 1 1 d . . . . .
C26 C 0.16226(8) 0.38808(9) 0.91384(6) 0.01737(18) Uani 1 1 d . . . . .
H26 H 0.1773 0.3657 0.8705 0.021 Uiso 1 1 calc R U . . .
N27 N 0.10476(7) 0.31763(8) 0.94036(5) 0.01726(16) Uani 1 1 d . . . . .
C28 C 0.08345(7) 0.35091(8) 1.00236(5) 0.01412(16) Uani 1 1 d . . . . .
N29 N 0.02376(6) 0.27531(8) 1.02816(5) 0.01824(16) Uani 1 1 d . . . . .
C30 C 0.00322(8) 0.30387(10) 1.08866(6) 0.0203(2) Uani 1 1 d . . . . .
H30 H -0.0392 0.2523 1.1064 0.024 Uiso 1 1 calc R U . . .
C31 C 0.03929(8) 0.40529(10) 1.12930(6) 0.01920(19) Uani 1 1 d . . . . .
H31 H 0.0222 0.4201 1.1729 0.023 Uiso 1 1 calc R U . . .
C32 C 0.09961(7) 0.48174(9) 1.10423(6) 0.01644(17) Uani 1 1 d . . . . .
H32 H 0.1254 0.5507 1.1301 0.020 Uiso 1 1 calc R U . . .
C33 C 0.12267(7) 0.45574(8) 1.03894(5) 0.01300(15) Uani 1 1 d . . . . .
C34 C 0.18431(7) 0.52901(8) 1.00892(5) 0.01417(16) Uani 1 1 d . . . . .
H34 H 0.2120 0.5998 1.0318 0.017 Uiso 1 1 calc R U . . .
C35 C 0.74317(7) 0.48374(8) 0.52771(5) 0.01309(15) Uani 1 1 d . . . . .
C36 C 0.69480(7) 0.37751(9) 0.50094(6) 0.01537(17) Uani 1 1 d . . . . .
H36 H 0.6398 0.3533 0.5182 0.018 Uiso 1 1 calc R U . . .
N37 N 0.72167(6) 0.31018(7) 0.45343(5) 0.01552(15) Uani 1 1 d . . . . .
C38 C 0.79971(7) 0.34748(8) 0.42788(5) 0.01249(15) Uani 1 1 d . . . . .
N39 N 0.82409(6) 0.27566(8) 0.37801(5) 0.01586(15) Uani 1 1 d . . . . .
C40 C 0.89664(7) 0.31060(9) 0.35039(6) 0.01713(18) Uani 1 1 d . . . . .
H40 H 0.9140 0.2608 0.3158 0.021 Uiso 1 1 calc R U . . .
C41 C 0.95065(7) 0.41674(9) 0.36832(6) 0.01696(17) Uani 1 1 d . . . . .
H41 H 1.0012 0.4380 0.3455 0.020 Uiso 1 1 calc R U . . .
C42 C 0.92839(7) 0.48805(9) 0.41923(5) 0.01506(16) Uani 1 1 d . . . . .
H42 H 0.9639 0.5595 0.4330 0.018 Uiso 1 1 calc R U . . .
C43 C 0.85148(7) 0.45358(8) 0.45106(5) 0.01179(15) Uani 1 1 d . . . . .
C44 C 0.82218(7) 0.52204(8) 0.50344(5) 0.01300(15) Uani 1 1 d . . . . .
H44 H 0.8563 0.5926 0.5213 0.016 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'
O O 0.0106 0.0060 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
C2 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
C1 C2 C15 114.33(7) . . ?
C1 C2 C16 114.15(8) . . ?
C15 C2 C16 104.30(7) . . ?
C1 C2 C3 110.52(7) . . ?
C15 C2 C3 106.70(7) . . ?
C16 C2 C3 106.19(7) . . ?
C4 C3 C2 111.51(7) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3AB 109.3 . . ?
C2 C3 H3AB 109.3 . . ?
H3A C3 H3AB 108.0 . . ?
C3 C4 C5 110.23(7) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
C5 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.1 . . ?
C6 C5 C24 113.42(7) . . ?
C6 C5 C7 113.43(8) . . ?
C24 C5 C7 105.29(7) . . ?
C6 C5 C4 111.78(7) . . ?
C24 C5 C4 106.19(7) . . ?
C7 C5 C4 106.12(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C5 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C8 C7 C15 120.97(8) . . ?
C8 C7 C5 125.03(8) . . ?
C15 C7 C5 113.99(8) . . ?
C9 C8 C7 117.09(8) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C13 121.80(8) . . ?
C8 C9 C10 129.51(9) . . ?
C13 C9 C10 108.68(8) . . ?
O10A C10 N11 124.39(9) . . ?
O10A C10 C9 130.38(9) . . ?
N11 C10 C9 105.22(8) . . ?
C12 N11 C10 111.97(8) . . ?
C12 N11 C25 125.22(8) . . ?
C10 N11 C25 122.65(8) . . ?
O12A C12 N11 124.94(9) . . ?
O12A C12 C13 129.48(9) . . ?
N11 C12 C13 105.58(8) . . ?
C14 C13 C9 121.89(8) . . ?
C14 C13 C12 129.85(8) . . ?
C9 C13 C12 108.24(8) . . ?
C13 C14 C15 116.79(8) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
C14 C15 C7 121.32(8) . . ?
C14 C15 C2 124.70(8) . . ?
C7 C15 C2 113.91(8) . . ?
C17 C16 C24 121.29(8) . . ?
C17 C16 C2 124.89(8) . . ?
C24 C16 C2 113.76(8) . . ?
C18 C17 C16 116.63(8) . . ?
C18 C17 H17 121.7 . . ?
C16 C17 H17 121.7 . . ?
C22 C18 C17 122.18(8) . . ?
C22 C18 C19 108.32(8) . . ?
C17 C18 C19 129.46(8) . . ?
O19A C19 N20 124.81(9) . . ?
O19A C19 C18 129.78(9) . . ?
N20 C19 C18 105.41(8) . . ?
C21 N20 C19 111.97(8) . . ?
C21 N20 C35 125.34(8) . . ?
C19 N20 C35 122.66(8) . . ?
O21A C21 N20 125.14(9) . . ?
O21A C21 C22 129.43(9) . . ?
N20 C21 C22 105.43(8) . . ?
C23 C22 C18 121.67(8) . . ?
C23 C22 C21 129.42(9) . . ?
C18 C22 C21 108.85(8) . . ?
C22 C23 C24 117.02(8) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C23 C24 C16 121.09(8) . . ?
C23 C24 C5 124.70(8) . . ?
C16 C24 C5 114.18(8) . . ?
C34 C25 C26 119.73(9) . . ?
C34 C25 N11 120.84(9) . . ?
C26 C25 N11 119.35(9) . . ?
N27 C26 C25 123.83(10) . . ?
N27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C26 N27 C28 117.51(9) . . ?
N27 C28 N29 115.68(9) . . ?
N27 C28 C33 122.35(9) . . ?
N29 C28 C33 121.95(9) . . ?
C30 N29 C28 117.15(9) . . ?
N29 C30 C31 125.14(9) . . ?
N29 C30 H30 117.4 . . ?
C31 C30 H30 117.4 . . ?
C32 C31 C30 118.37(10) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 118.56(10) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 122.67(9) . . ?
C34 C33 C28 118.52(9) . . ?
C32 C33 C28 118.81(9) . . ?
C25 C34 C33 118.04(9) . . ?
C25 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C44 C35 C36 119.73(9) . . ?
C44 C35 N20 121.02(9) . . ?
C36 C35 N20 119.21(8) . . ?
N37 C36 C35 123.70(9) . . ?
N37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C36 N37 C38 117.53(8) . . ?
N39 C38 N37 115.45(8) . . ?
N39 C38 C43 122.08(8) . . ?
N37 C38 C43 122.46(8) . . ?
C40 N39 C38 117.28(9) . . ?
N39 C40 C41 124.87(9) . . ?
N39 C40 H40 117.6 . . ?
C41 C40 H40 117.6 . . ?
C42 C41 C40 118.41(9) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C43 118.81(9) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C38 118.47(8) . . ?
C44 C43 C42 123.01(8) . . ?
C38 C43 C42 118.49(8) . . ?
C35 C44 C43 118.08(8) . . ?
C35 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
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
C1 C2 1.5200(13) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C2 C15 1.5202(12) . ?
C2 C16 1.5226(12) . ?
C2 C3 1.5627(13) . ?
C3 C4 1.5371(14) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.5585(13) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.5203(13) . ?
C5 C24 1.5238(13) . ?
C5 C7 1.5255(12) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C7 C8 1.3940(13) . ?
C7 C15 1.4124(13) . ?
C8 C9 1.3878(13) . ?
C8 H8 0.9500 . ?
C9 C13 1.3920(13) . ?
C9 C10 1.4849(13) . ?
O10A C10 1.2053(12) . ?
C10 N11 1.4142(12) . ?
N11 C12 1.4045(13) . ?
N11 C25 1.4234(12) . ?
O12A C12 1.2068(12) . ?
C12 C13 1.4905(13) . ?
C13 C14 1.3872(13) . ?
C14 C15 1.3973(12) . ?
C14 H14 0.9500 . ?
C16 C17 1.3952(13) . ?
C16 C24 1.4111(13) . ?
C17 C18 1.3893(12) . ?
C17 H17 0.9500 . ?
C18 C22 1.3882(13) . ?
C18 C19 1.4870(13) . ?
O19A C19 1.2038(12) . ?
C19 N20 1.4138(12) . ?
N20 C21 1.4043(13) . ?
N20 C35 1.4228(12) . ?
O21A C21 1.2101(12) . ?
C21 C22 1.4856(13) . ?
C22 C23 1.3874(13) . ?
C23 C24 1.3958(12) . ?
C23 H23 0.9500 . ?
C25 C34 1.3661(14) . ?
C25 C26 1.4147(14) . ?
C26 N27 1.3170(13) . ?
C26 H26 0.9500 . ?
N27 C28 1.3631(14) . ?
C28 N29 1.3664(12) . ?
C28 C33 1.4211(14) . ?
N29 C30 1.3174(15) . ?
C30 C31 1.4142(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.3714(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.4148(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.4136(13) . ?
C34 H34 0.9500 . ?
C35 C44 1.3705(13) . ?
C35 C36 1.4127(14) . ?
C36 N37 1.3162(13) . ?
C36 H36 0.9500 . ?
N37 C38 1.3683(12) . ?
C38 N39 1.3660(12) . ?
C38 C43 1.4151(13) . ?
N39 C40 1.3156(13) . ?
C40 C41 1.4131(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.3663(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.4164(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.4127(13) . ?
C44 H44 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
C1 C2 C3 C4 179.59(8) . . . . ?
C15 C2 C3 C4 54.74(9) . . . . ?
C16 C2 C3 C4 -56.10(10) . . . . ?
C2 C3 C4 C5 0.87(11) . . . . ?
C3 C4 C5 C6 179.46(8) . . . . ?
C3 C4 C5 C24 55.30(9) . . . . ?
C3 C4 C5 C7 -56.40(10) . . . . ?
C6 C5 C7 C8 1.12(12) . . . . ?
C24 C5 C7 C8 125.70(9) . . . . ?
C4 C5 C7 C8 -121.98(9) . . . . ?
C6 C5 C7 C15 -177.89(8) . . . . ?
C24 C5 C7 C15 -53.31(10) . . . . ?
C4 C5 C7 C15 59.01(10) . . . . ?
C15 C7 C8 C9 2.26(13) . . . . ?
C5 C7 C8 C9 -176.68(8) . . . . ?
C7 C8 C9 C13 1.01(14) . . . . ?
C7 C8 C9 C10 -179.95(9) . . . . ?
C8 C9 C10 O10A 7.82(17) . . . . ?
C13 C9 C10 O10A -173.05(10) . . . . ?
C8 C9 C10 N11 -173.50(9) . . . . ?
C13 C9 C10 N11 5.64(10) . . . . ?
O10A C10 N11 C12 173.72(10) . . . . ?
C9 C10 N11 C12 -5.07(11) . . . . ?
O10A C10 N11 C25 -1.96(15) . . . . ?
C9 C10 N11 C25 179.25(9) . . . . ?
C10 N11 C12 O12A -177.63(11) . . . . ?
C25 N11 C12 O12A -2.08(17) . . . . ?
C10 N11 C12 C13 2.64(11) . . . . ?
C25 N11 C12 C13 178.18(9) . . . . ?
C8 C9 C13 C14 -3.35(15) . . . . ?
C10 C9 C13 C14 177.44(9) . . . . ?
C8 C9 C13 C12 175.05(9) . . . . ?
C10 C9 C13 C12 -4.16(11) . . . . ?
O12A C12 C13 C14 -0.41(19) . . . . ?
N11 C12 C13 C14 179.31(10) . . . . ?
O12A C12 C13 C9 -178.64(11) . . . . ?
N11 C12 C13 C9 1.08(11) . . . . ?
C9 C13 C14 C15 2.19(14) . . . . ?
C12 C13 C14 C15 -175.82(9) . . . . ?
C13 C14 C15 C7 1.10(13) . . . . ?
C13 C14 C15 C2 177.83(8) . . . . ?
C8 C7 C15 C14 -3.39(13) . . . . ?
C5 C7 C15 C14 175.66(8) . . . . ?
C8 C7 C15 C2 179.55(8) . . . . ?
C5 C7 C15 C2 -1.40(11) . . . . ?
C1 C2 C15 C14 4.56(12) . . . . ?
C16 C2 C15 C14 -120.80(9) . . . . ?
C3 C2 C15 C14 127.06(9) . . . . ?
C1 C2 C15 C7 -178.49(8) . . . . ?
C16 C2 C15 C7 56.15(9) . . . . ?
C3 C2 C15 C7 -55.99(9) . . . . ?
C1 C2 C16 C17 -4.78(12) . . . . ?
C15 C2 C16 C17 120.69(9) . . . . ?
C3 C2 C16 C17 -126.80(9) . . . . ?
C1 C2 C16 C24 178.12(8) . . . . ?
C15 C2 C16 C24 -56.41(9) . . . . ?
C3 C2 C16 C24 56.10(9) . . . . ?
C24 C16 C17 C18 0.35(13) . . . . ?
C2 C16 C17 C18 -176.55(8) . . . . ?
C16 C17 C18 C22 -2.85(14) . . . . ?
C16 C17 C18 C19 174.68(9) . . . . ?
C22 C18 C19 O19A 178.11(10) . . . . ?
C17 C18 C19 O19A 0.32(17) . . . . ?
C22 C18 C19 N20 -1.77(10) . . . . ?
C17 C18 C19 N20 -179.56(9) . . . . ?
O19A C19 N20 C21 -178.74(9) . . . . ?
C18 C19 N20 C21 1.15(10) . . . . ?
O19A C19 N20 C35 3.32(15) . . . . ?
C18 C19 N20 C35 -176.79(8) . . . . ?
C19 N20 C21 O21A 179.47(10) . . . . ?
C35 N20 C21 O21A -2.66(16) . . . . ?
C19 N20 C21 C22 -0.15(11) . . . . ?
C35 N20 C21 C22 177.73(9) . . . . ?
C17 C18 C22 C23 2.40(15) . . . . ?
C19 C18 C22 C23 -175.58(9) . . . . ?
C17 C18 C22 C21 179.71(8) . . . . ?
C19 C18 C22 C21 1.72(11) . . . . ?
O21A C21 C22 C23 -3.58(18) . . . . ?
N20 C21 C22 C23 176.02(10) . . . . ?
O21A C21 C22 C18 179.40(11) . . . . ?
N20 C21 C22 C18 -1.01(11) . . . . ?
C18 C22 C23 C24 0.67(14) . . . . ?
C21 C22 C23 C24 -176.03(9) . . . . ?
C22 C23 C24 C16 -3.13(13) . . . . ?
C22 C23 C24 C5 174.71(8) . . . . ?
C17 C16 C24 C23 2.68(13) . . . . ?
C2 C16 C24 C23 179.90(8) . . . . ?
C17 C16 C24 C5 -175.37(8) . . . . ?
C2 C16 C24 C5 1.85(11) . . . . ?
C6 C5 C24 C23 -0.31(12) . . . . ?
C7 C5 C24 C23 -124.90(9) . . . . ?
C4 C5 C24 C23 122.83(9) . . . . ?
C6 C5 C24 C16 177.66(8) . . . . ?
C7 C5 C24 C16 53.07(10) . . . . ?
C4 C5 C24 C16 -59.20(10) . . . . ?
C12 N11 C25 C34 -114.48(12) . . . . ?
C10 N11 C25 C34 60.61(13) . . . . ?
C12 N11 C25 C26 68.79(13) . . . . ?
C10 N11 C25 C26 -116.11(11) . . . . ?
C34 C25 C26 N27 1.13(16) . . . . ?
N11 C25 C26 N27 177.89(9) . . . . ?
C25 C26 N27 C28 0.24(15) . . . . ?
C26 N27 C28 N29 -179.87(9) . . . . ?
C26 N27 C28 C33 -1.47(15) . . . . ?
N27 C28 N29 C30 178.80(9) . . . . ?
C33 C28 N29 C30 0.39(14) . . . . ?
C28 N29 C30 C31 -1.05(16) . . . . ?
N29 C30 C31 C32 0.80(17) . . . . ?
C30 C31 C32 C33 0.15(15) . . . . ?
C31 C32 C33 C34 -179.86(9) . . . . ?
C31 C32 C33 C28 -0.73(14) . . . . ?
N27 C28 C33 C34 1.35(14) . . . . ?
N29 C28 C33 C34 179.65(9) . . . . ?
N27 C28 C33 C32 -177.82(9) . . . . ?
N29 C28 C33 C32 0.48(14) . . . . ?
C26 C25 C34 C33 -1.20(14) . . . . ?
N11 C25 C34 C33 -177.91(8) . . . . ?
C32 C33 C34 C25 179.17(9) . . . . ?
C28 C33 C34 C25 0.05(13) . . . . ?
C21 N20 C35 C44 -70.31(13) . . . . ?
C19 N20 C35 C44 107.35(11) . . . . ?
C21 N20 C35 C36 111.88(11) . . . . ?
C19 N20 C35 C36 -70.47(12) . . . . ?
C44 C35 C36 N37 0.70(16) . . . . ?
N20 C35 C36 N37 178.54(9) . . . . ?
C35 C36 N37 C38 -1.41(15) . . . . ?
C36 N37 C38 N39 -179.14(9) . . . . ?
C36 N37 C38 C43 0.46(14) . . . . ?
N37 C38 N39 C40 177.73(9) . . . . ?
C43 C38 N39 C40 -1.88(14) . . . . ?
C38 N39 C40 C41 -0.24(16) . . . . ?
N39 C40 C41 C42 1.65(16) . . . . ?
C40 C41 C42 C43 -0.89(15) . . . . ?
N39 C38 C43 C44 -179.28(9) . . . . ?
N37 C38 C43 C44 1.14(14) . . . . ?
N39 C38 C43 C42 2.55(14) . . . . ?
N37 C38 C43 C42 -177.03(9) . . . . ?
C41 C42 C43 C44 -179.14(9) . . . . ?
C41 C42 C43 C38 -1.06(14) . . . . ?
C36 C35 C44 C43 0.97(14) . . . . ?
N20 C35 C44 C43 -176.83(9) . . . . ?
C38 C43 C44 C35 -1.81(13) . . . . ?
C42 C43 C44 C35 176.28(9) . . . . ?
