#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706475.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_7706475
loop_
_publ_author_name
'Li, Hongdao'
'Jing, Pei'
'Lu, Jiao'
'Xi, Lu'
'Wang, Qi'
'Ding, Lifeng'
'Wang, Wen-Min'
'Song, Zhenjun'
_publ_section_title
;
 Multifunctional properties of {CuLn} systems involving nitrogen-rich
 nitronyl nitroxide: single-molecule magnet behavior, luminescence,
 magnetocaloric effects and heat capacity.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2854
_journal_page_last               2863
_journal_paper_doi               10.1039/d0dt04344c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C14 H17 N6 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C14.5 H18 Cl N6 O2'
_chemical_formula_weight         343.80
_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_block_doi                 10.5517/ccdc.csd.cc26p5lp
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.772(6)
_cell_angle_beta                 101.017(6)
_cell_angle_gamma                100.690(6)
_cell_formula_units_Z            4
_cell_length_a                   6.6243(8)
_cell_length_b                   15.4438(17)
_cell_length_c                   16.5551(17)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.51
_cell_volume                     1629.7(3)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.971
_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  0.0934
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39190
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_min         2.513
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6558
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0924
_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)+(0.0600P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4120
_reflns_number_total             6755
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04344c2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
Adding full bibliography for 7706475--7706478.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C29 H36 Cl2 N12 O4'
_cod_original_formula_weight         687.60
_cod_original_formula_moiety         'C29 H36 Cl2 N12 O4'
_cod_original_formula_units_Z            2
_cod_database_code               7706475
_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.
;
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
Cl1 Cl 0.1232(3) 0.45956(13) 0.10456(12) 0.0831(5) Uani 1 1 d . . . . .
Cl2 Cl -0.3185(3) 0.46822(14) 0.08447(14) 0.0937(6) Uani 1 1 d . . . . .
C29 C -0.1303(10) 0.4018(4) 0.0804(4) 0.0671(16) Uani 1 1 d . . . . .
H29A H -0.1481 0.3547 0.1192 0.080 Uiso 1 1 calc R U . . .
H29B H -0.1563 0.3729 0.0241 0.080 Uiso 1 1 calc R U . . .
N9 N 0.2623(6) 0.0175(3) 0.0199(2) 0.0412(9) Uani 1 1 d . . . . .
O3 O 0.3586(6) -0.0432(2) 0.2695(2) 0.0554(9) Uani 1 1 d . . . . .
N11 N 0.3485(7) -0.1231(3) 0.2425(2) 0.0453(9) Uani 1 1 d . . . . .
N7 N 0.3003(7) 0.1665(3) 0.0530(3) 0.0497(10) Uani 1 1 d . . . . .
N12 N 0.3080(7) -0.2390(3) 0.1567(2) 0.0487(10) Uani 1 1 d . . . . .
O4 O 0.2743(7) -0.2870(2) 0.0895(2) 0.0599(10) Uani 1 1 d . . . . .
N10 N 0.2251(6) -0.0535(3) -0.0375(2) 0.0454(9) Uani 1 1 d . . . . .
N8 N 0.2143(7) 0.1986(3) -0.1148(3) 0.0558(11) Uani 1 1 d . . . . .
C19 C 0.2942(7) -0.0073(3) 0.0979(3) 0.0384(10) Uani 1 1 d . . . . .
H19 H 0.3214 0.0305 0.1467 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3087(7) -0.1519(3) 0.1620(3) 0.0417(10) Uani 1 1 d . . . . .
C21 C 0.2804(7) -0.0961(3) 0.0940(3) 0.0415(10) Uani 1 1 d . . . . .
C18 C 0.2596(7) 0.1032(3) -0.0063(3) 0.0436(11) Uani 1 1 d . . . . .
C20 C 0.2401(7) -0.1216(3) 0.0082(3) 0.0437(11) Uani 1 1 d . . . . .
H20 H 0.2256 -0.1806 -0.0137 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2164(8) 0.1186(3) -0.0901(3) 0.0460(11) Uani 1 1 d . . . . .
H17 H 0.1880 0.0701 -0.1301 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3277(9) -0.2770(3) 0.2398(3) 0.0530(13) Uani 1 1 d . . . . .
C16 C 0.2512(9) 0.2638(4) -0.0552(4) 0.0594(14) Uani 1 1 d . . . . .
H16 H 0.2468 0.3224 -0.0702 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2953(9) 0.2479(4) 0.0268(4) 0.0576(13) Uani 1 1 d . . . . .
H15 H 0.3235 0.2964 0.0668 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4205(9) -0.1914(3) 0.2982(3) 0.0548(13) Uani 1 1 d . . . . .
C27 C 0.4694(10) -0.3447(4) 0.2450(4) 0.0646(15) Uani 1 1 d . . . . .
H27A H 0.3992 -0.3966 0.2077 0.097 Uiso 1 1 calc R U . . .
H27B H 0.4988 -0.3626 0.3017 0.097 Uiso 1 1 calc R U . . .
H27C H 0.6012 -0.3186 0.2290 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6611(9) -0.1680(4) 0.3153(4) 0.0641(15) Uani 1 1 d . . . . .
H25A H 0.7102 -0.1734 0.2635 0.096 Uiso 1 1 calc R U . . .
H25B H 0.7183 -0.2085 0.3538 0.096 Uiso 1 1 calc R U . . .
H25C H 0.7084 -0.1072 0.3396 0.096 Uiso 1 1 calc R U . . .
C28 C 0.1086(9) -0.3202(4) 0.2466(4) 0.0624(15) Uani 1 1 d . . . . .
H28A H 0.0202 -0.2756 0.2433 0.094 Uiso 1 1 calc R U . . .
H28B H 0.1125 -0.3472 0.2995 0.094 Uiso 1 1 calc R U . . .
H28C H 0.0508 -0.3657 0.2014 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3419(12) -0.1850(4) 0.3773(3) 0.0738(18) Uani 1 1 d . . . . .
H26A H 0.4026 -0.1270 0.4062 0.111 Uiso 1 1 calc R U . . .
H26B H 0.3832 -0.2313 0.4125 0.111 Uiso 1 1 calc R U . . .
H26C H 0.1887 -0.1927 0.3649 0.111 Uiso 1 1 calc R U . . .
N3 N 0.7517(6) 0.5015(2) 0.5005(2) 0.0419(9) Uani 1 1 d . U . . .
N6 N 1.0101(6) 0.7401(3) 0.6956(2) 0.0429(9) Uani 1 1 d . . . . .
C0AA C 0.6727(7) 0.4453(3) 0.4288(3) 0.0418(10) Uani 1 1 d . . . . .
N4 N 0.7875(6) 0.4701(3) 0.5775(2) 0.0465(9) Uani 1 1 d . U . . .
N1 N 0.6423(7) 0.4837(3) 0.3591(3) 0.0475(10) Uani 1 1 d . . . . .
N0AA N 0.9271(7) 0.7796(3) 0.5699(2) 0.0492(10) Uani 1 1 d . . . . .
C8 C 0.9320(7) 0.7112(3) 0.6165(3) 0.0404(10) Uani 1 1 d . . . . .
O2 O 1.0356(7) 0.6905(2) 0.7563(2) 0.0643(11) Uani 1 1 d . . . . .
N2 N 0.5571(7) 0.3011(3) 0.3636(3) 0.0511(10) Uani 1 1 d . . . . .
O1 O 0.8591(9) 0.7751(3) 0.4921(2) 0.0822(15) Uani 1 1 d . . . A 1
C7 C 0.8669(7) 0.6197(3) 0.5853(3) 0.0400(10) Uani 1 1 d . . . . .
C9 C 1.0523(7) 0.8386(3) 0.7083(3) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.8582(8) 0.5421(3) 0.6278(3) 0.0456(11) Uani 1 1 d . U . . .
H6 H 0.8983 0.5414 0.6860 0.055 Uiso 1 1 calc R U . . .
C10 C 1.0269(8) 0.8663(3) 0.6175(3) 0.0447(11) Uani 1 1 d . . . . .
C3 C 0.6306(8) 0.3533(3) 0.4327(3) 0.0478(11) Uani 1 1 d . . . . .
H3 H 0.6544 0.3282 0.4845 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8846(9) 0.8624(4) 0.7532(3) 0.0542(13) Uani 1 1 d . . . . .
H13A H 0.7448 0.8378 0.7205 0.081 Uiso 1 1 calc R U . . .
H13B H 0.9023 0.9268 0.7602 0.081 Uiso 1 1 calc R U . . .
H13C H 0.9000 0.8379 0.8074 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5293(8) 0.3400(3) 0.2946(3) 0.0521(12) Uani 1 1 d . . . . .
H2 H 0.4780 0.3044 0.2444 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7967(7) 0.5914(3) 0.5033(3) 0.0421(10) Uani 1 1 d . U . . .
H5 H 0.7825 0.6273 0.4578 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5708(9) 0.4294(4) 0.2913(3) 0.0555(13) Uani 1 1 d . . . . .
H1 H 0.5480 0.4539 0.2391 0.067 Uiso 1 1 calc R U . . .
C14 C 1.2664(9) 0.8699(4) 0.7610(3) 0.0561(13) Uani 1 1 d . . . . .
H14A H 1.2710 0.8459 0.8153 0.084 Uiso 1 1 calc R U . . .
H14B H 1.2966 0.9346 0.7676 0.084 Uiso 1 1 calc R U . . .
H14C H 1.3713 0.8498 0.7345 0.084 Uiso 1 1 calc R U . . .
C11 C 1.2352(9) 0.8956(4) 0.5889(3) 0.0530(12) Uani 1 1 d . . . . .
H11A H 1.3178 0.8490 0.5973 0.079 Uiso 1 1 calc R U . . .
H11B H 1.3139 0.9499 0.6208 0.079 Uiso 1 1 calc R U . . .
H11C H 1.2064 0.9065 0.5302 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8851(9) 0.9318(4) 0.5947(4) 0.0608(14) Uani 1 1 d . . . . .
H12A H 0.8693 0.9404 0.5356 0.091 Uiso 1 1 calc R U . . .
H12B H 0.9469 0.9884 0.6262 0.091 Uiso 1 1 calc R U . . .
H12C H 0.7473 0.9092 0.6074 0.091 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
Cl1 C29 Cl2 113.4(4) . . ?
Cl1 C29 H29A 108.9 . . ?
Cl2 C29 H29A 108.9 . . ?
Cl1 C29 H29B 108.9 . . ?
Cl2 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C19 N9 N10 112.2(4) . . ?
C19 N9 C18 127.7(4) . . ?
N10 N9 C18 120.1(4) . . ?
O3 N11 C22 125.1(4) . . ?
O3 N11 C24 122.0(4) . . ?
C22 N11 C24 111.9(4) . . ?
C18 N7 C15 114.8(4) . . ?
O4 N12 C22 125.0(4) . . ?
O4 N12 C23 122.6(4) . . ?
C22 N12 C23 112.0(4) . . ?
C20 N10 N9 103.6(4) . . ?
C17 N8 C16 116.3(5) . . ?
N9 C19 C21 107.5(4) . . ?
N9 C19 H19 126.3 . . ?
C21 C19 H19 126.3 . . ?
N12 C22 N11 108.8(4) . . ?
N12 C22 C21 126.5(4) . . ?
N11 C22 C21 124.6(4) . . ?
C19 C21 C20 104.8(4) . . ?
C19 C21 C22 127.5(4) . . ?
C20 C21 C22 127.7(4) . . ?
N7 C18 C17 123.1(4) . . ?
N7 C18 N9 115.5(4) . . ?
C17 C18 N9 121.3(4) . . ?
N10 C20 C21 112.0(4) . . ?
N10 C20 H20 124.0 . . ?
C21 C20 H20 124.0 . . ?
N8 C17 C18 121.4(5) . . ?
N8 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
N12 C23 C28 106.0(4) . . ?
N12 C23 C27 109.9(4) . . ?
C28 C23 C27 110.7(5) . . ?
N12 C23 C24 100.9(4) . . ?
C28 C23 C24 114.1(5) . . ?
C27 C23 C24 114.5(5) . . ?
N8 C16 C15 121.7(5) . . ?
N8 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
N7 C15 C16 122.7(5) . . ?
N7 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C26 C24 N11 109.5(4) . . ?
C26 C24 C25 110.3(5) . . ?
N11 C24 C25 105.4(4) . . ?
C26 C24 C23 117.2(5) . . ?
N11 C24 C23 100.0(4) . . ?
C25 C24 C23 113.2(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 N3 C5 112.3(4) . . ?
N4 N3 C0AA 122.2(4) . . ?
C5 N3 C0AA 125.5(4) . . ?
O2 N6 C8 125.3(4) . . ?
O2 N6 C9 121.9(4) . . ?
C8 N6 C9 112.7(4) . . ?
N1 C0AA C3 122.8(4) . . ?
N1 C0AA N3 116.2(4) . . ?
C3 C0AA N3 121.0(4) . . ?
C6 N4 N3 104.1(4) . . ?
C0AA N1 C1 115.6(4) . . ?
O1 N0AA C8 125.7(4) . . ?
O1 N0AA C10 121.4(4) . . ?
C8 N0AA C10 112.7(4) . . ?
N0AA C8 N6 109.8(4) . . ?
N0AA C8 C7 124.5(4) . . ?
N6 C8 C7 125.7(4) . . ?
C2 N2 C3 116.7(5) . . ?
C5 C7 C6 105.2(4) . . ?
C5 C7 C8 124.8(4) . . ?
C6 C7 C8 130.0(4) . . ?
N6 C9 C14 109.4(4) . . ?
N6 C9 C13 106.9(4) . . ?
C14 C9 C13 109.8(4) . . ?
N6 C9 C10 101.5(3) . . ?
C14 C9 C10 115.1(4) . . ?
C13 C9 C10 113.5(4) . . ?
N4 C6 C7 112.2(4) . . ?
N4 C6 H6 123.9 . . ?
C7 C6 H6 123.9 . . ?
C12 C10 N0AA 108.6(4) . . ?
C12 C10 C11 110.2(4) . . ?
N0AA C10 C11 105.2(4) . . ?
C12 C10 C9 116.0(4) . . ?
N0AA C10 C9 101.4(4) . . ?
C11 C10 C9 114.3(4) . . ?
N2 C3 C0AA 120.0(5) . . ?
N2 C3 H3 120.0 . . ?
C0AA C3 H3 120.0 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C2 C1 123.0(5) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N3 C5 C7 106.2(4) . . ?
N3 C5 H5 126.9 . . ?
C7 C5 H5 126.9 . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Cl1 C29 1.715(6) . ?
Cl2 C29 1.765(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N9 C19 1.347(6) . ?
N9 N10 1.383(5) . ?
N9 C18 1.408(6) . ?
O3 N11 1.284(5) . ?
N11 C22 1.353(6) . ?
N11 C24 1.506(6) . ?
N7 C18 1.317(6) . ?
N7 C15 1.346(7) . ?
N12 O4 1.277(5) . ?
N12 C22 1.346(6) . ?
N12 C23 1.505(6) . ?
N10 C20 1.322(6) . ?
N8 C17 1.315(6) . ?
N8 C16 1.341(7) . ?
C19 C21 1.356(7) . ?
C19 H19 0.9500 . ?
C22 C21 1.443(6) . ?
C21 C20 1.424(6) . ?
C18 C17 1.399(7) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C23 C28 1.506(8) . ?
C23 C27 1.523(8) . ?
C23 C24 1.566(8) . ?
C16 C15 1.374(8) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C24 C26 1.507(8) . ?
C24 C25 1.536(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 N4 1.371(5) . ?
N3 C5 1.361(6) . ?
N3 C0AA 1.403(6) . ?
N6 O2 1.286(5) . ?
N6 C8 1.341(6) . ?
N6 C9 1.496(6) . ?
C0AA N1 1.313(6) . ?
C0AA C3 1.401(7) . ?
N4 C6 1.324(6) . ?
N1 C1 1.334(6) . ?
N0AA O1 1.275(5) . ?
N0AA C8 1.328(6) . ?
N0AA C10 1.504(6) . ?
C8 C7 1.447(6) . ?
N2 C2 1.306(7) . ?
N2 C3 1.335(6) . ?
C7 C5 1.378(6) . ?
C7 C6 1.406(7) . ?
C9 C14 1.501(7) . ?
C9 C13 1.540(7) . ?
C9 C10 1.563(6) . ?
C6 H6 0.9500 . ?
C10 C12 1.513(7) . ?
C10 C11 1.538(7) . ?
C3 H3 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 C1 1.362(7) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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
C19 N9 N10 C20 -1.3(5) . . . . ?
C18 N9 N10 C20 179.8(4) . . . . ?
N10 N9 C19 C21 0.4(5) . . . . ?
C18 N9 C19 C21 179.2(4) . . . . ?
O4 N12 C22 N11 179.6(4) . . . . ?
C23 N12 C22 N11 6.2(6) . . . . ?
O4 N12 C22 C21 -2.7(8) . . . . ?
C23 N12 C22 C21 -176.2(5) . . . . ?
O3 N11 C22 N12 -179.4(4) . . . . ?
C24 N11 C22 N12 11.4(6) . . . . ?
O3 N11 C22 C21 2.9(8) . . . . ?
C24 N11 C22 C21 -166.4(5) . . . . ?
N9 C19 C21 C20 0.5(5) . . . . ?
N9 C19 C21 C22 178.4(4) . . . . ?
N12 C22 C21 C19 -175.3(5) . . . . ?
N11 C22 C21 C19 2.1(8) . . . . ?
N12 C22 C21 C20 2.1(8) . . . . ?
N11 C22 C21 C20 179.4(5) . . . . ?
C15 N7 C18 C17 0.6(7) . . . . ?
C15 N7 C18 N9 -179.4(4) . . . . ?
C19 N9 C18 N7 2.4(7) . . . . ?
N10 N9 C18 N7 -178.9(4) . . . . ?
C19 N9 C18 C17 -177.6(4) . . . . ?
N10 N9 C18 C17 1.1(6) . . . . ?
N9 N10 C20 C21 1.6(5) . . . . ?
C19 C21 C20 N10 -1.4(5) . . . . ?
C22 C21 C20 N10 -179.2(5) . . . . ?
C16 N8 C17 C18 -1.4(7) . . . . ?
N7 C18 C17 N8 0.1(8) . . . . ?
N9 C18 C17 N8 -179.9(4) . . . . ?
O4 N12 C23 C28 -74.1(6) . . . . ?
C22 N12 C23 C28 99.5(5) . . . . ?
O4 N12 C23 C27 45.5(7) . . . . ?
C22 N12 C23 C27 -140.8(5) . . . . ?
O4 N12 C23 C24 166.7(5) . . . . ?
C22 N12 C23 C24 -19.6(5) . . . . ?
C17 N8 C16 C15 2.0(8) . . . . ?
C18 N7 C15 C16 0.0(8) . . . . ?
N8 C16 C15 N7 -1.4(9) . . . . ?
O3 N11 C24 C26 44.2(7) . . . . ?
C22 N11 C24 C26 -146.3(5) . . . . ?
O3 N11 C24 C25 -74.5(6) . . . . ?
C22 N11 C24 C25 95.1(5) . . . . ?
O3 N11 C24 C23 167.9(4) . . . . ?
C22 N11 C24 C23 -22.5(5) . . . . ?
N12 C23 C24 C26 141.4(5) . . . . ?
C28 C23 C24 C26 28.3(7) . . . . ?
C27 C23 C24 C26 -100.7(6) . . . . ?
N12 C23 C24 N11 23.2(5) . . . . ?
C28 C23 C24 N11 -89.9(5) . . . . ?
C27 C23 C24 N11 141.1(5) . . . . ?
N12 C23 C24 C25 -88.4(5) . . . . ?
C28 C23 C24 C25 158.5(4) . . . . ?
C27 C23 C24 C25 29.5(6) . . . . ?
N4 N3 C0AA N1 179.0(4) . . . . ?
C5 N3 C0AA N1 0.6(7) . . . . ?
N4 N3 C0AA C3 -1.3(6) . . . . ?
C5 N3 C0AA C3 -179.7(4) . . . . ?
C5 N3 N4 C6 -0.8(5) . . . . ?
C0AA N3 N4 C6 -179.4(4) . . . . ?
C3 C0AA N1 C1 -0.9(7) . . . . ?
N3 C0AA N1 C1 178.9(4) . . . . ?
O1 N0AA C8 N6 -179.0(5) . . . . ?
C10 N0AA C8 N6 5.3(6) . . . . ?
O1 N0AA C8 C7 2.3(8) . . . . ?
C10 N0AA C8 C7 -173.4(4) . . . . ?
O2 N6 C8 N0AA -180.0(5) . . . . ?
C9 N6 C8 N0AA 4.2(6) . . . . ?
O2 N6 C8 C7 -1.3(8) . . . . ?
C9 N6 C8 C7 -177.1(4) . . . . ?
N0AA C8 C7 C5 1.8(8) . . . . ?
N6 C8 C7 C5 -176.6(5) . . . . ?
N0AA C8 C7 C6 -177.8(5) . . . . ?
N6 C8 C7 C6 3.8(8) . . . . ?
O2 N6 C9 C14 51.0(6) . . . . ?
C8 N6 C9 C14 -133.1(4) . . . . ?
O2 N6 C9 C13 -67.9(5) . . . . ?
C8 N6 C9 C13 108.1(4) . . . . ?
O2 N6 C9 C10 173.0(4) . . . . ?
C8 N6 C9 C10 -11.1(5) . . . . ?
N3 N4 C6 C7 0.6(5) . . . . ?
C5 C7 C6 N4 -0.3(5) . . . . ?
C8 C7 C6 N4 179.4(4) . . . . ?
O1 N0AA C10 C12 49.7(7) . . . . ?
C8 N0AA C10 C12 -134.4(5) . . . . ?
O1 N0AA C10 C11 -68.3(6) . . . . ?
C8 N0AA C10 C11 107.6(5) . . . . ?
O1 N0AA C10 C9 172.4(5) . . . . ?
C8 N0AA C10 C9 -11.7(5) . . . . ?
N6 C9 C10 C12 130.0(4) . . . . ?
C14 C9 C10 C12 -112.1(5) . . . . ?
C13 C9 C10 C12 15.6(6) . . . . ?
N6 C9 C10 N0AA 12.5(4) . . . . ?
C14 C9 C10 N0AA 130.5(4) . . . . ?
C13 C9 C10 N0AA -101.8(4) . . . . ?
N6 C9 C10 C11 -100.1(4) . . . . ?
C14 C9 C10 C11 17.9(6) . . . . ?
C13 C9 C10 C11 145.6(4) . . . . ?
C2 N2 C3 C0AA 0.4(7) . . . . ?
N1 C0AA C3 N2 0.2(7) . . . . ?
N3 C0AA C3 N2 -179.5(4) . . . . ?
C3 N2 C2 C1 -0.4(8) . . . . ?
N4 N3 C5 C7 0.6(5) . . . . ?
C0AA N3 C5 C7 179.2(4) . . . . ?
C6 C7 C5 N3 -0.2(5) . . . . ?
C8 C7 C5 N3 -179.9(4) . . . . ?
C0AA N1 C1 C2 0.9(8) . . . . ?
N2 C2 C1 N1 -0.3(9) . . . . ?
