#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:28:30 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159463.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_7159463
loop_
_publ_author_name
'Huang, Li'
'Han, Ying'
'Sun, Jing'
'Sun, Qiu'
'Yan, Chao-Guo'
_publ_section_title
;
 Tandem ring-opening and formal [3 + 2] cycloaddition of
 furo[2,3-d]pyrimidine-2,4-diones.
;
_journal_issue                   29
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6028
_journal_page_last               6033
_journal_paper_doi               10.1039/d3ob00769c
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C36 H34 N4 O6'
_chemical_formula_sum            'C36 H34 N4 O6'
_chemical_formula_weight         618.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.263(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5237(14)
_cell_length_b                   36.249(6)
_cell_length_c                   20.786(4)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.45
_cell_volume                     6395.3(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.133
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         12573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0751
_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)+(0.0724P)²+3.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             12573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00769c2.cif
_cod_data_source_block           7b
_cod_depositor_comments
'Adding full bibliography for 7159461--7159463.cif.'
_cod_original_cell_volume        6395.4(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159463
_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   0.976
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_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_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 1.2361(4) 0.18983(9) 0.79512(16) 0.0341(8) Uani 1 1 d . . . . .
C2 C 1.3708(4) 0.17239(10) 0.82156(16) 0.0425(9) Uani 1 1 d . . . . .
H2 H 1.4477 0.1854 0.8468 0.051 Uiso 1 1 calc R U . . .
C3 C 1.3894(4) 0.13524(11) 0.80989(17) 0.0485(10) Uani 1 1 d . . . . .
H3 H 1.4813 0.1236 0.8269 0.058 Uiso 1 1 calc R U . . .
C4 C 1.2774(5) 0.11470(10) 0.77409(18) 0.0468(10) Uani 1 1 d . . . . .
C5 C 1.2978(6) 0.07383(11) 0.7648(2) 0.0839(15) Uani 1 1 d . . . . .
H5A H 1.3240 0.0691 0.7216 0.126 Uiso 1 1 calc R U . . .
H5B H 1.2015 0.0614 0.7718 0.126 Uiso 1 1 calc R U . . .
H5C H 1.3810 0.0649 0.7951 0.126 Uiso 1 1 calc R U . . .
C6 C 1.1453(4) 0.13323(10) 0.74696(16) 0.0411(9) Uani 1 1 d . . . . .
H6 H 1.0684 0.1201 0.7220 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1239(4) 0.17080(9) 0.75585(15) 0.0328(8) Uani 1 1 d . . . . .
C8 C 0.9901(4) 0.19152(9) 0.72216(15) 0.0346(8) Uani 1 1 d . . . . .
H8 H 0.9001 0.1746 0.7171 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9398(4) 0.22478(9) 0.76082(15) 0.0333(8) Uani 1 1 d . . . . .
C10 C 1.0748(4) 0.24598(9) 0.80067(16) 0.0342(8) Uani 1 1 d . . . . .
C11 C 1.0223(4) 0.24871(9) 0.86785(17) 0.0388(9) Uani 1 1 d . . . . .
C12 C 1.0868(5) 0.27010(11) 0.91833(18) 0.0538(11) Uani 1 1 d . . . . .
H12 H 1.1724 0.2854 0.9134 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0208(6) 0.26816(13) 0.9763(2) 0.0663(12) Uani 1 1 d . . . . .
H13 H 1.0607 0.2830 1.0106 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8962(6) 0.24460(13) 0.9847(2) 0.0642(12) Uani 1 1 d . . . . .
H14 H 0.8562 0.2431 1.0247 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8320(5) 0.22371(11) 0.93461(19) 0.0553(11) Uani 1 1 d . . . . .
H15 H 0.7475 0.2081 0.9399 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8951(4) 0.22606(9) 0.87520(17) 0.0393(9) Uani 1 1 d . . . . .
C17 C 0.8359(4) 0.21084(10) 0.81263(17) 0.0386(9) Uani 1 1 d . . . . .
C18 C 0.7150(4) 0.29215(9) 0.77787(16) 0.0384(9) Uani 1 1 d . . . . .
H18 H 0.7796 0.2803 0.8135 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7515(6) 0.33262(11) 0.7794(2) 0.0727(13) Uani 1 1 d . . . . .
H19A H 0.6923 0.3447 0.7432 0.087 Uiso 1 1 calc R U . . .
H19B H 0.8628 0.3362 0.7749 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7103(6) 0.35006(12) 0.8421(2) 0.0808(15) Uani 1 1 d . . . . .
H20A H 0.7764 0.3395 0.8779 0.097 Uiso 1 1 calc R U . . .
H20B H 0.7318 0.3763 0.8410 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5432(6) 0.34425(13) 0.8526(2) 0.0792(14) Uani 1 1 d . . . . .
H21A H 0.4769 0.3572 0.8195 0.095 Uiso 1 1 calc R U . . .
H21B H 0.5227 0.3543 0.8942 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5032(6) 0.30397(15) 0.8505(2) 0.0947(18) Uani 1 1 d . . . . .
H22A H 0.3913 0.3010 0.8542 0.114 Uiso 1 1 calc R U . . .
H22B H 0.5597 0.2917 0.8870 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5455(5) 0.28598(12) 0.7880(2) 0.0735(14) Uani 1 1 d . . . . .
H23A H 0.5250 0.2597 0.7897 0.088 Uiso 1 1 calc R U . . .
H23B H 0.4796 0.2962 0.7518 0.088 Uiso 1 1 calc R U . . .
C24 C 0.8571(4) 0.24874(9) 0.70728(16) 0.0348(8) Uani 1 1 d . . . . .
C25 C 0.9044(4) 0.23932(9) 0.64826(16) 0.0363(9) Uani 1 1 d . . . . .
C26 C 0.8708(4) 0.26011(9) 0.58917(16) 0.0385(9) Uani 1 1 d . . . . .
C27 C 0.9418(4) 0.25254(10) 0.53217(17) 0.0465(10) Uani 1 1 d . . . . .
H27 H 1.0097 0.2326 0.5305 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9105(5) 0.27463(11) 0.47912(18) 0.0517(10) Uani 1 1 d . . . . .
H28 H 0.9574 0.2698 0.4413 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8095(5) 0.30410(11) 0.48190(19) 0.0597(11) Uani 1 1 d . . . . .
H29 H 0.7876 0.3197 0.4467 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7425(5) 0.30953(11) 0.53834(19) 0.0574(11) Uani 1 1 d . . . . .
H30 H 0.6737 0.3293 0.5403 0.069 Uiso 1 1 calc R U . . .
C31 C 1.0156(4) 0.20705(9) 0.65258(16) 0.0356(8) Uani 1 1 d . . . . .
C32 C 0.9698(5) 0.17593(10) 0.60598(17) 0.0424(9) Uani 1 1 d . . . . .
C33 C 1.0450(6) 0.11959(11) 0.5507(2) 0.0779(14) Uani 1 1 d . . . . .
H33A H 0.9346 0.1201 0.5364 0.117 Uiso 1 1 calc R U . . .
H33B H 1.0675 0.0985 0.5779 0.117 Uiso 1 1 calc R U . . .
H33C H 1.1049 0.1181 0.5138 0.117 Uiso 1 1 calc R U . . .
C34 C 1.2481(5) 0.15952(11) 0.60488(18) 0.0508(10) Uani 1 1 d . . . . .
C35 C 1.4629(4) 0.19991(12) 0.64851(19) 0.0603(11) Uani 1 1 d . . . . .
H35A H 1.4844 0.2257 0.6429 0.090 Uiso 1 1 calc R U . . .
H35B H 1.5216 0.1856 0.6201 0.090 Uiso 1 1 calc R U . . .
H35C H 1.4934 0.1929 0.6924 0.090 Uiso 1 1 calc R U . . .
C36 C 1.1875(4) 0.21876(11) 0.65113(16) 0.0366(9) Uani 1 1 d . . . . .
C37 C 0.1633(4) 0.00850(10) 0.13440(17) 0.0387(9) Uani 1 1 d . . . . .
C38 C 0.0440(5) -0.00832(13) 0.09508(19) 0.0591(11) Uani 1 1 d . . . . .
H38 H -0.0271 0.0057 0.0687 0.071 Uiso 1 1 calc R U . . .
C39 C 0.0332(5) -0.04624(14) 0.0961(2) 0.0695(13) Uani 1 1 d . . . . .
H39 H -0.0453 -0.0577 0.0691 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1338(5) -0.06781(11) 0.1353(2) 0.0588(11) Uani 1 1 d . . . . .
C41 C 0.1243(6) -0.10953(11) 0.1334(3) 0.0921(17) Uani 1 1 d . . . . .
H41A H 0.0159 -0.1170 0.1299 0.138 Uiso 1 1 calc R U . . .
H41B H 0.1774 -0.1195 0.1723 0.138 Uiso 1 1 calc R U . . .
H41C H 0.1737 -0.1185 0.0968 0.138 Uiso 1 1 calc R U . . .
C42 C 0.2500(4) -0.05010(10) 0.17445(17) 0.0465(10) Uani 1 1 d . . . . .
H42 H 0.3197 -0.0642 0.2014 0.056 Uiso 1 1 calc R U . . .
C43 C 0.2664(4) -0.01179(9) 0.17488(16) 0.0361(9) Uani 1 1 d . . . . .
C44 C 0.3961(4) 0.00823(9) 0.21454(15) 0.0344(8) Uani 1 1 d . . . . .
H44 H 0.4858 -0.0087 0.2201 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4528(4) 0.04268(9) 0.17971(15) 0.0309(8) Uani 1 1 d . . . . .
C46 C 0.3201(4) 0.06420(9) 0.13884(15) 0.0337(8) Uani 1 1 d . . . . .
C47 C 0.3749(4) 0.06648(9) 0.07225(16) 0.0357(8) Uani 1 1 d . . . . .
C48 C 0.3054(4) 0.08555(11) 0.01997(17) 0.0506(10) Uani 1 1 d . . . . .
H48 H 0.2144 0.0993 0.0235 0.061 Uiso 1 1 calc R U . . .
C49 C 0.3724(5) 0.08398(13) -0.03746(19) 0.0662(12) Uani 1 1 d . . . . .
H49 H 0.3281 0.0972 -0.0729 0.079 Uiso 1 1 calc R U . . .
C50 C 0.5060(6) 0.06274(12) -0.04312(19) 0.0653(12) Uani 1 1 d . . . . .
H50 H 0.5490 0.0617 -0.0826 0.078 Uiso 1 1 calc R U . . .
C51 C 0.5755(5) 0.04332(11) 0.00836(18) 0.0516(10) Uani 1 1 d . . . . .
H51 H 0.6651 0.0292 0.0045 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5078(4) 0.04542(9) 0.06664(16) 0.0368(9) Uani 1 1 d . . . . .
C53 C 0.5626(4) 0.02963(9) 0.12929(17) 0.0368(9) Uani 1 1 d . . . . .
C54 C 0.6783(4) 0.10868(9) 0.16982(16) 0.0374(9) Uani 1 1 d . . . . .
H54 H 0.6138 0.0972 0.1338 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6436(5) 0.14954(10) 0.1671(2) 0.0597(11) Uani 1 1 d . . . . .
H55A H 0.7061 0.1620 0.2019 0.072 Uiso 1 1 calc R U . . .
H55B H 0.5332 0.1537 0.1725 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6824(5) 0.16527(11) 0.1022(2) 0.0708(13) Uani 1 1 d . . . . .
H56A H 0.6150 0.1538 0.0677 0.085 Uiso 1 1 calc R U . . .
H56B H 0.6613 0.1916 0.1012 0.085 Uiso 1 1 calc R U . . .
C57 C 0.8508(5) 0.15876(12) 0.0911(2) 0.0720(13) Uani 1 1 d . . . . .
H57A H 0.9184 0.1724 0.1228 0.086 Uiso 1 1 calc R U . . .
H57B H 0.8701 0.1676 0.0485 0.086 Uiso 1 1 calc R U . . .
C58 C 0.8897(5) 0.11839(13) 0.0964(2) 0.0791(15) Uani 1 1 d . . . . .
H58A H 1.0014 0.1151 0.0927 0.095 Uiso 1 1 calc R U . . .
H58B H 0.8328 0.1054 0.0606 0.095 Uiso 1 1 calc R U . . .
C59 C 0.8484(4) 0.10152(12) 0.1592(2) 0.0630(12) Uani 1 1 d . . . . .
H59A H 0.8670 0.0751 0.1585 0.076 Uiso 1 1 calc R U . . .
H59B H 0.9159 0.1119 0.1948 0.076 Uiso 1 1 calc R U . . .
C60 C 0.5306(4) 0.06488(9) 0.23639(16) 0.0345(8) Uani 1 1 d . . . . .
C61 C 0.4764(4) 0.05432(9) 0.29296(16) 0.0347(8) Uani 1 1 d . . . . .
C62 C 0.5071(4) 0.07321(10) 0.35460(16) 0.0420(9) Uani 1 1 d . . . . .
C63 C 0.4249(4) 0.06482(10) 0.40847(17) 0.0493(10) Uani 1 1 d . . . . .
H63 H 0.3525 0.0456 0.4064 0.059 Uiso 1 1 calc R U . . .
C64 C 0.4519(5) 0.08511(12) 0.46385(18) 0.0622(12) Uani 1 1 d . . . . .
H64 H 0.3972 0.0799 0.4995 0.075 Uiso 1 1 calc R U . . .
C65 C 0.5604(6) 0.11330(13) 0.4665(2) 0.0678(13) Uani 1 1 d . . . . .
H65 H 0.5802 0.1276 0.5035 0.081 Uiso 1 1 calc R U . . .
C66 C 0.6378(5) 0.11944(12) 0.4130(2) 0.0648(12) Uani 1 1 d . . . . .
H66 H 0.7122 0.1383 0.4151 0.078 Uiso 1 1 calc R U . . .
C67 C 0.3646(4) 0.02221(9) 0.28421(15) 0.0346(8) Uani 1 1 d . . . . .
C68 C 0.1933(4) 0.03389(11) 0.28533(15) 0.0374(9) Uani 1 1 d . . . . .
C69 C -0.0811(4) 0.01655(13) 0.2916(2) 0.0785(14) Uani 1 1 d . . . . .
H69A H -0.0963 0.0420 0.3022 0.118 Uiso 1 1 calc R U . . .
H69B H -0.1383 0.0012 0.3190 0.118 Uiso 1 1 calc R U . . .
H69C H -0.1188 0.0123 0.2473 0.118 Uiso 1 1 calc R U . . .
C70 C 0.1300(5) -0.02762(12) 0.32318(19) 0.0561(11) Uani 1 1 d . . . . .
C71 C 0.3309(6) -0.07072(12) 0.3679(2) 0.0856(16) Uani 1 1 d . . . . .
H71A H 0.2752 -0.0900 0.3438 0.128 Uiso 1 1 calc R U . . .
H71B H 0.3025 -0.0709 0.4115 0.128 Uiso 1 1 calc R U . . .
H71C H 0.4422 -0.0746 0.3679 0.128 Uiso 1 1 calc R U . . .
C72 C 0.4079(5) -0.01034(10) 0.32851(16) 0.0425(9) Uani 1 1 d . . . . .
N1 N 0.7550(3) 0.27575(8) 0.71767(14) 0.0470(8) Uani 1 1 d . . . . .
H1 H 0.7054 0.2848 0.6834 0.056 Uiso 1 1 calc R U . . .
N2 N 0.7686(4) 0.28857(8) 0.59085(14) 0.0485(8) Uani 1 1 d . . . . .
N3 N 1.0882(4) 0.15376(8) 0.58751(14) 0.0487(8) Uani 1 1 d . . . . .
N4 N 1.2923(3) 0.19297(8) 0.63326(13) 0.0433(8) Uani 1 1 d . . . . .
N5 N 0.6330(3) 0.09217(8) 0.22855(13) 0.0445(8) Uani 1 1 d . . . . .
H5 H 0.6785 0.1012 0.2637 0.053 Uiso 1 1 calc R U . . .
N6 N 0.6155(4) 0.10060(9) 0.35784(14) 0.0524(8) Uani 1 1 d . . . . .
N7 N 0.0885(3) 0.00748(8) 0.30142(14) 0.0457(8) Uani 1 1 d . . . . .
N8 N 0.2887(4) -0.03473(8) 0.33786(14) 0.0511(8) Uani 1 1 d . . . . .
O1 O 1.2253(2) 0.22703(6) 0.80571(11) 0.0429(6) Uani 1 1 d . . . . .
O2 O 1.1064(3) 0.28079(6) 0.77846(11) 0.0444(6) Uani 1 1 d . . . . .
H2A H 1.1335 0.2793 0.7417 0.067 Uiso 1 1 calc R U . . .
O3 O 0.7251(3) 0.19022(7) 0.80160(12) 0.0562(7) Uani 1 1 d . . . . .
O4 O 0.8326(3) 0.16972(8) 0.58797(13) 0.0666(8) Uani 1 1 d . . . . .
O5 O 1.3440(3) 0.13680(8) 0.59264(15) 0.0790(9) Uani 1 1 d . . . . .
O6 O 1.2331(3) 0.24898(7) 0.66938(12) 0.0514(7) Uani 1 1 d . . . . .
O7 O 0.1684(3) 0.04637(6) 0.13376(11) 0.0428(6) Uani 1 1 d . . . . .
O8 O 0.2916(3) 0.09924(6) 0.16146(11) 0.0436(6) Uani 1 1 d . . . . .
H8A H 0.2482 0.0977 0.1950 0.065 Uiso 1 1 calc R U . . .
O9 O 0.6750(3) 0.00942(7) 0.14132(12) 0.0552(7) Uani 1 1 d . . . . .
O10 O 0.1502(3) 0.06469(7) 0.26960(12) 0.0498(7) Uani 1 1 d . . . . .
O11 O 0.0331(4) -0.05065(9) 0.33215(17) 0.0911(11) Uani 1 1 d . . . . .
O12 O 0.5424(3) -0.01638(7) 0.34932(13) 0.0593(7) 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
O1 C1 C2 116.9(3) . . ?
O1 C1 C7 122.2(3) . . ?
C2 C1 C7 120.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C6 117.1(3) . . ?
C3 C4 C5 121.3(4) . . ?
C6 C4 C5 121.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.2(3) . . ?
C4 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C1 C7 C6 118.4(3) . . ?
C1 C7 C8 119.0(3) . . ?
C6 C7 C8 122.5(3) . . ?
C7 C8 C9 113.0(3) . . ?
C7 C8 C31 116.5(3) . . ?
C9 C8 C31 105.5(2) . . ?
C7 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C31 C8 H8 107.1 . . ?
C24 C9 C8 101.4(3) . . ?
C24 C9 C17 116.0(3) . . ?
C8 C9 C17 108.4(3) . . ?
C24 C9 C10 112.0(3) . . ?
C8 C9 C10 116.0(3) . . ?
C17 C9 C10 103.5(3) . . ?
O2 C10 O1 105.0(2) . . ?
O2 C10 C11 109.5(3) . . ?
O1 C10 C11 107.4(3) . . ?
O2 C10 C9 115.5(3) . . ?
O1 C10 C9 114.2(3) . . ?
C11 C10 C9 104.9(3) . . ?
C12 C11 C16 120.9(3) . . ?
C12 C11 C10 127.6(3) . . ?
C16 C11 C10 111.5(3) . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 120.4(4) . . ?
C11 C16 C17 109.7(3) . . ?
C15 C16 C17 129.5(3) . . ?
O3 C17 C16 127.0(3) . . ?
O3 C17 C9 124.0(3) . . ?
C16 C17 C9 109.0(3) . . ?
N1 C18 C23 111.5(3) . . ?
N1 C18 C19 110.7(3) . . ?
C23 C18 C19 110.2(3) . . ?
N1 C18 H18 108.1 . . ?
C23 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 C20 111.2(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.7(4) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 110.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.7(4) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C18 C23 C22 111.3(3) . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N1 C24 C25 125.1(3) . . ?
N1 C24 C9 124.0(3) . . ?
C25 C24 C9 110.8(3) . . ?
C24 C25 C26 125.4(3) . . ?
C24 C25 C31 112.1(3) . . ?
C26 C25 C31 122.0(3) . . ?
N2 C26 C27 119.9(3) . . ?
N2 C26 C25 116.9(3) . . ?
C27 C26 C25 123.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 117.4(4) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
N2 C30 C29 124.8(4) . . ?
N2 C30 H30 117.6 . . ?
C29 C30 H30 117.6 . . ?
C25 C31 C32 114.7(3) . . ?
C25 C31 C36 112.5(3) . . ?
C32 C31 C36 112.7(3) . . ?
C25 C31 C8 101.1(3) . . ?
C32 C31 C8 105.7(3) . . ?
C36 C31 C8 109.2(3) . . ?
O4 C32 N3 121.1(3) . . ?
O4 C32 C31 121.3(3) . . ?
N3 C32 C31 117.5(3) . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 N4 121.6(4) . . ?
O5 C34 N3 120.7(4) . . ?
N4 C34 N3 117.6(3) . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 N4 120.3(3) . . ?
O6 C36 C31 121.7(3) . . ?
N4 C36 C31 117.8(3) . . ?
C43 C37 O7 121.5(3) . . ?
C43 C37 C38 121.3(4) . . ?
O7 C37 C38 117.1(3) . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 122.5(4) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C42 117.4(4) . . ?
C39 C40 C41 121.6(4) . . ?
C42 C40 C41 120.9(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 C43 122.2(4) . . ?
C40 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C37 C43 C42 118.1(3) . . ?
C37 C43 C44 118.3(3) . . ?
C42 C43 C44 123.5(3) . . ?
C43 C44 C45 112.3(3) . . ?
C43 C44 C67 118.6(3) . . ?
C45 C44 C67 104.9(2) . . ?
C43 C44 H44 106.8 . . ?
C45 C44 H44 106.8 . . ?
C67 C44 H44 106.8 . . ?
C60 C45 C53 116.0(3) . . ?
C60 C45 C44 101.4(2) . . ?
C53 C45 C44 107.9(3) . . ?
C60 C45 C46 113.5(3) . . ?
C53 C45 C46 103.8(3) . . ?
C44 C45 C46 114.7(3) . . ?
O8 C46 O7 104.6(2) . . ?
O8 C46 C47 110.0(3) . . ?
O7 C46 C47 108.1(3) . . ?
O8 C46 C45 114.5(3) . . ?
O7 C46 C45 114.6(3) . . ?
C47 C46 C45 104.9(3) . . ?
C48 C47 C52 120.6(3) . . ?
C48 C47 C46 127.4(3) . . ?
C52 C47 C46 112.0(3) . . ?
C49 C48 C47 118.9(4) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 117.9(4) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C47 C52 C51 120.9(3) . . ?
C47 C52 C53 109.8(3) . . ?
C51 C52 C53 129.2(3) . . ?
O9 C53 C52 127.1(3) . . ?
O9 C53 C45 124.2(3) . . ?
C52 C53 C45 108.8(3) . . ?
N5 C54 C59 112.8(3) . . ?
N5 C54 C55 111.8(3) . . ?
C59 C54 C55 110.5(3) . . ?
N5 C54 H54 107.1 . . ?
C59 C54 H54 107.1 . . ?
C55 C54 H54 107.1 . . ?
C54 C55 C56 110.0(3) . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C57 C56 C55 111.5(4) . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 110.6(3) . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 112.9(4) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C54 C59 C58 111.0(3) . . ?
C54 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C54 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
N5 C60 C61 126.2(3) . . ?
N5 C60 C45 122.5(3) . . ?
C61 C60 C45 111.2(3) . . ?
C60 C61 C62 125.6(3) . . ?
C60 C61 C67 112.0(3) . . ?
C62 C61 C67 122.1(3) . . ?
N6 C62 C63 120.4(3) . . ?
N6 C62 C61 117.1(3) . . ?
C63 C62 C61 122.4(3) . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 117.5(4) . . ?
C66 C65 H65 121.2 . . ?
C64 C65 H65 121.2 . . ?
N6 C66 C65 125.2(4) . . ?
N6 C66 H66 117.4 . . ?
C65 C66 H66 117.4 . . ?
C61 C67 C72 114.2(3) . . ?
C61 C67 C68 112.4(3) . . ?
C72 C67 C68 112.7(3) . . ?
C61 C67 C44 101.5(2) . . ?
C72 C67 C44 104.7(3) . . ?
C68 C67 C44 110.3(3) . . ?
O10 C68 N7 121.4(3) . . ?
O10 C68 C67 121.4(3) . . ?
N7 C68 C67 117.2(3) . . ?
N7 C69 H69A 109.5 . . ?
N7 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N7 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O11 C70 N8 120.6(4) . . ?
O11 C70 N7 122.0(4) . . ?
N8 C70 N7 117.3(3) . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C72 N8 121.5(3) . . ?
O12 C72 C67 121.8(3) . . ?
N8 C72 C67 116.3(3) . . ?
C24 N1 C18 130.1(3) . . ?
C24 N1 H1 114.9 . . ?
C18 N1 H1 114.9 . . ?
C30 N2 C26 118.2(3) . . ?
C32 N3 C34 124.5(3) . . ?
C32 N3 C33 118.6(3) . . ?
C34 N3 C33 116.7(3) . . ?
C36 N4 C34 123.7(3) . . ?
C36 N4 C35 118.6(3) . . ?
C34 N4 C35 117.6(3) . . ?
C60 N5 C54 129.6(3) . . ?
C60 N5 H5 115.2 . . ?
C54 N5 H5 115.2 . . ?
C66 N6 C62 117.5(3) . . ?
C68 N7 C70 124.6(3) . . ?
C68 N7 C69 117.5(3) . . ?
C70 N7 C69 117.8(3) . . ?
C72 N8 C70 124.7(3) . . ?
C72 N8 C71 118.3(3) . . ?
C70 N8 C71 116.9(3) . . ?
C1 O1 C10 121.7(2) . . ?
C10 O2 H2A 109.5 . . ?
C37 O7 C46 118.4(2) . . ?
C46 O8 H8A 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.371(4) . ?
C1 C2 1.380(4) . ?
C1 C7 1.383(4) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(5) . ?
C4 C5 1.506(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.486(4) . ?
C8 C9 1.532(4) . ?
C8 C31 1.586(4) . ?
C8 H8 0.9800 . ?
C9 C24 1.532(4) . ?
C9 C17 1.541(5) . ?
C9 C10 1.558(5) . ?
C10 O2 1.379(4) . ?
C10 O1 1.450(4) . ?
C10 C11 1.508(5) . ?
C11 C12 1.378(5) . ?
C11 C16 1.380(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.459(5) . ?
C17 O3 1.210(4) . ?
C18 N1 1.454(4) . ?
C18 C23 1.496(5) . ?
C18 C19 1.500(5) . ?
C18 H18 0.9800 . ?
C19 C20 1.519(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.476(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.499(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.526(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N1 1.340(4) . ?
C24 C25 1.369(4) . ?
C25 C26 1.447(5) . ?
C25 C31 1.503(4) . ?
C26 N2 1.353(4) . ?
C26 C27 1.406(5) . ?
C27 C28 1.369(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(5) . ?
C29 H29 0.9300 . ?
C30 N2 1.331(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.515(5) . ?
C31 C36 1.528(5) . ?
C32 O4 1.215(4) . ?
C32 N3 1.372(4) . ?
C33 N3 1.485(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O5 1.204(4) . ?
C34 N4 1.386(5) . ?
C34 N3 1.393(5) . ?
C35 N4 1.481(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O6 1.211(4) . ?
C36 N4 1.368(4) . ?
C37 C43 1.373(5) . ?
C37 O7 1.374(4) . ?
C37 C38 1.386(5) . ?
C38 C39 1.378(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(6) . ?
C39 H39 0.9300 . ?
C40 C42 1.381(5) . ?
C40 C41 1.515(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.396(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.503(4) . ?
C44 C45 1.543(4) . ?
C44 C67 1.580(4) . ?
C44 H44 0.9800 . ?
C45 C60 1.527(4) . ?
C45 C53 1.542(4) . ?
C45 C46 1.560(4) . ?
C46 O8 1.384(4) . ?
C46 O7 1.441(4) . ?
C46 C47 1.503(4) . ?
C47 C48 1.376(5) . ?
C47 C52 1.380(5) . ?
C48 C49 1.371(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.369(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.391(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.460(5) . ?
C53 O9 1.214(4) . ?
C54 N5 1.444(4) . ?
C54 C59 1.509(5) . ?
C54 C55 1.511(5) . ?
C54 H54 0.9800 . ?
C55 C56 1.527(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.493(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.502(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.513(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N5 1.339(4) . ?
C60 C61 1.357(4) . ?
C61 C62 1.455(5) . ?
C61 C67 1.505(4) . ?
C62 N6 1.354(4) . ?
C62 C63 1.408(5) . ?
C63 C64 1.368(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.364(6) . ?
C65 H65 0.9300 . ?
C66 N6 1.333(5) . ?
C66 H66 0.9300 . ?
C67 C72 1.521(5) . ?
C67 C68 1.522(5) . ?
C68 O10 1.211(4) . ?
C68 N7 1.372(4) . ?
C69 N7 1.479(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O11 1.201(4) . ?
C70 N8 1.383(5) . ?
C70 N7 1.385(5) . ?
C71 N8 1.476(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O12 1.208(4) . ?
C72 N8 1.374(4) . ?
N1 H1 0.8600 . ?
N5 H5 0.8600 . ?
O2 H2A 0.8200 . ?
O8 H8A 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N2 0.86 2.05 2.690(4) 130.7 .
N5 H5 N6 0.86 2.08 2.723(4) 131.4 .
O2 H2A O6 0.82 2.10 2.844(3) 150.0 .
O8 H8A O10 0.82 2.18 2.928(3) 150.7 .
