#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/04/7060403.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_7060403
loop_
_publ_author_name
'Ye, Rong'
'Sun, Jing'
'Han, Ying'
'Yan, Chao-Guo'
_publ_section_title
;
 Molecular diversity of TEMPO-mediated cycloaddition of ketohydrazones and
 3-phenacylideneoxindoles
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5075
_journal_page_last               5080
_journal_paper_doi               10.1039/D0NJ06036D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C40 H41 N3 O2'
_chemical_formula_sum            'C40 H41 N3 O2'
_chemical_formula_weight         595.76
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.480(5)
_cell_angle_beta                 90.201(6)
_cell_angle_gamma                116.475(5)
_cell_formula_units_Z            4
_cell_length_a                   14.062(3)
_cell_length_b                   15.079(3)
_cell_length_c                   18.326(4)
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.29
_cell_measurement_theta_min      2.45
_cell_volume                     3389.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.2148
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42663
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.627
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0055(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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2710
_refine_ls_R_factor_gt           0.0898
_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)+(0.0583P)²+1.0868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4942
_reflns_number_total             13162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06036d2.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7060394--7060404.cif.'
_cod_original_cell_volume        3390.0(12)
_cod_database_code               7060403
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.987
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 -0.1557(4) -0.2582(4) 0.3097(2) 0.0713(13) Uani 1 1 d . . . . .
H1 H -0.1624 -0.2065 0.2932 0.086 Uiso 1 1 calc R U . . .
C2 C -0.2296(4) -0.3584(5) 0.2810(3) 0.0906(16) Uani 1 1 d . . . . .
H2 H -0.2843 -0.3736 0.2447 0.109 Uiso 1 1 calc R U . . .
C3 C -0.2225(5) -0.4343(4) 0.3057(4) 0.1066(19) Uani 1 1 d . . . . .
H3 H -0.2726 -0.5015 0.2869 0.128 Uiso 1 1 calc R U . . .
C4 C -0.1422(5) -0.4121(4) 0.3580(4) 0.1072(19) Uani 1 1 d . . . . .
H4 H -0.1373 -0.4642 0.3750 0.129 Uiso 1 1 calc R U . . .
C5 C -0.0670(4) -0.3118(4) 0.3863(3) 0.0806(14) Uani 1 1 d . . . . .
H5 H -0.0122 -0.2975 0.4222 0.097 Uiso 1 1 calc R U . . .
C6 C -0.0726(3) -0.2337(3) 0.3620(2) 0.0533(11) Uani 1 1 d . . . . .
C7 C 0.0069(3) -0.1238(3) 0.3887(2) 0.0580(11) Uani 1 1 d . . . . .
H7A H 0.0398 -0.0984 0.3458 0.070 Uiso 1 1 calc R U . . .
H7B H -0.0314 -0.0859 0.4085 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1959(3) -0.0665(3) 0.4353(2) 0.0485(10) Uani 1 1 d . . . . .
C9 C 0.2605(3) -0.0453(3) 0.51025(19) 0.0434(10) Uani 1 1 d . . . . .
C10 C 0.1733(3) -0.0686(3) 0.5633(2) 0.0440(10) Uani 1 1 d . . . . .
C11 C 0.1736(3) -0.0659(3) 0.6392(2) 0.0567(11) Uani 1 1 d . . . . .
H11 H 0.2370 -0.0467 0.6681 0.068 Uiso 1 1 calc R U . . .
C12 C 0.0789(3) -0.0921(3) 0.6717(2) 0.0656(12) Uani 1 1 d . . . . .
H12 H 0.0791 -0.0895 0.7229 0.079 Uiso 1 1 calc R U . . .
C13 C -0.0153(3) -0.1221(3) 0.6291(2) 0.0691(13) Uani 1 1 d . . . . .
H13 H -0.0779 -0.1379 0.6522 0.083 Uiso 1 1 calc R U . . .
C14 C -0.0190(3) -0.1291(3) 0.5525(2) 0.0612(12) Uani 1 1 d . . . . .
H14 H -0.0829 -0.1516 0.5232 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0765(3) -0.1011(3) 0.5219(2) 0.0468(10) Uani 1 1 d . . . . .
C16 C 0.3558(3) 0.0613(3) 0.52397(19) 0.0433(10) Uani 1 1 d . . . . .
H16 H 0.3976 0.0604 0.4814 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3257(3) 0.1464(3) 0.52382(19) 0.0482(10) Uani 1 1 d . . . . .
C18 C 0.4125(3) 0.2500(3) 0.5303(2) 0.0496(10) Uani 1 1 d . . . . .
C19 C 0.5108(4) 0.2694(3) 0.5057(2) 0.0620(12) Uani 1 1 d . . . . .
H19 H 0.5227 0.2160 0.4804 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5921(4) 0.3684(4) 0.5184(3) 0.0802(14) Uani 1 1 d . . . . .
H20 H 0.6578 0.3802 0.5009 0.096 Uiso 1 1 calc R U . . .
C21 C 0.5781(5) 0.4496(4) 0.5563(3) 0.0835(16) Uani 1 1 d . . . . .
C22 C 0.6701(4) 0.5566(4) 0.5730(3) 0.134(2) Uani 1 1 d . . . . .
H22A H 0.7099 0.5689 0.6197 0.201 Uiso 1 1 calc R U . . .
H22B H 0.6424 0.6049 0.5762 0.201 Uiso 1 1 calc R U . . .
H22C H 0.7160 0.5635 0.5336 0.201 Uiso 1 1 calc R U . . .
C23 C 0.4785(5) 0.4294(4) 0.5802(3) 0.0919(16) Uani 1 1 d . . . . .
H23 H 0.4666 0.4827 0.6059 0.110 Uiso 1 1 calc R U . . .
C24 C 0.3971(4) 0.3318(4) 0.5666(3) 0.0768(13) Uani 1 1 d . . . . .
H24 H 0.3305 0.3205 0.5820 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2218(4) -0.2628(4) 0.4016(3) 0.0755(13) Uani 1 1 d . . . . .
H25 H 0.2520 -0.2209 0.3684 0.091 Uiso 1 1 calc R U . . .
C26 C 0.1593(5) -0.3647(5) 0.3747(3) 0.1012(17) Uani 1 1 d . . . . .
H26 H 0.1480 -0.3911 0.3233 0.121 Uiso 1 1 calc R U . . .
C27 C 0.1132(4) -0.4285(4) 0.4214(4) 0.0968(17) Uani 1 1 d . . . . .
H27 H 0.0713 -0.4978 0.4024 0.116 Uiso 1 1 calc R U . . .
C28 C 0.1300(4) -0.3882(4) 0.4969(4) 0.0902(16) Uani 1 1 d . . . . .
H28 H 0.0990 -0.4304 0.5297 0.108 Uiso 1 1 calc R U . . .
C29 C 0.1930(3) -0.2850(4) 0.5246(3) 0.0726(13) Uani 1 1 d . . . . .
H29 H 0.2031 -0.2583 0.5760 0.087 Uiso 1 1 calc R U . . .
C30 C 0.2404(3) -0.2219(3) 0.4773(2) 0.0503(10) Uani 1 1 d . . . . .
C31 C 0.4326(3) -0.0108(3) 0.6068(2) 0.0460(10) Uani 1 1 d . . . . .
C32 C 0.5077(3) 0.0031(3) 0.6713(2) 0.0630(12) Uani 1 1 d . . . . .
H32A H 0.5718 0.0023 0.6526 0.076 Uiso 1 1 calc R U . . .
H32B H 0.4742 -0.0530 0.6960 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5381(4) 0.1029(4) 0.7279(2) 0.0821(14) Uani 1 1 d . . . . .
H33A H 0.5647 0.0988 0.7754 0.098 Uiso 1 1 calc R U . . .
H33B H 0.5956 0.1575 0.7107 0.098 Uiso 1 1 calc R U . . .
C34 C 0.4477(3) 0.1277(3) 0.7395(2) 0.0605(12) Uani 1 1 d . . . . .
H34 H 0.3885 0.0649 0.7471 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4572(3) 0.2091(3) 0.8086(2) 0.0656(12) Uani 1 1 d . . . . .
C36 C 0.4848(4) 0.1829(4) 0.8795(2) 0.1165(19) Uani 1 1 d . . . . .
H36A H 0.5547 0.1864 0.8789 0.175 Uiso 1 1 calc R U . . .
H36B H 0.4333 0.1153 0.8816 0.175 Uiso 1 1 calc R U . . .
H36C H 0.4839 0.2304 0.9227 0.175 Uiso 1 1 calc R U . . .
C37 C 0.5438(4) 0.3126(4) 0.8059(3) 0.121(2) Uani 1 1 d . . . . .
H37A H 0.5169 0.3433 0.7756 0.181 Uiso 1 1 calc R U . . .
H37B H 0.6034 0.3062 0.7847 0.181 Uiso 1 1 calc R U . . .
H37C H 0.5663 0.3543 0.8557 0.181 Uiso 1 1 calc R U . . .
C38 C 0.3502(4) 0.2094(5) 0.8142(3) 0.129(2) Uani 1 1 d . . . . .
H38A H 0.3511 0.2509 0.8616 0.194 Uiso 1 1 calc R U . . .
H38B H 0.2953 0.1411 0.8102 0.194 Uiso 1 1 calc R U . . .
H38C H 0.3362 0.2362 0.7744 0.194 Uiso 1 1 calc R U . . .
C39 C 0.4107(3) 0.1440(3) 0.66623(19) 0.0538(11) Uani 1 1 d . . . . .
H39A H 0.4474 0.2159 0.6664 0.065 Uiso 1 1 calc R U . . .
H39B H 0.3348 0.1241 0.6648 0.065 Uiso 1 1 calc R U . . .
C40 C 0.4313(3) 0.0838(3) 0.59435(18) 0.0440(10) Uani 1 1 d . . . . .
H40 H 0.5035 0.1274 0.5836 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5807(4) 0.3431(4) 0.0766(3) 0.0793(14) Uani 1 1 d . . . . .
H41 H 0.5345 0.2793 0.0843 0.095 Uiso 1 1 calc R U . . .
C42 C 0.6807(4) 0.3614(4) 0.0575(3) 0.0981(17) Uani 1 1 d . . . . .
H42 H 0.7031 0.3115 0.0542 0.118 Uiso 1 1 calc R U . . .
C43 C 0.7472(4) 0.4537(5) 0.0435(3) 0.1108(19) Uani 1 1 d . . . . .
H43 H 0.8148 0.4667 0.0295 0.133 Uiso 1 1 calc R U . . .
C44 C 0.7134(5) 0.5272(4) 0.0502(3) 0.109(2) Uani 1 1 d . . . . .
H44 H 0.7589 0.5905 0.0414 0.131 Uiso 1 1 calc R U . . .
C45 C 0.6133(4) 0.5082(3) 0.0697(3) 0.0830(15) Uani 1 1 d . . . . .
H45 H 0.5904 0.5579 0.0728 0.100 Uiso 1 1 calc R U . . .
C46 C 0.5472(4) 0.4164(3) 0.0847(2) 0.0595(12) Uani 1 1 d . . . . .
C47 C 0.4387(3) 0.4004(3) 0.1066(2) 0.0720(13) Uani 1 1 d . . . . .
H47A H 0.4481 0.4473 0.1539 0.086 Uiso 1 1 calc R U . . .
H47B H 0.4049 0.4178 0.0694 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2879(3) 0.2301(3) 0.0607(3) 0.0543(11) Uani 1 1 d . . . . .
C49 C 0.2160(3) 0.1393(3) 0.0938(2) 0.0466(10) Uani 1 1 d . . . . .
C50 C 0.2780(3) 0.1638(3) 0.1691(2) 0.0498(10) Uani 1 1 d . . . . .
C51 C 0.2615(3) 0.1145(3) 0.2270(2) 0.0592(12) Uani 1 1 d . . . . .
H51 H 0.2040 0.0504 0.2224 0.071 Uiso 1 1 calc R U . . .
C52 C 0.3305(4) 0.1601(4) 0.2920(2) 0.0755(13) Uani 1 1 d . . . . .
H52 H 0.3188 0.1270 0.3312 0.091 Uiso 1 1 calc R U . . .
C53 C 0.4159(4) 0.2541(4) 0.2990(3) 0.0840(15) Uani 1 1 d . . . . .
H53 H 0.4624 0.2836 0.3428 0.101 Uiso 1 1 calc R U . . .
C54 C 0.4342(3) 0.3061(3) 0.2418(3) 0.0730(13) Uani 1 1 d . . . . .
H54 H 0.4918 0.3701 0.2465 0.088 Uiso 1 1 calc R U . . .
C55 C 0.3644(3) 0.2597(3) 0.1784(2) 0.0560(11) Uani 1 1 d . . . . .
C56 C 0.1887(3) 0.0398(3) 0.0362(2) 0.0474(10) Uani 1 1 d . . . . .
H56 H 0.1547 0.0440 -0.0089 0.057 Uiso 1 1 calc R U . . .
C57 C 0.2872(3) 0.0291(3) 0.0128(2) 0.0523(11) Uani 1 1 d . . . . .
C58 C 0.2788(4) -0.0492(3) -0.0550(2) 0.0535(11) Uani 1 1 d . . . . .
C59 C 0.3653(4) -0.0687(4) -0.0691(3) 0.0789(14) Uani 1 1 d . . . . .
H59 H 0.4267 -0.0344 -0.0354 0.095 Uiso 1 1 calc R U . . .
C60 C 0.3619(5) -0.1373(4) -0.1316(4) 0.0920(16) Uani 1 1 d . . . . .
H60 H 0.4217 -0.1478 -0.1399 0.110 Uiso 1 1 calc R U . . .
C61 C 0.2730(5) -0.1907(4) -0.1820(3) 0.0876(15) Uani 1 1 d . . . . .
C62 C 0.2710(5) -0.2671(4) -0.2505(3) 0.142(2) Uani 1 1 d . . . . .
H62A H 0.2639 -0.2448 -0.2948 0.214 Uiso 1 1 calc R U . . .
H62B H 0.2116 -0.3321 -0.2516 0.214 Uiso 1 1 calc R U . . .
H62C H 0.3363 -0.2727 -0.2483 0.214 Uiso 1 1 calc R U . . .
C63 C 0.1871(4) -0.1712(4) -0.1681(3) 0.0868(15) Uani 1 1 d . . . . .
H63 H 0.1257 -0.2061 -0.2018 0.104 Uiso 1 1 calc R U . . .
C64 C 0.1892(4) -0.1011(3) -0.1054(3) 0.0694(13) Uani 1 1 d . . . . .
H64 H 0.1301 -0.0894 -0.0976 0.083 Uiso 1 1 calc R U . . .
C65 C 0.1279(4) 0.3099(4) 0.1025(3) 0.0924(17) Uani 1 1 d . . . . .
H65 H 0.1295 0.2955 0.0509 0.111 Uiso 1 1 calc R U . . .
C66 C 0.1344(6) 0.4010(4) 0.1377(4) 0.148(3) Uani 1 1 d . . . . .
H66 H 0.1405 0.4483 0.1099 0.177 Uiso 1 1 calc R U . . .
C67 C 0.1320(7) 0.4239(5) 0.2130(4) 0.171(3) Uani 1 1 d . . . . .
H67 H 0.1382 0.4870 0.2369 0.205 Uiso 1 1 calc R U . . .
C68 C 0.1204(5) 0.3528(5) 0.2534(3) 0.125(2) Uani 1 1 d . . . . .
H68 H 0.1158 0.3669 0.3047 0.150 Uiso 1 1 calc R U . . .
C69 C 0.1154(4) 0.2611(4) 0.2189(3) 0.0800(14) Uani 1 1 d . . . . .
H69 H 0.1097 0.2141 0.2469 0.096 Uiso 1 1 calc R U . . .
C70 C 0.1188(3) 0.2390(3) 0.1423(2) 0.0563(11) Uani 1 1 d . . . . .
C71 C 0.0340(3) -0.0250(3) 0.1131(2) 0.0527(11) Uani 1 1 d . . . . .
C72 C -0.0510(3) -0.1093(3) 0.1426(3) 0.0693(13) Uani 1 1 d . . . . .
H72A H -0.0477 -0.0873 0.1965 0.083 Uiso 1 1 calc R U . . .
H72B H -0.1206 -0.1234 0.1208 0.083 Uiso 1 1 calc R U . . .
C73 C -0.0387(3) -0.2046(3) 0.1253(2) 0.0704(13) Uani 1 1 d . . . . .
H73A H -0.0637 -0.2375 0.0730 0.085 Uiso 1 1 calc R U . . .
H73B H -0.0841 -0.2504 0.1551 0.085 Uiso 1 1 calc R U . . .
C74 C 0.0732(3) -0.1887(3) 0.1398(2) 0.0596(12) Uani 1 1 d . . . . .
H74 H 0.0952 -0.1527 0.1924 0.072 Uiso 1 1 calc R U . . .
C75 C 0.0886(3) -0.2847(3) 0.1339(3) 0.0642(12) Uani 1 1 d . . . . .
C76 C 0.0553(4) -0.3492(4) 0.0545(3) 0.1138(19) Uani 1 1 d . . . . .
H76A H 0.1018 -0.3124 0.0212 0.171 Uiso 1 1 calc R U . . .
H76B H -0.0169 -0.3649 0.0395 0.171 Uiso 1 1 calc R U . . .
H76C H 0.0601 -0.4112 0.0526 0.171 Uiso 1 1 calc R U . . .
C77 C 0.0179(4) -0.3513(4) 0.1843(3) 0.1125(19) Uani 1 1 d . . . . .
H77A H 0.0287 -0.4106 0.1797 0.169 Uiso 1 1 calc R U . . .
H77B H -0.0557 -0.3714 0.1696 0.169 Uiso 1 1 calc R U . . .
H77C H 0.0364 -0.3136 0.2354 0.169 Uiso 1 1 calc R U . . .
C78 C 0.2032(4) -0.2559(4) 0.1555(3) 0.128(2) Uani 1 1 d . . . . .
H78A H 0.2111 -0.3163 0.1537 0.191 Uiso 1 1 calc R U . . .
H78B H 0.2249 -0.2142 0.2054 0.191 Uiso 1 1 calc R U . . .
H78C H 0.2471 -0.2189 0.1213 0.191 Uiso 1 1 calc R U . . .
C79 C 0.1499(3) -0.1146(3) 0.0953(2) 0.0575(11) Uani 1 1 d . . . . .
H79A H 0.1699 -0.1529 0.0547 0.069 Uiso 1 1 calc R U . . .
H79B H 0.2145 -0.0671 0.1280 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1037(3) -0.0537(3) 0.0623(2) 0.0517(11) Uani 1 1 d . . . . .
H80 H 0.0570 -0.0999 0.0171 0.062 Uiso 1 1 calc R U . . .
N1 N 0.0910(2) -0.1027(2) 0.44543(16) 0.0478(8) Uani 1 1 d . . . . .
N2 N 0.3108(2) -0.1155(2) 0.50308(16) 0.0475(8) Uani 1 1 d . . . . .
N3 N 0.3777(2) -0.1008(3) 0.56684(18) 0.0514(8) Uani 1 1 d . . . . .
N4 N 0.3670(3) 0.2986(2) 0.11411(19) 0.0587(9) Uani 1 1 d . . . . .
N5 N 0.1113(2) 0.1424(2) 0.10180(16) 0.0497(8) Uani 1 1 d . . . . .
N6 N 0.0353(2) 0.0622(3) 0.13100(17) 0.0543(9) Uani 1 1 d . . . . .
O1 O 0.2337(2) -0.0513(2) 0.37623(14) 0.0638(8) Uani 1 1 d . . . . .
O2 O 0.2320(2) 0.1289(2) 0.52160(16) 0.0736(9) Uani 1 1 d . . . . .
O3 O 0.2727(2) 0.2408(2) -0.00251(16) 0.0712(8) Uani 1 1 d . . . . .
O4 O 0.3743(2) 0.0854(2) 0.04809(16) 0.0751(9) 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
C6 C1 C2 121.2(5) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 C7 124.0(4) . . ?
C1 C6 C7 118.4(4) . . ?
N1 C7 C6 115.7(3) . . ?
N1 C7 H7A 108.4 . . ?
C6 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
O1 C8 N1 125.5(3) . . ?
O1 C8 C9 125.4(4) . . ?
N1 C8 C9 109.1(3) . . ?
N2 C9 C10 113.1(3) . . ?
N2 C9 C16 104.2(3) . . ?
C10 C9 C16 120.0(3) . . ?
N2 C9 C8 108.8(3) . . ?
C10 C9 C8 101.3(3) . . ?
C16 C9 C8 109.1(3) . . ?
C11 C10 C15 118.2(3) . . ?
C11 C10 C9 133.4(3) . . ?
C15 C10 C9 108.4(3) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 116.8(4) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C10 123.5(3) . . ?
C14 C15 N1 126.1(4) . . ?
C10 C15 N1 110.3(3) . . ?
C17 C16 C9 114.5(3) . . ?
C17 C16 C40 112.1(3) . . ?
C9 C16 C40 112.0(3) . . ?
C17 C16 H16 105.8 . . ?
C9 C16 H16 105.8 . . ?
C40 C16 H16 105.8 . . ?
O2 C17 C18 121.7(4) . . ?
O2 C17 C16 120.2(4) . . ?
C18 C17 C16 118.0(4) . . ?
C19 C18 C24 118.1(4) . . ?
C19 C18 C17 123.0(4) . . ?
C24 C18 C17 118.7(4) . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C23 117.5(5) . . ?
C20 C21 C22 120.6(6) . . ?
C23 C21 C22 121.8(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C21 C23 H23 119.5 . . ?
C23 C24 C18 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C18 C24 H24 119.4 . . ?
C26 C25 C30 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C30 C25 H25 119.8 . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 118.4(5) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 118.5(4) . . ?
C29 C30 N2 123.1(4) . . ?
C25 C30 N2 118.4(4) . . ?
N3 C31 C40 126.1(3) . . ?
N3 C31 C32 117.9(4) . . ?
C40 C31 C32 116.0(3) . . ?
C31 C32 C33 111.6(3) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 113.1(4) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 C39 109.9(3) . . ?
C35 C34 C39 113.1(3) . . ?
C33 C34 H34 104.6 . . ?
C35 C34 H34 104.6 . . ?
C39 C34 H34 104.6 . . ?
C37 C35 C38 111.2(4) . . ?
C37 C35 C36 107.1(4) . . ?
C38 C35 C36 107.8(4) . . ?
C37 C35 C34 112.2(4) . . ?
C38 C35 C34 108.5(4) . . ?
C36 C35 C34 110.0(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 C40 114.1(3) . . ?
C34 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C34 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C31 C40 C16 111.6(3) . . ?
C31 C40 C39 111.7(3) . . ?
C16 C40 C39 114.3(3) . . ?
C31 C40 H40 106.2 . . ?
C16 C40 H40 106.2 . . ?
C39 C40 H40 106.2 . . ?
C46 C41 C42 121.5(5) . . ?
C46 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 119.0(5) . . ?
C45 C46 C47 117.5(5) . . ?
C41 C46 C47 123.5(4) . . ?
N4 C47 C46 115.6(4) . . ?
N4 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
N4 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
O3 C48 N4 125.8(4) . . ?
O3 C48 C49 125.6(4) . . ?
N4 C48 C49 108.4(3) . . ?
N5 C49 C50 112.1(3) . . ?
N5 C49 C48 107.0(3) . . ?
C50 C49 C48 101.9(3) . . ?
N5 C49 C56 104.8(3) . . ?
C50 C49 C56 121.0(3) . . ?
C48 C49 C56 109.3(3) . . ?
C51 C50 C55 118.4(4) . . ?
C51 C50 C49 133.6(4) . . ?
C55 C50 C49 107.9(3) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 117.5(4) . . ?
C55 C54 H54 121.2 . . ?
C53 C54 H54 121.2 . . ?
C54 C55 C50 122.7(4) . . ?
C54 C55 N4 127.1(4) . . ?
C50 C55 N4 110.2(4) . . ?
C57 C56 C49 112.8(3) . . ?
C57 C56 C80 113.9(3) . . ?
C49 C56 C80 111.4(3) . . ?
C57 C56 H56 106.0 . . ?
C49 C56 H56 106.0 . . ?
C80 C56 H56 106.0 . . ?
O4 C57 C58 119.3(4) . . ?
O4 C57 C56 120.3(4) . . ?
C58 C57 C56 120.3(4) . . ?
C64 C58 C59 118.1(4) . . ?
C64 C58 C57 122.4(4) . . ?
C59 C58 C57 119.4(4) . . ?
C60 C59 C58 121.2(4) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C59 121.6(5) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C63 117.2(5) . . ?
C60 C61 C62 120.5(6) . . ?
C63 C61 C62 122.2(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 C64 122.0(5) . . ?
C61 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C58 C64 C63 119.8(4) . . ?
C58 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C70 120.7(5) . . ?
C66 C65 H65 119.6 . . ?
C70 C65 H65 119.6 . . ?
C67 C66 C65 120.8(5) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 119.2(5) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.5(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 119.0(4) . . ?
C65 C70 N5 118.5(4) . . ?
C69 C70 N5 122.5(4) . . ?
N6 C71 C80 127.0(3) . . ?
N6 C71 C72 116.6(4) . . ?
C80 C71 C72 116.3(4) . . ?
C73 C72 C71 112.3(4) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 C74 114.4(3) . . ?
C72 C73 H73A 108.7 . . ?
C74 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
C74 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C73 C74 C75 116.8(3) . . ?
C73 C74 C79 111.2(3) . . ?
C75 C74 C79 112.7(3) . . ?
C73 C74 H74 105.0 . . ?
C75 C74 H74 105.0 . . ?
C79 C74 H74 105.0 . . ?
C78 C75 C76 109.2(4) . . ?
C78 C75 C77 109.4(4) . . ?
C76 C75 C77 106.5(4) . . ?
C78 C75 C74 110.3(4) . . ?
C76 C75 C74 110.5(4) . . ?
C77 C75 C74 110.9(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 C80 114.5(3) . . ?
C74 C79 H79A 108.6 . . ?
C80 C79 H79A 108.6 . . ?
C74 C79 H79B 108.6 . . ?
C80 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C71 C80 C79 112.3(3) . . ?
C71 C80 C56 111.4(3) . . ?
C79 C80 C56 114.3(3) . . ?
C71 C80 H80 106.1 . . ?
C79 C80 H80 106.1 . . ?
C56 C80 H80 106.1 . . ?
C8 N1 C15 110.6(3) . . ?
C8 N1 C7 124.8(3) . . ?
C15 N1 C7 123.8(3) . . ?
N3 N2 C30 109.2(3) . . ?
N3 N2 C9 115.1(3) . . ?
C30 N2 C9 116.4(3) . . ?
C31 N3 N2 119.2(3) . . ?
C48 N4 C55 111.0(3) . . ?
C48 N4 C47 123.2(3) . . ?
C55 N4 C47 125.7(3) . . ?
N6 N5 C70 109.9(3) . . ?
N6 N5 C49 113.9(3) . . ?
C70 N5 C49 115.2(3) . . ?
C71 N6 N5 118.2(3) . . ?
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 C6 1.375(5) . ?
C1 C2 1.386(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(5) . ?
C7 N1 1.451(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.224(4) . ?
C8 N1 1.354(4) . ?
C8 C9 1.541(5) . ?
C9 N2 1.501(4) . ?
C9 C10 1.527(5) . ?
C9 C16 1.536(4) . ?
C10 C11 1.383(5) . ?
C10 C15 1.384(4) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 N1 1.414(4) . ?
C16 C17 1.521(5) . ?
C16 C40 1.549(4) . ?
C16 H16 0.9800 . ?
C17 O2 1.221(4) . ?
C17 C18 1.473(5) . ?
C18 C19 1.376(5) . ?
C18 C24 1.388(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9300 . ?
C21 C23 1.387(6) . ?
C21 C22 1.519(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.374(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.366(6) . ?
C25 C30 1.374(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(5) . ?
C29 H29 0.9300 . ?
C30 N2 1.434(4) . ?
C31 N3 1.281(4) . ?
C31 C40 1.497(5) . ?
C31 C32 1.501(5) . ?
C32 C33 1.524(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.483(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.537(5) . ?
C34 C39 1.540(5) . ?
C34 H34 0.9800 . ?
C35 C37 1.501(6) . ?
C35 C38 1.511(6) . ?
C35 C36 1.528(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.550(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9800 . ?
C41 C46 1.365(6) . ?
C41 C42 1.368(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.370(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.365(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.503(6) . ?
C47 N4 1.448(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O3 1.232(4) . ?
C48 N4 1.352(4) . ?
C48 C49 1.538(5) . ?
C49 N5 1.500(4) . ?
C49 C50 1.519(5) . ?
C49 C56 1.538(5) . ?
C50 C51 1.376(5) . ?
C50 C55 1.390(5) . ?
C51 C52 1.379(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.363(5) . ?
C54 H54 0.9300 . ?
C55 N4 1.409(5) . ?
C56 C57 1.518(5) . ?
C56 C80 1.554(4) . ?
C56 H56 0.9800 . ?
C57 O4 1.220(4) . ?
C57 C58 1.497(5) . ?
C58 C64 1.370(5) . ?
C58 C59 1.386(5) . ?
C59 C60 1.367(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.365(6) . ?
C60 H60 0.9300 . ?
C61 C63 1.379(6) . ?
C61 C62 1.517(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.388(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.359(6) . ?
C65 C70 1.371(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.359(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.374(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.371(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.383(5) . ?
C69 H69 0.9300 . ?
C70 N5 1.454(5) . ?
C71 N6 1.283(4) . ?
C71 C80 1.497(5) . ?
C71 C72 1.503(5) . ?
C72 C73 1.496(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.497(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.538(5) . ?
C74 C79 1.540(5) . ?
C74 H74 0.9800 . ?
C75 C78 1.500(5) . ?
C75 C76 1.520(6) . ?
C75 C77 1.529(5) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.544(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80 0.9800 . ?
N2 N3 1.415(4) . ?
N5 N6 1.414(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350119
