#------------------------------------------------------------------------------
#$Date: 2023-09-01 01:02:41 +0300 (Fri, 01 Sep 2023) $
#$Revision: 285935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132085.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_7132085
loop_
_publ_author_name
'Soldner, Simon'
'Anhalt, Olga'
'Sárosi, Menyhárt B.'
'Stolte, Matthias'
'Wuerthner, Frank'
_publ_section_title
;
 Donor-acceptor complex formation by social self-sorting of polycyclic
 aromatic hydrocarbons and perylene bisimides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03704E
_journal_year                    2023
_chemical_formula_moiety         'C76 H66 N2 O4, 2(C20 H12), 2(C7 H8)'
_chemical_formula_sum            'C130 H106 N2 O4'
_chemical_formula_weight         1760.16
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1429(12)
_cell_length_b                   12.7014(8)
_cell_length_c                   19.3268(13)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      4.19
_cell_volume                     4597.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.270
_diffrn_reflns_theta_min         3.648
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     1487
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0363
_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)+(0.0531P)²+1.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8369
_reflns_number_total             9064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03704e2.cif
_cod_data_source_block           '[P-3a-P]'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132085
_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.
;
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 0.60631(4) 0.88383(6) 0.63182(4) 0.02029(17) Uani 1 1 d . . . . .
O1 O 0.57204(4) 0.96958(5) 0.52725(4) 0.02365(15) Uani 1 1 d . . . . .
O2 O 0.64694(4) 0.79776(5) 0.73569(4) 0.02970(17) Uani 1 1 d . . . . .
C1 C 0.57387(5) 0.88707(7) 0.55983(5) 0.02054(19) Uani 1 1 d . . . . .
C2 C 0.54372(5) 0.78743(7) 0.52742(5) 0.02071(19) Uani 1 1 d . . . . .
C3 C 0.50680(5) 0.78721(8) 0.45813(5) 0.0246(2) Uani 1 1 d . . . . .
H3 H 0.499458 0.851445 0.432470 0.030 Uiso 1 1 calc R U . . .
C4 C 0.48013(5) 0.69329(8) 0.42539(5) 0.0243(2) Uani 1 1 d . . . . .
H4 H 0.454438 0.694835 0.377763 0.029 Uiso 1 1 calc R U . . .
C5 C 0.49032(5) 0.59773(7) 0.46092(5) 0.02021(19) Uani 1 1 d . . . . .
C6 C 0.52574(5) 0.59682(7) 0.53371(5) 0.01940(19) Uani 1 1 d . . . . .
C7 C 0.53508(5) 0.50196(7) 0.57400(5) 0.02032(19) Uani 1 1 d . . . . .
C8 C 0.56669(6) 0.50714(8) 0.64554(5) 0.0254(2) Uani 1 1 d . . . . .
H8 H 0.571245 0.444547 0.673019 0.030 Uiso 1 1 calc R U . . .
C9 C 0.59184(6) 0.60177(8) 0.67797(5) 0.0260(2) Uani 1 1 d . . . . .
H9 H 0.613062 0.602829 0.726952 0.031 Uiso 1 1 calc R U . . .
C10 C 0.58609(5) 0.69397(7) 0.63930(5) 0.0217(2) Uani 1 1 d . . . . .
C11 C 0.61558(5) 0.79283(7) 0.67418(5) 0.0221(2) Uani 1 1 d . . . . .
C12 C 0.55202(5) 0.69301(7) 0.56709(5) 0.01966(19) Uani 1 1 d . . . . .
C13 C 0.63281(5) 0.98242(7) 0.66501(5) 0.02128(19) Uani 1 1 d . . . . .
C14 C 0.70214(5) 1.01486(7) 0.66302(5) 0.0228(2) Uani 1 1 d . . . . .
C15 C 0.72771(5) 1.10821(8) 0.69748(6) 0.0271(2) Uani 1 1 d . . . . .
H15 H 0.774754 1.131301 0.696735 0.032 Uiso 1 1 calc R U . . .
C16 C 0.68526(6) 1.16740(8) 0.73267(6) 0.0301(2) Uani 1 1 d . . . . .
H16 H 0.703088 1.230922 0.755669 0.036 Uiso 1 1 calc R U . . .
C17 C 0.61694(6) 1.13400(8) 0.73431(5) 0.0272(2) Uani 1 1 d . . . . .
H17 H 0.588271 1.174949 0.758773 0.033 Uiso 1 1 calc R U . . .
C18 C 0.58908(5) 1.04080(8) 0.70054(5) 0.0230(2) Uani 1 1 d . . . . .
C19 C 0.75079(5) 0.95484(7) 0.62620(5) 0.0235(2) Uani 1 1 d . . . . .
C20 C 0.73711(6) 0.94320(8) 0.55289(6) 0.0284(2) Uani 1 1 d . . . . .
H20 H 0.693765 0.969346 0.525156 0.034 Uiso 1 1 calc R U . . .
C21 C 0.78621(6) 0.89379(9) 0.52004(6) 0.0321(2) Uani 1 1 d . . . . .
H21 H 0.775641 0.887065 0.470004 0.039 Uiso 1 1 calc R U . . .
C22 C 0.85063(6) 0.85368(9) 0.55821(6) 0.0316(2) Uani 1 1 d D . . . .
C23 C 0.86435(6) 0.86722(8) 0.63154(6) 0.0295(2) Uani 1 1 d . . . . .
H23 H 0.908065 0.842164 0.659198 0.035 Uiso 1 1 calc R U . . .
C24 C 0.81554(5) 0.91648(8) 0.66493(6) 0.0260(2) Uani 1 1 d . . . . .
H24 H 0.826368 0.924193 0.714901 0.031 Uiso 1 1 calc R U . . .
C25 C 0.90523(17) 0.7989(3) 0.52253(17) 0.0368(7) Uani 0.805(3) 1 d D . P A 1
C26 C 0.96275(10) 0.88039(16) 0.51723(12) 0.0567(6) Uani 0.805(3) 1 d D . P A 1
H26A H 0.985355 0.904511 0.564754 0.085 Uiso 0.805(3) 1 calc R U P A 1
H26B H 0.940884 0.940452 0.489013 0.085 Uiso 0.805(3) 1 calc R U P A 1
H26C H 0.998863 0.848407 0.494541 0.085 Uiso 0.805(3) 1 calc R U P A 1
C27 C 0.93997(9) 0.70424(14) 0.56550(10) 0.0484(5) Uani 0.805(3) 1 d D . P A 1
H27A H 0.973931 0.670762 0.540769 0.073 Uiso 0.805(3) 1 calc R U P A 1
H27B H 0.902997 0.653376 0.570979 0.073 Uiso 0.805(3) 1 calc R U P A 1
H27C H 0.965192 0.728067 0.612236 0.073 Uiso 0.805(3) 1 calc R U P A 1
C28 C 0.87179(16) 0.7588(2) 0.44802(12) 0.0523(6) Uani 0.805(3) 1 d D . P A 1
H28A H 0.853939 0.818633 0.417459 0.079 Uiso 0.805(3) 1 calc R U P A 1
H28B H 0.832160 0.711096 0.450637 0.079 Uiso 0.805(3) 1 calc R U P A 1
H28C H 0.907936 0.720987 0.428441 0.079 Uiso 0.805(3) 1 calc R U P A 1
C25B C 0.9079(8) 0.8184(11) 0.5146(8) 0.045(3) Uani 0.195(3) 1 d D . P A 2
C26B C 0.9214(4) 0.9020(8) 0.4619(5) 0.065(3) Uani 0.195(3) 1 d D . P A 2
H26D H 0.930744 0.969944 0.486149 0.097 Uiso 0.195(3) 1 calc R U P A 2
H26E H 0.879221 0.908113 0.423529 0.097 Uiso 0.195(3) 1 calc R U P A 2
H26F H 0.962743 0.881682 0.442394 0.097 Uiso 0.195(3) 1 calc R U P A 2
C27B C 0.9776(4) 0.7927(7) 0.5650(4) 0.054(2) Uani 0.195(3) 1 d D . P A 2
H27D H 1.011429 0.763264 0.538409 0.082 Uiso 0.195(3) 1 calc R U P A 2
H27E H 0.968840 0.741276 0.600009 0.082 Uiso 0.195(3) 1 calc R U P A 2
H27F H 0.997674 0.857125 0.589202 0.082 Uiso 0.195(3) 1 calc R U P A 2
C28B C 0.8747(7) 0.7197(12) 0.4770(9) 0.096(5) Uani 0.195(3) 1 d D . P A 2
H28D H 0.830098 0.738156 0.444254 0.144 Uiso 0.195(3) 1 calc R U P A 2
H28E H 0.864571 0.669126 0.511989 0.144 Uiso 0.195(3) 1 calc R U P A 2
H28F H 0.907872 0.688077 0.450561 0.144 Uiso 0.195(3) 1 calc R U P A 2
C29 C 0.51524(5) 1.00955(7) 0.70535(5) 0.0234(2) Uani 1 1 d . . . . .
C30 C 0.49606(6) 1.01078(9) 0.77128(6) 0.0292(2) Uani 1 1 d . . . . .
H30 H 0.531337 1.025344 0.812495 0.035 Uiso 1 1 calc R U . . .
C31 C 0.42644(6) 0.99111(9) 0.77755(6) 0.0321(2) Uani 1 1 d . . . . .
H31 H 0.415253 0.991451 0.823203 0.039 Uiso 1 1 calc R U . . .
C32 C 0.37220(6) 0.97079(8) 0.71861(6) 0.0290(2) Uani 1 1 d . . . . .
C33 C 0.39177(6) 0.96955(8) 0.65299(6) 0.0267(2) Uani 1 1 d . . . . .
H33 H 0.356284 0.956174 0.611723 0.032 Uiso 1 1 calc R U . . .
C34 C 0.46172(5) 0.98733(7) 0.64623(5) 0.0238(2) Uani 1 1 d . . . . .
H34 H 0.473277 0.984326 0.600773 0.029 Uiso 1 1 calc R U . . .
C35 C 0.29464(6) 0.95607(10) 0.72640(6) 0.0359(3) Uani 1 1 d . . . . .
C36 C 0.29116(7) 0.88461(12) 0.78911(7) 0.0470(3) Uani 1 1 d . . . . .
H36A H 0.313084 0.816561 0.782661 0.071 Uiso 1 1 calc R U . . .
H36B H 0.241182 0.873836 0.792119 0.071 Uiso 1 1 calc R U . . .
H36C H 0.316982 0.917569 0.832811 0.071 Uiso 1 1 calc R U . . .
C37 C 0.26389(8) 1.06457(13) 0.73769(10) 0.0581(4) Uani 1 1 d . . . . .
H37A H 0.292541 1.097060 0.780215 0.087 Uiso 1 1 calc R U . . .
H37B H 0.214481 1.056751 0.743463 0.087 Uiso 1 1 calc R U . . .
H37C H 0.264965 1.109320 0.696615 0.087 Uiso 1 1 calc R U . . .
C38 C 0.24841(7) 0.90547(15) 0.66037(8) 0.0572(4) Uani 1 1 d . . . . .
H38A H 0.246020 0.952563 0.619779 0.086 Uiso 1 1 calc R U . . .
H38B H 0.200167 0.893392 0.668446 0.086 Uiso 1 1 calc R U . . .
H38C H 0.269548 0.838157 0.650739 0.086 Uiso 1 1 calc R U . . .
C39 C 0.6356(7) 0.5922(7) 0.3785(5) 0.0336(15) Uani 0.471(15) 1 d D U P B 1
C40 C 0.6258(5) 0.6952(6) 0.3517(5) 0.0447(16) Uani 0.471(15) 1 d D U P B 1
H40 H 0.641641 0.752627 0.382428 0.054 Uiso 0.471(15) 1 calc R U P B 1
C41 C 0.5936(5) 0.7158(8) 0.2817(6) 0.0488(18) Uani 0.471(15) 1 d D U P B 1
H41 H 0.587996 0.786643 0.265728 0.059 Uiso 0.471(15) 1 calc R U P B 1
C42 C 0.5704(5) 0.6370(8) 0.2365(5) 0.0472(16) Uani 0.471(15) 1 d D U P B 1
H42 H 0.550583 0.652121 0.188277 0.057 Uiso 0.471(15) 1 calc R U P B 1
C43 C 0.5755(8) 0.5309(8) 0.2605(6) 0.0395(17) Uani 0.471(15) 1 d D U P B 1
C44 C 0.5538(8) 0.4482(8) 0.2128(6) 0.0467(19) Uani 0.471(15) 1 d D U P B 1
H44 H 0.534685 0.463080 0.164400 0.056 Uiso 0.471(15) 1 calc R U P B 1
C45 C 0.5602(11) 0.3465(9) 0.2358(6) 0.0436(18) Uani 0.471(15) 1 d D U P B 1
H45 H 0.546641 0.289932 0.203725 0.052 Uiso 0.471(15) 1 calc R U P B 1
C46 C 0.5868(8) 0.3273(9) 0.3068(6) 0.049(2) Uani 0.471(15) 1 d D U P B 1
H46 H 0.586759 0.256420 0.322413 0.058 Uiso 0.471(15) 1 calc R U P B 1
C47 C 0.6132(15) 0.4016(9) 0.3562(7) 0.036(2) Uani 0.471(15) 1 d D U P B 1
C48 C 0.6082(8) 0.5085(7) 0.3316(6) 0.0368(17) Uani 0.471(15) 1 d D U P B 1
C49 C 0.6451(10) 0.3789(8) 0.4308(6) 0.0283(17) Uani 0.471(15) 1 d D U P B 1
C50 C 0.6442(12) 0.2792(9) 0.4599(7) 0.036(2) Uani 0.471(15) 1 d D U P B 1
H50 H 0.619433 0.224087 0.431850 0.044 Uiso 0.471(15) 1 calc R U P B 1
C51 C 0.6784(10) 0.2580(12) 0.5289(8) 0.047(3) Uani 0.471(15) 1 d D U P B 1
H51 H 0.679327 0.187829 0.546017 0.056 Uiso 0.471(15) 1 calc R U P B 1
C52 C 0.7111(13) 0.3363(10) 0.5732(8) 0.044(2) Uani 0.471(15) 1 d D U P B 1
H52 H 0.735294 0.320106 0.619982 0.053 Uiso 0.471(15) 1 calc R U P B 1
C53 C 0.7082(12) 0.4402(9) 0.5484(7) 0.0367(19) Uani 0.471(15) 1 d D U P B 1
C54 C 0.7365(5) 0.5243(7) 0.5951(5) 0.0397(14) Uani 0.471(15) 1 d D U P B 1
H54 H 0.756716 0.510142 0.643334 0.048 Uiso 0.471(15) 1 calc R U P B 1
C55 C 0.7344(5) 0.6247(6) 0.5700(5) 0.0397(16) Uani 0.471(15) 1 d D U P B 1
H55 H 0.755923 0.680081 0.600090 0.048 Uiso 0.471(15) 1 calc R U P B 1
C56 C 0.7004(4) 0.6467(6) 0.4998(5) 0.0367(14) Uani 0.471(15) 1 d D U P B 1
H56 H 0.697393 0.717831 0.484161 0.044 Uiso 0.471(15) 1 calc R U P B 1
C57 C 0.6714(7) 0.5693(7) 0.4528(5) 0.0298(14) Uani 0.471(15) 1 d D U P B 1
C58 C 0.6745(11) 0.4629(8) 0.4772(7) 0.0312(18) Uani 0.471(15) 1 d D U P B 1
C39B C 0.6466(6) 0.5969(6) 0.3989(5) 0.0319(13) Uani 0.529(15) 1 d D U P B 2
C40B C 0.6393(4) 0.7023(5) 0.3767(5) 0.0375(12) Uani 0.529(15) 1 d D U P B 2
H40B H 0.658775 0.755968 0.409274 0.045 Uiso 0.529(15) 1 calc R U P B 2
C41B C 0.6044(4) 0.7310(6) 0.3084(5) 0.0432(14) Uani 0.529(15) 1 d D U P B 2
H41B H 0.599960 0.803307 0.295644 0.052 Uiso 0.529(15) 1 calc R U P B 2
C42B C 0.5771(4) 0.6563(6) 0.2605(5) 0.0451(16) Uani 0.529(15) 1 d D U P B 2
H42B H 0.553106 0.676811 0.214408 0.054 Uiso 0.529(15) 1 calc R U P B 2
C43B C 0.5837(7) 0.5472(6) 0.2783(5) 0.0387(15) Uani 0.529(15) 1 d D U P B 2
C44B C 0.5539(7) 0.4688(7) 0.2294(5) 0.0439(16) Uani 0.529(15) 1 d D U P B 2
H44B H 0.529800 0.488593 0.183253 0.053 Uiso 0.529(15) 1 calc R U P B 2
C45B C 0.5593(10) 0.3637(8) 0.2478(5) 0.0445(19) Uani 0.529(15) 1 d D U P B 2
H45B H 0.539744 0.312259 0.213620 0.053 Uiso 0.529(15) 1 calc R U P B 2
C46B C 0.5930(6) 0.3313(5) 0.3159(5) 0.0307(14) Uani 0.529(15) 1 d D U P B 2
H46B H 0.597982 0.258498 0.327196 0.037 Uiso 0.529(15) 1 calc R U P B 2
C47B C 0.6191(13) 0.4075(7) 0.3670(6) 0.0297(15) Uani 0.529(15) 1 d D U P B 2
C48B C 0.6164(6) 0.5181(5) 0.3482(5) 0.0293(13) Uani 0.529(15) 1 d D U P B 2
C49B C 0.6494(10) 0.3783(8) 0.4413(5) 0.0326(18) Uani 0.529(15) 1 d D U P B 2
C50B C 0.6487(10) 0.2746(7) 0.4649(6) 0.034(2) Uani 0.529(15) 1 d D U P B 2
H50B H 0.628132 0.221409 0.432507 0.041 Uiso 0.529(15) 1 calc R U P B 2
C51B C 0.6772(7) 0.2470(9) 0.5348(6) 0.0314(14) Uani 0.529(15) 1 d D U P B 2
H51B H 0.672968 0.176817 0.550358 0.038 Uiso 0.529(15) 1 calc R U P B 2
C52B C 0.7115(11) 0.3214(8) 0.5810(7) 0.0348(14) Uani 0.529(15) 1 d D U P B 2
H52B H 0.732614 0.301655 0.628103 0.042 Uiso 0.529(15) 1 calc R U P B 2
C53B C 0.7159(10) 0.4261(8) 0.5597(6) 0.0363(16) Uani 0.529(15) 1 d D U P B 2
C54B C 0.7536(5) 0.5027(7) 0.6076(4) 0.0424(13) Uani 0.529(15) 1 d D U P B 2
H54B H 0.778960 0.481998 0.653103 0.051 Uiso 0.529(15) 1 calc R U P B 2
C55B C 0.7530(5) 0.6043(7) 0.5877(5) 0.0485(15) Uani 0.529(15) 1 d D U P B 2
H55B H 0.776148 0.655230 0.620554 0.058 Uiso 0.529(15) 1 calc R U P B 2
C56B C 0.7188(5) 0.6369(6) 0.5196(5) 0.0411(15) Uani 0.529(15) 1 d D U P B 2
H56B H 0.719604 0.709196 0.507194 0.049 Uiso 0.529(15) 1 calc R U P B 2
C57B C 0.6840(7) 0.5652(7) 0.4703(5) 0.0369(15) Uani 0.529(15) 1 d D U P B 2
C58B C 0.6838(10) 0.4562(6) 0.4899(6) 0.0289(14) Uani 0.529(15) 1 d D U P B 2
C59 C 0.88710(11) 0.25660(19) 0.55643(12) 0.0316(6) Uani 0.517(2) 1 d D U P C 1
C60 C 0.9311(2) 0.3409(4) 0.5826(2) 0.0362(8) Uani 0.517(2) 1 d D U P C 1
H60 H 0.960243 0.337027 0.628694 0.043 Uiso 0.517(2) 1 calc R U P C 1
C61 C 0.93287(18) 0.4305(2) 0.54205(14) 0.0497(7) Uani 0.517(2) 1 d D U P C 1
H61 H 0.963577 0.486962 0.560650 0.060 Uiso 0.517(2) 1 calc R U P C 1
C62 C 0.8908(3) 0.4389(6) 0.4752(4) 0.0520(17) Uani 0.517(2) 1 d D U P C 1
H62 H 0.891792 0.500942 0.447953 0.062 Uiso 0.517(2) 1 calc R U P C 1
C63 C 0.8468(2) 0.3546(4) 0.4483(2) 0.0547(10) Uani 0.517(2) 1 d D U P C 1
H63 H 0.818048 0.358159 0.402042 0.066 Uiso 0.517(2) 1 calc R U P C 1
C64 C 0.8453(4) 0.2655(6) 0.4895(3) 0.0452(13) Uani 0.517(2) 1 d D U P C 1
H64 H 0.814532 0.208975 0.470980 0.054 Uiso 0.517(2) 1 calc R U P C 1
C65 C 0.8849(4) 0.1605(5) 0.6007(3) 0.0375(13) Uani 0.517(2) 1 d D U P C 1
H65A H 0.924979 0.114268 0.597191 0.056 Uiso 0.517(2) 1 calc R U P C 1
H65B H 0.839848 0.122983 0.583894 0.056 Uiso 0.517(2) 1 calc R U P C 1
H65C H 0.888377 0.181319 0.650170 0.056 Uiso 0.517(2) 1 calc R U P C 1
C59A C 0.8737(13) 0.3447(8) 0.5047(6) 0.045(3) Uani 0.287(3) 1 d D U P D 2
C60A C 0.8532(6) 0.2523(8) 0.4672(4) 0.0362(18) Uani 0.287(3) 1 d D U P D 2
H60A H 0.836410 0.256339 0.417499 0.043 Uiso 0.287(3) 1 calc R U P D 2
C61A C 0.8563(3) 0.1561(5) 0.4994(4) 0.0460(14) Uani 0.287(3) 1 d D U P D 2
H61A H 0.844459 0.094050 0.472048 0.055 Uiso 0.287(3) 1 calc R U P D 2
C62A C 0.8771(8) 0.1499(11) 0.5727(6) 0.044(3) Uani 0.287(3) 1 d D U P D 2
H62A H 0.878634 0.083430 0.595519 0.052 Uiso 0.287(3) 1 calc R U P D 2
C63A C 0.8952(5) 0.2392(9) 0.6122(4) 0.054(3) Uani 0.287(3) 1 d D U P D 2
H63A H 0.909783 0.235356 0.662190 0.065 Uiso 0.287(3) 1 calc R U P D 2
C64A C 0.8918(7) 0.3354(9) 0.5774(5) 0.049(2) Uani 0.287(3) 1 d D U P D 2
H64A H 0.902402 0.397573 0.604897 0.059 Uiso 0.287(3) 1 calc R U P D 2
C65A C 0.8643(10) 0.4460(11) 0.4659(9) 0.060(3) Uani 0.287(3) 1 d D U P D 2
H65D H 0.910895 0.471731 0.459695 0.090 Uiso 0.287(3) 1 calc R U P D 2
H65E H 0.842844 0.497724 0.492837 0.090 Uiso 0.287(3) 1 calc R U P D 2
H65F H 0.832994 0.435537 0.419442 0.090 Uiso 0.287(3) 1 calc R U P D 2
C59B C 0.8720(17) 0.3320(12) 0.5021(8) 0.043(5) Uani 0.196(3) 1 d D U P E 3
C60B C 0.8575(11) 0.2258(12) 0.4917(10) 0.054(4) Uani 0.196(3) 1 d D U P E 3
H60B H 0.841309 0.200629 0.444819 0.064 Uiso 0.196(3) 1 calc R U P E 3
C61B C 0.8658(10) 0.1559(11) 0.5466(9) 0.048(4) Uani 0.196(3) 1 d D U P E 3
H61B H 0.849535 0.085363 0.539271 0.058 Uiso 0.196(3) 1 calc R U P E 3
C62B C 0.8987(10) 0.1912(11) 0.6135(9) 0.047(4) Uani 0.196(3) 1 d D U P E 3
H62B H 0.908256 0.142814 0.651787 0.057 Uiso 0.196(3) 1 calc R U P E 3
C63B C 0.9176(6) 0.2949(8) 0.6251(5) 0.052(2) Uani 0.196(3) 1 d D U P E 3
H63B H 0.938549 0.318480 0.671367 0.063 Uiso 0.196(3) 1 calc R U P E 3
C64B C 0.9059(13) 0.3650(11) 0.5689(8) 0.048(4) Uani 0.196(3) 1 d D U P E 3
H64B H 0.921227 0.436056 0.576280 0.058 Uiso 0.196(3) 1 calc R U P E 3
C65B C 0.8633(13) 0.4098(16) 0.4442(10) 0.099(7) Uani 0.196(3) 1 d D U P E 3
H65G H 0.891951 0.388372 0.410050 0.148 Uiso 0.196(3) 1 calc R U P E 3
H65H H 0.879195 0.479074 0.463570 0.148 Uiso 0.196(3) 1 calc R U P E 3
H65I H 0.812869 0.413543 0.420499 0.148 Uiso 0.196(3) 1 calc R U P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 C11 125.35(8) . . ?
C1 N1 C13 117.15(8) . . ?
C11 N1 C13 117.50(8) . . ?
O1 C1 N1 119.82(8) . . ?
O1 C1 C2 123.42(9) . . ?
N1 C1 C2 116.76(8) . . ?
C3 C2 C12 120.15(9) . . ?
C3 C2 C1 119.40(8) . . ?
C12 C2 C1 120.44(9) . . ?
C2 C3 C4 120.51(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.45(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.90(9) . . ?
C4 C5 C7 121.79(9) . 3_666 ?
C6 C5 C7 119.31(8) . 3_666 ?
C12 C6 C7 119.01(9) . . ?
C12 C6 C5 119.34(8) . . ?
C7 C6 C5 121.65(9) . . ?
C8 C7 C6 118.85(9) . . ?
C8 C7 C5 122.12(9) . 3_666 ?
C6 C7 C5 119.01(9) . 3_666 ?
C7 C8 C9 121.75(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.40(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C12 119.73(9) . . ?
C9 C10 C11 119.50(9) . . ?
C12 C10 C11 120.77(8) . . ?
O2 C11 N1 120.24(9) . . ?
O2 C11 C10 123.55(9) . . ?
N1 C11 C10 116.21(8) . . ?
C10 C12 C2 120.35(8) . . ?
C10 C12 C6 120.16(8) . . ?
C2 C12 C6 119.49(9) . . ?
C14 C13 C18 121.66(9) . . ?
C14 C13 N1 119.33(8) . . ?
C18 C13 N1 118.97(8) . . ?
C13 C14 C15 118.55(9) . . ?
C13 C14 C19 123.50(9) . . ?
C15 C14 C19 117.95(9) . . ?
C16 C15 C14 120.75(10) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.95(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.28(10) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 117.82(9) . . ?
C13 C18 C29 124.12(9) . . ?
C17 C18 C29 118.06(9) . . ?
C20 C19 C24 117.85(10) . . ?
C20 C19 C14 122.27(9) . . ?
C24 C19 C14 119.63(9) . . ?
C21 C20 C19 120.66(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 122.07(10) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 116.84(10) . . ?
C21 C22 C25 122.54(15) . . ?
C23 C22 C25 120.61(15) . . ?
C21 C22 C25B 117.1(5) . . ?
C23 C22 C25B 124.8(6) . . ?
C24 C23 C22 121.52(10) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 121.04(10) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C26 C25 C27 109.2(2) . . ?
C26 C25 C22 106.8(2) . . ?
C27 C25 C22 111.9(2) . . ?
C26 C25 C28 109.1(2) . . ?
C27 C25 C28 107.3(2) . . ?
C22 C25 C28 112.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27B C25B C28B 110.8(12) . . ?
C27B C25B C26B 109.3(10) . . ?
C28B C25B C26B 111.5(13) . . ?
C27B C25B C22 109.5(9) . . ?
C28B C25B C22 102.7(9) . . ?
C26B C25B C22 112.9(9) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C34 C29 C30 117.50(9) . . ?
C34 C29 C18 123.22(9) . . ?
C30 C29 C18 119.05(9) . . ?
C31 C30 C29 121.09(10) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.87(10) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 116.70(10) . . ?
C33 C32 C35 122.34(10) . . ?
C31 C32 C35 120.90(10) . . ?
C34 C33 C32 121.89(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 120.91(9) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C36 C35 C37 109.92(11) . . ?
C36 C35 C32 110.61(10) . . ?
C37 C35 C32 108.21(10) . . ?
C36 C35 C38 107.38(12) . . ?
C37 C35 C38 108.82(12) . . ?
C32 C35 C38 111.88(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C48 117.2(6) . . ?
C40 C39 C57 122.5(6) . . ?
C48 C39 C57 120.3(7) . . ?
C41 C40 C39 122.2(6) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C40 120.9(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.2(7) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C48 119.9(7) . . ?
C44 C43 C42 120.2(7) . . ?
C48 C43 C42 119.6(7) . . ?
C45 C44 C43 120.0(8) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 118.7(9) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 125.5(10) . . ?
C47 C46 H46 117.3 . . ?
C45 C46 H46 117.3 . . ?
C46 C47 C48 115.6(8) . . ?
C46 C47 C49 124.7(8) . . ?
C48 C47 C49 119.7(8) . . ?
C43 C48 C39 119.9(7) . . ?
C43 C48 C47 119.9(7) . . ?
C39 C48 C47 120.3(7) . . ?
C50 C49 C58 117.6(9) . . ?
C50 C49 C47 122.5(8) . . ?
C58 C49 C47 119.8(7) . . ?
C51 C50 C49 121.6(11) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C50 121.5(12) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 119.2(11) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C58 119.9(8) . . ?
C52 C53 C54 120.3(9) . . ?
C58 C53 C54 119.7(8) . . ?
C55 C54 C53 119.7(7) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.2(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 122.6(7) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 118.3(7) . . ?
C56 C57 C39 122.8(6) . . ?
C58 C57 C39 118.9(7) . . ?
C53 C58 C57 119.3(7) . . ?
C53 C58 C49 119.7(8) . . ?
C57 C58 C49 120.9(7) . . ?
C40B C39B C48B 117.1(5) . . ?
C40B C39B C57B 123.1(5) . . ?
C48B C39B C57B 119.8(6) . . ?
C41B C40B C39B 122.3(5) . . ?
C41B C40B H40B 118.8 . . ?
C39B C40B H40B 118.8 . . ?
C42B C41B C40B 120.3(5) . . ?
C42B C41B H41B 119.9 . . ?
C40B C41B H41B 119.9 . . ?
C41B C42B C43B 120.9(5) . . ?
C41B C42B H42B 119.6 . . ?
C43B C42B H42B 119.6 . . ?
C44B C43B C48B 119.5(6) . . ?
C44B C43B C42B 121.4(6) . . ?
C48B C43B C42B 118.9(6) . . ?
C45B C44B C43B 120.8(7) . . ?
C45B C44B H44B 119.6 . . ?
C43B C44B H44B 119.6 . . ?
C44B C45B C46B 121.4(7) . . ?
C44B C45B H45B 119.3 . . ?
C46B C45B H45B 119.3 . . ?
C47B C46B C45B 119.1(6) . . ?
C47B C46B H46B 120.5 . . ?
C45B C46B H46B 120.5 . . ?
C46B C47B C48B 120.3(6) . . ?
C46B C47B C49B 121.5(7) . . ?
C48B C47B C49B 118.2(7) . . ?
C43B C48B C39B 120.3(5) . . ?
C43B C48B C47B 118.6(6) . . ?
C39B C48B C47B 121.1(6) . . ?
C50B C49B C58B 118.2(7) . . ?
C50B C49B C47B 121.7(8) . . ?
C58B C49B C47B 120.0(7) . . ?
C51B C50B C49B 121.8(8) . . ?
C51B C50B H50B 119.1 . . ?
C49B C50B H50B 119.1 . . ?
C52B C51B C50B 119.8(9) . . ?
C52B C51B H51B 120.1 . . ?
C50B C51B H51B 120.1 . . ?
C51B C52B C53B 120.9(9) . . ?
C51B C52B H52B 119.6 . . ?
C53B C52B H52B 119.6 . . ?
C52B C53B C58B 119.8(7) . . ?
C52B C53B C54B 120.6(7) . . ?
C58B C53B C54B 119.6(7) . . ?
C55B C54B C53B 119.6(6) . . ?
C55B C54B H54B 120.2 . . ?
C53B C54B H54B 120.2 . . ?
C54B C55B C56B 121.7(7) . . ?
C54B C55B H55B 119.2 . . ?
C56B C55B H55B 119.2 . . ?
C57B C56B C55B 121.0(6) . . ?
C57B C56B H56B 119.5 . . ?
C55B C56B H56B 119.5 . . ?
C56B C57B C58B 118.6(6) . . ?
C56B C57B C39B 122.4(6) . . ?
C58B C57B C39B 119.0(6) . . ?
C53B C58B C49B 119.3(7) . . ?
C53B C58B C57B 119.3(6) . . ?
C49B C58B C57B 121.3(7) . . ?
C64 C59 C60 117.9(4) . . ?
C64 C59 C65 121.6(4) . . ?
C60 C59 C65 120.4(3) . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 118.7(5) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C59 C64 C63 121.9(5) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64A C59A C60A 116.2(9) . . ?
C64A C59A C65A 124.6(11) . . ?
C60A C59A C65A 118.5(10) . . ?
C61A C60A C59A 122.4(8) . . ?
C61A C60A H60A 118.8 . . ?
C59A C60A H60A 118.8 . . ?
C60A C61A C62A 119.3(8) . . ?
C60A C61A H61A 120.3 . . ?
C62A C61A H61A 120.3 . . ?
C63A C62A C61A 120.4(11) . . ?
C63A C62A H62A 119.8 . . ?
C61A C62A H62A 119.8 . . ?
C62A C63A C64A 118.5(9) . . ?
C62A C63A H63A 120.8 . . ?
C64A C63A H63A 120.8 . . ?
C59A C64A C63A 123.0(9) . . ?
C59A C64A H64A 118.5 . . ?
C63A C64A H64A 118.5 . . ?
C59A C65A H65D 109.5 . . ?
C59A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C59A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C60B C59B C64B 118.2(13) . . ?
C60B C59B C65B 123.6(14) . . ?
C64B C59B C65B 117.5(14) . . ?
C61B C60B C59B 122.1(14) . . ?
C61B C60B H60B 118.9 . . ?
C59B C60B H60B 118.9 . . ?
C60B C61B C62B 118.1(14) . . ?
C60B C61B H61B 121.0 . . ?
C62B C61B H61B 121.0 . . ?
C63B C62B C61B 121.0(15) . . ?
C63B C62B H62B 119.5 . . ?
C61B C62B H62B 119.5 . . ?
C62B C63B C64B 119.7(12) . . ?
C62B C63B H63B 120.2 . . ?
C64B C63B H63B 120.2 . . ?
C59B C64B C63B 120.3(12) . . ?
C59B C64B H64B 119.9 . . ?
C63B C64B H64B 119.9 . . ?
C59B C65B H65G 109.5 . . ?
C59B C65B H65H 109.5 . . ?
H65G C65B H65H 109.5 . . ?
C59B C65B H65I 109.5 . . ?
H65G C65B H65I 109.5 . . ?
H65H C65B H65I 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 C1 1.4022(12) . ?
N1 C11 1.4062(12) . ?
N1 C13 1.4500(12) . ?
O1 C1 1.2194(12) . ?
O2 C11 1.2176(12) . ?
C1 C2 1.4759(13) . ?
C2 C3 1.3790(14) . ?
C2 C12 1.4145(13) . ?
C3 C4 1.3967(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3884(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.4300(13) . ?
C5 C7 1.4696(13) 3_666 ?
C6 C12 1.4240(13) . ?
C6 C7 1.4256(13) . ?
C7 C8 1.3915(14) . ?
C8 C9 1.3945(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3813(14) . ?
C9 H9 0.9500 . ?
C10 C12 1.4134(13) . ?
C10 C11 1.4808(13) . ?
C13 C14 1.3978(14) . ?
C13 C18 1.3999(14) . ?
C14 C15 1.3980(14) . ?
C14 C19 1.4929(14) . ?
C15 C16 1.3844(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.3814(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.4028(14) . ?
C17 H17 0.9500 . ?
C18 C29 1.4894(14) . ?
C19 C20 1.3944(15) . ?
C19 C24 1.3967(14) . ?
C20 C21 1.3881(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3958(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3978(16) . ?
C22 C25 1.533(4) . ?
C22 C25B 1.581(13) . ?
C23 C24 1.3893(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.530(3) . ?
C25 C27 1.532(4) . ?
C25 C28 1.537(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25B C27B 1.516(15) . ?
C25B C28B 1.521(15) . ?
C25B C26B 1.529(14) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C34 1.3969(14) . ?
C29 C30 1.3970(15) . ?
C30 C31 1.3857(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.3977(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.3947(15) . ?
C32 C35 1.5345(15) . ?
C33 C34 1.3905(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.5267(17) . ?
C35 C37 1.5318(19) . ?
C35 C38 1.5356(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.405(9) . ?
C39 C48 1.425(8) . ?
C39 C57 1.487(7) . ?
C40 C41 1.390(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.344(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.422(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(8) . ?
C43 C48 1.416(8) . ?
C44 C45 1.364(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.435(9) . ?
C47 C49 1.474(9) . ?
C49 C50 1.387(10) . ?
C49 C58 1.431(9) . ?
C50 C51 1.385(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(9) . ?
C52 H52 0.9500 . ?
C53 C58 1.423(9) . ?
C53 C54 1.430(9) . ?
C54 C55 1.362(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.408(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.429(9) . ?
C39B C40B 1.403(7) . ?
C39B C48B 1.437(7) . ?
C39B C57B 1.473(6) . ?
C40B C41B 1.399(6) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.354(6) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.428(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.409(7) . ?
C43B C48B 1.416(7) . ?
C44B C45B 1.379(8) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.402(9) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.399(8) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.449(8) . ?
C47B C49B 1.481(8) . ?
C49B C50B 1.395(8) . ?
C49B C58B 1.428(8) . ?
C50B C51B 1.392(9) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.371(8) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.399(8) . ?
C52B H52B 0.9500 . ?
C53B C58B 1.415(8) . ?
C53B C54B 1.431(8) . ?
C54B C55B 1.345(7) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.406(6) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.386(8) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.435(8) . ?
C59 C64 1.379(7) . ?
C59 C60 1.391(5) . ?
C59 C65 1.497(7) . ?
C60 C61 1.385(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C59A C64A 1.381(10) . ?
C59A C60A 1.391(11) . ?
C59A C65A 1.482(13) . ?
C60A C61A 1.368(10) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.392(10) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.371(14) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.390(12) . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C59B C60B 1.383(14) . ?
C59B C64B 1.384(13) . ?
C59B C65B 1.477(14) . ?
C60B C61B 1.368(16) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.391(15) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.371(11) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.387(13) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B H65G 0.9800 . ?
C65B H65H 0.9800 . ?
C65B H65I 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
C11 N1 C1 O1 -176.10(9) . . . . ?
C13 N1 C1 O1 3.47(13) . . . . ?
C11 N1 C1 C2 3.52(13) . . . . ?
C13 N1 C1 C2 -176.91(8) . . . . ?
O1 C1 C2 C3 -4.88(14) . . . . ?
N1 C1 C2 C3 175.52(8) . . . . ?
O1 C1 C2 C12 175.62(9) . . . . ?
N1 C1 C2 C12 -3.98(13) . . . . ?
C12 C2 C3 C4 -2.98(15) . . . . ?
C1 C2 C3 C4 177.52(9) . . . . ?
C2 C3 C4 C5 -0.59(16) . . . . ?
C3 C4 C5 C6 3.27(15) . . . . ?
C3 C4 C5 C7 -177.52(9) . . . 3_666 ?
C4 C5 C6 C12 -2.40(13) . . . . ?
C7 C5 C6 C12 178.38(8) 3_666 . . . ?
C4 C5 C6 C7 177.21(9) . . . . ?
C7 C5 C6 C7 -2.01(15) 3_666 . . . ?
C12 C6 C7 C8 2.92(14) . . . . ?
C5 C6 C7 C8 -176.69(9) . . . . ?
C12 C6 C7 C5 -178.38(8) . . . 3_666 ?
C5 C6 C7 C5 2.01(15) . . . 3_666 ?
C6 C7 C8 C9 -2.55(15) . . . . ?
C5 C7 C8 C9 178.79(9) 3_666 . . . ?
C7 C8 C9 C10 -0.16(16) . . . . ?
C8 C9 C10 C12 2.45(15) . . . . ?
C8 C9 C10 C11 -177.72(9) . . . . ?
C1 N1 C11 O2 177.21(9) . . . . ?
C13 N1 C11 O2 -2.36(13) . . . . ?
C1 N1 C11 C10 -2.15(13) . . . . ?
C13 N1 C11 C10 178.28(8) . . . . ?
C9 C10 C11 O2 2.02(15) . . . . ?
C12 C10 C11 O2 -178.16(9) . . . . ?
C9 C10 C11 N1 -178.65(9) . . . . ?
C12 C10 C11 N1 1.17(13) . . . . ?
C9 C10 C12 C2 177.97(9) . . . . ?
C11 C10 C12 C2 -1.85(14) . . . . ?
C9 C10 C12 C6 -2.00(14) . . . . ?
C11 C10 C12 C6 178.18(8) . . . . ?
C3 C2 C12 C10 -176.22(9) . . . . ?
C1 C2 C12 C10 3.28(14) . . . . ?
C3 C2 C12 C6 3.76(14) . . . . ?
C1 C2 C12 C6 -176.75(8) . . . . ?
C7 C6 C12 C10 -0.70(13) . . . . ?
C5 C6 C12 C10 178.92(8) . . . . ?
C7 C6 C12 C2 179.33(8) . . . . ?
C5 C6 C12 C2 -1.05(13) . . . . ?
C1 N1 C13 C14 -87.70(11) . . . . ?
C11 N1 C13 C14 91.91(11) . . . . ?
C1 N1 C13 C18 94.64(11) . . . . ?
C11 N1 C13 C18 -85.75(11) . . . . ?
C18 C13 C14 C15 -0.13(14) . . . . ?
N1 C13 C14 C15 -177.73(8) . . . . ?
C18 C13 C14 C19 179.61(9) . . . . ?
N1 C13 C14 C19 2.02(14) . . . . ?
C13 C14 C15 C16 -0.15(15) . . . . ?
C19 C14 C15 C16 -179.91(10) . . . . ?
C14 C15 C16 C17 0.37(16) . . . . ?
C15 C16 C17 C18 -0.30(16) . . . . ?
C14 C13 C18 C17 0.20(14) . . . . ?
N1 C13 C18 C17 177.80(8) . . . . ?
C14 C13 C18 C29 -179.12(9) . . . . ?
N1 C13 C18 C29 -1.52(14) . . . . ?
C16 C17 C18 C13 0.02(15) . . . . ?
C16 C17 C18 C29 179.38(9) . . . . ?
C13 C14 C19 C20 66.79(13) . . . . ?
C15 C14 C19 C20 -113.46(11) . . . . ?
C13 C14 C19 C24 -119.06(11) . . . . ?
C15 C14 C19 C24 60.69(13) . . . . ?
C24 C19 C20 C21 0.79(15) . . . . ?
C14 C19 C20 C21 175.05(10) . . . . ?
C19 C20 C21 C22 0.17(17) . . . . ?
C20 C21 C22 C23 -1.16(17) . . . . ?
C20 C21 C22 C25 179.94(16) . . . . ?
C20 C21 C22 C25B -169.0(6) . . . . ?
C21 C22 C23 C24 1.21(16) . . . . ?
C25 C22 C23 C24 -179.87(15) . . . . ?
C25B C22 C23 C24 168.0(6) . . . . ?
C22 C23 C24 C19 -0.27(16) . . . . ?
C20 C19 C24 C23 -0.74(15) . . . . ?
C14 C19 C24 C23 -175.15(9) . . . . ?
C21 C22 C25 C26 99.4(2) . . . . ?
C23 C22 C25 C26 -79.5(2) . . . . ?
C21 C22 C25 C27 -141.17(18) . . . . ?
C23 C22 C25 C27 40.0(3) . . . . ?
C21 C22 C25 C28 -20.3(3) . . . . ?
C23 C22 C25 C28 160.81(18) . . . . ?
C21 C22 C25B C27B 171.6(6) . . . . ?
C23 C22 C25B C27B 4.8(12) . . . . ?
C21 C22 C25B C28B -70.6(12) . . . . ?
C23 C22 C25B C28B 122.6(10) . . . . ?
C21 C22 C25B C26B 49.6(11) . . . . ?
C23 C22 C25B C26B -117.1(9) . . . . ?
C13 C18 C29 C34 -54.35(14) . . . . ?
C17 C18 C29 C34 126.33(10) . . . . ?
C13 C18 C29 C30 131.28(10) . . . . ?
C17 C18 C29 C30 -48.04(13) . . . . ?
C34 C29 C30 C31 -0.27(15) . . . . ?
C18 C29 C30 C31 174.43(10) . . . . ?
C29 C30 C31 C32 -0.96(17) . . . . ?
C30 C31 C32 C33 1.01(16) . . . . ?
C30 C31 C32 C35 -176.14(11) . . . . ?
C31 C32 C33 C34 0.16(15) . . . . ?
C35 C32 C33 C34 177.27(10) . . . . ?
C32 C33 C34 C29 -1.40(15) . . . . ?
C30 C29 C34 C33 1.42(14) . . . . ?
C18 C29 C34 C33 -173.04(9) . . . . ?
C33 C32 C35 C36 138.34(12) . . . . ?
C31 C32 C35 C36 -44.67(15) . . . . ?
C33 C32 C35 C37 -101.20(13) . . . . ?
C31 C32 C35 C37 75.79(14) . . . . ?
C33 C32 C35 C38 18.67(16) . . . . ?
C31 C32 C35 C38 -164.34(12) . . . . ?
C48 C39 C40 C41 -2.8(17) . . . . ?
C57 C39 C40 C41 178.6(10) . . . . ?
C39 C40 C41 C42 0.0(16) . . . . ?
C40 C41 C42 C43 2.9(16) . . . . ?
C41 C42 C43 C44 -177.6(12) . . . . ?
C41 C42 C43 C48 -3(2) . . . . ?
C48 C43 C44 C45 4(2) . . . . ?
C42 C43 C44 C45 178.6(15) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C45 C46 C47 -6(3) . . . . ?
C45 C46 C47 C48 4(4) . . . . ?
C45 C46 C47 C49 -176(2) . . . . ?
C44 C43 C48 C39 174.7(14) . . . . ?
C42 C43 C48 C39 0(2) . . . . ?
C44 C43 C48 C47 -6(3) . . . . ?
C42 C43 C48 C47 179.7(18) . . . . ?
C40 C39 C48 C43 3(2) . . . . ?
C57 C39 C48 C43 -178.7(13) . . . . ?
C40 C39 C48 C47 -177.0(18) . . . . ?
C57 C39 C48 C47 2(2) . . . . ?
C46 C47 C48 C43 2(3) . . . . ?
C49 C47 C48 C43 -178(2) . . . . ?
C46 C47 C48 C39 -178.6(18) . . . . ?
C49 C47 C48 C39 2(3) . . . . ?
C46 C47 C49 C50 -7(4) . . . . ?
C48 C47 C49 C50 172(2) . . . . ?
C46 C47 C49 C58 177(2) . . . . ?
C48 C47 C49 C58 -3(4) . . . . ?
C58 C49 C50 C51 -8(3) . . . . ?
C47 C49 C50 C51 176(2) . . . . ?
C49 C50 C51 C52 4(4) . . . . ?
C50 C51 C52 C53 2(4) . . . . ?
C51 C52 C53 C58 -3(4) . . . . ?
C51 C52 C53 C54 175(2) . . . . ?
C52 C53 C54 C55 178.9(19) . . . . ?
C58 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C56 4.1(16) . . . . ?
C54 C55 C56 C57 -3.3(14) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C55 C56 C57 C39 -179.8(10) . . . . ?
C40 C39 C57 C56 -3.1(18) . . . . ?
C48 C39 C57 C56 178.3(14) . . . . ?
C40 C39 C57 C58 175.4(15) . . . . ?
C48 C39 C57 C58 -3(2) . . . . ?
C52 C53 C58 C57 179(2) . . . . ?
C54 C53 C58 C57 2(3) . . . . ?
C52 C53 C58 C49 -1(3) . . . . ?
C54 C53 C58 C49 -179.0(19) . . . . ?
C56 C57 C58 C53 -1(3) . . . . ?
C39 C57 C58 C53 -179.6(17) . . . . ?
C56 C57 C58 C49 179.9(17) . . . . ?
C39 C57 C58 C49 1(3) . . . . ?
C50 C49 C58 C53 7(3) . . . . ?
C47 C49 C58 C53 -177(2) . . . . ?
C50 C49 C58 C57 -174.1(19) . . . . ?
C47 C49 C58 C57 2(3) . . . . ?
C48B C39B C40B C41B -0.1(14) . . . . ?
C57B C39B C40B C41B 179.2(9) . . . . ?
C39B C40B C41B C42B -1.0(13) . . . . ?
C40B C41B C42B C43B -0.6(14) . . . . ?
C41B C42B C43B C44B 178.4(10) . . . . ?
C41B C42B C43B C48B 3.2(17) . . . . ?
C48B C43B C44B C45B -3(2) . . . . ?
C42B C43B C44B C45B -178.5(13) . . . . ?
C43B C44B C45B C46B 2(2) . . . . ?
C44B C45B C46B C47B 3(2) . . . . ?
C45B C46B C47B C48B -5(3) . . . . ?
C45B C46B C47B C49B 174.6(19) . . . . ?
C44B C43B C48B C39B -179.5(12) . . . . ?
C42B C43B C48B C39B -4.2(19) . . . . ?
C44B C43B C48B C47B 1(2) . . . . ?
C42B C43B C48B C47B 176.3(15) . . . . ?
C40B C39B C48B C43B 2.7(18) . . . . ?
C57B C39B C48B C43B -176.6(12) . . . . ?
C40B C39B C48B C47B -177.8(15) . . . . ?
C57B C39B C48B C47B 3(2) . . . . ?
C46B C47B C48B C43B 3(3) . . . . ?
C49B C47B C48B C43B -176.4(17) . . . . ?
C46B C47B C48B C39B -176.5(16) . . . . ?
C49B C47B C48B C39B 4(3) . . . . ?
C46B C47B C49B C50B -5(3) . . . . ?
C48B C47B C49B C50B 174.8(19) . . . . ?
C46B C47B C49B C58B 172.0(19) . . . . ?
C48B C47B C49B C58B -9(3) . . . . ?
C58B C49B C50B C51B 3(3) . . . . ?
C47B C49B C50B C51B 180(2) . . . . ?
C49B C50B C51B C52B -5(3) . . . . ?
C50B C51B C52B C53B 2(3) . . . . ?
C51B C52B C53B C58B 1(3) . . . . ?
C51B C52B C53B C54B -178.1(17) . . . . ?
C52B C53B C54B C55B -175.4(16) . . . . ?
C58B C53B C54B C55B 6(2) . . . . ?
C53B C54B C55B C56B -3.0(15) . . . . ?
C54B C55B C56B C57B 0.4(14) . . . . ?
C55B C56B C57B C58B -0.4(19) . . . . ?
C55B C56B C57B C39B 178.9(10) . . . . ?
C40B C39B C57B C56B -4.2(17) . . . . ?
C48B C39B C57B C56B 175.0(13) . . . . ?
C40B C39B C57B C58B 175.1(14) . . . . ?
C48B C39B C57B C58B -5.7(19) . . . . ?
C52B C53B C58B C49B -2(3) . . . . ?
C54B C53B C58B C49B 176.8(17) . . . . ?
C52B C53B C58B C57B 175.3(19) . . . . ?
C54B C53B C58B C57B -6(3) . . . . ?
C50B C49B C58B C53B 0(3) . . . . ?
C47B C49B C58B C53B -177(2) . . . . ?
C50B C49B C58B C57B -177.2(18) . . . . ?
C47B C49B C58B C57B 6(3) . . . . ?
C56B C57B C58B C53B 3(2) . . . . ?
C39B C57B C58B C53B -176.2(15) . . . . ?
C56B C57B C58B C49B -179.5(16) . . . . ?
C39B C57B C58B C49B 1(2) . . . . ?
C64 C59 C60 C61 -0.4(5) . . . . ?
C65 C59 C60 C61 -179.4(4) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 -0.9(7) . . . . ?
C61 C62 C63 C64 1.1(8) . . . . ?
C60 C59 C64 C63 0.7(6) . . . . ?
C65 C59 C64 C63 179.6(5) . . . . ?
C62 C63 C64 C59 -1.1(8) . . . . ?
C64A C59A C60A C61A -5(3) . . . . ?
C65A C59A C60A C61A -176.4(15) . . . . ?
C59A C60A C61A C62A 4(2) . . . . ?
C60A C61A C62A C63A -1.0(18) . . . . ?
C61A C62A C63A C64A 0.5(19) . . . . ?
C60A C59A C64A C63A 5(3) . . . . ?
C65A C59A C64A C63A 175.3(16) . . . . ?
C62A C63A C64A C59A -3(2) . . . . ?
C64B C59B C60B C61B 10(4) . . . . ?
C65B C59B C60B C61B -180(2) . . . . ?
C59B C60B C61B C62B -9(4) . . . . ?
C60B C61B C62B C63B 5(3) . . . . ?
C61B C62B C63B C64B -2(3) . . . . ?
C60B C59B C64B C63B -7(4) . . . . ?
C65B C59B C64B C63B -178(2) . . . . ?
C62B C63B C64B C59B 3(3) . . . . ?
