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#$Date: 2025-07-04 22:09:40 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250642.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_7250642
loop_
_publ_author_name
'Wu, Yingcong'
'Ma, Wanzun'
'Wei, Dehui'
'Liu, Gen'
'Wei, Huiqi'
'Zhao, Xinyun'
'Wu, Lamei'
'Huang, Zhengxi'
'Zhang, Zhan'
_publ_section_title
;
 A self-assembled supramolecular capsule that cocrystallizes with
 1,4-disubstituted benzene derivatives
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2287
_journal_page_last               2291
_journal_paper_doi               10.1039/D5CE00115C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C43 H57 N5 O4, 2(C3 H6 O)'
_chemical_formula_sum            'C49 H69 N5 O6'
_chemical_formula_weight         824.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-12
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.8440(10)
_cell_angle_beta                 113.2370(10)
_cell_angle_gamma                90.513(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1297(6)
_cell_length_b                   14.6354(7)
_cell_length_c                   15.2121(7)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      60.08
_cell_measurement_theta_min      3.48
_cell_volume                     2380.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.962
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27901
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.993
_diffrn_reflns_theta_min         2.867
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0143(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0515
_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)+(0.0804P)²+0.7082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7827
_reflns_number_total             8726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00115c2.cif
_cod_data_source_block           211011j_0m
_cod_database_code               7250642
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C48-C49 \\sim C48A-C49A 
 with sigma of 0.02 
 C49-O6 \\sim C49A-O6A 
 with sigma of 0.04 
 C47-C48 \\sim C47A-C48A 
 with sigma of 0.02 
 C48-O6 \\sim C48A-O6A 
 with sigma of 0.02 
 C47-O6 \\sim C47A-O6A 
 with sigma of 0.04 
 C47-C49 \\sim C47A-C49A 
 with sigma of 0.04 
 C29-C30 \\sim C29A-C30A 
 with sigma of 0.02 
 C26-C30 \\sim C26-C30A 
 with sigma of 0.04 
 C26-C29 \\sim C26-C29A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O6) 
\\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, 
Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
4. Others 
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=Sof(C49A)=Sof(H49D)= 
 Sof(H49E)=Sof(H49F)=Sof(O6A)=1-FVAR(1) 
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)= 
 Sof(H49C)=Sof(O6)=FVAR(1) 
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2) 
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B), 
  C29A(H29C,H29D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B, 
 H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A, 
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C47A(H47D,H47E,H47F), 
 C49A(H49D,H49E,H49F), C30A(H30D,H30E,H30F) 
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8399(3) 0.7389(2) 0.6318(2) 0.1059(10) Uani 1 1 d . . . . .
H1A H 0.861143 0.735318 0.575315 0.159 Uiso 1 1 calc R U . . .
H1B H 0.771744 0.690344 0.611646 0.159 Uiso 1 1 calc R U . . .
H1C H 0.909582 0.727800 0.687176 0.159 Uiso 1 1 calc R U . . .
C2 C 0.80523(15) 0.83540(13) 0.66448(14) 0.0523(4) Uani 1 1 d . . . . .
H2A H 0.778729 0.837487 0.718661 0.063 Uiso 1 1 calc R U . . .
H2B H 0.876660 0.883751 0.691243 0.063 Uiso 1 1 calc R U . . .
C3 C 0.59718(13) 0.81935(11) 0.55893(11) 0.0369(3) Uani 1 1 d . . . . .
C4 C 0.50584(12) 0.83724(10) 0.47143(10) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.50619(12) 0.89271(9) 0.40981(10) 0.0311(3) Uani 1 1 d . . . . .
C6 C 0.38883(12) 0.87566(9) 0.33247(11) 0.0319(3) Uani 1 1 d . . . . .
C7 C 0.32020(12) 0.81034(9) 0.34902(10) 0.0306(3) Uani 1 1 d . . . . .
C8 C 0.61057(13) 0.95857(10) 0.42206(12) 0.0374(3) Uani 1 1 d . . . . .
H8A H 0.657447 0.990494 0.493938 0.045 Uiso 1 1 calc R U . . .
H8B H 0.578482 1.008440 0.388742 0.045 Uiso 1 1 calc R U . . .
C9 C 0.69516(16) 0.90765(13) 0.37898(15) 0.0532(4) Uani 1 1 d . . . . .
H9A H 0.649733 0.876681 0.307557 0.080 Uiso 1 1 calc R U . . .
H9B H 0.729408 0.859514 0.413088 0.080 Uiso 1 1 calc R U . . .
H9C H 0.760615 0.954059 0.388662 0.080 Uiso 1 1 calc R U . . .
C10 C 0.34606(15) 0.91416(12) 0.24361(12) 0.0425(4) Uani 1 1 d . . . . .
H10A H 0.389432 0.978656 0.263170 0.051 Uiso 1 1 calc R U . . .
H10B H 0.258760 0.920168 0.222568 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3659(2) 0.85184(18) 0.15604(15) 0.0719(6) Uani 1 1 d . . . . .
H11A H 0.331742 0.877995 0.099006 0.108 Uiso 1 1 calc R U . . .
H11B H 0.326021 0.787121 0.138018 0.108 Uiso 1 1 calc R U . . .
H11C H 0.452774 0.850123 0.174507 0.108 Uiso 1 1 calc R U . . .
C12 C 0.19422(12) 0.76778(9) 0.29031(10) 0.0306(3) Uani 1 1 d . . . . .
C13 C 0.08909(12) 0.81047(10) 0.26614(11) 0.0329(3) Uani 1 1 d . . . . .
C14 C -0.00898(12) 0.73763(10) 0.20188(10) 0.0323(3) Uani 1 1 d . . . . .
C15 C 0.04001(12) 0.65209(10) 0.19019(10) 0.0296(3) Uani 1 1 d . . . . .
C16 C 0.08190(14) 0.91414(11) 0.30672(13) 0.0429(4) Uani 1 1 d . . . . .
H16A H 0.024888 0.937400 0.252108 0.051 Uiso 1 1 calc R U . . .
H16B H 0.162501 0.950436 0.330909 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0409(2) 0.93362(15) 0.39124(17) 0.0676(6) Uani 1 1 d . . . . .
H17A H -0.041605 0.902188 0.366478 0.101 Uiso 1 1 calc R U . . .
H17B H 0.042504 1.002443 0.417147 0.101 Uiso 1 1 calc R U . . .
H17C H 0.095283 0.908821 0.444691 0.101 Uiso 1 1 calc R U . . .
C18 C -0.13900(13) 0.75526(11) 0.15800(12) 0.0403(3) Uani 1 1 d . . . . .
H18A H -0.174705 0.722151 0.085671 0.048 Uiso 1 1 calc R U . . .
H18B H -0.141688 0.824362 0.165799 0.048 Uiso 1 1 calc R U . . .
C19 C -0.21611(15) 0.72222(14) 0.20484(14) 0.0525(4) Uani 1 1 d . . . . .
H19A H -0.298565 0.737715 0.173946 0.079 Uiso 1 1 calc R U . . .
H19B H -0.181539 0.754454 0.276562 0.079 Uiso 1 1 calc R U . . .
H19C H -0.217936 0.653190 0.194222 0.079 Uiso 1 1 calc R U . . .
C20 C -0.01025(12) 0.55325(9) 0.13203(10) 0.0292(3) Uani 1 1 d . . . . .
C21 C -0.13065(12) 0.52580(10) 0.06472(11) 0.0338(3) Uani 1 1 d . . . . .
H21 H -0.186805 0.571120 0.057007 0.041 Uiso 1 1 calc R U . . .
C22 C -0.16692(13) 0.43145(10) 0.00936(11) 0.0352(3) Uani 1 1 d . . . . .
H22 H -0.248353 0.411493 -0.037597 0.042 Uiso 1 1 calc R U . . .
C23 C -0.08449(13) 0.36626(10) 0.02249(11) 0.0341(3) Uani 1 1 d . . . . .
H23 H -0.108211 0.301186 -0.015026 0.041 Uiso 1 1 calc R U . . .
C24 C 0.03407(12) 0.39795(9) 0.09185(10) 0.0308(3) Uani 1 1 d . . . . .
C25 C 0.13034(12) 0.33606(10) 0.10904(11) 0.0332(3) Uani 1 1 d . . . . .
C26 C 0.13220(14) 0.23843(11) 0.09329(15) 0.0484(4) Uani 1 1 d D . . . .
C27 C 0.25577(14) 0.22185(11) 0.12746(13) 0.0426(4) Uani 1 1 d . . . . .
C28 C 0.32484(12) 0.30941(10) 0.16316(11) 0.0327(3) Uani 1 1 d . . . . .
C29 C 0.0264(3) 0.16614(19) 0.0680(3) 0.0378(8) Uani 0.638(6) 1 d D . P A 1
H29A H -0.038940 0.199084 0.080854 0.045 Uiso 0.638(6) 1 calc R U P A 1
H29B H 0.052245 0.122340 0.110349 0.045 Uiso 0.638(6) 1 calc R U P A 1
C30 C -0.0199(3) 0.1099(2) -0.0416(2) 0.0485(9) Uani 0.638(6) 1 d D . P A 1
H30A H -0.044686 0.153666 -0.083082 0.073 Uiso 0.638(6) 1 calc R U P A 1
H30B H -0.089253 0.063694 -0.058639 0.073 Uiso 0.638(6) 1 calc R U P A 1
H30C H 0.044569 0.076147 -0.053480 0.073 Uiso 0.638(6) 1 calc R U P A 1
C31 C 0.30447(16) 0.12720(12) 0.12325(16) 0.0567(5) Uani 1 1 d . . . . .
H31A H 0.378334 0.133681 0.184840 0.068 Uiso 1 1 calc R U . . .
H31B H 0.243819 0.079910 0.120995 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3342(3) 0.09100(18) 0.0343(2) 0.0938(8) Uani 1 1 d . . . . .
H32A H 0.260908 0.082658 -0.027017 0.141 Uiso 1 1 calc R U . . .
H32B H 0.365867 0.029734 0.035304 0.141 Uiso 1 1 calc R U . . .
H32C H 0.395183 0.137031 0.036622 0.141 Uiso 1 1 calc R U . . .
C33 C 0.45582(12) 0.33647(9) 0.20962(10) 0.0318(3) Uani 1 1 d . . . . .
C34 C 0.53083(13) 0.38112(10) 0.17923(11) 0.0347(3) Uani 1 1 d . . . . .
C35 C 0.64861(13) 0.39860(10) 0.25559(11) 0.0338(3) Uani 1 1 d . . . . .
C36 C 0.64218(12) 0.36411(10) 0.33099(11) 0.0336(3) Uani 1 1 d . . . . .
C37 C 0.49196(15) 0.40401(13) 0.08139(13) 0.0480(4) Uani 1 1 d . . . . .
H37A H 0.526090 0.470088 0.093750 0.058 Uiso 1 1 calc R U . . .
H37B H 0.402745 0.400801 0.051160 0.058 Uiso 1 1 calc R U . . .
C38 C 0.53171(19) 0.33687(17) 0.00773(14) 0.0645(5) Uani 1 1 d . . . . .
H38A H 0.506165 0.356505 -0.053620 0.097 Uiso 1 1 calc R U . . .
H38B H 0.494569 0.271722 -0.007849 0.097 Uiso 1 1 calc R U . . .
H38C H 0.619935 0.339210 0.037305 0.097 Uiso 1 1 calc R U . . .
C39 C 0.75923(14) 0.44429(12) 0.25423(12) 0.0422(4) Uani 1 1 d . . . . .
H39A H 0.802293 0.494004 0.318284 0.051 Uiso 1 1 calc R U . . .
H39B H 0.733608 0.476013 0.200364 0.051 Uiso 1 1 calc R U . . .
C40 C 0.84622(16) 0.37448(15) 0.23833(15) 0.0562(5) Uani 1 1 d . . . . .
H40A H 0.803492 0.323394 0.176494 0.084 Uiso 1 1 calc R U . . .
H40B H 0.878088 0.347146 0.294648 0.084 Uiso 1 1 calc R U . . .
H40C H 0.913158 0.407869 0.233599 0.084 Uiso 1 1 calc R U . . .
C41 C 0.72569(13) 0.37110(12) 0.43231(11) 0.0402(4) Uani 1 1 d . . . . .
C42 C 0.91791(17) 0.43637(18) 0.56327(15) 0.0676(6) Uani 1 1 d . . . . .
H42A H 0.976885 0.492951 0.583034 0.081 Uiso 1 1 calc R U . . .
H42B H 0.872971 0.449673 0.606242 0.081 Uiso 1 1 calc R U . . .
C43 C 0.9818(2) 0.3550(2) 0.5783(2) 0.0868(8) Uani 1 1 d . . . . .
H43A H 1.024600 0.340675 0.534521 0.130 Uiso 1 1 calc R U . . .
H43B H 0.923934 0.299810 0.562618 0.130 Uiso 1 1 calc R U . . .
H43C H 1.040201 0.369243 0.647989 0.130 Uiso 1 1 calc R U . . .
N1 N 0.39188(10) 0.78825(8) 0.43322(9) 0.0321(3) Uani 1 1 d . . . . .
H1 H 0.369061 0.748652 0.459452 0.039 Uiso 1 1 calc R U . . .
N2 N 0.16247(10) 0.67195(8) 0.24478(8) 0.0301(3) Uani 1 1 d . . . . .
H2 H 0.213517 0.629222 0.249888 0.036 Uiso 1 1 calc R U . . .
N3 N 0.07043(10) 0.48974(8) 0.14567(8) 0.0305(3) Uani 1 1 d . . . . .
N4 N 0.24752(10) 0.37732(8) 0.15189(9) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.270219 0.438967 0.169779 0.037 Uiso 1 1 calc R U . . .
N5 N 0.52476(10) 0.32580(8) 0.30065(9) 0.0335(3) Uani 1 1 d . . . . .
H5 H 0.498324 0.298481 0.335072 0.040 Uiso 1 1 calc R U . . .
O1 O 0.70854(9) 0.85842(8) 0.58264(9) 0.0459(3) Uani 1 1 d . . . . .
O2 O 0.57669(11) 0.77085(12) 0.60550(10) 0.0664(4) Uani 1 1 d . . . . .
O3 O 0.83314(10) 0.41956(10) 0.45884(9) 0.0563(3) Uani 1 1 d . . . . .
O4 O 0.70001(11) 0.33981(10) 0.48917(9) 0.0568(3) Uani 1 1 d . . . . .
C44 C 0.58308(18) 0.64238(14) 0.31713(17) 0.0648(5) Uani 1 1 d . . . . .
H44A H 0.593822 0.708322 0.357901 0.097 Uiso 1 1 calc R U . . .
H44B H 0.575632 0.641938 0.250480 0.097 Uiso 1 1 calc R U . . .
H44C H 0.653169 0.611036 0.348555 0.097 Uiso 1 1 calc R U . . .
C45 C 0.47156(15) 0.59047(11) 0.30868(13) 0.0446(4) Uani 1 1 d . . . . .
C46 C 0.4774(2) 0.55571(15) 0.39354(17) 0.0686(6) Uani 1 1 d . . . . .
H46A H 0.535568 0.509240 0.403845 0.103 Uiso 1 1 calc R U . . .
H46B H 0.397376 0.525404 0.378930 0.103 Uiso 1 1 calc R U . . .
H46C H 0.503217 0.609483 0.453972 0.103 Uiso 1 1 calc R U . . .
O5 O 0.37873(11) 0.57762(9) 0.23383(10) 0.0544(3) Uani 1 1 d . . . . .
C47 C 0.6501(9) 0.0935(10) 0.2109(14) 0.191(6) Uani 0.516(13) 1 d D U P B 1
H47A H 0.622131 0.114921 0.264184 0.286 Uiso 0.516(13) 1 calc R U P B 1
H47B H 0.610462 0.029160 0.170078 0.286 Uiso 0.516(13) 1 calc R U P B 1
H47C H 0.630045 0.137079 0.168991 0.286 Uiso 0.516(13) 1 calc R U P B 1
C48 C 0.7817(10) 0.0925(10) 0.2549(8) 0.130(4) Uani 0.516(13) 1 d D U P B 1
C49 C 0.8396(8) 0.1512(6) 0.3568(5) 0.099(2) Uani 0.516(13) 1 d D U P B 1
H49A H 0.848318 0.218154 0.357815 0.148 Uiso 0.516(13) 1 calc R U P B 1
H49B H 0.919674 0.132153 0.389087 0.148 Uiso 0.516(13) 1 calc R U P B 1
H49C H 0.790243 0.143152 0.392662 0.148 Uiso 0.516(13) 1 calc R U P B 1
O6 O 0.8421(10) 0.0508(11) 0.2156(6) 0.204(6) Uani 0.516(13) 1 d D U P B 1
C47A C 0.6712(8) 0.1313(7) 0.1578(9) 0.137(5) Uani 0.484(13) 1 d D U P B 2
H47D H 0.606829 0.081820 0.143866 0.206 Uiso 0.484(13) 1 calc R U P B 2
H47E H 0.682661 0.127383 0.096685 0.206 Uiso 0.484(13) 1 calc R U P B 2
H47F H 0.648697 0.194126 0.181271 0.206 Uiso 0.484(13) 1 calc R U P B 2
C48A C 0.7831(9) 0.1174(7) 0.2341(9) 0.113(4) Uani 0.484(13) 1 d D U P B 2
C49A C 0.762(2) 0.1313(11) 0.3226(14) 0.208(8) Uani 0.484(13) 1 d D U P B 2
H49D H 0.734838 0.194089 0.338616 0.312 Uiso 0.484(13) 1 calc R U P B 2
H49E H 0.836352 0.127655 0.378253 0.312 Uiso 0.484(13) 1 calc R U P B 2
H49F H 0.698748 0.081774 0.311506 0.312 Uiso 0.484(13) 1 calc R U P B 2
O6A O 0.8634(12) 0.1002(11) 0.2138(13) 0.238(7) Uani 0.484(13) 1 d D U P B 2
C29A C 0.0261(5) 0.1578(4) 0.0125(6) 0.0476(15) Uani 0.362(6) 1 d D . P A 2
H29C H -0.022701 0.180034 -0.045822 0.057 Uiso 0.362(6) 1 calc R U P A 2
H29D H 0.058905 0.099191 -0.010442 0.057 Uiso 0.362(6) 1 calc R U P A 2
C30A C -0.0491(6) 0.1402(4) 0.0673(5) 0.066(2) Uani 0.362(6) 1 d D . P A 2
H30D H -0.117888 0.091660 0.021985 0.099 Uiso 0.362(6) 1 calc R U P A 2
H30E H -0.078866 0.199529 0.090798 0.099 Uiso 0.362(6) 1 calc R U P A 2
H30F H 0.000788 0.118029 0.124415 0.099 Uiso 0.362(6) 1 calc R U P A 2
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O1 C2 C1 111.57(17) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
O1 C3 C4 114.09(13) . . ?
O2 C3 C4 123.76(14) . . ?
O2 C3 O1 122.11(14) . . ?
C5 C4 C3 134.05(13) . . ?
N1 C4 C3 117.79(12) . . ?
N1 C4 C5 108.10(12) . . ?
C4 C5 C6 106.73(12) . . ?
C4 C5 C8 127.19(13) . . ?
C6 C5 C8 126.07(13) . . ?
C5 C6 C10 127.04(13) . . ?
C7 C6 C5 107.62(12) . . ?
C7 C6 C10 125.19(13) . . ?
C6 C7 C12 129.74(13) . . ?
N1 C7 C6 107.91(12) . . ?
N1 C7 C12 122.33(12) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C5 C8 C9 113.25(12) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.0 . . ?
C6 C10 H10B 109.0 . . ?
C6 C10 C11 112.97(14) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 130.04(12) . . ?
N2 C12 C7 122.41(12) . . ?
N2 C12 C13 107.50(12) . . ?
C12 C13 C14 107.60(12) . . ?
C12 C13 C16 125.01(13) . . ?
C14 C13 C16 127.29(13) . . ?
C13 C14 C18 124.07(13) . . ?
C15 C14 C13 106.93(12) . . ?
C15 C14 C18 128.99(13) . . ?
C14 C15 C20 134.21(13) . . ?
N2 C15 C14 107.58(12) . . ?
N2 C15 C20 118.17(12) . . ?
C13 C16 H16A 108.9 . . ?
C13 C16 H16B 108.9 . . ?
C13 C16 C17 113.20(15) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 108.7 . . ?
C14 C18 H18B 108.7 . . ?
C14 C18 C19 114.19(13) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.57(12) . . ?
N3 C20 C15 114.80(12) . . ?
N3 C20 C21 121.59(12) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.81(13) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.84(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.56(13) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 123.32(12) . . ?
N3 C24 C23 122.05(12) . . ?
N3 C24 C25 114.58(12) . . ?
C26 C25 C24 134.23(13) . . ?
N4 C25 C24 118.41(12) . . ?
N4 C25 C26 107.34(12) . . ?
C25 C26 C27 107.27(13) . . ?
C25 C26 C29 125.98(17) . . ?
C25 C26 C29A 126.0(2) . . ?
C27 C26 C29 125.32(16) . . ?
C27 C26 C29A 121.8(2) . . ?
C26 C27 C31 127.42(14) . . ?
C28 C27 C26 107.20(13) . . ?
C28 C27 C31 125.35(14) . . ?
C27 C28 C33 131.60(13) . . ?
N4 C28 C27 107.69(12) . . ?
N4 C28 C33 120.68(12) . . ?
C26 C29 H29A 109.9 . . ?
C26 C29 H29B 109.9 . . ?
C26 C29 C30 109.1(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.0 . . ?
C27 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C27 112.74(18) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 130.68(13) . . ?
N5 C33 C28 121.30(12) . . ?
N5 C33 C34 107.85(12) . . ?
C33 C34 C35 107.74(13) . . ?
C33 C34 C37 125.48(13) . . ?
C35 C34 C37 126.77(13) . . ?
C34 C35 C39 126.19(13) . . ?
C36 C35 C34 106.64(12) . . ?
C36 C35 C39 127.17(13) . . ?
C35 C36 C41 133.91(13) . . ?
N5 C36 C35 108.03(12) . . ?
N5 C36 C41 117.55(12) . . ?
C34 C37 H37A 108.9 . . ?
C34 C37 H37B 108.9 . . ?
C34 C37 C38 113.20(15) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 108.8 . . ?
C35 C39 H39B 108.8 . . ?
C35 C39 C40 113.64(14) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 113.20(13) . . ?
O4 C41 C36 123.84(14) . . ?
O4 C41 O3 122.89(14) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C43 C42 O3 111.3(2) . . ?
O3 C42 H42A 109.4 . . ?
O3 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 H1 125.2 . . ?
C7 N1 C4 109.64(12) . . ?
C7 N1 H1 125.2 . . ?
C12 N2 H2 124.8 . . ?
C15 N2 C12 110.37(11) . . ?
C15 N2 H2 124.8 . . ?
C24 N3 C20 119.14(12) . . ?
C25 N4 C28 110.50(11) . . ?
C25 N4 H4 124.8 . . ?
C28 N4 H4 124.8 . . ?
C33 N5 C36 109.72(12) . . ?
C33 N5 H5 125.1 . . ?
C36 N5 H5 125.1 . . ?
C3 O1 C2 116.28(13) . . ?
C41 O3 C42 115.77(13) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C46 C45 C44 118.29(18) . . ?
O5 C45 C44 120.20(18) . . ?
O5 C45 C46 121.51(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 113.1(9) . . ?
O6 C48 C47 127.6(11) . . ?
O6 C48 C49 119.3(10) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
C49A C48A C47A 105.9(10) . . ?
O6A C48A C47A 118.7(14) . . ?
O6A C48A C49A 135.4(15) . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C26 C29A H29C 110.9 . . ?
C26 C29A H29D 110.9 . . ?
H29C C29A H29D 108.9 . . ?
C30A C29A C26 104.2(5) . . ?
C30A C29A H29C 110.9 . . ?
C30A C29A H29D 110.9 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.495(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.452(2) . ?
C3 C4 1.445(2) . ?
C3 O1 1.3334(17) . ?
C3 O2 1.2086(19) . ?
C4 C5 1.389(2) . ?
C4 N1 1.3775(17) . ?
C5 C6 1.412(2) . ?
C5 C8 1.5056(19) . ?
C6 C7 1.3946(19) . ?
C6 C10 1.502(2) . ?
C7 C12 1.4635(19) . ?
C7 N1 1.3563(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3834(19) . ?
C12 N2 1.3701(17) . ?
C13 C14 1.426(2) . ?
C13 C16 1.502(2) . ?
C14 C15 1.3909(19) . ?
C14 C18 1.5048(19) . ?
C15 C20 1.4662(19) . ?
C15 N2 1.3696(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3934(19) . ?
C20 N3 1.3490(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 C25 1.4669(19) . ?
C24 N3 1.3455(18) . ?
C25 C26 1.389(2) . ?
C25 N4 1.3645(17) . ?
C26 C27 1.426(2) . ?
C26 C29 1.514(3) . ?
C26 C29A 1.594(6) . ?
C27 C28 1.380(2) . ?
C27 C31 1.507(2) . ?
C28 C33 1.4629(19) . ?
C28 N4 1.3690(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.394(2) . ?
C33 N5 1.3567(18) . ?
C34 C35 1.410(2) . ?
C34 C37 1.502(2) . ?
C35 C36 1.394(2) . ?
C35 C39 1.504(2) . ?
C36 C41 1.448(2) . ?
C36 N5 1.3749(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.525(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.3365(18) . ?
C41 O4 1.2116(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.445(4) . ?
C42 O3 1.466(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.489(2) . ?
C45 C46 1.482(3) . ?
C45 O5 1.214(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.469(11) . ?
C48 C49 1.443(11) . ?
C48 O6 1.197(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C47A C48A 1.454(11) . ?
C48A C49A 1.436(13) . ?
C48A O6A 1.144(12) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.515(9) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O4 0.88 2.00 2.8781(16) 174.2 2_666 yes
N5 H5 O2 0.88 1.94 2.8184(17) 172.5 2_666 yes
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 O1 C3 78.9(2) . . . . ?
C3 C4 C5 C6 176.60(15) . . . . ?
C3 C4 C5 C8 -3.4(2) . . . . ?
C3 C4 N1 C7 -177.02(12) . . . . ?
C4 C3 O1 C2 -174.58(14) . . . . ?
C4 C5 C6 C7 -0.01(15) . . . . ?
C4 C5 C6 C10 -175.76(13) . . . . ?
C4 C5 C8 C9 84.01(19) . . . . ?
C5 C4 N1 C7 0.41(15) . . . . ?
C5 C6 C7 C12 -178.84(13) . . . . ?
C5 C6 C7 N1 0.26(15) . . . . ?
C5 C6 C10 C11 87.9(2) . . . . ?
C6 C5 C8 C9 -96.02(18) . . . . ?
C6 C7 C12 C13 -60.9(2) . . . . ?
C6 C7 C12 N2 116.33(16) . . . . ?
C6 C7 N1 C4 -0.41(15) . . . . ?
C7 C6 C10 C11 -87.19(19) . . . . ?
C7 C12 C13 C14 176.20(14) . . . . ?
C7 C12 C13 C16 -7.3(2) . . . . ?
C7 C12 N2 C15 -176.44(12) . . . . ?
C8 C5 C6 C7 -179.98(12) . . . . ?
C8 C5 C6 C10 4.3(2) . . . . ?
C10 C6 C7 C12 -3.0(2) . . . . ?
C10 C6 C7 N1 176.11(13) . . . . ?
C12 C7 N1 C4 178.76(12) . . . . ?
C12 C13 C14 C15 0.87(16) . . . . ?
C12 C13 C14 C18 -179.34(13) . . . . ?
C12 C13 C16 C17 -99.74(19) . . . . ?
C13 C12 N2 C15 1.31(15) . . . . ?
C13 C14 C15 C20 -177.42(14) . . . . ?
C13 C14 C15 N2 -0.07(15) . . . . ?
C13 C14 C18 C19 -106.58(17) . . . . ?
C14 C13 C16 C17 76.1(2) . . . . ?
C14 C15 C20 C21 4.9(2) . . . . ?
C14 C15 C20 N3 -177.35(14) . . . . ?
C14 C15 N2 C12 -0.76(15) . . . . ?
C15 C14 C18 C19 73.2(2) . . . . ?
C15 C20 C21 C22 176.20(12) . . . . ?
C15 C20 N3 C24 -176.77(11) . . . . ?
C16 C13 C14 C15 -175.57(14) . . . . ?
C16 C13 C14 C18 4.2(2) . . . . ?
C18 C14 C15 C20 2.8(3) . . . . ?
C18 C14 C15 N2 -179.86(14) . . . . ?
C20 C15 N2 C12 177.08(11) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C21 C20 N3 C24 1.02(19) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 -177.36(13) . . . . ?
C22 C23 C24 N3 -0.3(2) . . . . ?
C23 C24 C25 C26 -23.1(3) . . . . ?
C23 C24 C25 N4 158.65(13) . . . . ?
C23 C24 N3 C20 -0.1(2) . . . . ?
C24 C25 C26 C27 -178.97(16) . . . . ?
C24 C25 C26 C29 -12.1(3) . . . . ?
C24 C25 C26 C29A 25.7(4) . . . . ?
C24 C25 N4 C28 179.40(12) . . . . ?
C25 C24 N3 C20 177.12(12) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C25 C26 C27 C31 -177.85(18) . . . . ?
C25 C26 C29 C30 106.1(3) . . . . ?
C25 C26 C29A C30A -91.0(5) . . . . ?
C26 C25 N4 C28 0.74(17) . . . . ?
C26 C27 C28 C33 177.95(16) . . . . ?
C26 C27 C28 N4 0.16(19) . . . . ?
C26 C27 C31 C32 96.7(2) . . . . ?
C27 C26 C29 C30 -89.3(3) . . . . ?
C27 C26 C29A C30A 117.0(3) . . . . ?
C27 C28 C33 C34 118.4(2) . . . . ?
C27 C28 C33 N5 -66.8(2) . . . . ?
C27 C28 N4 C25 -0.57(17) . . . . ?
C28 C27 C31 C32 -81.1(2) . . . . ?
C28 C33 C34 C35 174.69(14) . . . . ?
C28 C33 C34 C37 -6.5(2) . . . . ?
C28 C33 N5 C36 -174.67(12) . . . . ?
C29 C26 C27 C28 -166.7(2) . . . . ?
C29 C26 C27 C31 15.2(3) . . . . ?
C31 C27 C28 C33 -3.9(3) . . . . ?
C31 C27 C28 N4 178.35(16) . . . . ?
C33 C28 N4 C25 -178.64(13) . . . . ?
C33 C34 C35 C36 -0.11(16) . . . . ?
C33 C34 C35 C39 179.03(14) . . . . ?
C33 C34 C37 C38 -104.37(18) . . . . ?
C34 C33 N5 C36 1.19(15) . . . . ?
C34 C35 C36 C41 -170.54(16) . . . . ?
C34 C35 C36 N5 0.83(16) . . . . ?
C34 C35 C39 C40 -106.18(17) . . . . ?
C35 C34 C37 C38 74.2(2) . . . . ?
C35 C36 C41 O3 -1.5(3) . . . . ?
C35 C36 C41 O4 175.60(17) . . . . ?
C35 C36 N5 C33 -1.27(16) . . . . ?
C36 C35 C39 C40 72.8(2) . . . . ?
C36 C41 O3 C42 174.79(16) . . . . ?
C37 C34 C35 C36 -178.89(15) . . . . ?
C37 C34 C35 C39 0.3(2) . . . . ?
C39 C35 C36 C41 10.3(3) . . . . ?
C39 C35 C36 N5 -178.30(14) . . . . ?
C41 C36 N5 C33 171.73(13) . . . . ?
C43 C42 O3 C41 83.0(2) . . . . ?
N1 C4 C5 C6 -0.24(15) . . . . ?
N1 C4 C5 C8 179.73(12) . . . . ?
N1 C7 C12 C13 120.15(17) . . . . ?
N1 C7 C12 N2 -62.65(18) . . . . ?
N2 C12 C13 C14 -1.32(15) . . . . ?
N2 C12 C13 C16 175.22(13) . . . . ?
N2 C15 C20 C21 -172.23(12) . . . . ?
N2 C15 C20 N3 5.52(17) . . . . ?
N3 C20 C21 C22 -1.4(2) . . . . ?
N3 C24 C25 C26 159.64(18) . . . . ?
N3 C24 C25 N4 -18.57(18) . . . . ?
N4 C25 C26 C27 -0.62(19) . . . . ?
N4 C25 C26 C29 166.2(2) . . . . ?
N4 C25 C26 C29A -155.9(4) . . . . ?
N4 C28 C33 C34 -64.0(2) . . . . ?
N4 C28 C33 N5 110.76(15) . . . . ?
N5 C33 C34 C35 -0.65(16) . . . . ?
N5 C33 C34 C37 178.14(14) . . . . ?
N5 C36 C41 O3 -172.27(13) . . . . ?
N5 C36 C41 O4 4.9(2) . . . . ?
O1 C3 C4 C5 -5.9(2) . . . . ?
O1 C3 C4 N1 170.68(12) . . . . ?
O2 C3 C4 C5 176.37(17) . . . . ?
O2 C3 C4 N1 -7.0(2) . . . . ?
O2 C3 O1 C2 3.2(2) . . . . ?
O4 C41 O3 C42 -2.4(3) . . . . ?
C29A C26 C27 C28 156.8(4) . . . . ?
C29A C26 C27 C31 -21.3(4) . . . . ?
