#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:45:15 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301089 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/05/7160546.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_7160546
loop_
_publ_author_name
'Wu, Sheng-Feng'
'Wang, Zhi-Yuan'
'Sun, Xing-Wen'
_publ_section_title
;
 Squaramide-catalyzed aza-Michael/Michael cyclization cascade reaction:
 one-pot enantioselective construction of highly functionalized
 γ-lactams.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5373
_journal_page_last               5379
_journal_paper_doi               10.1039/d5ob00572h
_journal_volume                  23
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C26 H24 N2 O5'
_chemical_formula_weight         444.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.970(2)
_cell_length_b                   20.271(4)
_cell_length_c                   27.852(5)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.91
_cell_measurement_theta_min      3.35
_cell_volume                     6758(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.190
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
; 
 Flack x determined using 3735 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0577
_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)+(0.0943P)²+2.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                9844
_reflns_number_total             13816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00572h2.cif
_cod_data_source_block           ga_230919e_a
_cod_depositor_comments          'Adding full bibliography for 7160546.cif.'
_cod_database_code               7160546
_shelx_shelxl_version_number     2019/2
_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   0.945
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
N1 N 0.8688(3) 0.80138(15) 0.67275(11) 0.0336(7) Uani 1 1 d . . . . .
N4 N 1.0482(3) 0.7116(2) 0.63365(13) 0.0453(9) Uani 1 1 d . . . . .
O1 O 0.7248(2) 0.77660(15) 0.62157(10) 0.0411(7) Uani 1 1 d . . . . .
O2 O 0.8473(2) 0.86841(13) 0.67629(10) 0.0362(6) Uani 1 1 d . . . . .
O3 O 0.6527(3) 0.62444(18) 0.63832(12) 0.0563(9) Uani 1 1 d . . . . .
O4 O 1.0692(3) 0.76687(18) 0.61844(10) 0.0515(8) Uani 1 1 d . . . . .
O5 O 1.0860(3) 0.6615(2) 0.61607(17) 0.0765(12) Uani 1 1 d . . . . .
C1 C 0.8035(3) 0.7607(2) 0.64730(13) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.8489(3) 0.69169(19) 0.65514(15) 0.0362(9) Uani 1 1 d . . . . .
H2 H 0.802977 0.671253 0.681178 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9664(3) 0.7031(2) 0.67609(14) 0.0367(9) Uani 1 1 d . . . . .
C4 C 0.9576(3) 0.77172(19) 0.70099(13) 0.0311(8) Uani 1 1 d . . . . .
H4 H 1.028570 0.796853 0.695995 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8900(4) 0.9018(2) 0.63365(15) 0.0437(10) Uani 1 1 d . . . . .
H5A H 0.856955 0.882233 0.604334 0.052 Uiso 1 1 calc R U . . .
H5B H 0.972236 0.897159 0.631844 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8585(4) 0.9728(2) 0.63767(16) 0.0411(10) Uani 1 1 d . . . . .
C7 C 0.7661(5) 0.9967(3) 0.6134(2) 0.0686(16) Uani 1 1 d . . . . .
H7 H 0.722192 0.967956 0.594113 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7378(5) 1.0636(3) 0.6174(3) 0.088(2) Uani 1 1 d . . . . .
H8 H 0.674315 1.080311 0.600995 0.106 Uiso 1 1 calc R U . . .
C9 C 0.8019(6) 1.1048(3) 0.6450(2) 0.0731(18) Uani 1 1 d . . . . .
H9 H 0.781619 1.149866 0.648179 0.088 Uiso 1 1 calc R U . . .
C10 C 0.8947(6) 1.0816(3) 0.6680(2) 0.0674(15) Uani 1 1 d . . . . .
H10 H 0.939339 1.110661 0.686612 0.081 Uiso 1 1 calc R U . . .
C11 C 0.9237(5) 1.0155(2) 0.66425(17) 0.0530(12) Uani 1 1 d . . . . .
H11 H 0.988661 0.999621 0.680020 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8365(4) 0.6480(2) 0.61121(16) 0.0413(10) Uani 1 1 d . . . . .
H12A H 0.886978 0.609582 0.614331 0.050 Uiso 1 1 calc R U . . .
H12B H 0.859303 0.673108 0.582328 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7175(4) 0.6238(2) 0.60476(17) 0.0441(10) Uani 1 1 d . . . . .
C14 C 0.6806(4) 0.5987(2) 0.55721(17) 0.0478(11) Uani 1 1 d . . . . .
C15 C 0.7527(5) 0.5914(3) 0.51901(19) 0.0629(15) Uani 1 1 d . . . . .
H15 H 0.829752 0.601268 0.522821 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7125(7) 0.5696(3) 0.4747(2) 0.0801(19) Uani 1 1 d . . . . .
H16 H 0.762430 0.564529 0.448471 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6011(6) 0.5553(3) 0.4690(2) 0.0758(19) Uani 1 1 d . . . . .
H17 H 0.574309 0.540794 0.438692 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5273(6) 0.5620(3) 0.5072(2) 0.0698(17) Uani 1 1 d . . . . .
H18 H 0.450325 0.551983 0.503309 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5674(4) 0.5833(2) 0.5506(2) 0.0555(12) Uani 1 1 d . . . . .
H19 H 0.517278 0.587714 0.576854 0.067 Uiso 1 1 calc R U . . .
C20 C 1.0098(4) 0.6465(2) 0.70634(18) 0.0523(12) Uani 1 1 d . . . . .
H20A H 0.962825 0.641529 0.734942 0.078 Uiso 1 1 calc R U . . .
H20B H 1.086852 0.655666 0.716122 0.078 Uiso 1 1 calc R U . . .
H20C H 1.007650 0.605656 0.687522 0.078 Uiso 1 1 calc R U . . .
C21 C 0.9307(3) 0.7689(2) 0.75397(14) 0.0351(8) Uani 1 1 d . . . . .
C22 C 1.0176(4) 0.7610(2) 0.78654(14) 0.0437(10) Uani 1 1 d . . . . .
H22 H 1.092121 0.757005 0.775186 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9966(4) 0.7589(3) 0.83524(15) 0.0491(11) Uani 1 1 d . . . . .
H23 H 1.056380 0.753451 0.857349 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8878(4) 0.7647(2) 0.85165(16) 0.0532(12) Uani 1 1 d . . . . .
H24 H 0.872548 0.763187 0.885106 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8017(4) 0.7726(3) 0.81936(18) 0.0584(13) Uani 1 1 d . . . . .
H25 H 0.727242 0.776607 0.830807 0.070 Uiso 1 1 calc R U . . .
C26 C 0.8218(4) 0.7747(2) 0.77089(16) 0.0475(11) Uani 1 1 d . . . . .
H26 H 0.761688 0.780008 0.748982 0.057 Uiso 1 1 calc R U . . .
N2 N 0.3667(3) 0.72719(16) 0.65695(11) 0.0344(7) Uani 1 1 d . . . . .
N5 N 0.5390(3) 0.8352(2) 0.68486(13) 0.0456(9) Uani 1 1 d . . . . .
O6 O 0.2265(2) 0.75452(15) 0.70942(10) 0.0407(7) Uani 1 1 d . . . . .
O7 O 0.3519(2) 0.65937(13) 0.65915(10) 0.0374(6) Uani 1 1 d . . . . .
O8 O 0.1387(3) 0.90563(17) 0.68443(13) 0.0576(9) Uani 1 1 d . . . . .
O9 O 0.5495(3) 0.7892(2) 0.71276(11) 0.0573(9) Uani 1 1 d . . . . .
O10 O 0.5892(3) 0.8872(2) 0.68839(14) 0.0679(11) Uani 1 1 d . . . . .
C27 C 0.3006(3) 0.7692(2) 0.68118(13) 0.0336(8) Uani 1 1 d . . . . .
C28 C 0.3374(3) 0.8381(2) 0.66685(14) 0.0369(9) Uani 1 1 d . . . . .
H28 H 0.285972 0.853466 0.640841 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4536(4) 0.8286(2) 0.64423(14) 0.0376(9) Uani 1 1 d . . . . .
C30 C 0.4555(3) 0.7550(2) 0.62765(13) 0.0328(8) Uani 1 1 d . . . . .
H30 H 0.528323 0.734564 0.637024 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4106(4) 0.6333(2) 0.70104(15) 0.0455(11) Uani 1 1 d . . . . .
H31A H 0.381560 0.653894 0.730772 0.055 Uiso 1 1 calc R U . . .
H31B H 0.491532 0.642675 0.698662 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3905(4) 0.5605(2) 0.70183(15) 0.0401(10) Uani 1 1 d . . . . .
C33 C 0.4602(4) 0.5188(2) 0.67671(16) 0.0452(10) Uani 1 1 d . . . . .
H33 H 0.520624 0.536538 0.658803 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4429(5) 0.4514(3) 0.67734(18) 0.0555(12) Uani 1 1 d . . . . .
H34 H 0.490526 0.423097 0.659428 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3569(5) 0.4254(3) 0.7039(2) 0.0644(15) Uani 1 1 d . . . . .
H35 H 0.345647 0.378968 0.704697 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2870(5) 0.4662(3) 0.7293(2) 0.0682(16) Uani 1 1 d . . . . .
H36 H 0.227545 0.448036 0.747615 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3035(4) 0.5342(3) 0.72816(18) 0.0565(13) Uani 1 1 d . . . . .
H37 H 0.254783 0.562498 0.745514 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3273(4) 0.8869(2) 0.70837(16) 0.0433(10) Uani 1 1 d . . . . .
H38A H 0.358376 0.866717 0.737847 0.052 Uiso 1 1 calc R U . . .
H38B H 0.371584 0.926873 0.701005 0.052 Uiso 1 1 calc R U . . .
C39 C 0.2061(4) 0.9064(2) 0.71725(17) 0.0435(10) Uani 1 1 d . . . . .
C40 C 0.1708(4) 0.9265(2) 0.76620(16) 0.0446(10) Uani 1 1 d . . . . .
C41 C 0.2469(4) 0.9417(3) 0.80182(17) 0.0523(12) Uani 1 1 d . . . . .
H41 H 0.324722 0.939577 0.795347 0.063 Uiso 1 1 calc R U . . .
C42 C 0.2093(5) 0.9601(3) 0.8473(2) 0.0648(15) Uani 1 1 d . . . . .
H42 H 0.261660 0.970927 0.871717 0.078 Uiso 1 1 calc R U . . .
C43 C 0.0967(6) 0.9625(3) 0.8569(2) 0.0695(17) Uani 1 1 d . . . . .
H43 H 0.071654 0.974275 0.888080 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0194(5) 0.9479(3) 0.8213(2) 0.0663(15) Uani 1 1 d . . . . .
H44 H -0.058345 0.949844 0.827968 0.080 Uiso 1 1 calc R U . . .
C45 C 0.0560(4) 0.9305(3) 0.77644(19) 0.0550(12) Uani 1 1 d . . . . .
H45 H 0.003198 0.921105 0.751931 0.066 Uiso 1 1 calc R U . . .
C46 C 0.4822(4) 0.8792(2) 0.60625(16) 0.0516(12) Uani 1 1 d . . . . .
H46A H 0.472692 0.923593 0.619500 0.077 Uiso 1 1 calc R U . . .
H46B H 0.432465 0.873503 0.578591 0.077 Uiso 1 1 calc R U . . .
H46C H 0.559846 0.873152 0.596034 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4364(3) 0.74470(19) 0.57472(13) 0.0328(8) Uani 1 1 d . . . . .
C48 C 0.5280(4) 0.7453(2) 0.54415(14) 0.0401(10) Uani 1 1 d . . . . .
H48 H 0.600640 0.753189 0.556648 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5136(4) 0.7344(2) 0.49552(14) 0.0446(11) Uani 1 1 d . . . . .
H49 H 0.576505 0.735294 0.474722 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4095(4) 0.7225(2) 0.47710(15) 0.0440(10) Uani 1 1 d . . . . .
H50 H 0.400301 0.714938 0.443665 0.053 Uiso 1 1 calc R U . . .
C51 C 0.3179(4) 0.7214(3) 0.50730(16) 0.0492(11) Uani 1 1 d . . . . .
H51 H 0.245844 0.712634 0.494543 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3304(4) 0.7330(2) 0.55609(15) 0.0429(10) Uani 1 1 d . . . . .
H52 H 0.267036 0.732869 0.576624 0.051 Uiso 1 1 calc R U . . .
N3 N 0.1279(3) 0.27261(17) 0.49133(12) 0.0393(8) Uani 1 1 d . . . . .
N6 N -0.0567(3) 0.1785(3) 0.52626(15) 0.0585(12) Uani 1 1 d . . . . .
O11 O 0.2645(3) 0.24857(18) 0.54618(10) 0.0487(8) Uani 1 1 d . . . . .
O12 O 0.1457(3) 0.34013(15) 0.49083(11) 0.0461(7) Uani 1 1 d . . . . .
O13 O 0.3328(4) 0.0905(2) 0.53647(14) 0.0780(13) Uani 1 1 d . . . . .
O14 O -0.0654(3) 0.2305(3) 0.54807(12) 0.0744(12) Uani 1 1 d . . . . .
O15 O -0.1090(4) 0.1290(3) 0.53615(17) 0.0946(16) Uani 1 1 d . . . . .
C53 C 0.1893(4) 0.2323(2) 0.51862(13) 0.0393(10) Uani 1 1 d . . . . .
C54 C 0.1453(4) 0.1631(2) 0.51039(15) 0.0416(10) Uani 1 1 d . . . . .
H54 H 0.195529 0.141195 0.486552 0.050 Uiso 1 1 calc R U . . .
C55 C 0.0304(4) 0.1736(2) 0.48588(15) 0.0441(10) Uani 1 1 d . . . . .
C56 C 0.0394(4) 0.2435(2) 0.46281(13) 0.0374(9) Uani 1 1 d . . . . .
H56 H -0.031778 0.268258 0.468160 0.045 Uiso 1 1 calc R U . . .
C57 C 0.0694(5) 0.3719(3) 0.5242(2) 0.0598(13) Uani 1 1 d . . . . .
H57A H 0.063871 0.345981 0.554233 0.072 Uiso 1 1 calc R U . . .
H57B H -0.006008 0.375460 0.509854 0.072 Uiso 1 1 calc R U . . .
C58 C 0.1153(4) 0.4384(2) 0.53426(16) 0.0483(11) Uani 1 1 d . . . . .
C59 C 0.1935(5) 0.4470(3) 0.5698(2) 0.0661(15) Uani 1 1 d . . . . .
H59 H 0.217154 0.409834 0.587895 0.079 Uiso 1 1 calc R U . . .
C60 C 0.2382(6) 0.5072(4) 0.5797(3) 0.086(2) Uani 1 1 d . . . . .
H60 H 0.292363 0.511658 0.604438 0.103 Uiso 1 1 calc R U . . .
C61 C 0.2055(7) 0.5604(4) 0.5545(3) 0.089(2) Uani 1 1 d . . . . .
H61 H 0.238740 0.602062 0.560663 0.106 Uiso 1 1 calc R U . . .
C62 C 0.1236(8) 0.5548(3) 0.5194(3) 0.099(2) Uani 1 1 d . . . . .
H62 H 0.098847 0.592691 0.502480 0.119 Uiso 1 1 calc R U . . .
C63 C 0.0776(6) 0.4927(3) 0.5093(2) 0.0726(17) Uani 1 1 d . . . . .
H63 H 0.021233 0.488106 0.485493 0.087 Uiso 1 1 calc R U . . .
C64 C 0.1483(4) 0.1225(2) 0.55620(16) 0.0471(11) Uani 1 1 d . . . . .
H64A H 0.118655 0.149271 0.583047 0.057 Uiso 1 1 calc R U . . .
H64B H 0.099360 0.083470 0.552376 0.057 Uiso 1 1 calc R U . . .
C65 C 0.2656(4) 0.0997(2) 0.56850(17) 0.0497(11) Uani 1 1 d . . . . .
C66 C 0.2964(4) 0.0876(2) 0.61937(17) 0.0461(11) Uani 1 1 d . . . . .
C67 C 0.2203(5) 0.0899(3) 0.65625(18) 0.0594(13) Uani 1 1 d . . . . .
H67 H 0.144145 0.099311 0.649558 0.071 Uiso 1 1 calc R U . . .
C68 C 0.2537(6) 0.0787(3) 0.7029(2) 0.0694(16) Uani 1 1 d . . . . .
H68 H 0.199970 0.079391 0.727987 0.083 Uiso 1 1 calc R U . . .
C69 C 0.3636(6) 0.0664(3) 0.7135(2) 0.0685(16) Uani 1 1 d . . . . .
H69 H 0.386267 0.060420 0.745860 0.082 Uiso 1 1 calc R U . . .
C70 C 0.4414(5) 0.0629(3) 0.6767(2) 0.0716(17) Uani 1 1 d . . . . .
H70 H 0.517384 0.053311 0.683708 0.086 Uiso 1 1 calc R U . . .
C71 C 0.4081(4) 0.0734(3) 0.6300(2) 0.0607(13) Uani 1 1 d . . . . .
H71 H 0.461354 0.070963 0.604827 0.073 Uiso 1 1 calc R U . . .
C72 C -0.0046(5) 0.1186(3) 0.45262(18) 0.0653(16) Uani 1 1 d . . . . .
H72A H -0.005238 0.076765 0.470283 0.098 Uiso 1 1 calc R U . . .
H72B H 0.048380 0.115582 0.425872 0.098 Uiso 1 1 calc R U . . .
H72C H -0.079516 0.127659 0.440111 0.098 Uiso 1 1 calc R U . . .
C73 C 0.0666(4) 0.2426(2) 0.41004(13) 0.0365(9) Uani 1 1 d . . . . .
C74 C 0.1726(4) 0.2246(3) 0.39342(16) 0.0481(11) Uani 1 1 d . . . . .
H74 H 0.230479 0.214541 0.415584 0.058 Uiso 1 1 calc R U . . .
C75 C 0.1928(4) 0.2216(3) 0.34466(17) 0.0552(12) Uani 1 1 d . . . . .
H75 H 0.263842 0.207754 0.333299 0.066 Uiso 1 1 calc R U . . .
C76 C 0.1097(5) 0.2387(3) 0.31212(16) 0.0549(13) Uani 1 1 d . . . . .
H76 H 0.124618 0.237490 0.278629 0.066 Uiso 1 1 calc R U . . .
C77 C 0.0056(5) 0.2576(3) 0.32839(15) 0.0535(12) Uani 1 1 d . . . . .
H77 H -0.051189 0.269625 0.306211 0.064 Uiso 1 1 calc R U . . .
C78 C -0.0156(4) 0.2588(2) 0.37727(14) 0.0448(10) Uani 1 1 d . . . . .
H78 H -0.087765 0.270921 0.388438 0.054 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 O2 122.2(3) . . ?
C1 N1 C4 117.3(3) . . ?
O2 N1 C4 120.2(3) . . ?
O5 N4 O4 123.3(4) . . ?
O5 N4 C3 116.9(4) . . ?
O4 N4 C3 119.8(3) . . ?
N1 O2 C5 109.3(3) . . ?
O1 C1 N1 126.6(4) . . ?
O1 C1 C2 126.9(4) . . ?
N1 C1 C2 106.4(3) . . ?
C12 C2 C1 112.8(3) . . ?
C12 C2 C3 118.8(3) . . ?
C1 C2 C3 104.1(3) . . ?
C20 C3 C2 114.2(4) . . ?
C20 C3 N4 107.0(4) . . ?
C2 C3 N4 107.8(3) . . ?
C20 C3 C4 116.9(3) . . ?
C2 C3 C4 103.9(3) . . ?
N4 C3 C4 106.5(3) . . ?
N1 C4 C21 112.8(3) . . ?
N1 C4 C3 100.3(3) . . ?
C21 C4 C3 114.5(3) . . ?
O2 C5 C6 107.3(3) . . ?
C11 C6 C7 119.6(5) . . ?
C11 C6 C5 120.2(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C8 119.5(6) . . ?
C9 C8 C7 120.0(6) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C10 C11 120.0(6) . . ?
C6 C11 C10 120.3(5) . . ?
C2 C12 C13 112.1(4) . . ?
O3 C13 C14 120.0(4) . . ?
O3 C13 C12 120.3(4) . . ?
C14 C13 C12 119.7(4) . . ?
C15 C14 C19 118.7(5) . . ?
C15 C14 C13 122.6(4) . . ?
C19 C14 C13 118.7(5) . . ?
C14 C15 C16 120.0(6) . . ?
C17 C16 C15 120.2(6) . . ?
C16 C17 C18 120.5(6) . . ?
C19 C18 C17 118.9(6) . . ?
C18 C19 C14 121.6(6) . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 C4 118.9(4) . . ?
C26 C21 C4 121.8(4) . . ?
C23 C22 C21 120.6(4) . . ?
C22 C23 C24 119.5(4) . . ?
C25 C24 C23 119.9(4) . . ?
C26 C25 C24 121.0(5) . . ?
C25 C26 C21 119.7(4) . . ?
C27 N2 O7 122.1(3) . . ?
C27 N2 C30 117.8(3) . . ?
O7 N2 C30 120.1(3) . . ?
O10 N5 O9 124.0(4) . . ?
O10 N5 C29 117.7(4) . . ?
O9 N5 C29 118.2(4) . . ?
N2 O7 C31 109.4(3) . . ?
O6 C27 N2 126.5(4) . . ?
O6 C27 C28 127.2(4) . . ?
N2 C27 C28 106.3(3) . . ?
C27 C28 C38 112.0(3) . . ?
C27 C28 C29 104.7(3) . . ?
C38 C28 C29 117.6(3) . . ?
C46 C29 N5 107.9(4) . . ?
C46 C29 C28 113.9(4) . . ?
N5 C29 C28 106.8(3) . . ?
C46 C29 C30 115.9(3) . . ?
N5 C29 C30 107.0(3) . . ?
C28 C29 C30 104.7(3) . . ?
N2 C30 C47 112.6(3) . . ?
N2 C30 C29 101.2(3) . . ?
C47 C30 C29 114.8(3) . . ?
O7 C31 C32 106.9(3) . . ?
C33 C32 C37 119.3(4) . . ?
C33 C32 C31 120.0(4) . . ?
C37 C32 C31 120.6(4) . . ?
C32 C33 C34 120.6(5) . . ?
C35 C34 C33 119.9(5) . . ?
C36 C35 C34 120.2(5) . . ?
C35 C36 C37 119.9(5) . . ?
C32 C37 C36 120.0(5) . . ?
C39 C38 C28 111.5(4) . . ?
O8 C39 C40 120.3(4) . . ?
O8 C39 C38 120.3(4) . . ?
C40 C39 C38 119.4(4) . . ?
C41 C40 C45 119.1(4) . . ?
C41 C40 C39 122.2(4) . . ?
C45 C40 C39 118.7(4) . . ?
C40 C41 C42 120.0(5) . . ?
C43 C42 C41 120.1(6) . . ?
C42 C43 C44 120.5(5) . . ?
C45 C44 C43 119.5(5) . . ?
C44 C45 C40 120.9(5) . . ?
C48 C47 C52 119.5(4) . . ?
C48 C47 C30 118.6(4) . . ?
C52 C47 C30 121.8(4) . . ?
C49 C48 C47 120.1(4) . . ?
C50 C49 C48 120.6(4) . . ?
C49 C50 C51 119.8(4) . . ?
C50 C51 C52 120.6(4) . . ?
C51 C52 C47 119.5(4) . . ?
C53 N3 O12 121.6(3) . . ?
C53 N3 C56 117.7(4) . . ?
O12 N3 C56 120.6(3) . . ?
O15 N6 O14 123.9(5) . . ?
O15 N6 C55 117.5(5) . . ?
O14 N6 C55 118.5(4) . . ?
N3 O12 C57 109.5(3) . . ?
O11 C53 N3 126.6(4) . . ?
O11 C53 C54 126.7(4) . . ?
N3 C53 C54 106.7(3) . . ?
C53 C54 C64 111.5(4) . . ?
C53 C54 C55 104.4(4) . . ?
C64 C54 C55 117.7(4) . . ?
C72 C55 N6 108.0(4) . . ?
C72 C55 C54 114.5(4) . . ?
N6 C55 C54 106.8(3) . . ?
C72 C55 C56 116.0(4) . . ?
N6 C55 C56 106.8(4) . . ?
C54 C55 C56 104.2(3) . . ?
N3 C56 C73 112.4(3) . . ?
N3 C56 C55 101.2(3) . . ?
C73 C56 C55 114.0(3) . . ?
O12 C57 C58 106.9(4) . . ?
C59 C58 C63 119.1(5) . . ?
C59 C58 C57 120.3(5) . . ?
C63 C58 C57 120.6(5) . . ?
C60 C59 C58 121.9(6) . . ?
C61 C60 C59 119.8(6) . . ?
C60 C61 C62 120.5(6) . . ?
C61 C62 C63 119.5(7) . . ?
C58 C63 C62 119.1(6) . . ?
C65 C64 C54 112.2(4) . . ?
O13 C65 C66 120.7(5) . . ?
O13 C65 C64 119.5(4) . . ?
C66 C65 C64 119.7(4) . . ?
C67 C66 C71 118.8(5) . . ?
C67 C66 C65 122.9(5) . . ?
C71 C66 C65 118.3(5) . . ?
C66 C67 C68 120.5(5) . . ?
C69 C68 C67 120.7(6) . . ?
C68 C69 C70 119.7(5) . . ?
C71 C70 C69 119.6(5) . . ?
C70 C71 C66 120.6(6) . . ?
C78 C73 C74 119.3(4) . . ?
C78 C73 C56 119.2(4) . . ?
C74 C73 C56 121.5(4) . . ?
C75 C74 C73 119.7(5) . . ?
C74 C75 C76 120.4(5) . . ?
C77 C76 C75 120.1(4) . . ?
C76 C77 C78 119.5(5) . . ?
C73 C78 C77 120.9(4) . . ?
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 1.339(5) . ?
N1 O2 1.386(4) . ?
N1 C4 1.453(5) . ?
N4 O5 1.214(5) . ?
N4 O4 1.224(5) . ?
N4 C3 1.544(5) . ?
O1 C1 1.226(5) . ?
O2 C5 1.459(5) . ?
O3 C13 1.215(5) . ?
C1 C2 1.518(6) . ?
C2 C12 1.517(6) . ?
C2 C3 1.540(6) . ?
C3 C20 1.515(6) . ?
C3 C4 1.558(5) . ?
C4 C21 1.511(5) . ?
C5 C6 1.492(6) . ?
C6 C11 1.381(6) . ?
C6 C7 1.384(7) . ?
C7 C8 1.402(9) . ?
C8 C9 1.370(10) . ?
C9 C10 1.365(9) . ?
C10 C11 1.387(7) . ?
C12 C13 1.518(6) . ?
C13 C14 1.486(6) . ?
C14 C15 1.378(7) . ?
C14 C19 1.402(7) . ?
C15 C16 1.395(7) . ?
C16 C17 1.374(10) . ?
C17 C18 1.390(9) . ?
C18 C19 1.370(7) . ?
C21 C22 1.389(6) . ?
C21 C26 1.391(6) . ?
C22 C23 1.380(6) . ?
C23 C24 1.386(7) . ?
C24 C25 1.377(7) . ?
C25 C26 1.372(6) . ?
N2 C27 1.344(5) . ?
N2 O7 1.387(4) . ?
N2 C30 1.454(5) . ?
N5 O10 1.217(5) . ?
N5 O9 1.221(5) . ?
N5 C29 1.531(5) . ?
O6 C27 1.223(5) . ?
O7 C31 1.460(5) . ?
O8 C39 1.219(5) . ?
C27 C28 1.517(6) . ?
C28 C38 1.526(6) . ?
C28 C29 1.540(6) . ?
C29 C46 1.512(6) . ?
C29 C30 1.562(6) . ?
C30 C47 1.506(5) . ?
C31 C32 1.497(6) . ?
C32 C33 1.378(6) . ?
C32 C37 1.381(6) . ?
C33 C34 1.381(7) . ?
C34 C35 1.374(8) . ?
C35 C36 1.372(9) . ?
C36 C37 1.393(8) . ?
C38 C39 1.523(6) . ?
C39 C40 1.484(6) . ?
C40 C41 1.381(7) . ?
C40 C45 1.406(7) . ?
C41 C42 1.395(7) . ?
C42 C43 1.375(8) . ?
C43 C44 1.389(9) . ?
C44 C45 1.369(7) . ?
C47 C48 1.389(6) . ?
C47 C52 1.391(6) . ?
C48 C49 1.383(6) . ?
C49 C50 1.369(6) . ?
C50 C51 1.382(7) . ?
C51 C52 1.387(6) . ?
N3 C53 1.336(5) . ?
N3 O12 1.385(5) . ?
N3 C56 1.450(5) . ?
N6 O15 1.215(6) . ?
N6 O14 1.221(6) . ?
N6 C55 1.537(6) . ?
O11 C53 1.228(5) . ?
O12 C57 1.454(6) . ?
O13 C65 1.215(6) . ?
C53 C54 1.517(6) . ?
C54 C64 1.519(6) . ?
C54 C55 1.550(6) . ?
C55 C72 1.509(7) . ?
C55 C56 1.560(6) . ?
C56 C73 1.506(5) . ?
C57 C58 1.482(7) . ?
C58 C59 1.373(7) . ?
C58 C63 1.378(7) . ?
C59 C60 1.361(9) . ?
C60 C61 1.345(11) . ?
C61 C62 1.388(11) . ?
C62 C63 1.403(9) . ?
C64 C65 1.517(7) . ?
C65 C66 1.484(6) . ?
C66 C67 1.374(7) . ?
C66 C71 1.399(7) . ?
C67 C68 1.378(7) . ?
C68 C69 1.370(8) . ?
C69 C70 1.386(9) . ?
C70 C71 1.377(8) . ?
C73 C78 1.382(6) . ?
C73 C74 1.399(6) . ?
C74 C75 1.381(6) . ?
C75 C76 1.390(8) . ?
C76 C77 1.380(7) . ?
C77 C78 1.385(6) . ?
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 N1 O2 C5 -81.5(4) . . . . ?
C4 N1 O2 C5 104.9(4) . . . . ?
O2 N1 C1 O1 6.1(6) . . . . ?
C4 N1 C1 O1 179.9(4) . . . . ?
O2 N1 C1 C2 -176.0(3) . . . . ?
C4 N1 C1 C2 -2.2(5) . . . . ?
O1 C1 C2 C12 31.8(6) . . . . ?
N1 C1 C2 C12 -146.1(3) . . . . ?
O1 C1 C2 C3 162.0(4) . . . . ?
N1 C1 C2 C3 -15.9(4) . . . . ?
C12 C2 C3 C20 -78.6(5) . . . . ?
C1 C2 C3 C20 154.9(4) . . . . ?
C12 C2 C3 N4 40.1(5) . . . . ?
C1 C2 C3 N4 -86.3(4) . . . . ?
C12 C2 C3 C4 152.9(4) . . . . ?
C1 C2 C3 C4 26.5(4) . . . . ?
O5 N4 C3 C20 38.3(5) . . . . ?
O4 N4 C3 C20 -143.8(4) . . . . ?
O5 N4 C3 C2 -84.9(5) . . . . ?
O4 N4 C3 C2 92.9(4) . . . . ?
O5 N4 C3 C4 164.0(4) . . . . ?
O4 N4 C3 C4 -18.1(5) . . . . ?
C1 N1 C4 C21 -103.5(4) . . . . ?
O2 N1 C4 C21 70.4(4) . . . . ?
C1 N1 C4 C3 18.8(4) . . . . ?
O2 N1 C4 C3 -167.3(3) . . . . ?
C20 C3 C4 N1 -153.3(4) . . . . ?
C2 C3 C4 N1 -26.5(4) . . . . ?
N4 C3 C4 N1 87.2(3) . . . . ?
C20 C3 C4 C21 -32.3(5) . . . . ?
C2 C3 C4 C21 94.5(4) . . . . ?
N4 C3 C4 C21 -151.8(3) . . . . ?
N1 O2 C5 C6 176.4(3) . . . . ?
O2 C5 C6 C11 83.3(5) . . . . ?
O2 C5 C6 C7 -99.1(5) . . . . ?
C11 C6 C7 C8 -2.1(8) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C7 C6 C11 C10 2.3(8) . . . . ?
C5 C6 C11 C10 179.9(5) . . . . ?
C9 C10 C11 C6 -0.7(8) . . . . ?
C1 C2 C12 C13 -76.4(5) . . . . ?
C3 C2 C12 C13 161.4(4) . . . . ?
C2 C12 C13 O3 -19.5(6) . . . . ?
C2 C12 C13 C14 161.1(4) . . . . ?
O3 C13 C14 C15 -174.3(5) . . . . ?
C12 C13 C14 C15 5.2(7) . . . . ?
O3 C13 C14 C19 7.4(7) . . . . ?
C12 C13 C14 C19 -173.2(4) . . . . ?
C19 C14 C15 C16 0.4(8) . . . . ?
C13 C14 C15 C16 -177.9(5) . . . . ?
C14 C15 C16 C17 0.1(10) . . . . ?
C15 C16 C17 C18 -0.5(10) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C17 C18 C19 C14 0.3(8) . . . . ?
C15 C14 C19 C18 -0.6(8) . . . . ?
C13 C14 C19 C18 177.8(5) . . . . ?
N1 C4 C21 C22 -160.7(4) . . . . ?
C3 C4 C21 C22 85.4(5) . . . . ?
N1 C4 C21 C26 18.7(6) . . . . ?
C3 C4 C21 C26 -95.2(5) . . . . ?
C26 C21 C22 C23 -0.1(7) . . . . ?
C4 C21 C22 C23 179.4(4) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C24 C25 C26 C21 -0.2(8) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C4 C21 C26 C25 -179.3(4) . . . . ?
C27 N2 O7 C31 -85.2(4) . . . . ?
C30 N2 O7 C31 95.0(4) . . . . ?
O7 N2 C27 O6 4.6(6) . . . . ?
C30 N2 C27 O6 -175.6(4) . . . . ?
O7 N2 C27 C28 -176.0(3) . . . . ?
C30 N2 C27 C28 3.8(5) . . . . ?
O6 C27 C28 C38 34.0(6) . . . . ?
N2 C27 C28 C38 -145.4(3) . . . . ?
O6 C27 C28 C29 162.5(4) . . . . ?
N2 C27 C28 C29 -17.0(4) . . . . ?
O10 N5 C29 C46 21.3(5) . . . . ?
O9 N5 C29 C46 -161.4(4) . . . . ?
O10 N5 C29 C28 -101.6(4) . . . . ?
O9 N5 C29 C28 75.7(4) . . . . ?
O10 N5 C29 C30 146.7(4) . . . . ?
O9 N5 C29 C30 -36.0(5) . . . . ?
C27 C28 C29 C46 150.6(4) . . . . ?
C38 C28 C29 C46 -84.4(5) . . . . ?
C27 C28 C29 N5 -90.4(4) . . . . ?
C38 C28 C29 N5 34.6(5) . . . . ?
C27 C28 C29 C30 22.9(4) . . . . ?
C38 C28 C29 C30 147.9(4) . . . . ?
C27 N2 C30 C47 -112.4(4) . . . . ?
O7 N2 C30 C47 67.4(4) . . . . ?
C27 N2 C30 C29 10.7(4) . . . . ?
O7 N2 C30 C29 -169.5(3) . . . . ?
C46 C29 C30 N2 -146.5(4) . . . . ?
N5 C29 C30 N2 93.1(3) . . . . ?
C28 C29 C30 N2 -20.1(4) . . . . ?
C46 C29 C30 C47 -25.0(5) . . . . ?
N5 C29 C30 C47 -145.4(3) . . . . ?
C28 C29 C30 C47 101.5(4) . . . . ?
N2 O7 C31 C32 179.3(3) . . . . ?
O7 C31 C32 C33 87.3(5) . . . . ?
O7 C31 C32 C37 -93.7(5) . . . . ?
C37 C32 C33 C34 0.6(7) . . . . ?
C31 C32 C33 C34 179.7(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
C34 C35 C36 C37 0.0(9) . . . . ?
C33 C32 C37 C36 0.2(7) . . . . ?
C31 C32 C37 C36 -178.8(5) . . . . ?
C35 C36 C37 C32 -0.5(9) . . . . ?
C27 C28 C38 C39 -75.5(5) . . . . ?
C29 C28 C38 C39 163.2(4) . . . . ?
C28 C38 C39 O8 -28.0(6) . . . . ?
C28 C38 C39 C40 152.1(4) . . . . ?
O8 C39 C40 C41 -166.0(5) . . . . ?
C38 C39 C40 C41 13.9(7) . . . . ?
O8 C39 C40 C45 13.7(7) . . . . ?
C38 C39 C40 C45 -166.4(4) . . . . ?
C45 C40 C41 C42 0.5(8) . . . . ?
C39 C40 C41 C42 -179.7(5) . . . . ?
C40 C41 C42 C43 0.7(8) . . . . ?
C41 C42 C43 C44 -1.1(9) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C43 C44 C45 C40 0.9(8) . . . . ?
C41 C40 C45 C44 -1.3(8) . . . . ?
C39 C40 C45 C44 179.0(5) . . . . ?
N2 C30 C47 C48 -156.1(4) . . . . ?
C29 C30 C47 C48 88.8(5) . . . . ?
N2 C30 C47 C52 22.1(6) . . . . ?
C29 C30 C47 C52 -92.9(5) . . . . ?
C52 C47 C48 C49 0.1(7) . . . . ?
C30 C47 C48 C49 178.5(4) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C50 C51 C52 C47 -1.0(7) . . . . ?
C48 C47 C52 C51 0.6(7) . . . . ?
C30 C47 C52 C51 -177.6(4) . . . . ?
C53 N3 O12 C57 -95.5(5) . . . . ?
C56 N3 O12 C57 83.0(5) . . . . ?
O12 N3 C53 O11 1.4(6) . . . . ?
C56 N3 C53 O11 -177.2(4) . . . . ?
O12 N3 C53 C54 179.3(3) . . . . ?
C56 N3 C53 C54 0.7(5) . . . . ?
O11 C53 C54 C64 34.4(6) . . . . ?
N3 C53 C54 C64 -143.6(4) . . . . ?
O11 C53 C54 C55 162.5(4) . . . . ?
N3 C53 C54 C55 -15.4(4) . . . . ?
O15 N6 C55 C72 26.2(6) . . . . ?
O14 N6 C55 C72 -157.6(5) . . . . ?
O15 N6 C55 C54 -97.5(5) . . . . ?
O14 N6 C55 C54 78.8(5) . . . . ?
O15 N6 C55 C56 151.6(4) . . . . ?
O14 N6 C55 C56 -32.2(5) . . . . ?
C53 C54 C55 C72 150.9(4) . . . . ?
C64 C54 C55 C72 -84.9(5) . . . . ?
C53 C54 C55 N6 -89.6(4) . . . . ?
C64 C54 C55 N6 34.6(5) . . . . ?
C53 C54 C55 C56 23.2(4) . . . . ?
C64 C54 C55 C56 147.4(4) . . . . ?
C53 N3 C56 C73 -107.9(4) . . . . ?
O12 N3 C56 C73 73.5(5) . . . . ?
C53 N3 C56 C55 14.1(5) . . . . ?
O12 N3 C56 C55 -164.5(3) . . . . ?
C72 C55 C56 N3 -148.8(4) . . . . ?
N6 C55 C56 N3 90.7(4) . . . . ?
C54 C55 C56 N3 -22.1(4) . . . . ?
C72 C55 C56 C73 -27.9(6) . . . . ?
N6 C55 C56 C73 -148.4(4) . . . . ?
C54 C55 C56 C73 98.9(4) . . . . ?
N3 O12 C57 C58 161.8(4) . . . . ?
O12 C57 C58 C59 -85.9(6) . . . . ?
O12 C57 C58 C63 96.1(6) . . . . ?
C63 C58 C59 C60 -2.6(9) . . . . ?
C57 C58 C59 C60 179.4(6) . . . . ?
C58 C59 C60 C61 0.2(10) . . . . ?
C59 C60 C61 C62 2.3(11) . . . . ?
C60 C61 C62 C63 -2.2(12) . . . . ?
C59 C58 C63 C62 2.6(9) . . . . ?
C57 C58 C63 C62 -179.4(6) . . . . ?
C61 C62 C63 C58 -0.3(11) . . . . ?
C53 C54 C64 C65 -75.8(5) . . . . ?
C55 C54 C64 C65 163.7(4) . . . . ?
C54 C64 C65 O13 -29.2(7) . . . . ?
C54 C64 C65 C66 151.9(4) . . . . ?
O13 C65 C66 C67 -172.3(5) . . . . ?
C64 C65 C66 C67 6.6(7) . . . . ?
O13 C65 C66 C71 7.7(8) . . . . ?
C64 C65 C66 C71 -173.4(5) . . . . ?
C71 C66 C67 C68 0.3(8) . . . . ?
C65 C66 C67 C68 -179.7(5) . . . . ?
C66 C67 C68 C69 1.4(9) . . . . ?
C67 C68 C69 C70 -2.4(9) . . . . ?
C68 C69 C70 C71 1.7(9) . . . . ?
C69 C70 C71 C66 0.1(9) . . . . ?
C67 C66 C71 C70 -1.0(8) . . . . ?
C65 C66 C71 C70 178.9(5) . . . . ?
N3 C56 C73 C78 -138.0(4) . . . . ?
C55 C56 C73 C78 107.5(5) . . . . ?
N3 C56 C73 C74 43.2(6) . . . . ?
C55 C56 C73 C74 -71.3(5) . . . . ?
C78 C73 C74 C75 -1.7(7) . . . . ?
C56 C73 C74 C75 177.1(4) . . . . ?
C73 C74 C75 C76 2.5(7) . . . . ?
C74 C75 C76 C77 -1.4(8) . . . . ?
C75 C76 C77 C78 -0.5(8) . . . . ?
C74 C73 C78 C77 -0.1(7) . . . . ?
C56 C73 C78 C77 -179.0(4) . . . . ?
C76 C77 C78 C73 1.2(8) . . . . ?
