#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/57/4025717.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_4025717
loop_
_publ_author_name
'Huan-Rui Pan'
'Yong-Jia Li'
'Cai-Xia Yan'
'Juan Xing'
'Ying Cheng'
_publ_section_title
;
 Multicomponent Reaction of Imidazo[1,5-a]pyridine Carbenes with Aldehydes
 and Dimethyl Acetylenedicarboxylate or Allenoates: A Straightforward
 Approach to Fully Substituted Furans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6644
_journal_page_last               6652
_journal_paper_doi               10.1021/jo1014933
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C32 H28 N2 O9'
_chemical_formula_weight         584.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5058(17)
_cell_length_b                   13.765(3)
_cell_length_c                   25.132(5)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.565
_cell_measurement_theta_min      1.691
_cell_volume                     2909.7(11)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21080
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.6380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                4430
_reflns_number_total             5129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1014933_si_001.cif
_cod_data_source_block           r080528a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2909.6(10)
_cod_database_code               4025717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.13890(14) 0.99312(9) 0.06055(5) 0.0224(3) Uani 1 1 d . . .
O2 O -0.19586(19) 1.17529(10) 0.08389(6) 0.0404(4) Uani 1 1 d . . .
O3 O -0.06447(17) 1.16140(9) 0.16907(5) 0.0319(3) Uani 1 1 d . . .
O4 O -0.09918(15) 0.97163(10) 0.23304(5) 0.0287(3) Uani 1 1 d . . .
O5 O 0.15574(17) 0.94738(13) 0.22254(6) 0.0499(5) Uani 1 1 d . . .
O6 O -0.06550(15) 0.47114(9) 0.16569(5) 0.0281(3) Uani 1 1 d . . .
O7 O 0.18214(15) 0.45454(10) 0.14475(5) 0.0299(3) Uani 1 1 d . . .
O8 O 0.40895(14) 0.60467(10) 0.09111(5) 0.0271(3) Uani 1 1 d . . .
O9 O 0.24484(15) 0.53877(10) 0.02081(5) 0.0289(3) Uani 1 1 d . . .
N1 N 0.01751(17) 0.77114(11) 0.12628(6) 0.0205(3) Uani 1 1 d . . .
N2 N 0.30864(18) 0.78930(12) 0.03820(6) 0.0272(4) Uani 1 1 d . . .
C1 C -0.1877(2) 0.90648(14) -0.03984(7) 0.0248(4) Uani 1 1 d . . .
H1 H -0.1767 0.9736 -0.0374 0.030 Uiso 1 1 calc R . .
C2 C -0.2385(2) 0.86344(15) -0.08942(7) 0.0298(5) Uani 1 1 d . . .
H2 H -0.2615 0.9021 -0.1199 0.036 Uiso 1 1 calc R . .
C3 C -0.2554(2) 0.76318(15) -0.09398(8) 0.0314(5) Uani 1 1 d . . .
H3 H -0.2879 0.7348 -0.1274 0.038 Uiso 1 1 calc R . .
C4 C -0.2233(2) 0.70574(14) -0.04816(8) 0.0290(4) Uani 1 1 d . . .
H4 H -0.2356 0.6387 -0.0508 0.035 Uiso 1 1 calc R . .
C5 C -0.1730(2) 0.74824(13) 0.00153(7) 0.0246(4) Uani 1 1 d . . .
H5 H -0.1523 0.7092 0.0320 0.029 Uiso 1 1 calc R . .
C6 C -0.1528(2) 0.84894(13) 0.00661(7) 0.0201(4) Uani 1 1 d . . .
C7 C -0.1062(2) 0.89495(13) 0.05925(7) 0.0198(4) Uani 1 1 d . . .
C8 C -0.0429(2) 0.86425(13) 0.11046(7) 0.0200(4) Uani 1 1 d . . .
C9 C -0.0438(2) 0.94753(13) 0.14529(7) 0.0217(4) Uani 1 1 d . . .
C10 C -0.1020(2) 1.02294(13) 0.11307(7) 0.0229(4) Uani 1 1 d . . .
C11 C -0.1181(2) 1.12658(14) 0.12563(7) 0.0264(4) Uani 1 1 d . . .
C12 C -0.2057(3) 1.28004(15) 0.09028(9) 0.0501(7) Uani 1 1 d . . .
H12A H -0.2678 1.2945 0.1182 0.075 Uiso 1 1 calc R . .
H12B H -0.2552 1.3085 0.0571 0.075 Uiso 1 1 calc R . .
H12C H -0.1007 1.3063 0.0998 0.075 Uiso 1 1 calc R . .
C13 C 0.0173(2) 0.95493(14) 0.20427(7) 0.0258(4) Uani 1 1 d . . .
C14 C -0.0461(3) 0.98285(19) 0.29066(8) 0.0428(6) Uani 1 1 d . . .
H14A H 0.0044 0.9240 0.3048 0.064 Uiso 1 1 calc R . .
H14B H -0.1360 0.9963 0.3085 0.064 Uiso 1 1 calc R . .
H14C H 0.0282 1.0357 0.2966 0.064 Uiso 1 1 calc R . .
C15 C -0.0147(2) 0.73148(13) 0.17616(7) 0.0220(4) Uani 1 1 d . . .
C16 C -0.1675(2) 0.73938(14) 0.18985(8) 0.0283(4) Uani 1 1 d . . .
H16 H -0.2481 0.7690 0.1664 0.034 Uiso 1 1 calc R . .
C17 C -0.1980(3) 0.70271(15) 0.23875(9) 0.0384(5) Uani 1 1 d . . .
H17 H -0.2994 0.7084 0.2481 0.046 Uiso 1 1 calc R . .
C18 C -0.0790(3) 0.65768(16) 0.27377(9) 0.0440(6) Uani 1 1 d . . .
H18 H -0.1005 0.6334 0.3065 0.053 Uiso 1 1 calc R . .
C19 C 0.0717(3) 0.64892(16) 0.26000(8) 0.0404(6) Uani 1 1 d . . .
H19 H 0.1511 0.6179 0.2833 0.048 Uiso 1 1 calc R . .
C20 C 0.1055(2) 0.68614(14) 0.21153(7) 0.0294(4) Uani 1 1 d . . .
H20 H 0.2075 0.6809 0.2027 0.035 Uiso 1 1 calc R . .
C21 C 0.1364(2) 0.72907(13) 0.09902(7) 0.0213(4) Uani 1 1 d . . .
C22 C 0.2648(2) 0.79640(13) 0.08737(7) 0.0226(4) Uani 1 1 d . . .
C23 C 0.3358(2) 0.85995(14) 0.12716(8) 0.0290(4) Uani 1 1 d . . .
H23 H 0.3023 0.8622 0.1607 0.035 Uiso 1 1 calc R . .
C24 C 0.4576(2) 0.91964(15) 0.11543(9) 0.0356(5) Uani 1 1 d . . .
H24 H 0.5087 0.9620 0.1412 0.043 Uiso 1 1 calc R . .
C25 C 0.5015(2) 0.91493(15) 0.06469(9) 0.0364(5) Uani 1 1 d . . .
H25 H 0.5807 0.9554 0.0554 0.044 Uiso 1 1 calc R . .
C26 C 0.4256(2) 0.84905(15) 0.02801(8) 0.0329(5) Uani 1 1 d . . .
H26 H 0.4575 0.8459 -0.0058 0.039 Uiso 1 1 calc R . .
C27 C 0.1332(2) 0.63362(13) 0.08562(7) 0.0209(4) Uani 1 1 d . . .
C28 C 0.2655(2) 0.58822(13) 0.06124(7) 0.0224(4) Uani 1 1 d . . .
C29 C 0.5432(2) 0.56542(18) 0.06887(9) 0.0413(5) Uani 1 1 d . . .
H29A H 0.5280 0.4970 0.0627 0.062 Uiso 1 1 calc R . .
H29B H 0.6389 0.5759 0.0937 0.062 Uiso 1 1 calc R . .
H29C H 0.5517 0.5973 0.0355 0.062 Uiso 1 1 calc R . .
C30 C -0.0006(2) 0.56495(13) 0.09292(7) 0.0229(4) Uani 1 1 d . . .
H30A H -0.0353 0.5311 0.0594 0.027 Uiso 1 1 calc R . .
H30B H -0.0899 0.6019 0.1021 0.027 Uiso 1 1 calc R . .
C31 C 0.0516(2) 0.49141(13) 0.13689(7) 0.0233(4) Uani 1 1 d . . .
C32 C -0.0215(2) 0.40441(16) 0.21070(8) 0.0336(5) Uani 1 1 d . . .
H32A H -0.0036 0.3408 0.1971 0.050 Uiso 1 1 calc R . .
H32B H -0.1059 0.4015 0.2321 0.050 Uiso 1 1 calc R . .
H32C H 0.0738 0.4271 0.2324 0.050 Uiso 1 1 calc R . .
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
C10 O1 C7 107.29(13) . . ?
C11 O2 C12 116.19(15) . . ?
C13 O4 C14 114.34(15) . . ?
C31 O6 C32 114.98(14) . . ?
C28 O8 C29 114.92(15) . . ?
C8 N1 C21 119.09(14) . . ?
C8 N1 C15 118.87(14) . . ?
C21 N1 C15 120.54(14) . . ?
C26 N2 C22 116.38(17) . . ?
C2 C1 C6 120.25(17) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 120.78(18) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.41(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.13(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.11(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.31(16) . . ?
C5 C6 C7 121.51(16) . . ?
C1 C6 C7 120.07(16) . . ?
O1 C7 C8 109.17(14) . . ?
O1 C7 C6 114.54(14) . . ?
C8 C7 C6 136.19(16) . . ?
C7 C8 N1 127.73(15) . . ?
C7 C8 C9 106.54(15) . . ?
N1 C8 C9 125.69(15) . . ?
C10 C9 C8 106.20(15) . . ?
C10 C9 C13 125.24(16) . . ?
C8 C9 C13 128.41(16) . . ?
C9 C10 O1 110.73(15) . . ?
C9 C10 C11 130.37(16) . . ?
O1 C10 C11 118.73(15) . . ?
O3 C11 O2 125.65(18) . . ?
O3 C11 C10 122.67(17) . . ?
O2 C11 C10 111.68(15) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 O4 124.97(17) . . ?
O5 C13 C9 123.16(17) . . ?
O4 C13 C9 111.86(15) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.80(17) . . ?
C16 C15 N1 119.52(16) . . ?
C20 C15 N1 120.67(16) . . ?
C17 C16 C15 119.57(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.82(19) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.66(19) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C27 C21 N1 121.55(16) . . ?
C27 C21 C22 122.75(16) . . ?
N1 C21 C22 115.69(15) . . ?
N2 C22 C23 123.59(17) . . ?
N2 C22 C21 116.44(16) . . ?
C23 C22 C21 119.94(16) . . ?
C24 C23 C22 118.42(19) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 118.73(19) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 118.85(19) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N2 C26 C25 124.01(19) . . ?
N2 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C21 C27 C28 121.20(16) . . ?
C21 C27 C30 124.32(16) . . ?
C28 C27 C30 114.47(15) . . ?
O9 C28 O8 124.34(16) . . ?
O9 C28 C27 123.61(16) . . ?
O8 C28 C27 111.97(15) . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 C31 111.23(14) . . ?
C27 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C27 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O7 C31 O6 124.07(17) . . ?
O7 C31 C30 124.15(17) . . ?
O6 C31 C30 111.78(15) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O1 C10 1.373(2) . ?
O1 C7 1.381(2) . ?
O2 C11 1.335(2) . ?
O2 C12 1.455(2) . ?
O3 C11 1.217(2) . ?
O4 C13 1.331(2) . ?
O4 C14 1.460(2) . ?
O5 C13 1.203(2) . ?
O6 C31 1.345(2) . ?
O6 C32 1.462(2) . ?
O7 C31 1.210(2) . ?
O8 C28 1.353(2) . ?
O8 C29 1.448(2) . ?
O9 C28 1.214(2) . ?
N1 C8 1.415(2) . ?
N1 C21 1.426(2) . ?
N1 C15 1.431(2) . ?
N2 C26 1.345(3) . ?
N2 C22 1.346(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.405(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.467(2) . ?
C7 C8 1.385(2) . ?
C8 C9 1.443(2) . ?
C9 C10 1.363(3) . ?
C9 C13 1.499(3) . ?
C10 C11 1.472(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.397(3) . ?
C15 C20 1.398(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C27 1.356(3) . ?
C21 C22 1.494(2) . ?
C22 C23 1.396(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.496(2) . ?
C27 C30 1.511(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.515(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
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
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 177.39(17) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 -177.22(17) . . . . ?
C10 O1 C7 C8 -2.43(18) . . . . ?
C10 O1 C7 C6 174.60(14) . . . . ?
C5 C6 C7 O1 -160.58(15) . . . . ?
C1 C6 C7 O1 15.6(2) . . . . ?
C5 C6 C7 C8 15.4(3) . . . . ?
C1 C6 C7 C8 -168.44(19) . . . . ?
O1 C7 C8 N1 -175.07(15) . . . . ?
C6 C7 C8 N1 8.8(3) . . . . ?
O1 C7 C8 C9 2.66(18) . . . . ?
C6 C7 C8 C9 -173.44(19) . . . . ?
C21 N1 C8 C7 53.2(2) . . . . ?
C15 N1 C8 C7 -140.74(18) . . . . ?
C21 N1 C8 C9 -124.17(18) . . . . ?
C15 N1 C8 C9 41.9(2) . . . . ?
C7 C8 C9 C10 -1.88(19) . . . . ?
N1 C8 C9 C10 175.91(16) . . . . ?
C7 C8 C9 C13 -177.54(17) . . . . ?
N1 C8 C9 C13 0.3(3) . . . . ?
C8 C9 C10 O1 0.4(2) . . . . ?
C13 C9 C10 O1 176.26(15) . . . . ?
C8 C9 C10 C11 -174.64(18) . . . . ?
C13 C9 C10 C11 1.2(3) . . . . ?
C7 O1 C10 C9 1.21(19) . . . . ?
C7 O1 C10 C11 176.92(15) . . . . ?
C12 O2 C11 O3 4.9(3) . . . . ?
C12 O2 C11 C10 -174.59(19) . . . . ?
C9 C10 C11 O3 6.8(3) . . . . ?
O1 C10 C11 O3 -167.94(17) . . . . ?
C9 C10 C11 O2 -173.74(19) . . . . ?
O1 C10 C11 O2 11.5(2) . . . . ?
C14 O4 C13 O5 1.3(3) . . . . ?
C14 O4 C13 C9 -178.02(17) . . . . ?
C10 C9 C13 O5 -109.2(2) . . . . ?
C8 C9 C13 O5 65.7(3) . . . . ?
C10 C9 C13 O4 70.1(2) . . . . ?
C8 C9 C13 O4 -115.0(2) . . . . ?
C8 N1 C15 C16 43.7(2) . . . . ?
C21 N1 C15 C16 -150.41(17) . . . . ?
C8 N1 C15 C20 -135.47(18) . . . . ?
C21 N1 C15 C20 30.4(2) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
N1 C15 C16 C17 -178.67(17) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C15 -0.9(3) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
N1 C15 C20 C19 179.42(18) . . . . ?
C8 N1 C21 C27 -138.80(17) . . . . ?
C15 N1 C21 C27 55.3(2) . . . . ?
C8 N1 C21 C22 42.3(2) . . . . ?
C15 N1 C21 C22 -123.56(17) . . . . ?
C26 N2 C22 C23 -1.2(3) . . . . ?
C26 N2 C22 C21 -179.15(16) . . . . ?
C27 C21 C22 N2 44.1(2) . . . . ?
N1 C21 C22 N2 -137.04(16) . . . . ?
C27 C21 C22 C23 -133.92(19) . . . . ?
N1 C21 C22 C23 45.0(2) . . . . ?
N2 C22 C23 C24 0.5(3) . . . . ?
C21 C22 C23 C24 178.30(17) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C22 N2 C26 C25 0.5(3) . . . . ?
C24 C25 C26 N2 1.0(3) . . . . ?
N1 C21 C27 C28 -174.78(15) . . . . ?
C22 C21 C27 C28 4.0(3) . . . . ?
N1 C21 C27 C30 6.0(3) . . . . ?
C22 C21 C27 C30 -175.21(16) . . . . ?
C29 O8 C28 O9 5.2(3) . . . . ?
C29 O8 C28 C27 -178.03(16) . . . . ?
C21 C27 C28 O9 -130.19(19) . . . . ?
C30 C27 C28 O9 49.1(2) . . . . ?
C21 C27 C28 O8 53.0(2) . . . . ?
C30 C27 C28 O8 -127.65(16) . . . . ?
C21 C27 C30 C31 -110.46(19) . . . . ?
C28 C27 C30 C31 70.24(19) . . . . ?
C32 O6 C31 O7 3.8(3) . . . . ?
C32 O6 C31 C30 -176.99(15) . . . . ?
C27 C30 C31 O7 -37.7(2) . . . . ?
C27 C30 C31 O6 143.09(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659280
