#------------------------------------------------------------------------------
#$Date: 2021-11-10 01:16:51 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565143.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_1565143
loop_
_publ_author_name
'Wang, Lele'
'Han, Hua-Bin'
'Gu, Lijie'
'Zhang, Wenjing'
'Zhao, Junwei'
'Wang, Qi-Lin'
_publ_section_title
;
 Skeletal remodeling of chalcone-based pyridinium salts to access
 isoindoline polycycles and their bridged derivatives
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05741C
_journal_year                    2021
_chemical_formula_moiety         'C36 H28 N2 O5'
_chemical_formula_sum            'C36 H28 N2 O5'
_chemical_formula_weight         568.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.46(3)
_cell_length_b                   13.75(2)
_cell_length_c                   23.42(6)
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.650
_cell_measurement_theta_min      2.568
_cell_volume                     5623(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38519
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1345 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.8333. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 2231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10995
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0619
_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)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                6628
_reflns_number_total             10995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05741c2.cif
_cod_data_source_block           m4279_0m
_cod_original_cell_volume        5624(19)
_cod_database_code               1565143
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C19(H19), C8'(H8'), C9'(H9'), C19'(H19')
2.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C20(H20a,H20b), C16'(H16c,H16d), C20'(H20c,H20d)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C1'(H1'), C2'(H2'),
 C3'(H3'), C4'(H4'), C5'(H5'), C11'(H11'), C12'(H12'), C13'(H13'), C14'(H14'),
 C17'(H17'), C21'(H21'), C25'(H25'), C26'(H26'), C27'(H27'), C28'(H28'),
 C29'(H29'), C32'(H32'), C33'(H33'), C34'(H34'), C35'(H35'), C36'(H36')
;
_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'
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 0.7675(3) 0.4004(4) 0.6371(3) 0.0340(15) Uani 1 1 d . . . . .
H1 H 0.7416 0.4573 0.6245 0.041 Uiso 1 1 calc R . . . .
C2 C 0.8466(3) 0.4021(5) 0.6458(3) 0.0407(17) Uani 1 1 d . . . . .
H2 H 0.8747 0.4603 0.6396 0.049 Uiso 1 1 calc R . . . .
C3 C 0.8838(3) 0.3186(5) 0.6634(3) 0.0375(16) Uani 1 1 d . . . . .
H3 H 0.9376 0.3197 0.6691 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8444(3) 0.2349(5) 0.6725(3) 0.0379(16) Uani 1 1 d . . . . .
H4 H 0.8710 0.1781 0.6844 0.046 Uiso 1 1 calc R . . . .
C5 C 0.7657(3) 0.2315(5) 0.6648(3) 0.0375(16) Uani 1 1 d . . . . .
H5 H 0.7385 0.1728 0.6716 0.045 Uiso 1 1 calc R . . . .
C6 C 0.7264(3) 0.3148(4) 0.6469(3) 0.0302(14) Uani 1 1 d . . . . .
C7 C 0.6422(3) 0.3084(4) 0.6397(3) 0.0301(14) Uani 1 1 d . . . . .
C8 C 0.6040(3) 0.3701(4) 0.5947(3) 0.0288(14) Uani 1 1 d . . . . .
H8 H 0.6277 0.4362 0.5955 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5180(3) 0.3809(4) 0.6069(3) 0.0325(15) Uani 1 1 d . . . . .
H9 H 0.4951 0.3150 0.6127 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4957(3) 0.4464(4) 0.6566(3) 0.0330(15) Uani 1 1 d . . . . .
C11 C 0.5224(4) 0.4490(5) 0.7120(3) 0.0376(16) Uani 1 1 d . . . . .
H11 H 0.5604 0.4042 0.7243 0.045 Uiso 1 1 calc R . . . .
C12 C 0.4934(4) 0.5173(5) 0.7494(3) 0.0448(18) Uani 1 1 d . . . . .
H12 H 0.5128 0.5204 0.7873 0.054 Uiso 1 1 calc R . . . .
C13 C 0.4368(4) 0.5811(5) 0.7326(3) 0.0429(18) Uani 1 1 d . . . . .
H13 H 0.4167 0.6268 0.7591 0.052 Uiso 1 1 calc R . . . .
C14 C 0.4093(3) 0.5789(5) 0.6773(3) 0.0418(18) Uani 1 1 d . . . . .
H14 H 0.3705 0.6229 0.6654 0.050 Uiso 1 1 calc R . . . .
C15 C 0.4391(3) 0.5113(4) 0.6393(3) 0.0358(16) Uani 1 1 d . . . . .
C16 C 0.4180(3) 0.4961(5) 0.5777(3) 0.0418(18) Uani 1 1 d . . . . .
H16A H 0.3667 0.4662 0.5738 0.050 Uiso 1 1 calc R . . . .
H16B H 0.4194 0.5578 0.5559 0.050 Uiso 1 1 calc R . . . .
C17 C 0.5067(3) 0.4267(4) 0.5070(3) 0.0315(16) Uani 1 1 d . . . . .
H17 H 0.4798 0.4606 0.4779 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5723(3) 0.3779(4) 0.4923(3) 0.0330(15) Uani 1 1 d . . . . .
C19 C 0.6201(3) 0.3241(4) 0.5353(3) 0.0310(15) Uani 1 1 d . . . . .
H19 H 0.6753 0.3348 0.5258 0.037 Uiso 1 1 calc R . . . .
C20 C 0.6045(3) 0.2131(4) 0.5352(3) 0.0330(15) Uani 1 1 d . . . . .
H20A H 0.6412 0.1817 0.5615 0.040 Uiso 1 1 calc R . . . .
H20B H 0.5524 0.2019 0.5506 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6101(3) 0.1640(4) 0.4782(3) 0.0324(15) Uani 1 1 d . . . . .
H21 H 0.6583 0.1647 0.4594 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5518(3) 0.1192(4) 0.4521(3) 0.0328(16) Uani 1 1 d . . . . .
C23 C 0.5597(4) 0.0591(4) 0.3991(3) 0.0407(17) Uani 1 1 d . . . . .
C24 C 0.6218(3) 0.0757(5) 0.3575(3) 0.0392(17) Uani 1 1 d . . . . .
C25 C 0.6507(4) -0.0045(5) 0.3277(3) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.6321 -0.0680 0.3356 0.060 Uiso 1 1 calc R . . . .
C26 C 0.7067(5) 0.0092(6) 0.2866(4) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.7275 -0.0453 0.2671 0.074 Uiso 1 1 calc R . . . .
C27 C 0.7327(4) 0.1014(7) 0.2736(4) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.7708 0.1101 0.2451 0.077 Uiso 1 1 calc R . . . .
C28 C 0.7033(4) 0.1814(6) 0.3022(4) 0.059(2) Uani 1 1 d . . . . .
H28 H 0.7207 0.2448 0.2929 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6481(4) 0.1686(5) 0.3446(3) 0.0476(19) Uani 1 1 d . . . . .
H29 H 0.6285 0.2233 0.3646 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4735(3) 0.1196(5) 0.4792(3) 0.0386(16) Uani 1 1 d . . . . .
C31 C 0.4209(3) 0.2006(4) 0.4632(3) 0.0351(16) Uani 1 1 d . . . . .
C32 C 0.3639(3) 0.2297(5) 0.5011(3) 0.0463(19) Uani 1 1 d . . . . .
H32 H 0.3573 0.1962 0.5362 0.056 Uiso 1 1 calc R . . . .
C33 C 0.3172(3) 0.3068(6) 0.4878(4) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.2792 0.3275 0.5141 0.067 Uiso 1 1 calc R . . . .
C34 C 0.3254(4) 0.3544(5) 0.4362(4) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.2926 0.4073 0.4271 0.064 Uiso 1 1 calc R . . . .
C35 C 0.3807(3) 0.3258(5) 0.3977(4) 0.0468(18) Uani 1 1 d . . . . .
H35 H 0.3851 0.3576 0.3618 0.056 Uiso 1 1 calc R . . . .
C36 C 0.4301(3) 0.2501(5) 0.4117(3) 0.0382(16) Uani 1 1 d . . . . .
H36 H 0.4701 0.2322 0.3863 0.046 Uiso 1 1 calc R . . . .
N1 N 0.4790(2) 0.4292(4) 0.5593(3) 0.0329(13) Uani 1 1 d . . . . .
N2 N 0.5988(3) 0.3835(4) 0.4363(3) 0.0371(14) Uani 1 1 d . . . . .
O1 O 0.6047(2) 0.2479(3) 0.6672(2) 0.0369(11) Uani 1 1 d . . . . .
O2 O 0.5560(3) 0.4181(3) 0.3976(2) 0.0473(12) Uani 1 1 d . . . . .
O3 O 0.6638(3) 0.3534(3) 0.4245(2) 0.0443(12) Uani 1 1 d . . . . .
O4 O 0.5124(3) -0.0072(3) 0.3914(2) 0.0567(14) Uani 1 1 d . . . . .
O5 O 0.4558(3) 0.0584(4) 0.5146(2) 0.0549(14) Uani 1 1 d . . . . .
C1' C 0.4671(3) 0.7823(5) 0.3142(3) 0.0385(16) Uani 1 1 d . . . . .
H1' H 0.4989 0.8346 0.3024 0.046 Uiso 1 1 calc R . . . .
C2' C 0.3896(3) 0.7852(5) 0.3029(3) 0.0411(17) Uani 1 1 d . . . . .
H2' H 0.3683 0.8399 0.2839 0.049 Uiso 1 1 calc R . . . .
C3' C 0.3435(3) 0.7097(5) 0.3188(3) 0.0414(17) Uani 1 1 d . . . . .
H3' H 0.2905 0.7110 0.3096 0.050 Uiso 1 1 calc R . . . .
C4' C 0.3738(3) 0.6309(5) 0.3487(3) 0.0388(16) Uani 1 1 d . . . . .
H4' H 0.3416 0.5789 0.3603 0.047 Uiso 1 1 calc R . . . .
C5' C 0.4521(3) 0.6292(4) 0.3612(3) 0.0328(15) Uani 1 1 d . . . . .
H5' H 0.4732 0.5769 0.3825 0.039 Uiso 1 1 calc R . . . .
C6' C 0.4989(3) 0.7041(4) 0.3425(3) 0.0274(14) Uani 1 1 d . . . . .
C7' C 0.5838(3) 0.7031(4) 0.3510(3) 0.0276(14) Uani 1 1 d . . . . .
C8' C 0.6176(3) 0.6407(4) 0.3985(3) 0.0250(13) Uani 1 1 d . . . . .
H8' H 0.5939 0.5745 0.3967 0.030 Uiso 1 1 calc R . . . .
C9' C 0.7044(3) 0.6305(4) 0.3920(3) 0.0258(13) Uani 1 1 d . . . . .
H9' H 0.7280 0.6964 0.3880 0.031 Uiso 1 1 calc R . . . .
C10' C 0.7331(3) 0.5647(4) 0.3440(3) 0.0257(13) Uani 1 1 d . . . . .
C11' C 0.7144(3) 0.5656(4) 0.2868(3) 0.0325(15) Uani 1 1 d . . . . .
H11' H 0.6771 0.6097 0.2726 0.039 Uiso 1 1 calc R . . . .
C12' C 0.7510(3) 0.5011(4) 0.2504(3) 0.0345(15) Uani 1 1 d . . . . .
H12' H 0.7384 0.5007 0.2110 0.041 Uiso 1 1 calc R . . . .
C13' C 0.8056(3) 0.4374(5) 0.2710(3) 0.0395(17) Uani 1 1 d . . . . .
H13' H 0.8303 0.3936 0.2456 0.047 Uiso 1 1 calc R . . . .
C14' C 0.8247(3) 0.4369(5) 0.3281(3) 0.0371(16) Uani 1 1 d . . . . .
H14' H 0.8621 0.3929 0.3423 0.045 Uiso 1 1 calc R . . . .
C15' C 0.7884(3) 0.5016(4) 0.3643(3) 0.0313(15) Uani 1 1 d . . . . .
C16' C 0.8003(3) 0.5137(5) 0.4275(3) 0.0370(16) Uani 1 1 d . . . . .
H16C H 0.7955 0.4509 0.4478 0.044 Uiso 1 1 calc R . . . .
H16D H 0.8510 0.5426 0.4359 0.044 Uiso 1 1 calc R . . . .
C17' C 0.7052(3) 0.5848(4) 0.4938(3) 0.0299(15) Uani 1 1 d . . . . .
H17' H 0.7284 0.5515 0.5248 0.036 Uiso 1 1 calc R . . . .
C18' C 0.6399(3) 0.6353(4) 0.5029(3) 0.0273(14) Uani 1 1 d . . . . .
C19' C 0.5966(3) 0.6883(4) 0.4573(3) 0.0253(13) Uani 1 1 d . . . . .
H19' H 0.5406 0.6788 0.4641 0.030 Uiso 1 1 calc R . . . .
C20' C 0.6135(3) 0.7997(4) 0.4567(3) 0.0308(15) Uani 1 1 d . . . . .
H20C H 0.6650 0.8099 0.4401 0.037 Uiso 1 1 calc R . . . .
H20D H 0.5761 0.8314 0.4309 0.037 Uiso 1 1 calc R . . . .
C21' C 0.6104(3) 0.8497(4) 0.5132(3) 0.0282(14) Uani 1 1 d . . . . .
H21' H 0.5621 0.8542 0.5316 0.034 Uiso 1 1 calc R . . . .
C22' C 0.6705(3) 0.8883(4) 0.5397(3) 0.0282(15) Uani 1 1 d . . . . .
C23' C 0.6649(3) 0.9494(4) 0.5917(3) 0.0318(15) Uani 1 1 d . . . . .
C24' C 0.6028(3) 0.9307(4) 0.6347(3) 0.0301(15) Uani 1 1 d . . . . .
C25' C 0.5798(3) 0.8371(5) 0.6475(3) 0.0364(16) Uani 1 1 d . . . . .
H25' H 0.6011 0.7838 0.6271 0.044 Uiso 1 1 calc R . . . .
C26' C 0.5263(4) 0.8203(5) 0.6896(3) 0.0448(18) Uani 1 1 d . . . . .
H26' H 0.5119 0.7557 0.6989 0.054 Uiso 1 1 calc R . . . .
C27' C 0.4937(4) 0.8975(6) 0.7181(3) 0.0465(19) Uani 1 1 d . . . . .
H27' H 0.4552 0.8861 0.7460 0.056 Uiso 1 1 calc R . . . .
C28' C 0.5167(4) 0.9913(6) 0.7063(3) 0.0451(18) Uani 1 1 d . . . . .
H28' H 0.4953 1.0442 0.7269 0.054 Uiso 1 1 calc R . . . .
C29' C 0.5708(3) 1.0083(5) 0.6644(3) 0.0382(16) Uani 1 1 d . . . . .
H29' H 0.5862 1.0730 0.6560 0.046 Uiso 1 1 calc R . . . .
C30' C 0.7493(3) 0.8810(4) 0.5127(3) 0.0295(14) Uani 1 1 d . . . . .
C31' C 0.7990(3) 0.7996(4) 0.5325(3) 0.0290(14) Uani 1 1 d . . . . .
C32' C 0.8569(3) 0.7656(5) 0.4959(3) 0.0356(16) Uani 1 1 d . . . . .
H32' H 0.8648 0.7958 0.4599 0.043 Uiso 1 1 calc R . . . .
C33' C 0.9019(3) 0.6888(5) 0.5122(3) 0.0398(18) Uani 1 1 d . . . . .
H33' H 0.9394 0.6641 0.4866 0.048 Uiso 1 1 calc R . . . .
C34' C 0.8932(3) 0.6469(5) 0.5656(3) 0.0408(17) Uani 1 1 d . . . . .
H34' H 0.9262 0.5956 0.5771 0.049 Uiso 1 1 calc R . . . .
C35' C 0.8364(3) 0.6797(4) 0.6023(3) 0.0386(16) Uani 1 1 d . . . . .
H35' H 0.8299 0.6503 0.6387 0.046 Uiso 1 1 calc R . . . .
C36' C 0.7893(3) 0.7553(4) 0.5856(3) 0.0320(15) Uani 1 1 d . . . . .
H36' H 0.7501 0.7773 0.6105 0.038 Uiso 1 1 calc R . . . .
N1' N 0.7375(3) 0.5806(3) 0.4427(2) 0.0302(12) Uani 1 1 d . . . . .
N2' N 0.6085(3) 0.6320(3) 0.5582(2) 0.0314(13) Uani 1 1 d . . . . .
O1' O 0.6256(2) 0.7565(3) 0.32254(19) 0.0357(11) Uani 1 1 d . . . . .
O2' O 0.6464(2) 0.5993(3) 0.5993(2) 0.0380(11) Uani 1 1 d . . . . .
O3' O 0.5413(2) 0.6630(3) 0.56540(19) 0.0369(11) Uani 1 1 d . . . . .
O4' O 0.7111(2) 1.0153(3) 0.5990(2) 0.0440(12) Uani 1 1 d . . . . .
O5' O 0.7692(2) 0.9360(3) 0.4745(2) 0.0495(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.8(6) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 C7 122.7(5) . . ?
C5 C6 C7 118.1(5) . . ?
C6 C7 C8 119.0(5) . . ?
O1 C7 C6 120.3(5) . . ?
O1 C7 C8 120.5(5) . . ?
C7 C8 H8 108.3 . . ?
C7 C8 C9 110.9(5) . . ?
C7 C8 C19 108.4(5) . . ?
C9 C8 H8 108.3 . . ?
C9 C8 C19 112.6(5) . . ?
C19 C8 H8 108.3 . . ?
C8 C9 H9 109.2 . . ?
C10 C9 C8 116.7(5) . . ?
C10 C9 H9 109.2 . . ?
N1 C9 C8 110.9(5) . . ?
N1 C9 H9 109.2 . . ?
N1 C9 C10 101.2(5) . . ?
C11 C10 C9 130.4(6) . . ?
C11 C10 C15 119.9(6) . . ?
C15 C10 C9 109.7(6) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C16 111.4(6) . . ?
C14 C15 C10 120.5(7) . . ?
C14 C15 C16 128.1(6) . . ?
C15 C16 H16A 111.6 . . ?
C15 C16 H16B 111.6 . . ?
H16A C16 H16B 109.4 . . ?
N1 C16 C15 101.0(5) . . ?
N1 C16 H16A 111.6 . . ?
N1 C16 H16B 111.6 . . ?
C18 C17 H17 118.2 . . ?
N1 C17 H17 118.2 . . ?
N1 C17 C18 123.5(6) . . ?
C17 C18 C19 122.4(6) . . ?
C17 C18 N2 119.1(6) . . ?
N2 C18 C19 118.3(6) . . ?
C8 C19 H19 108.3 . . ?
C18 C19 C8 107.4(5) . . ?
C18 C19 H19 108.3 . . ?
C18 C19 C20 112.7(5) . . ?
C20 C19 C8 111.7(5) . . ?
C20 C19 H19 108.3 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 C19 115.7(5) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21 117.8 . . ?
C22 C21 C20 124.4(6) . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C23 124.3(6) . . ?
C21 C22 C30 119.8(6) . . ?
C23 C22 C30 115.7(5) . . ?
C24 C23 C22 121.9(6) . . ?
O4 C23 C22 117.7(6) . . ?
O4 C23 C24 120.3(7) . . ?
C25 C24 C23 118.2(6) . . ?
C29 C24 C23 121.9(6) . . ?
C29 C24 C25 119.7(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(7) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(8) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(8) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.9(7) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C22 117.1(6) . . ?
O5 C30 C22 120.9(6) . . ?
O5 C30 C31 121.9(6) . . ?
C32 C31 C30 119.8(7) . . ?
C32 C31 C36 119.5(6) . . ?
C36 C31 C30 120.7(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(8) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(6) . . ?
C35 C36 H36 120.1 . . ?
C9 N1 C16 113.4(6) . . ?
C17 N1 C9 121.7(5) . . ?
C17 N1 C16 123.6(5) . . ?
O2 N2 C18 120.0(6) . . ?
O3 N2 C18 119.7(6) . . ?
O3 N2 O2 120.3(6) . . ?
C2' C1' H1' 119.7 . . ?
C2' C1' C6' 120.6(6) . . ?
C6' C1' H1' 119.7 . . ?
C1' C2' H2' 119.9 . . ?
C3' C2' C1' 120.2(6) . . ?
C3' C2' H2' 119.9 . . ?
C2' C3' H3' 119.9 . . ?
C2' C3' C4' 120.3(6) . . ?
C4' C3' H3' 119.9 . . ?
C3' C4' H4' 120.4 . . ?
C3' C4' C5' 119.3(6) . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' H5' 120.1 . . ?
C6' C5' C4' 119.8(6) . . ?
C6' C5' H5' 120.1 . . ?
C1' C6' C5' 119.6(5) . . ?
C1' C6' C7' 118.1(5) . . ?
C5' C6' C7' 122.3(5) . . ?
C6' C7' C8' 119.1(5) . . ?
O1' C7' C6' 120.6(6) . . ?
O1' C7' C8' 120.2(5) . . ?
C7' C8' H8' 108.8 . . ?
C7' C8' C9' 111.2(5) . . ?
C7' C8' C19' 108.4(5) . . ?
C9' C8' H8' 108.8 . . ?
C9' C8' C19' 111.0(5) . . ?
C19' C8' H8' 108.8 . . ?
C8' C9' H9' 109.5 . . ?
C10' C9' C8' 116.9(5) . . ?
C10' C9' H9' 109.5 . . ?
N1' C9' C8' 110.2(5) . . ?
N1' C9' H9' 109.5 . . ?
N1' C9' C10' 100.8(5) . . ?
C11' C10' C9' 129.2(5) . . ?
C11' C10' C15' 120.3(6) . . ?
C15' C10' C9' 110.4(6) . . ?
C10' C11' H11' 120.6 . . ?
C10' C11' C12' 118.9(6) . . ?
C12' C11' H11' 120.6 . . ?
C11' C12' H12' 119.7 . . ?
C13' C12' C11' 120.6(7) . . ?
C13' C12' H12' 119.7 . . ?
C12' C13' H13' 119.7 . . ?
C14' C13' C12' 120.6(6) . . ?
C14' C13' H13' 119.7 . . ?
C13' C14' H14' 120.7 . . ?
C13' C14' C15' 118.7(6) . . ?
C15' C14' H14' 120.7 . . ?
C10' C15' C14' 120.9(6) . . ?
C10' C15' C16' 111.4(5) . . ?
C14' C15' C16' 127.6(6) . . ?
C15' C16' H16C 111.4 . . ?
C15' C16' H16D 111.4 . . ?
H16C C16' H16D 109.3 . . ?
N1' C16' C15' 101.8(5) . . ?
N1' C16' H16C 111.4 . . ?
N1' C16' H16D 111.4 . . ?
C18' C17' H17' 119.2 . . ?
N1' C17' H17' 119.2 . . ?
N1' C17' C18' 121.7(6) . . ?
C17' C18' C19' 124.2(6) . . ?
C17' C18' N2' 117.2(6) . . ?
N2' C18' C19' 118.5(5) . . ?
C8' C19' H19' 108.3 . . ?
C18' C19' C8' 107.8(5) . . ?
C18' C19' H19' 108.3 . . ?
C18' C19' C20' 112.9(5) . . ?
C20' C19' C8' 111.0(5) . . ?
C20' C19' H19' 108.3 . . ?
C19' C20' H20C 108.3 . . ?
C19' C20' H20D 108.3 . . ?
H20C C20' H20D 107.4 . . ?
C21' C20' C19' 115.9(5) . . ?
C21' C20' H20C 108.3 . . ?
C21' C20' H20D 108.3 . . ?
C20' C21' H21' 117.6 . . ?
C22' C21' C20' 124.7(5) . . ?
C22' C21' H21' 117.6 . . ?
C21' C22' C23' 123.9(5) . . ?
C21' C22' C30' 119.6(6) . . ?
C23' C22' C30' 116.1(5) . . ?
C22' C23' C24' 120.1(5) . . ?
O4' C23' C22' 119.3(6) . . ?
O4' C23' C24' 120.6(6) . . ?
C25' C24' C23' 121.0(6) . . ?
C25' C24' C29' 119.4(6) . . ?
C29' C24' C23' 119.6(5) . . ?
C24' C25' H25' 119.7 . . ?
C26' C25' C24' 120.5(6) . . ?
C26' C25' H25' 119.7 . . ?
C25' C26' H26' 120.1 . . ?
C27' C26' C25' 119.9(7) . . ?
C27' C26' H26' 120.1 . . ?
C26' C27' H27' 119.9 . . ?
C26' C27' C28' 120.3(7) . . ?
C28' C27' H27' 119.9 . . ?
C27' C28' H28' 120.0 . . ?
C27' C28' C29' 120.0(7) . . ?
C29' C28' H28' 120.0 . . ?
C24' C29' H29' 120.0 . . ?
C28' C29' C24' 119.9(6) . . ?
C28' C29' H29' 120.0 . . ?
C31' C30' C22' 116.6(5) . . ?
O5' C30' C22' 121.4(5) . . ?
O5' C30' C31' 121.9(5) . . ?
C32' C31' C30' 118.5(6) . . ?
C36' C31' C30' 122.4(6) . . ?
C36' C31' C32' 119.1(6) . . ?
C31' C32' H32' 120.1 . . ?
C33' C32' C31' 119.9(6) . . ?
C33' C32' H32' 120.1 . . ?
C32' C33' H33' 119.7 . . ?
C32' C33' C34' 120.6(6) . . ?
C34' C33' H33' 119.7 . . ?
C33' C34' H34' 119.9 . . ?
C33' C34' C35' 120.2(6) . . ?
C35' C34' H34' 119.9 . . ?
C34' C35' H35' 120.2 . . ?
C36' C35' C34' 119.6(7) . . ?
C36' C35' H35' 120.2 . . ?
C31' C36' H36' 119.7 . . ?
C35' C36' C31' 120.6(6) . . ?
C35' C36' H36' 119.7 . . ?
C16' N1' C9' 112.4(5) . . ?
C17' N1' C9' 122.4(5) . . ?
C17' N1' C16' 124.3(5) . . ?
O2' N2' C18' 121.0(5) . . ?
O2' N2' O3' 120.7(5) . . ?
O3' N2' C18' 118.3(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 H1 0.9500 . ?
C1 C2 1.396(8) . ?
C1 C6 1.398(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(8) . ?
C6 C7 1.481(8) . ?
C7 C8 1.510(8) . ?
C7 O1 1.240(7) . ?
C8 H8 1.0000 . ?
C8 C9 1.535(8) . ?
C8 C19 1.553(9) . ?
C9 H9 1.0000 . ?
C9 C10 1.524(9) . ?
C9 N1 1.466(8) . ?
C10 C11 1.378(10) . ?
C10 C15 1.393(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(9) . ?
C15 C16 1.504(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N1 1.472(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(9) . ?
C17 N1 1.317(9) . ?
C18 C19 1.502(9) . ?
C18 N2 1.392(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.551(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.498(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.338(8) . ?
C22 C23 1.499(10) . ?
C22 C30 1.507(9) . ?
C23 C24 1.475(10) . ?
C23 O4 1.242(7) . ?
C24 C25 1.400(9) . ?
C24 C29 1.392(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.491(9) . ?
C30 O5 1.221(8) . ?
C31 C32 1.391(9) . ?
C31 C36 1.395(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(9) . ?
C36 H36 0.9500 . ?
N2 O2 1.268(7) . ?
N2 O3 1.239(7) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.379(8) . ?
C1' C6' 1.379(8) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.366(9) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.394(9) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.398(8) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.386(8) . ?
C6' C7' 1.496(8) . ?
C7' C8' 1.525(8) . ?
C7' O1' 1.231(7) . ?
C8' H8' 1.0000 . ?
C8' C9' 1.530(7) . ?
C8' C19' 1.567(9) . ?
C9' H9' 1.0000 . ?
C9' C10' 1.525(9) . ?
C9' N1' 1.489(8) . ?
C10' C11' 1.379(9) . ?
C10' C15' 1.382(8) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.387(9) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.382(9) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.378(10) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.384(9) . ?
C15' C16' 1.504(10) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C16' N1' 1.476(7) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.351(8) . ?
C17' N1' 1.322(8) . ?
C18' C19' 1.498(8) . ?
C18' N2' 1.408(8) . ?
C19' H19' 1.0000 . ?
C19' C20' 1.560(8) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C20' C21' 1.493(9) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.329(8) . ?
C22' C23' 1.484(9) . ?
C22' C30' 1.517(8) . ?
C23' C24' 1.502(9) . ?
C23' O4' 1.226(7) . ?
C24' C25' 1.381(8) . ?
C24' C29' 1.393(9) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.378(9) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.377(10) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.379(11) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.381(10) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.491(8) . ?
C30' O5' 1.221(8) . ?
C31' C32' 1.407(8) . ?
C31' C36' 1.395(9) . ?
C32' H32' 0.9500 . ?
C32' C33' 1.371(9) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.386(10) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.388(9) . ?
C35' H35' 0.9500 . ?
C35' C36' 1.382(8) . ?
C36' H36' 0.9500 . ?
N2' O2' 1.251(7) . ?
N2' O3' 1.260(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 C2 C3 C4 -0.2(11) . . . . ?
C1 C6 C7 C8 32.1(9) . . . . ?
C1 C6 C7 O1 -153.3(6) . . . . ?
C2 C1 C6 C5 -0.7(10) . . . . ?
C2 C1 C6 C7 178.7(6) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C4 C5 C6 C1 0.0(10) . . . . ?
C4 C5 C6 C7 -179.4(6) . . . . ?
C5 C6 C7 C8 -148.5(6) . . . . ?
C5 C6 C7 O1 26.1(9) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
C6 C7 C8 C9 -160.4(5) . . . . ?
C6 C7 C8 C19 75.5(6) . . . . ?
C7 C8 C9 C10 72.7(7) . . . . ?
C7 C8 C9 N1 -172.2(5) . . . . ?
C7 C8 C19 C18 171.9(5) . . . . ?
C7 C8 C19 C20 47.9(6) . . . . ?
C8 C9 C10 C11 -49.3(9) . . . . ?
C8 C9 C10 C15 130.9(5) . . . . ?
C8 C9 N1 C16 -142.6(5) . . . . ?
C8 C9 N1 C17 24.8(7) . . . . ?
C8 C19 C20 C21 173.6(5) . . . . ?
C9 C8 C19 C18 48.8(6) . . . . ?
C9 C8 C19 C20 -75.2(6) . . . . ?
C9 C10 C11 C12 179.0(6) . . . . ?
C9 C10 C15 C14 -180.0(5) . . . . ?
C9 C10 C15 C16 0.1(7) . . . . ?
C10 C9 N1 C16 -18.1(6) . . . . ?
C10 C9 N1 C17 149.3(5) . . . . ?
C10 C11 C12 C13 1.7(10) . . . . ?
C10 C15 C16 N1 -10.6(6) . . . . ?
C11 C10 C15 C14 0.1(9) . . . . ?
C11 C10 C15 C16 -179.8(6) . . . . ?
C11 C12 C13 C14 -1.4(10) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 C10 0.2(9) . . . . ?
C13 C14 C15 C16 -179.9(6) . . . . ?
C14 C15 C16 N1 169.5(6) . . . . ?
C15 C10 C11 C12 -1.1(9) . . . . ?
C15 C16 N1 C9 18.1(6) . . . . ?
C15 C16 N1 C17 -149.0(5) . . . . ?
C17 C18 C19 C8 -24.0(7) . . . . ?
C17 C18 C19 C20 99.5(7) . . . . ?
C17 C18 N2 O2 -12.6(8) . . . . ?
C17 C18 N2 O3 168.3(5) . . . . ?
C18 C17 N1 C9 1.5(9) . . . . ?
C18 C17 N1 C16 167.6(5) . . . . ?
C18 C19 C20 C21 52.5(7) . . . . ?
C19 C8 C9 C10 -165.6(5) . . . . ?
C19 C8 C9 N1 -50.5(6) . . . . ?
C19 C18 N2 O2 171.7(5) . . . . ?
C19 C18 N2 O3 -7.4(8) . . . . ?
C19 C20 C21 C22 -117.5(7) . . . . ?
C20 C21 C22 C23 -171.6(6) . . . . ?
C20 C21 C22 C30 2.4(9) . . . . ?
C21 C22 C23 C24 -26.6(9) . . . . ?
C21 C22 C23 O4 152.2(6) . . . . ?
C21 C22 C30 C31 91.0(8) . . . . ?
C21 C22 C30 O5 -85.7(8) . . . . ?
C22 C23 C24 C25 147.6(6) . . . . ?
C22 C23 C24 C29 -36.9(9) . . . . ?
C22 C30 C31 C32 -153.4(6) . . . . ?
C22 C30 C31 C36 23.9(9) . . . . ?
C23 C22 C30 C31 -94.6(7) . . . . ?
C23 C22 C30 O5 88.8(8) . . . . ?
C23 C24 C25 C26 177.2(6) . . . . ?
C23 C24 C29 C28 -175.6(6) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C25 C24 C29 C28 -0.2(10) . . . . ?
C25 C26 C27 C28 0.5(12) . . . . ?
C26 C27 C28 C29 0.9(12) . . . . ?
C27 C28 C29 C24 -1.0(11) . . . . ?
C29 C24 C25 C26 1.6(10) . . . . ?
C30 C22 C23 C24 159.2(6) . . . . ?
C30 C22 C23 O4 -21.9(8) . . . . ?
C30 C31 C32 C33 177.3(6) . . . . ?
C30 C31 C36 C35 -179.7(5) . . . . ?
C31 C32 C33 C34 1.5(10) . . . . ?
C32 C31 C36 C35 -2.3(9) . . . . ?
C32 C33 C34 C35 -0.5(11) . . . . ?
C33 C34 C35 C36 -1.8(10) . . . . ?
C34 C35 C36 C31 3.2(9) . . . . ?
C36 C31 C32 C33 -0.1(9) . . . . ?
N1 C9 C10 C11 -169.7(6) . . . . ?
N1 C9 C10 C15 10.5(6) . . . . ?
N1 C17 C18 C19 -1.5(9) . . . . ?
N1 C17 C18 N2 -177.0(5) . . . . ?
N2 C18 C19 C8 151.6(5) . . . . ?
N2 C18 C19 C20 -84.9(7) . . . . ?
O1 C7 C8 C9 25.0(8) . . . . ?
O1 C7 C8 C19 -99.1(6) . . . . ?
O4 C23 C24 C25 -31.3(9) . . . . ?
O4 C23 C24 C29 144.2(6) . . . . ?
O5 C30 C31 C32 23.2(9) . . . . ?
O5 C30 C31 C36 -159.4(6) . . . . ?
C1' C2' C3' C4' 2.5(10) . . . . ?
C1' C6' C7' C8' 158.3(6) . . . . ?
C1' C6' C7' O1' -17.0(9) . . . . ?
C2' C1' C6' C5' -2.0(10) . . . . ?
C2' C1' C6' C7' 177.1(6) . . . . ?
C2' C3' C4' C5' -1.0(10) . . . . ?
C3' C4' C5' C6' -2.0(10) . . . . ?
C4' C5' C6' C1' 3.4(9) . . . . ?
C4' C5' C6' C7' -175.6(6) . . . . ?
C5' C6' C7' C8' -22.6(9) . . . . ?
C5' C6' C7' O1' 162.0(6) . . . . ?
C6' C1' C2' C3' -1.0(10) . . . . ?
C6' C7' C8' C9' 166.9(5) . . . . ?
C6' C7' C8' C19' -70.9(6) . . . . ?
C7' C8' C9' C10' -73.2(6) . . . . ?
C7' C8' C9' N1' 172.5(5) . . . . ?
C7' C8' C19' C18' -171.5(4) . . . . ?
C7' C8' C19' C20' -47.4(6) . . . . ?
C8' C9' C10' C11' 52.2(8) . . . . ?
C8' C9' C10' C15' -131.8(5) . . . . ?
C8' C9' N1' C16' 142.2(5) . . . . ?
C8' C9' N1' C17' -27.5(8) . . . . ?
C8' C19' C20' C21' -168.5(5) . . . . ?
C9' C8' C19' C18' -49.2(6) . . . . ?
C9' C8' C19' C20' 75.0(6) . . . . ?
C9' C10' C11' C12' 176.8(5) . . . . ?
C9' C10' C15' C14' -177.9(5) . . . . ?
C9' C10' C15' C16' 2.9(6) . . . . ?
C10' C9' N1' C16' 18.1(6) . . . . ?
C10' C9' N1' C17' -151.7(5) . . . . ?
C10' C11' C12' C13' -0.4(8) . . . . ?
C10' C15' C16' N1' 8.1(6) . . . . ?
C11' C10' C15' C14' -1.5(8) . . . . ?
C11' C10' C15' C16' 179.3(5) . . . . ?
C11' C12' C13' C14' 0.0(9) . . . . ?
C12' C13' C14' C15' -0.3(9) . . . . ?
C13' C14' C15' C10' 1.1(9) . . . . ?
C13' C14' C15' C16' -179.9(6) . . . . ?
C14' C15' C16' N1' -171.1(6) . . . . ?
C15' C10' C11' C12' 1.1(8) . . . . ?
C15' C16' N1' C9' -16.7(6) . . . . ?
C15' C16' N1' C17' 152.9(5) . . . . ?
C17' C18' C19' C8' 23.5(7) . . . . ?
C17' C18' C19' C20' -99.4(7) . . . . ?
C17' C18' N2' O2' 12.8(8) . . . . ?
C17' C18' N2' O3' -167.2(5) . . . . ?
C18' C17' N1' C9' -0.2(9) . . . . ?
C18' C17' N1' C16' -168.7(5) . . . . ?
C18' C19' C20' C21' -47.4(7) . . . . ?
C19' C8' C9' C10' 166.1(5) . . . . ?
C19' C8' C9' N1' 51.8(6) . . . . ?
C19' C18' N2' O2' -171.1(5) . . . . ?
C19' C18' N2' O3' 8.8(7) . . . . ?
C19' C20' C21' C22' 113.0(7) . . . . ?
C20' C21' C22' C23' 171.2(6) . . . . ?
C20' C21' C22' C30' -1.4(9) . . . . ?
C21' C22' C23' C24' 32.6(9) . . . . ?
C21' C22' C23' O4' -147.0(6) . . . . ?
C21' C22' C30' C31' -96.1(7) . . . . ?
C21' C22' C30' O5' 80.1(8) . . . . ?
C22' C23' C24' C25' 37.6(9) . . . . ?
C22' C23' C24' C29' -146.1(6) . . . . ?
C22' C30' C31' C32' 155.4(5) . . . . ?
C22' C30' C31' C36' -23.6(8) . . . . ?
C23' C22' C30' C31' 90.7(7) . . . . ?
C23' C22' C30' O5' -93.0(7) . . . . ?
C23' C24' C25' C26' 175.8(6) . . . . ?
C23' C24' C29' C28' -176.4(6) . . . . ?
C24' C25' C26' C27' 1.8(10) . . . . ?
C25' C24' C29' C28' -0.1(10) . . . . ?
C25' C26' C27' C28' -2.6(10) . . . . ?
C26' C27' C28' C29' 2.1(10) . . . . ?
C27' C28' C29' C24' -0.7(10) . . . . ?
C29' C24' C25' C26' -0.5(10) . . . . ?
C30' C22' C23' C24' -154.6(5) . . . . ?
C30' C22' C23' O4' 25.8(8) . . . . ?
C30' C31' C32' C33' -177.9(5) . . . . ?
C30' C31' C36' C35' 179.6(5) . . . . ?
C31' C32' C33' C34' -2.8(9) . . . . ?
C32' C31' C36' C35' 0.6(8) . . . . ?
C32' C33' C34' C35' 2.8(10) . . . . ?
C33' C34' C35' C36' -1.0(9) . . . . ?
C34' C35' C36' C31' -0.7(9) . . . . ?
C36' C31' C32' C33' 1.1(8) . . . . ?
N1' C9' C10' C11' 171.6(6) . . . . ?
N1' C9' C10' C15' -12.4(6) . . . . ?
N1' C17' C18' C19' 1.8(9) . . . . ?
N1' C17' C18' N2' 177.6(5) . . . . ?
N2' C18' C19' C8' -152.2(5) . . . . ?
N2' C18' C19' C20' 84.8(6) . . . . ?
O1' C7' C8' C9' -17.7(8) . . . . ?
O1' C7' C8' C19' 104.5(6) . . . . ?
O4' C23' C24' C25' -142.8(6) . . . . ?
O4' C23' C24' C29' 33.5(9) . . . . ?
O5' C30' C31' C32' -20.9(9) . . . . ?
O5' C30' C31' C36' 160.1(6) . . . . ?
