#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:28:30 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159462.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_7159462
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         'C43 H40 Cl N5 O5'
_chemical_formula_sum            'C43 H40 Cl N5 O5'
_chemical_formula_weight         742.25
_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
;
2023-05-08 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.646(6)
_cell_angle_beta                 106.656(6)
_cell_angle_gamma                116.853(5)
_cell_formula_units_Z            2
_cell_length_a                   11.460(2)
_cell_length_b                   11.710(2)
_cell_length_c                   17.019(3)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.28
_cell_volume                     1901.7(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.991
_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_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7195
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0867
_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)+(0.0282P)²+2.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4013
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00769c2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7159461--7159463.cif.'
_cod_original_cell_volume        1901.6(6)
_cod_database_code               7159462
_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   0.961
_shelx_estimated_absorpt_t_max   0.967
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 0.7069(7) 0.3991(7) 0.5222(4) 0.082(2) Uani 1 1 d . . . . .
H1 H 0.6807 0.3124 0.5014 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7513(9) 0.4455(9) 0.6082(4) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.7562 0.3907 0.6447 0.119 Uiso 1 1 calc R U . . .
C3 C 0.7874(8) 0.5701(9) 0.6387(4) 0.090(2) Uani 1 1 d . . . . .
H3 H 0.8171 0.6012 0.6964 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7809(8) 0.6497(7) 0.5867(4) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.8052 0.7355 0.6084 0.114 Uiso 1 1 calc R U . . .
C5 C 0.7385(7) 0.6051(7) 0.5009(4) 0.084(2) Uani 1 1 d . . . . .
H5 H 0.7354 0.6618 0.4655 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7007(5) 0.4785(6) 0.4670(3) 0.0495(14) Uani 1 1 d . . . . .
C7 C 0.6490(6) 0.4221(5) 0.3738(3) 0.0548(14) Uani 1 1 d . . . . .
H7A H 0.6722 0.3533 0.3656 0.066 Uiso 1 1 calc R U . . .
H7B H 0.5479 0.3821 0.3517 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6461(5) 0.5925(5) 0.2891(3) 0.0391(12) Uani 1 1 d . . . . .
C9 C 0.5327(5) 0.5973(5) 0.2982(3) 0.0542(14) Uani 1 1 d . . . . .
H9 H 0.4898 0.5533 0.3341 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4852(5) 0.6704(5) 0.2516(3) 0.0528(14) Uani 1 1 d . . . . .
H10 H 0.4089 0.6761 0.2561 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5494(5) 0.7340(5) 0.1994(3) 0.0478(13) Uani 1 1 d . . . . .
C12 C 0.6647(5) 0.7307(5) 0.1911(3) 0.0404(12) Uani 1 1 d . . . . .
H12 H 0.7080 0.7758 0.1556 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7127(4) 0.6587(4) 0.2368(3) 0.0344(11) Uani 1 1 d . . . . .
C14 C 0.8287(4) 0.6272(4) 0.2386(3) 0.0323(11) Uani 1 1 d . . . . .
C15 C 0.8064(5) 0.5254(4) 0.2937(3) 0.0373(12) Uani 1 1 d . . . . .
C16 C 0.9830(4) 0.7395(4) 0.2798(3) 0.0330(11) Uani 1 1 d . . . . .
H16 H 1.0367 0.6987 0.3078 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0138(5) 0.8527(5) 0.3469(3) 0.0372(11) Uani 1 1 d . . . . .
C18 C 1.0732(5) 0.8566(5) 0.4379(3) 0.0408(12) Uani 1 1 d . . . . .
C19 C 1.0649(5) 0.7465(5) 0.4676(3) 0.0516(14) Uani 1 1 d . . . . .
H19 H 1.0293 0.6678 0.4298 0.062 Uiso 1 1 calc R U . . .
C20 C 1.1095(6) 0.7533(6) 0.5534(3) 0.0603(15) Uani 1 1 d . . . . .
H20 H 1.1022 0.6786 0.5725 0.072 Uiso 1 1 calc R U . . .
C21 C 1.1642(5) 0.8689(6) 0.6105(3) 0.0560(15) Uani 1 1 d . . . . .
C22 C 1.2061(7) 0.8739(7) 0.7043(3) 0.082(2) Uani 1 1 d . . . . .
H22A H 1.3055 0.9091 0.7284 0.122 Uiso 1 1 calc R U . . .
H22B H 1.1595 0.7868 0.7131 0.122 Uiso 1 1 calc R U . . .
H22C H 1.1799 0.9288 0.7306 0.122 Uiso 1 1 calc R U . . .
C23 C 1.1785(6) 0.9803(6) 0.5806(3) 0.0645(17) Uani 1 1 d . . . . .
H23 H 1.2205 1.0603 0.6186 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1314(5) 0.9740(5) 0.4956(3) 0.0554(14) Uani 1 1 d . . . . .
H24 H 1.1387 1.0489 0.4768 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5952(5) 0.3699(4) 0.1136(3) 0.0399(12) Uani 1 1 d . . . . .
H25 H 0.6038 0.3970 0.1716 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5849(6) 0.2366(5) 0.1034(3) 0.0584(15) Uani 1 1 d . . . . .
H26A H 0.6662 0.2413 0.1448 0.070 Uiso 1 1 calc R U . . .
H26B H 0.5846 0.2112 0.0480 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4523(7) 0.1322(6) 0.1141(4) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.4446 0.0466 0.1017 0.096 Uiso 1 1 calc R U . . .
H27B H 0.4589 0.1504 0.1721 0.096 Uiso 1 1 calc R U . . .
C28 C 0.3230(6) 0.1298(6) 0.0567(4) 0.0741(18) Uani 1 1 d . . . . .
H28A H 0.3099 0.1007 -0.0014 0.089 Uiso 1 1 calc R U . . .
H28B H 0.2419 0.0673 0.0679 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3334(5) 0.2615(5) 0.0685(4) 0.0659(16) Uani 1 1 d . . . . .
H29A H 0.3373 0.2873 0.1250 0.079 Uiso 1 1 calc R U . . .
H29B H 0.2511 0.2575 0.0288 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4635(5) 0.3630(5) 0.0553(3) 0.0521(14) Uani 1 1 d . . . . .
H30A H 0.4555 0.3408 -0.0026 0.063 Uiso 1 1 calc R U . . .
H30B H 0.4701 0.4486 0.0651 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8261(5) 0.5788(4) 0.1522(3) 0.0350(11) Uani 1 1 d . . . . .
C32 C 0.9393(4) 0.6640(4) 0.1348(3) 0.0323(10) Uani 1 1 d . . . . .
C38 C 0.9601(5) 0.6542(5) 0.0550(3) 0.0336(11) Uani 1 1 d . . . . .
N3 N 0.8635(4) 0.5461(4) -0.0063(2) 0.0429(10) Uani 1 1 d . . . . .
C34 C 0.8824(6) 0.5341(5) -0.0795(3) 0.0516(14) Uani 1 1 d . . . . .
H34 H 0.8168 0.4583 -0.1210 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9922(6) 0.6261(6) -0.0975(3) 0.0563(15) Uani 1 1 d . . . . .
H35 H 1.0003 0.6134 -0.1497 0.068 Uiso 1 1 calc R U . . .
C36 C 1.0893(6) 0.7371(6) -0.0364(3) 0.0580(15) Uani 1 1 d . . . . .
H36 H 1.1649 0.8021 -0.0465 0.070 Uiso 1 1 calc R U . . .
C37 C 1.0735(5) 0.7512(5) 0.0404(3) 0.0443(13) Uani 1 1 d . . . . .
H37 H 1.1391 0.8261 0.0827 0.053 Uiso 1 1 calc R U . . .
C39 C 1.0348(4) 0.7856(4) 0.2050(3) 0.0325(11) Uani 1 1 d . . . . .
C40 C 1.0183(6) 0.9017(5) 0.1796(3) 0.0418(12) Uani 1 1 d . . . . .
C41 C 1.1095(7) 1.1355(5) 0.1948(5) 0.082(2) Uani 1 1 d . . . . .
H41A H 1.1966 1.2164 0.2175 0.122 Uiso 1 1 calc R U . . .
H41B H 1.0461 1.1372 0.2209 0.122 Uiso 1 1 calc R U . . .
H41C H 1.0699 1.1250 0.1352 0.122 Uiso 1 1 calc R U . . .
C42 C 1.2606(6) 1.0523(6) 0.2685(4) 0.0635(16) Uani 1 1 d . . . . .
C43 C 1.4260(6) 0.9759(7) 0.3305(4) 0.092(2) Uani 1 1 d . . . . .
H43A H 1.4210 0.9314 0.3759 0.138 Uiso 1 1 calc R U . . .
H43B H 1.4834 1.0689 0.3530 0.138 Uiso 1 1 calc R U . . .
H43C H 1.4660 0.9469 0.2968 0.138 Uiso 1 1 calc R U . . .
C44 C 1.1862(5) 0.8163(5) 0.2389(3) 0.0390(12) Uani 1 1 d . . . . .
Cl1 Cl 0.48158(17) 0.81976(17) 0.13899(9) 0.0721(5) Uani 1 1 d . . . . .
N1 N 0.7067(4) 0.5181(4) 0.3258(2) 0.0402(10) Uani 1 1 d . . . . .
N2 N 0.7183(4) 0.4672(4) 0.1002(3) 0.0535(12) Uani 1 1 d . . . . .
H2A H 0.7226 0.4505 0.0515 0.064 Uiso 1 1 calc R U . . .
N4 N 1.1339(5) 1.0251(4) 0.2116(3) 0.0496(11) Uani 1 1 d . . . . .
N5 N 1.2842(4) 0.9459(5) 0.2782(3) 0.0545(12) Uani 1 1 d . . . . .
O1 O 0.8695(4) 0.4648(3) 0.3094(2) 0.0508(9) Uani 1 1 d . . . . .
O2 O 0.9929(4) 0.9409(3) 0.3253(2) 0.0517(9) Uani 1 1 d . . . . .
O3 O 0.9106(4) 0.8872(3) 0.1300(2) 0.0528(9) Uani 1 1 d . . . . .
O4 O 1.3505(5) 1.1624(4) 0.3059(3) 0.1028(17) Uani 1 1 d . . . . .
O5 O 1.2199(3) 0.7318(4) 0.2397(2) 0.0506(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'
Cl Cl 0.1484 0.1585 '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 121.4(7) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 116.9(5) . . ?
C1 C6 C7 119.1(5) . . ?
C5 C6 C7 123.9(5) . . ?
N1 C7 C6 114.2(4) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 122.3(5) . . ?
C9 C8 N1 127.2(4) . . ?
C13 C8 N1 110.4(4) . . ?
C8 C9 C10 117.3(5) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 Cl1 118.7(4) . . ?
C12 C11 Cl1 118.8(4) . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 C14 131.4(4) . . ?
C8 C13 C14 108.6(4) . . ?
C13 C14 C31 115.0(3) . . ?
C13 C14 C15 101.6(3) . . ?
C31 C14 C15 113.9(4) . . ?
C13 C14 C16 118.3(4) . . ?
C31 C14 C16 101.1(3) . . ?
C15 C14 C16 107.2(3) . . ?
O1 C15 N1 125.0(4) . . ?
O1 C15 C14 126.3(4) . . ?
N1 C15 C14 108.6(4) . . ?
C17 C16 C14 117.4(3) . . ?
C17 C16 C39 113.6(4) . . ?
C14 C16 C39 106.4(3) . . ?
C17 C16 H16 106.2 . . ?
C14 C16 H16 106.2 . . ?
C39 C16 H16 106.2 . . ?
O2 C17 C18 120.5(4) . . ?
O2 C17 C16 119.4(4) . . ?
C18 C17 C16 120.1(4) . . ?
C24 C18 C19 118.7(4) . . ?
C24 C18 C17 118.2(4) . . ?
C19 C18 C17 123.0(4) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C23 118.6(5) . . ?
C20 C21 C22 120.6(6) . . ?
C23 C21 C22 120.9(5) . . ?
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 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C18 C24 H24 119.8 . . ?
N2 C25 C26 111.4(4) . . ?
N2 C25 C30 111.2(4) . . ?
C26 C25 C30 110.5(4) . . ?
N2 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C30 C25 H25 107.9 . . ?
C25 C26 C27 111.7(4) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 111.4(5) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.7(5) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 110.4(5) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C25 C30 C29 111.9(4) . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N2 C31 C32 125.8(4) . . ?
N2 C31 C14 121.4(4) . . ?
C32 C31 C14 112.7(4) . . ?
C31 C32 C38 126.2(4) . . ?
C31 C32 C39 111.6(4) . . ?
C38 C32 C39 121.6(4) . . ?
N3 C38 C37 120.2(4) . . ?
N3 C38 C32 117.4(4) . . ?
C37 C38 C32 122.4(4) . . ?
C34 N3 C38 118.3(4) . . ?
N3 C34 C35 124.2(5) . . ?
N3 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C32 C39 C44 114.5(4) . . ?
C32 C39 C40 110.2(4) . . ?
C44 C39 C40 113.3(4) . . ?
C32 C39 C16 101.7(3) . . ?
C44 C39 C16 102.4(3) . . ?
C40 C39 C16 114.1(3) . . ?
O3 C40 N4 120.2(5) . . ?
O3 C40 C39 122.1(5) . . ?
N4 C40 C39 117.6(5) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 N4 122.4(6) . . ?
O4 C42 N5 120.7(6) . . ?
N4 C42 N5 116.7(5) . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C44 N5 120.8(4) . . ?
O5 C44 C39 122.9(5) . . ?
N5 C44 C39 115.9(4) . . ?
C15 N1 C8 110.2(4) . . ?
C15 N1 C7 123.6(4) . . ?
C8 N1 C7 124.5(4) . . ?
C31 N2 C25 129.7(4) . . ?
C31 N2 H2A 115.1 . . ?
C25 N2 H2A 115.1 . . ?
C42 N4 C40 124.8(5) . . ?
C42 N4 C41 118.3(5) . . ?
C40 N4 C41 115.9(5) . . ?
C44 N5 C42 124.6(4) . . ?
C44 N5 C43 118.2(5) . . ?
C42 N5 C43 117.2(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 C6 1.372(7) . ?
C1 C2 1.385(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.337(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.508(7) . ?
C7 N1 1.458(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.377(6) . ?
C8 C13 1.385(6) . ?
C8 N1 1.413(6) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 Cl1 1.747(5) . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.526(6) . ?
C14 C31 1.528(6) . ?
C14 C15 1.539(6) . ?
C14 C16 1.555(6) . ?
C15 O1 1.214(5) . ?
C15 N1 1.374(6) . ?
C16 C17 1.530(6) . ?
C16 C39 1.578(6) . ?
C16 H16 0.9800 . ?
C17 O2 1.217(5) . ?
C17 C18 1.491(6) . ?
C18 C24 1.387(7) . ?
C18 C19 1.389(7) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C23 1.388(8) . ?
C21 C22 1.518(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.375(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N2 1.452(6) . ?
C25 C26 1.506(7) . ?
C25 C30 1.513(6) . ?
C25 H25 0.9800 . ?
C26 C27 1.532(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.510(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.489(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.520(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N2 1.336(6) . ?
C31 C32 1.363(6) . ?
C32 C38 1.451(6) . ?
C32 C39 1.510(6) . ?
C38 N3 1.349(6) . ?
C38 C37 1.388(6) . ?
N3 C34 1.333(6) . ?
C34 C35 1.369(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C44 1.520(6) . ?
C39 C40 1.527(6) . ?
C40 O3 1.208(5) . ?
C40 N4 1.377(6) . ?
C41 N4 1.468(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O4 1.204(6) . ?
C42 N4 1.373(7) . ?
C42 N5 1.400(7) . ?
C43 N5 1.474(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O5 1.212(5) . ?
C44 N5 1.383(6) . ?
N2 H2A 0.8600 . ?
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
N2 H2A N3 0.86 2.06 2.732(6) 134.3 .
