#------------------------------------------------------------------------------
#$Date: 2023-10-25 04:31:49 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247575.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_7247575
loop_
_publ_author_name
'Xu, Rong-Yao'
'Liu, Xiu'
'Sun, Guang'
'Zhang, Zhi-Yuan'
'Dong, Ming'
'Zhao, Liya'
'Zhang, Si-Miao'
'Wang, Xi-Yang'
'Zhang, Hong-Xu'
'Yang, Shang-Jie'
'Wang, Xiuguang'
'Li, Bin'
'Li, Jian'
'Li, Chunju'
_publ_section_title
;
 Efficient macrocyclization facilitated by skeleton preorganization
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              30269
_journal_page_last               30272
_journal_paper_doi               10.1039/D3RA05671F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         '2(C34 H28 N2 O4), 0.125[]'
_chemical_formula_sum            'C68 H56 N4 O8'
_chemical_formula_weight         1057.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-10 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.958(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9126(9)
_cell_length_b                   18.7706(7)
_cell_length_c                   24.7876(8)
_cell_measurement_reflns_used    8759
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.49
_cell_measurement_theta_min      2.73
_cell_volume                     14792.7(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46774
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        59.138
_diffrn_reflns_theta_max         59.138
_diffrn_reflns_theta_min         2.734
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.7839.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00029(7)
_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   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1283
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3731
_refine_ls_wR_factor_ref         0.4018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5607
_reflns_number_total             10546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra05671f2.cif
_cod_data_source_block           zzy10111_0m_sq
_cod_database_code               7247575
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N2, C33
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C01Q(H01Q), C21(H21), C14(H14), C10(H10), C32(H32), C7(H7),
 C18(H18), C30(H30), C13(H13), C25(H25), C33(H33), C31(H31), C53(H53), C36(H36),
  C56(H56), C50(H50), C64(H64), C51(H51), C47(H47), C55(H55), C40(H40),
 C61(H61), C58(H58), C44(H44), C43(H43), C57(H57)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C34(H34A,H34B,H34C), C67(H67A,H67B,H67C), C41(H41A,H41B,H41C), C66(H66A,H66B,
 H66C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O2 O 0.36080(15) -0.0390(3) 0.5348(2) 0.0885(15) Uani 1 1 d . . . . .
O1 O 0.29345(15) -0.1339(3) 0.6864(2) 0.0880(14) Uani 1 1 d . . . . .
O3 O 0.3119(2) 0.3398(4) 0.2123(2) 0.129(2) Uani 1 1 d . . . . .
O4 O 0.3157(2) 0.5925(4) 0.2490(3) 0.128(2) Uani 1 1 d . . . . .
N1 N 0.30705(19) 0.2127(4) 0.4459(2) 0.0810(16) Uani 1 1 d . . . . .
C29 C 0.3240(2) 0.2613(4) 0.4885(3) 0.0760(19) Uani 1 1 d . . . . .
C11 C 0.2967(2) 0.1403(5) 0.4511(3) 0.079(2) Uani 1 1 d . . . . .
C5 C 0.3273(2) -0.0493(4) 0.5651(3) 0.0738(18) Uani 1 1 d . . . . .
C6 C 0.2899(2) -0.0173(4) 0.5435(3) 0.0775(19) Uani 1 1 d . . . . .
C15 C 0.2754(2) 0.1771(5) 0.3653(3) 0.082(2) Uani 1 1 d . . . . .
C4 C 0.2937(2) -0.0959(4) 0.6400(3) 0.0786(19) Uani 1 1 d . . . . .
C19 C 0.2610(2) 0.1881(5) 0.3093(3) 0.087(2) Uani 1 1 d . . . . .
H19 H 0.248153 0.150647 0.288072 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3287(2) -0.0896(4) 0.6111(3) 0.0737(18) Uani 1 1 d . . . . .
H3 H 0.353965 -0.113478 0.623421 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.2989(2) 0.3030(5) 0.3706(3) 0.088(2) Uani 1 1 d . . . . .
H01Q H 0.311056 0.341407 0.391371 0.106 Uiso 1 1 calc R U . . .
C22 C 0.2913(2) 0.5145(5) 0.3118(3) 0.092(2) Uani 1 1 d . . . . .
C21 C 0.2840(2) 0.4436(4) 0.3254(3) 0.0769(19) Uani 1 1 d . . . . .
H21 H 0.274470 0.434422 0.360001 0.092 Uiso 1 1 calc R U . . .
N2 N 0.3567(3) 0.3543(4) 0.5673(3) 0.111(2) Uani 1 1 d . U . . .
C14 C 0.2671(2) 0.0034(5) 0.4445(3) 0.090(2) Uani 1 1 d . . . . .
H14 H 0.257260 -0.044321 0.442723 0.108 Uiso 1 1 calc R U . . .
C17 C 0.2855(2) 0.3122(5) 0.3162(3) 0.082(2) Uani 1 1 d . . . . .
C10 C 0.3026(2) 0.0966(4) 0.4982(3) 0.0732(18) Uani 1 1 d . . . . .
H10 H 0.316866 0.113228 0.530995 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3604(2) 0.2450(4) 0.5167(3) 0.082(2) Uani 1 1 d . . . . .
H32 H 0.375354 0.202866 0.509102 0.098 Uiso 1 1 calc R U . . .
C7 C 0.2535(3) -0.0300(5) 0.5715(3) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.227311 -0.011886 0.556107 0.107 Uiso 1 1 calc R U . . .
C2 C 0.3971(2) -0.0804(5) 0.5495(4) 0.095(2) Uani 1 1 d . . . . .
H2A H 0.414748 -0.082077 0.519076 0.142 Uiso 1 1 calc R U . . .
H2B H 0.388621 -0.128876 0.558470 0.142 Uiso 1 1 calc R U . . .
H2C H 0.412918 -0.058931 0.580965 0.142 Uiso 1 1 calc R U . . .
C12 C 0.2774(2) 0.1170(5) 0.4018(3) 0.082(2) Uani 1 1 d . . . . .
C18 C 0.2665(3) 0.2552(6) 0.2874(3) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.256697 0.262766 0.250559 0.111 Uiso 1 1 calc R U . . .
C16 C 0.2939(2) 0.2344(5) 0.3947(3) 0.0784(19) Uani 1 1 d . . . . .
C9 C 0.2864(2) 0.0294(5) 0.4931(3) 0.081(2) Uani 1 1 d . . . . .
C20 C 0.2896(2) 0.3860(5) 0.2923(3) 0.093(2) Uani 1 1 d . . . . .
C8 C 0.2538(2) -0.0664(4) 0.6186(3) 0.084(2) Uani 1 1 d . . . . .
C26 C 0.3032(3) 0.3982(6) 0.2423(3) 0.102(3) Uani 1 1 d . . . . .
C23 C 0.2842(2) 0.5727(5) 0.3492(3) 0.084(2) Uani 1 1 d . . . . .
H23A H 0.281604 0.617473 0.328134 0.101 Uiso 1 1 calc R U . . .
H23B H 0.309459 0.577048 0.375106 0.101 Uiso 1 1 calc R U . . .
C24 C 0.3065(2) 0.5233(6) 0.2603(4) 0.096(3) Uani 1 1 d . . . . .
C30 C 0.3029(3) 0.3216(5) 0.4987(3) 0.090(2) Uani 1 1 d . . . . .
H30 H 0.276471 0.331596 0.479600 0.108 Uiso 1 1 calc R U . . .
C13 C 0.2621(3) 0.0461(5) 0.3986(3) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.248583 0.028110 0.365778 0.107 Uiso 1 1 calc R U . . .
C1 C 0.3328(2) -0.1607(5) 0.7082(3) 0.095(2) Uani 1 1 d . . . . .
H1A H 0.341290 -0.200233 0.685788 0.143 Uiso 1 1 calc R U . . .
H1B H 0.330297 -0.177691 0.745212 0.143 Uiso 1 1 calc R U . . .
H1C H 0.353888 -0.122780 0.708803 0.143 Uiso 1 1 calc R U . . .
C25 C 0.3138(3) 0.4691(6) 0.2286(4) 0.102(2) Uani 1 1 d . U . . .
H25 H 0.326476 0.477591 0.195903 0.122 Uiso 1 1 calc R U . . .
C33 C 0.3762(3) 0.2931(5) 0.5587(4) 0.105(2) Uani 1 1 d . U . . .
H33 H 0.401083 0.281150 0.580711 0.126 Uiso 1 1 calc R U . . .
C31 C 0.3197(4) 0.3667(6) 0.5357(4) 0.109(3) Uani 1 1 d . . . . .
H31 H 0.305344 0.410260 0.540719 0.131 Uiso 1 1 calc R U . . .
C27 C 0.3359(4) 0.6026(7) 0.1977(5) 0.142(4) Uani 1 1 d . . . . .
H27A H 0.315410 0.592926 0.166835 0.213 Uiso 1 1 calc R U . . .
H27B H 0.359740 0.569819 0.196849 0.213 Uiso 1 1 calc R U . . .
H27C H 0.345956 0.651816 0.195621 0.213 Uiso 1 1 calc R U . . .
C28 C 0.3235(6) 0.3503(10) 0.1573(6) 0.192(6) Uani 1 1 d . U . . .
H28A H 0.302527 0.380671 0.137367 0.289 Uiso 1 1 calc R U . . .
H28B H 0.324553 0.304015 0.139132 0.289 Uiso 1 1 calc R U . . .
H28C H 0.351159 0.373104 0.158418 0.289 Uiso 1 1 calc R U . . .
O8 O 0.58739(15) 0.1531(3) 0.17023(19) 0.0908(15) Uani 1 1 d . . . . .
O6 O 0.35232(16) 0.1571(3) 0.6223(2) 0.0930(16) Uani 1 1 d . . . . .
O5 O 0.35418(16) -0.0071(4) 0.7734(2) 0.0996(17) Uani 1 1 d . . . . .
O7 O 0.5572(2) 0.3177(3) 0.3135(3) 0.114(2) Uani 1 1 d . . . . .
N4 N 0.45964(16) 0.1147(3) 0.4673(2) 0.0740(15) Uani 1 1 d . . . . .
C49 C 0.4902(2) 0.1575(4) 0.4444(3) 0.0737(19) Uani 1 1 d . . . . .
C48 C 0.5060(2) 0.2066(4) 0.4834(3) 0.082(2) Uani 1 1 d . . . . .
C37 C 0.4160(2) 0.0172(4) 0.7321(3) 0.079(2) Uani 1 1 d . . . . .
C38 C 0.4145(2) 0.0985(4) 0.6553(3) 0.0756(18) Uani 1 1 d . . . . .
N3 N 0.4096(2) -0.0718(4) 0.3936(3) 0.0855(17) Uani 1 1 d . . . . .
C46 C 0.4573(2) 0.1340(4) 0.5217(3) 0.0770(19) Uani 1 1 d . . . . .
C45 C 0.4845(2) 0.1936(4) 0.5331(3) 0.083(2) Uani 1 1 d . . . . .
C39 C 0.3726(2) 0.1108(4) 0.6596(3) 0.082(2) Uani 1 1 d . . . . .
C42 C 0.4383(2) 0.1335(4) 0.6133(3) 0.079(2) Uani 1 1 d . . . . .
C52 C 0.5334(2) 0.2017(4) 0.3794(3) 0.082(2) Uani 1 1 d . . . . .
C63 C 0.5617(2) 0.1116(4) 0.2501(3) 0.0755(18) Uani 1 1 d . . . . .
C62 C 0.5736(2) 0.1679(5) 0.2194(3) 0.0846(19) Uani 1 1 d . U . . .
C53 C 0.50254(19) 0.1558(4) 0.3940(3) 0.0771(19) Uani 1 1 d . . . . .
H53 H 0.490017 0.122865 0.368296 0.093 Uiso 1 1 calc R U . . .
C35 C 0.3728(2) 0.0291(4) 0.7332(3) 0.0787(19) Uani 1 1 d . . . . .
C36 C 0.4356(2) 0.0545(4) 0.6930(3) 0.083(2) Uani 1 1 d . . . . .
H36 H 0.465160 0.049520 0.692263 0.100 Uiso 1 1 calc R U . . .
C56 C 0.4685(2) 0.0002(4) 0.4241(3) 0.081(2) Uani 1 1 d . . . . .
H56 H 0.498169 0.005395 0.428834 0.097 Uiso 1 1 calc R U . . .
C50 C 0.5367(3) 0.2545(4) 0.4693(4) 0.091(2) Uani 1 1 d . . . . .
H50 H 0.548288 0.288690 0.494624 0.109 Uiso 1 1 calc R U . . .
C64 C 0.5501(2) 0.1259(5) 0.3028(3) 0.0780(19) Uani 1 1 d . . . . .
H64 H 0.543172 0.086883 0.324836 0.094 Uiso 1 1 calc R U . . .
C51 C 0.5498(2) 0.2509(4) 0.4182(3) 0.083(2) Uani 1 1 d . . . . .
H51 H 0.570788 0.283246 0.408656 0.099 Uiso 1 1 calc R U . . .
C54 C 0.4416(2) 0.0528(4) 0.4424(3) 0.080(2) Uani 1 1 d . . . . .
C47 C 0.4331(2) 0.1069(4) 0.5593(3) 0.0734(18) Uani 1 1 d . . . . .
H47 H 0.413037 0.070711 0.549662 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4503(2) -0.0589(5) 0.3991(3) 0.087(2) Uani 1 1 d . . . . .
H55 H 0.468445 -0.092862 0.384854 0.105 Uiso 1 1 calc R U . . .
C59 C 0.5482(2) 0.1941(4) 0.3239(3) 0.0780(19) Uani 1 1 d . . . . .
C65 C 0.5618(2) 0.0349(4) 0.2295(3) 0.084(2) Uani 1 1 d . . . . .
H65A H 0.532263 0.019161 0.221684 0.101 Uiso 1 1 calc R U . . .
H65B H 0.575241 0.033962 0.195027 0.101 Uiso 1 1 calc R U . . .
C40 C 0.3510(2) 0.0751(5) 0.6992(3) 0.084(2) Uani 1 1 d . . . . .
H40 H 0.321860 0.083151 0.701885 0.101 Uiso 1 1 calc R U . . .
C60 C 0.5594(2) 0.2493(5) 0.2901(3) 0.089(2) Uani 1 1 d . . . . .
C61 C 0.5726(2) 0.2380(5) 0.2414(3) 0.090(2) Uani 1 1 d . U . . .
H61 H 0.581454 0.277146 0.221009 0.108 Uiso 1 1 calc R U . . .
C58 C 0.3991(2) 0.0409(5) 0.4370(3) 0.086(2) Uani 1 1 d . . . . .
H58 H 0.380162 0.074206 0.450476 0.103 Uiso 1 1 calc R U . . .
C44 C 0.4870(3) 0.2239(5) 0.5838(4) 0.101(3) Uani 1 1 d . . . . .
H44 H 0.503361 0.265456 0.591926 0.121 Uiso 1 1 calc R U . . .
C43 C 0.4644(3) 0.1911(5) 0.6229(3) 0.099(3) Uani 1 1 d . . . . .
H43 H 0.467315 0.209973 0.658599 0.119 Uiso 1 1 calc R U . . .
C57 C 0.3843(3) -0.0218(6) 0.4111(4) 0.101(3) Uani 1 1 d . . . . .
H57 H 0.354773 -0.028979 0.405700 0.121 Uiso 1 1 calc R U . . .
C34 C 0.3100(2) 0.0018(7) 0.7781(4) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.294672 -0.002493 0.742237 0.175 Uiso 1 1 calc R U . . .
H34B H 0.304833 0.048918 0.793194 0.175 Uiso 1 1 calc R U . . .
H34C H 0.300205 -0.035063 0.802094 0.175 Uiso 1 1 calc R U . . .
C67 C 0.6013(3) 0.2132(5) 0.1394(3) 0.099(3) Uani 1 1 d . . . . .
H67A H 0.604708 0.198047 0.102185 0.149 Uiso 1 1 calc R U . . .
H67B H 0.628221 0.230781 0.156224 0.149 Uiso 1 1 calc R U . . .
H67C H 0.580267 0.251331 0.138930 0.149 Uiso 1 1 calc R U . . .
C41 C 0.3110(3) 0.1783(6) 0.6308(4) 0.110(3) Uani 1 1 d . . . . .
H41A H 0.297485 0.198879 0.597405 0.165 Uiso 1 1 calc R U . . .
H41B H 0.311891 0.213919 0.659812 0.165 Uiso 1 1 calc R U . . .
H41C H 0.294883 0.136767 0.641216 0.165 Uiso 1 1 calc R U . . .
C66 C 0.5655(6) 0.3790(6) 0.2791(6) 0.169(6) Uani 1 1 d . . . . .
H66A H 0.543870 0.381384 0.248569 0.253 Uiso 1 1 calc R U . . .
H66B H 0.593222 0.373536 0.265289 0.253 Uiso 1 1 calc R U . . .
H66C H 0.565010 0.422953 0.300339 0.253 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 0.0181 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
C5 O2 C2 116.2(6) . . ?
C4 O1 C1 116.2(5) . . ?
C26 O3 C28 118.8(10) . . ?
C24 O4 C27 114.4(8) . . ?
C11 N1 C29 127.6(6) . . ?
C16 N1 C29 123.3(7) . . ?
C16 N1 C11 108.7(7) . . ?
C32 C29 N1 118.9(7) . . ?
C32 C29 C30 121.1(8) . . ?
C30 C29 N1 120.0(7) . . ?
N1 C11 C10 128.1(7) . . ?
C12 C11 N1 108.1(7) . . ?
C12 C11 C10 123.7(8) . . ?
O2 C5 C6 114.2(6) . . ?
C3 C5 O2 124.4(6) . . ?
C3 C5 C6 121.4(6) . . ?
C5 C6 C7 116.6(6) . . ?
C5 C6 C9 124.0(6) . . ?
C7 C6 C9 119.4(6) . . ?
C19 C15 C12 135.1(9) . . ?
C16 C15 C19 118.5(8) . . ?
C16 C15 C12 106.4(7) . . ?
O1 C4 C3 123.3(6) . . ?
O1 C4 C8 116.3(6) . . ?
C3 C4 C8 120.2(7) . . ?
C15 C19 H19 121.1 . . ?
C18 C19 C15 117.8(8) . . ?
C18 C19 H19 121.1 . . ?
C5 C3 C4 120.7(6) . . ?
C5 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C17 C01Q H01Q 120.6 . . ?
C17 C01Q C16 118.7(8) . . ?
C16 C01Q H01Q 120.6 . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 C24 113.9(9) . . ?
C24 C22 C23 124.7(9) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 C22 124.8(7) . . ?
C20 C21 H21 117.6 . . ?
C33 N2 C31 116.4(8) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C9 121.2(9) . . ?
C01Q C17 C18 119.0(8) . . ?
C01Q C17 C20 117.5(8) . . ?
C18 C17 C20 123.4(7) . . ?
C11 C10 H10 122.1 . . ?
C9 C10 C11 115.8(7) . . ?
C9 C10 H10 122.1 . . ?
C29 C32 H32 121.0 . . ?
C29 C32 C33 118.0(8) . . ?
C33 C32 H32 121.0 . . ?
C6 C7 H7 118.0 . . ?
C8 C7 C6 123.9(7) . . ?
C8 C7 H7 118.0 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C12 C15 107.2(8) . . ?
C11 C12 C13 117.9(7) . . ?
C13 C12 C15 134.8(8) . . ?
C19 C18 C17 124.0(7) . . ?
C19 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N1 C16 C15 109.6(7) . . ?
N1 C16 C01Q 128.4(8) . . ?
C15 C16 C01Q 121.9(7) . . ?
C14 C9 C6 120.3(8) . . ?
C10 C9 C6 117.2(7) . . ?
C10 C9 C14 122.5(7) . . ?
C21 C20 C17 117.7(6) . . ?
C26 C20 C21 118.4(9) . . ?
C26 C20 C17 123.4(9) . . ?
C4 C8 C23 119.9(7) . 7_556 ?
C7 C8 C4 116.9(7) . . ?
C7 C8 C23 123.1(7) . 7_556 ?
O3 C26 C20 117.0(9) . . ?
O3 C26 C25 123.9(8) . . ?
C20 C26 C25 118.2(9) . . ?
C22 C23 C8 116.9(7) . 7_556 ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
C8 C23 H23A 108.1 7_556 . ?
C8 C23 H23B 108.1 7_556 . ?
H23A C23 H23B 107.3 . . ?
O4 C24 C22 113.0(9) . . ?
C25 C24 O4 124.1(8) . . ?
C25 C24 C22 122.7(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(8) . . ?
C31 C30 H30 120.4 . . ?
C14 C13 C12 118.8(8) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.5(8) . . ?
C24 C25 H25 119.2 . . ?
N2 C33 C32 121.1(9) . . ?
N2 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
N2 C31 H31 118.0 . . ?
C30 C31 N2 124.0(9) . . ?
C30 C31 H31 118.0 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 O8 C67 116.7(7) . . ?
C39 O6 C41 117.7(6) . . ?
C35 O5 C34 119.2(6) . . ?
C60 O7 C66 117.0(7) . . ?
C49 N4 C54 124.0(6) . . ?
C46 N4 C49 109.4(6) . . ?
C46 N4 C54 125.3(6) . . ?
C48 C49 N4 108.5(6) . . ?
C53 C49 N4 128.7(7) . . ?
C53 C49 C48 122.8(7) . . ?
C49 C48 C45 107.4(7) . . ?
C50 C48 C49 118.1(7) . . ?
C50 C48 C45 134.6(8) . . ?
C35 C37 C65 120.3(6) . 5_656 ?
C36 C37 C35 116.0(7) . . ?
C36 C37 C65 123.7(7) . 5_656 ?
C39 C38 C42 122.6(7) . . ?
C39 C38 C36 118.1(7) . . ?
C36 C38 C42 119.2(7) . . ?
C55 N3 C57 117.0(7) . . ?
N4 C46 C45 108.0(6) . . ?
C47 C46 N4 130.0(7) . . ?
C47 C46 C45 122.0(7) . . ?
C46 C45 C48 106.5(7) . . ?
C44 C45 C48 134.0(8) . . ?
C44 C45 C46 119.4(7) . . ?
O6 C39 C40 122.2(6) . . ?
C38 C39 O6 117.2(6) . . ?
C38 C39 C40 120.6(7) . . ?
C47 C42 C38 118.3(7) . . ?
C43 C42 C38 124.4(7) . . ?
C43 C42 C47 117.3(7) . . ?
C53 C52 C51 117.5(7) . . ?
C53 C52 C59 118.0(7) . . ?
C51 C52 C59 124.4(7) . . ?
C62 C63 C64 118.2(7) . . ?
C62 C63 C65 122.1(7) . . ?
C64 C63 C65 119.7(6) . . ?
O8 C62 C63 117.7(8) . . ?
O8 C62 C61 123.5(7) . . ?
C63 C62 C61 118.8(7) . . ?
C49 C53 C52 120.2(7) . . ?
C49 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
O5 C35 C37 115.0(7) . . ?
C40 C35 O5 122.1(7) . . ?
C40 C35 C37 122.9(7) . . ?
C37 C36 H36 118.2 . . ?
C38 C36 C37 123.6(7) . . ?
C38 C36 H36 118.2 . . ?
C54 C56 H56 121.1 . . ?
C55 C56 H56 121.1 . . ?
C55 C56 C54 117.8(7) . . ?
C48 C50 H50 120.8 . . ?
C51 C50 C48 118.5(8) . . ?
C51 C50 H50 120.8 . . ?
C63 C64 H64 118.5 . . ?
C59 C64 C63 123.1(7) . . ?
C59 C64 H64 118.5 . . ?
C52 C51 H51 118.5 . . ?
C50 C51 C52 122.9(7) . . ?
C50 C51 H51 118.5 . . ?
C56 C54 N4 118.7(6) . . ?
C58 C54 N4 122.6(7) . . ?
C58 C54 C56 118.7(8) . . ?
C46 C47 C42 119.1(7) . . ?
C46 C47 H47 120.5 . . ?
C42 C47 H47 120.5 . . ?
N3 C55 C56 124.8(8) . . ?
N3 C55 H55 117.6 . . ?
C56 C55 H55 117.6 . . ?
C64 C59 C52 117.4(6) . . ?
C64 C59 C60 116.0(7) . . ?
C60 C59 C52 126.6(8) . . ?
C37 C65 C63 114.7(6) 5_656 . ?
C37 C65 H65A 108.6 5_656 . ?
C37 C65 H65B 108.6 5_656 . ?
C63 C65 H65A 108.6 . . ?
C63 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C39 C40 H40 120.7 . . ?
C35 C40 C39 118.6(7) . . ?
C35 C40 H40 120.7 . . ?
C59 C60 O7 113.8(6) . . ?
C61 C60 O7 123.3(7) . . ?
C61 C60 C59 122.8(9) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 C62 121.0(7) . . ?
C60 C61 H61 119.5 . . ?
C54 C58 H58 120.9 . . ?
C54 C58 C57 118.2(8) . . ?
C57 C58 H58 120.9 . . ?
C45 C44 H44 121.4 . . ?
C45 C44 C43 117.2(9) . . ?
C43 C44 H44 121.4 . . ?
C42 C43 C44 124.6(8) . . ?
C42 C43 H43 117.7 . . ?
C44 C43 H43 117.7 . . ?
N3 C57 C58 123.4(7) . . ?
N3 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
O2 C5 1.371(8) . ?
O2 C2 1.414(9) . ?
O1 C4 1.355(9) . ?
O1 C1 1.415(9) . ?
O3 C26 1.366(12) . ?
O3 C28 1.456(14) . ?
O4 C24 1.366(12) . ?
O4 C27 1.489(11) . ?
N1 C29 1.463(10) . ?
N1 C11 1.405(10) . ?
N1 C16 1.363(9) . ?
C29 C32 1.340(10) . ?
C29 C30 1.352(11) . ?
C11 C10 1.424(10) . ?
C11 C12 1.393(11) . ?
C5 C6 1.402(10) . ?
C5 C3 1.365(10) . ?
C6 C7 1.424(11) . ?
C6 C9 1.522(11) . ?
C15 C19 1.439(11) . ?
C15 C12 1.443(11) . ?
C15 C16 1.400(12) . ?
C4 C3 1.383(10) . ?
C4 C8 1.445(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(12) . ?
C3 H3 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C17 1.390(11) . ?
C01Q C16 1.434(12) . ?
C22 C21 1.397(12) . ?
C22 C23 1.462(12) . ?
C22 C24 1.415(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(12) . ?
N2 C33 1.333(13) . ?
N2 C31 1.379(13) . ?
C14 H14 0.9500 . ?
C14 C9 1.392(11) . ?
C14 C13 1.389(11) . ?
C17 C18 1.394(12) . ?
C17 C20 1.517(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.437(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C13 1.418(12) . ?
C18 H18 0.9500 . ?
C20 C26 1.369(11) . ?
C8 C23 1.513(11) 7_556 ?
C26 C25 1.420(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.319(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.326(13) . ?
C13 H13 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O8 C62 1.360(9) . ?
O8 C67 1.454(10) . ?
O6 C39 1.385(9) . ?
O6 C41 1.411(9) . ?
O5 C35 1.383(9) . ?
O5 C34 1.435(10) . ?
O7 C60 1.413(11) . ?
O7 C66 1.471(11) . ?
N4 C49 1.418(9) . ?
N4 C46 1.406(9) . ?
N4 C54 1.414(10) . ?
C49 C48 1.399(11) . ?
C49 C53 1.344(9) . ?
C48 C45 1.482(10) . ?
C48 C50 1.395(11) . ?
C37 C35 1.398(10) . ?
C37 C36 1.386(10) . ?
C37 C65 1.500(11) 5_656 ?
C38 C39 1.372(10) . ?
C38 C42 1.494(10) . ?
C38 C36 1.378(11) . ?
N3 C55 1.317(10) . ?
N3 C57 1.336(12) . ?
C46 C45 1.428(11) . ?
C46 C47 1.357(10) . ?
C45 C44 1.377(12) . ?
C39 C40 1.416(10) . ?
C42 C47 1.427(10) . ?
C42 C43 1.371(11) . ?
C52 C53 1.382(10) . ?
C52 C51 1.401(11) . ?
C52 C59 1.499(10) . ?
C63 C62 1.374(11) . ?
C63 C64 1.415(10) . ?
C63 C65 1.527(11) . ?
C62 C61 1.425(12) . ?
C53 H53 0.9500 . ?
C35 C40 1.357(11) . ?
C36 H36 0.9500 . ?
C56 H56 0.9500 . ?
C56 C54 1.408(11) . ?
C56 C55 1.373(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(11) . ?
C64 H64 0.9500 . ?
C64 C59 1.387(11) . ?
C51 H51 0.9500 . ?
C54 C58 1.370(10) . ?
C47 H47 0.9500 . ?
C55 H55 0.9500 . ?
C59 C60 1.397(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C40 H40 0.9500 . ?
C60 C61 1.329(11) . ?
C61 H61 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.403(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.401(12) . ?
C43 H43 0.9500 . ?
C57 H57 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O2 C5 C6 C7 176.1(7) . . . . ?
O2 C5 C6 C9 -4.2(11) . . . . ?
O2 C5 C3 C4 178.6(7) . . . . ?
O1 C4 C3 C5 -178.6(7) . . . . ?
O1 C4 C8 C7 -178.3(7) . . . . ?
O1 C4 C8 C23 5.9(11) . . . 7_556 ?
O3 C26 C25 C24 -176.8(9) . . . . ?
O4 C24 C25 C26 -179.4(8) . . . . ?
N1 C29 C32 C33 -179.4(7) . . . . ?
N1 C29 C30 C31 -176.9(7) . . . . ?
N1 C11 C10 C9 174.6(6) . . . . ?
N1 C11 C12 C15 -0.5(7) . . . . ?
N1 C11 C12 C13 -176.5(6) . . . . ?
C29 N1 C11 C10 -4.0(11) . . . . ?
C29 N1 C11 C12 173.4(6) . . . . ?
C29 N1 C16 C15 -173.8(6) . . . . ?
C29 N1 C16 C01Q 9.2(11) . . . . ?
C29 C32 C33 N2 -4.0(12) . . . . ?
C29 C30 C31 N2 -3.9(14) . . . . ?
C11 N1 C29 C32 58.3(9) . . . . ?
C11 N1 C29 C30 -121.9(8) . . . . ?
C11 N1 C16 C15 -0.9(8) . . . . ?
C11 N1 C16 C01Q -177.9(7) . . . . ?
C11 C10 C9 C6 -176.6(6) . . . . ?
C11 C10 C9 C14 3.1(10) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C5 C6 C7 C8 4.6(13) . . . . ?
C5 C6 C9 C14 105.9(9) . . . . ?
C5 C6 C9 C10 -74.4(9) . . . . ?
C6 C5 C3 C4 -4.6(11) . . . . ?
C6 C7 C8 C4 -2.4(13) . . . . ?
C6 C7 C8 C23 173.2(8) . . . 7_556 ?
C15 C19 C18 C17 0.7(11) . . . . ?
C15 C12 C13 C14 -174.7(7) . . . . ?
C19 C15 C12 C11 177.4(7) . . . . ?
C19 C15 C12 C13 -7.6(14) . . . . ?
C19 C15 C16 N1 -177.4(6) . . . . ?
C19 C15 C16 C01Q -0.2(10) . . . . ?
C3 C5 C6 C7 -1.0(11) . . . . ?
C3 C5 C6 C9 178.7(7) . . . . ?
C3 C4 C8 C7 -3.3(12) . . . . ?
C3 C4 C8 C23 -179.1(7) . . . 7_556 ?
C01Q C17 C18 C19 -2.0(11) . . . . ?
C01Q C17 C20 C21 -34.2(10) . . . . ?
C01Q C17 C20 C26 138.1(8) . . . . ?
C22 C21 C20 C17 172.5(7) . . . . ?
C22 C21 C20 C26 -0.2(11) . . . . ?
C22 C24 C25 C26 5.8(14) . . . . ?
C21 C22 C23 C8 -38.8(10) . . . 7_556 ?
C21 C22 C24 O4 -176.6(7) . . . . ?
C21 C22 C24 C25 -1.2(11) . . . . ?
C21 C20 C26 O3 174.6(8) . . . . ?
C21 C20 C26 C25 4.6(12) . . . . ?
C17 C01Q C16 N1 175.6(7) . . . . ?
C17 C01Q C16 C15 -1.1(10) . . . . ?
C17 C20 C26 O3 2.3(12) . . . . ?
C17 C20 C26 C25 -167.7(8) . . . . ?
C10 C11 C12 C15 177.1(6) . . . . ?
C10 C11 C12 C13 1.1(10) . . . . ?
C32 C29 C30 C31 2.9(12) . . . . ?
C7 C6 C9 C14 -74.4(10) . . . . ?
C7 C6 C9 C10 105.3(8) . . . . ?
C2 O2 C5 C6 -169.1(7) . . . . ?
C2 O2 C5 C3 7.9(11) . . . . ?
C12 C11 C10 C9 -2.5(10) . . . . ?
C12 C15 C19 C18 -176.8(7) . . . . ?
C12 C15 C16 N1 0.5(8) . . . . ?
C12 C15 C16 C01Q 177.7(6) . . . . ?
C18 C17 C20 C21 141.3(7) . . . . ?
C18 C17 C20 C26 -46.4(11) . . . . ?
C16 N1 C29 C32 -130.1(7) . . . . ?
C16 N1 C29 C30 49.6(9) . . . . ?
C16 N1 C11 C10 -176.6(6) . . . . ?
C16 N1 C11 C12 0.9(7) . . . . ?
C16 C15 C19 C18 0.4(10) . . . . ?
C16 C15 C12 C11 0.0(7) . . . . ?
C16 C15 C12 C13 175.0(8) . . . . ?
C16 C01Q C17 C18 2.1(10) . . . . ?
C16 C01Q C17 C20 177.8(6) . . . . ?
C9 C6 C7 C8 -175.1(8) . . . . ?
C9 C14 C13 C12 0.7(11) . . . . ?
C20 C17 C18 C19 -177.4(7) . . . . ?
C20 C26 C25 C24 -7.5(13) . . . . ?
C8 C4 C3 C5 6.8(11) . . . . ?
C23 C22 C21 C20 179.5(7) . . . . ?
C23 C22 C24 O4 2.3(11) . . . . ?
C23 C22 C24 C25 177.6(8) . . . . ?
C24 C22 C21 C20 -1.6(11) . . . . ?
C24 C22 C23 C8 142.4(7) . . . 7_556 ?
C30 C29 C32 C33 0.9(11) . . . . ?
C13 C14 C9 C6 177.3(7) . . . . ?
C13 C14 C9 C10 -2.3(11) . . . . ?
C1 O1 C4 C3 7.3(11) . . . . ?
C1 O1 C4 C8 -178.0(7) . . . . ?
C33 N2 C31 C30 0.9(14) . . . . ?
C31 N2 C33 C32 3.1(13) . . . . ?
C27 O4 C24 C22 173.9(8) . . . . ?
C27 O4 C24 C25 -1.4(13) . . . . ?
C28 O3 C26 C20 175.5(11) . . . . ?
C28 O3 C26 C25 -15.1(15) . . . . ?
O8 C62 C61 C60 -178.9(7) . . . . ?
O6 C39 C40 C35 178.2(7) . . . . ?
O5 C35 C40 C39 179.2(7) . . . . ?
O7 C60 C61 C62 -179.1(7) . . . . ?
N4 C49 C48 C45 0.2(8) . . . . ?
N4 C49 C48 C50 -180.0(7) . . . . ?
N4 C49 C53 C52 -179.2(7) . . . . ?
N4 C46 C45 C48 -3.9(8) . . . . ?
N4 C46 C45 C44 178.4(7) . . . . ?
N4 C46 C47 C42 176.5(7) . . . . ?
N4 C54 C58 C57 179.3(7) . . . . ?
C49 N4 C46 C45 4.2(8) . . . . ?
C49 N4 C46 C47 -178.9(7) . . . . ?
C49 N4 C54 C56 51.0(9) . . . . ?
C49 N4 C54 C58 -131.3(7) . . . . ?
C49 C48 C45 C46 2.3(8) . . . . ?
C49 C48 C45 C44 179.5(9) . . . . ?
C49 C48 C50 C51 -0.1(11) . . . . ?
C48 C49 C53 C52 2.8(11) . . . . ?
C48 C45 C44 C43 -172.9(9) . . . . ?
C48 C50 C51 C52 0.4(12) . . . . ?
C37 C35 C40 C39 2.2(12) . . . . ?
C38 C39 C40 C35 0.8(12) . . . . ?
C38 C42 C47 C46 -174.3(7) . . . . ?
C38 C42 C43 C44 179.7(8) . . . . ?
C46 N4 C49 C48 -2.7(8) . . . . ?
C46 N4 C49 C53 179.0(7) . . . . ?
C46 N4 C54 C56 -114.5(7) . . . . ?
C46 N4 C54 C58 63.2(10) . . . . ?
C46 C45 C44 C43 4.1(12) . . . . ?
C45 C48 C50 C51 179.7(8) . . . . ?
C45 C46 C47 C42 -7.0(10) . . . . ?
C45 C44 C43 C42 -3.7(14) . . . . ?
C39 C38 C42 C47 -77.6(10) . . . . ?
C39 C38 C42 C43 100.8(10) . . . . ?
C39 C38 C36 C37 5.9(12) . . . . ?
C42 C38 C39 O6 1.0(11) . . . . ?
C42 C38 C39 C40 178.5(7) . . . . ?
C42 C38 C36 C37 -177.2(7) . . . . ?
C52 C59 C60 O7 2.2(11) . . . . ?
C52 C59 C60 C61 179.4(7) . . . . ?
C63 C62 C61 C60 -1.8(11) . . . . ?
C63 C64 C59 C52 177.2(6) . . . . ?
C63 C64 C59 C60 -1.1(10) . . . . ?
C62 C63 C64 C59 3.0(10) . . . . ?
C62 C63 C65 C37 129.9(7) . . . 5_656 ?
C53 C49 C48 C45 178.6(7) . . . . ?
C53 C49 C48 C50 -1.6(11) . . . . ?
C53 C52 C51 C50 0.7(11) . . . . ?
C53 C52 C59 C64 -35.3(9) . . . . ?
C53 C52 C59 C60 142.8(8) . . . . ?
C35 C37 C36 C38 -3.0(11) . . . . ?
C36 C37 C35 O5 -178.3(7) . . . . ?
C36 C37 C35 C40 -1.1(11) . . . . ?
C36 C38 C39 O6 177.8(7) . . . . ?
C36 C38 C39 C40 -4.7(12) . . . . ?
C36 C38 C42 C47 105.6(8) . . . . ?
C36 C38 C42 C43 -76.0(11) . . . . ?
C56 C54 C58 C57 -3.1(11) . . . . ?
C50 C48 C45 C46 -177.5(9) . . . . ?
C50 C48 C45 C44 -0.3(16) . . . . ?
C64 C63 C62 O8 175.7(6) . . . . ?
C64 C63 C62 C61 -1.6(10) . . . . ?
C64 C63 C65 C37 -48.7(9) . . . 5_656 ?
C64 C59 C60 O7 -179.7(6) . . . . ?
C64 C59 C60 C61 -2.4(11) . . . . ?
C51 C52 C53 C49 -2.3(11) . . . . ?
C51 C52 C59 C64 142.6(8) . . . . ?
C51 C52 C59 C60 -39.3(11) . . . . ?
C54 N4 C49 C48 -170.2(6) . . . . ?
C54 N4 C49 C53 11.5(11) . . . . ?
C54 N4 C46 C45 171.5(6) . . . . ?
C54 N4 C46 C47 -11.7(11) . . . . ?
C54 C56 C55 N3 -3.8(12) . . . . ?
C54 C58 C57 N3 3.1(12) . . . . ?
C47 C46 C45 C48 178.9(7) . . . . ?
C47 C46 C45 C44 1.2(11) . . . . ?
C47 C42 C43 C44 -1.9(13) . . . . ?
C55 N3 C57 C58 -3.3(12) . . . . ?
C55 C56 C54 N4 -178.9(7) . . . . ?
C55 C56 C54 C58 3.4(10) . . . . ?
C59 C52 C53 C49 175.8(6) . . . . ?
C59 C52 C51 C50 -177.2(7) . . . . ?
C59 C60 C61 C62 3.9(12) . . . . ?
C65 C37 C35 O5 3.5(10) 5_656 . . . ?
C65 C37 C35 C40 -179.3(7) 5_656 . . . ?
C65 C37 C36 C38 175.1(7) 5_656 . . . ?
C65 C63 C62 O8 -2.9(10) . . . . ?
C65 C63 C62 C61 179.9(7) . . . . ?
C65 C63 C64 C59 -178.4(6) . . . . ?
C43 C42 C47 C46 7.2(11) . . . . ?
C57 N3 C55 C56 3.7(12) . . . . ?
C34 O5 C35 C37 179.8(8) . . . . ?
C34 O5 C35 C40 2.6(12) . . . . ?
C67 O8 C62 C63 -177.7(7) . . . . ?
C67 O8 C62 C61 -0.6(10) . . . . ?
C41 O6 C39 C38 -171.1(8) . . . . ?
C41 O6 C39 C40 11.4(12) . . . . ?
C66 O7 C60 C59 -175.6(10) . . . . ?
C66 O7 C60 C61 7.1(13) . . . . ?
