#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:06:49 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242723.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_7242723
loop_
_publ_author_name
'Ahmadi, Soroush'
'Mondal, Pradip Kumar'
'Mirmehrabi, Mahmoud'
'Rohani, Sohrab'
_publ_section_title
;
 Desolvation of dasatinib methanolate: an improved anhydrous polymorph
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4272
_journal_page_last               4283
_journal_paper_doi               10.1039/D1CE00337B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C25 H38 Cl N7 O5 S'
_chemical_formula_weight         584.13
_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-2018/3
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.922(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.673(4)
_cell_length_b                   8.2835(16)
_cell_length_c                   21.405(3)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.45
_cell_volume                     2946.0(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         2.024
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0492
_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)+(0.0664P)²+2.3801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4513
_reflns_number_total             6060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00337b1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7242723.cif.'
_cod_original_cell_volume        2946.1(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242723
_shelx_shelxl_version_number     2018/3
_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   0.905
_shelx_estimated_absorpt_t_max   0.985
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
S1 S -0.05101(3) 0.29285(7) 0.32815(3) 0.02175(15) Uani 1 1 d . . . . .
Cl1A Cl -0.39983(19) 0.2671(4) 0.28090(15) 0.0563(7) Uani 0.667(4) 1 d . . P A
1
C22A C -0.2962(8) 0.5335(18) 0.1038(7) 0.047(4) Uani 0.667(4) 1 d . . P A 1
H22A H -0.249043 0.546047 0.144199 0.070 Uiso 0.667(4) 1 calc R U P A 1
H22B H -0.280303 0.478204 0.069740 0.070 Uiso 0.667(4) 1 calc R U P A 1
H22C H -0.318039 0.640184 0.087450 0.070 Uiso 0.667(4) 1 calc R U P A 1
Cl1B Cl -0.2826(4) 0.5248(7) 0.1063(2) 0.0290(10) Uani 0.333(4) 1 d . . P A 2
C22B C -0.4062(15) 0.256(3) 0.2720(12) 0.047(4) Uani 0.333(4) 1 d . . P A 2
H22D H -0.363350 0.175308 0.286888 0.070 Uiso 0.333(4) 1 calc R U P A 2
H22E H -0.457113 0.208778 0.271661 0.070 Uiso 0.333(4) 1 calc R U P A 2
H22F H -0.392738 0.348727 0.302397 0.070 Uiso 0.333(4) 1 calc R U P A 2
O1 O 0.66513(12) 0.2941(3) 0.64600(10) 0.0477(5) Uani 1 1 d . . . . .
H1 H 0.644200 0.309629 0.604901 0.072 Uiso 1 1 calc R U . . .
O2 O -0.20467(9) 0.22841(19) 0.21305(7) 0.0232(3) Uani 1 1 d . . . . .
O4 O 0.51063(11) 0.5582(2) 0.58945(9) 0.0430(5) Uani 1 1 d . . . . .
H4 H 0.514117 0.459185 0.598519 0.064 Uiso 1 1 calc R U . . .
O5 O 0.38834(12) 0.7058(3) 0.49097(10) 0.0519(6) Uani 1 1 d . . . . .
H5C H 0.424109 0.654254 0.520310 0.078 Uiso 1 1 calc R U . . .
N1 N 0.49423(11) 0.2259(2) 0.62130(9) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.33269(11) 0.2196(2) 0.52932(9) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.24391(11) 0.1332(2) 0.42816(9) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.10434(11) 0.2019(2) 0.39071(9) 0.0240(4) Uani 1 1 d . . . . .
N5 N 0.05327(10) 0.3729(2) 0.45232(9) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.061602 0.426212 0.489623 0.028 Uiso 1 1 calc R U . . .
N6 N -0.07949(11) 0.4568(2) 0.42094(9) 0.0243(4) Uani 1 1 d . . . . .
N7 N -0.27923(11) 0.4252(2) 0.23802(9) 0.0261(4) Uani 1 1 d . . . . .
H7 H -0.278714 0.508331 0.263750 0.031 Uiso 1 1 calc R U . . .
C3 C 0.42518(13) 0.2461(3) 0.64371(11) 0.0258(5) Uani 1 1 d . . . . .
H3A H 0.440425 0.317843 0.683043 0.031 Uiso 1 1 calc R U . . .
H3B H 0.410038 0.139910 0.657135 0.031 Uiso 1 1 calc R U . . .
C4 C 0.35335(13) 0.3177(3) 0.58930(11) 0.0252(5) Uani 1 1 d . . . . .
H4B H 0.306674 0.323280 0.604841 0.030 Uiso 1 1 calc R U . . .
H4A H 0.366314 0.428876 0.579261 0.030 Uiso 1 1 calc R U . . .
C5 C 0.40096(13) 0.1864(3) 0.50732(11) 0.0285(5) Uani 1 1 d . . . . .
H5B H 0.417977 0.287483 0.491286 0.034 Uiso 1 1 calc R U . . .
H5A H 0.384436 0.108717 0.469943 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47104(13) 0.1171(3) 0.56378(11) 0.0290(5) Uani 1 1 d . . . . .
H6A H 0.455668 0.010823 0.576901 0.035 Uiso 1 1 calc R U . . .
H6B H 0.517513 0.100797 0.548609 0.035 Uiso 1 1 calc R U . . .
C7 C 0.25646(13) 0.2215(3) 0.48395(10) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.19331(13) 0.3062(3) 0.49420(10) 0.0230(5) Uani 1 1 d . . . . .
H8 H 0.201383 0.370650 0.532637 0.028 Uiso 1 1 calc R U . . .
C9 C 0.16922(13) 0.1273(3) 0.38497(11) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.15577(14) 0.0296(3) 0.32338(12) 0.0331(6) Uani 1 1 d . . . . .
H10A H 0.182088 0.082438 0.295278 0.050 Uiso 1 1 calc R U . . .
H10C H 0.097886 0.020864 0.298970 0.050 Uiso 1 1 calc R U . . .
H10B H 0.178517 -0.078555 0.335510 0.050 Uiso 1 1 calc R U . . .
C11 C 0.11852(13) 0.2912(3) 0.44556(10) 0.0218(5) Uani 1 1 d . . . . .
C12 C -0.02248(13) 0.3785(3) 0.40679(10) 0.0209(5) Uani 1 1 d . . . . .
C13 C -0.14899(13) 0.4553(3) 0.36716(10) 0.0244(5) Uani 1 1 d . . . . .
H13 H -0.196594 0.507276 0.367878 0.029 Uiso 1 1 calc R U . . .
C14 C -0.14609(13) 0.3751(3) 0.31262(10) 0.0212(5) Uani 1 1 d . . . . .
C15 C -0.21145(13) 0.3377(3) 0.25041(10) 0.0214(5) Uani 1 1 d . . . . .
C16 C -0.35172(13) 0.3887(3) 0.18499(11) 0.0243(5) Uani 1 1 d . . . . .
C17 C -0.41490(14) 0.3148(3) 0.19912(12) 0.0322(6) Uani 1 1 d . . . . .
C18 C -0.48725(15) 0.2839(3) 0.14859(15) 0.0411(7) Uani 1 1 d . . . . .
H18 H -0.530496 0.234203 0.158180 0.049 Uiso 1 1 calc R U . . .
C19 C -0.49547(15) 0.3263(3) 0.08409(14) 0.0416(7) Uani 1 1 d . . . . .
H19 H -0.544633 0.304727 0.049202 0.050 Uiso 1 1 calc R U . . .
C20 C -0.43364(15) 0.3991(3) 0.06989(12) 0.0337(6) Uani 1 1 d . . . . .
H20 H -0.440471 0.427099 0.025252 0.040 Uiso 1 1 calc R U . . .
C21 C -0.36112(14) 0.4327(3) 0.11980(11) 0.0267(5) Uani 1 1 d . . . . .
C23 C 0.1655(2) 0.5299(4) 0.33484(17) 0.0567(8) Uani 1 1 d . . . . .
H23A H 0.109918 0.490479 0.320431 0.085 Uiso 1 1 calc R U . B 1
H23B H 0.176886 0.591549 0.376117 0.085 Uiso 1 1 calc R U . B 1
H23C H 0.202472 0.438016 0.342509 0.085 Uiso 1 1 calc R U . B 1
C24 C 0.56717(18) 0.6448(4) 0.64211(14) 0.0438(7) Uani 1 1 d . . . . .
H24A H 0.562924 0.760321 0.631620 0.066 Uiso 1 1 calc R U . . .
H24B H 0.621678 0.607241 0.647713 0.066 Uiso 1 1 calc R U . . .
H24C H 0.555933 0.626592 0.683339 0.066 Uiso 1 1 calc R U . . .
C25 C 0.32652(18) 0.7495(4) 0.51548(15) 0.0447(7) Uani 1 1 d . . . . .
H25A H 0.295974 0.840275 0.489552 0.067 Uiso 1 1 calc R U . . .
H25B H 0.350194 0.781300 0.562230 0.067 Uiso 1 1 calc R U . . .
H25C H 0.290443 0.657367 0.511682 0.067 Uiso 1 1 calc R U . . .
O3 O 0.17550(15) 0.6264(3) 0.28709(11) 0.0651(7) Uani 1 1 d . . . . .
H3 H 0.222982 0.661105 0.299641 0.098 Uiso 1 1 calc R U . . .
C1 C 0.63968(14) 0.1453(3) 0.66237(13) 0.0362(6) Uani 1 1 d . . . . .
H1A H 0.682027 0.100906 0.701910 0.043 Uiso 1 1 calc R U . . .
H1B H 0.632102 0.069021 0.625122 0.043 Uiso 1 1 calc R U . . .
C2 C 0.56211(13) 0.1586(3) 0.67673(12) 0.0306(5) Uani 1 1 d . . . . .
H2A H 0.546893 0.049882 0.687646 0.037 Uiso 1 1 calc R U . . .
H2B H 0.571346 0.227733 0.716358 0.037 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'
S S 0.1246 0.1234 '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
C12 S1 C14 88.14(10) . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C17 C22B H22D 109.5 . . ?
C17 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C1 O1 H1 109.5 . . ?
C24 O4 H4 109.5 . . ?
C25 O5 H5C 109.5 . . ?
C3 N1 C6 108.62(17) . . ?
C3 N1 C2 108.59(18) . . ?
C6 N1 C2 111.09(18) . . ?
C7 N2 C4 120.68(18) . . ?
C7 N2 C5 119.67(18) . . ?
C4 N2 C5 113.70(17) . . ?
C9 N3 C7 117.34(19) . . ?
C11 N4 C9 115.09(18) . . ?
C12 N5 C11 126.29(18) . . ?
C12 N5 H5 116.9 . . ?
C11 N5 H5 116.9 . . ?
C12 N6 C13 109.85(18) . . ?
C15 N7 C16 122.73(19) . . ?
C15 N7 H7 118.6 . . ?
C16 N7 H7 118.6 . . ?
N1 C3 C4 111.40(19) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 110.51(19) . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4B C4 H4A 108.1 . . ?
N2 C5 C6 110.71(19) . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
H5B C5 H5A 108.1 . . ?
N1 C6 C5 110.79(19) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 N2 116.53(19) . . ?
N3 C7 C8 120.70(19) . . ?
N2 C7 C8 122.8(2) . . ?
C11 C8 C7 116.5(2) . . ?
C11 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
N3 C9 N4 126.5(2) . . ?
N3 C9 C10 117.1(2) . . ?
N4 C9 C10 116.42(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
N4 C11 C8 123.8(2) . . ?
N4 C11 N5 116.61(18) . . ?
C8 C11 N5 119.60(19) . . ?
N6 C12 N5 119.64(19) . . ?
N6 C12 S1 115.60(15) . . ?
N5 C12 S1 124.73(16) . . ?
C14 C13 N6 116.2(2) . . ?
C14 C13 H13 121.9 . . ?
N6 C13 H13 121.9 . . ?
C13 C14 C15 129.3(2) . . ?
C13 C14 S1 110.15(16) . . ?
C15 C14 S1 120.11(16) . . ?
O2 C15 N7 122.73(19) . . ?
O2 C15 C14 121.3(2) . . ?
N7 C15 C14 115.92(19) . . ?
C17 C16 C21 120.0(2) . . ?
C17 C16 N7 119.3(2) . . ?
C21 C16 N7 120.6(2) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 C22B 117.6(11) . . ?
C16 C17 C22B 122.0(11) . . ?
C18 C17 Cl1A 122.1(2) . . ?
C16 C17 Cl1A 117.6(2) . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 118.8(2) . . ?
C20 C21 C22A 119.8(6) . . ?
C16 C21 C22A 121.1(5) . . ?
C20 C21 Cl1B 123.7(3) . . ?
C16 C21 Cl1B 117.6(2) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 O3 H3 109.5 . . ?
O1 C1 C2 112.3(2) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 114.2(2) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
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
S1 C12 1.736(2) . ?
S1 C14 1.737(2) . ?
Cl1A C17 1.724(4) . ?
C22A C21 1.549(13) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Cl1B C21 1.691(6) . ?
C22B C17 1.59(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
O1 C1 1.397(3) . ?
O1 H1 0.8400 . ?
O2 C15 1.240(3) . ?
O4 C24 1.420(3) . ?
O4 H4 0.8400 . ?
O5 C25 1.411(3) . ?
O5 H5C 0.8400 . ?
N1 C3 1.465(3) . ?
N1 C6 1.467(3) . ?
N1 C2 1.479(3) . ?
N2 C7 1.366(3) . ?
N2 C4 1.457(3) . ?
N2 C5 1.463(3) . ?
N3 C9 1.330(3) . ?
N3 C7 1.353(3) . ?
N4 C11 1.337(3) . ?
N4 C9 1.345(3) . ?
N5 C12 1.362(3) . ?
N5 C11 1.386(3) . ?
N5 H5 0.8800 . ?
N6 C12 1.317(3) . ?
N6 C13 1.368(3) . ?
N7 C15 1.347(3) . ?
N7 C16 1.425(3) . ?
N7 H7 0.8800 . ?
C3 C4 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 C6 1.518(3) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.397(3) . ?
C8 C11 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.495(3) . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C13 C14 1.359(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.468(3) . ?
C16 C17 1.394(4) . ?
C16 C21 1.396(3) . ?
C17 C18 1.389(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C23 O3 1.356(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O3 H3 0.8400 . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C3 C4 -60.0(3) . . . . ?
C2 N1 C3 C4 179.1(2) . . . . ?
C7 N2 C4 C3 155.7(2) . . . . ?
C5 N2 C4 C3 -51.6(3) . . . . ?
N1 C3 C4 N2 55.5(3) . . . . ?
C7 N2 C5 C6 -154.7(2) . . . . ?
C4 N2 C5 C6 52.2(3) . . . . ?
C3 N1 C6 C5 60.2(3) . . . . ?
C2 N1 C6 C5 179.5(2) . . . . ?
N2 C5 C6 N1 -56.2(3) . . . . ?
C9 N3 C7 N2 176.7(2) . . . . ?
C9 N3 C7 C8 -1.8(3) . . . . ?
C4 N2 C7 N3 176.6(2) . . . . ?
C5 N2 C7 N3 25.5(3) . . . . ?
C4 N2 C7 C8 -4.9(3) . . . . ?
C5 N2 C7 C8 -156.0(2) . . . . ?
N3 C7 C8 C11 1.4(3) . . . . ?
N2 C7 C8 C11 -177.0(2) . . . . ?
C7 N3 C9 N4 0.7(4) . . . . ?
C7 N3 C9 C10 179.9(2) . . . . ?
C11 N4 C9 N3 0.7(3) . . . . ?
C11 N4 C9 C10 -178.6(2) . . . . ?
C9 N4 C11 C8 -1.0(3) . . . . ?
C9 N4 C11 N5 178.6(2) . . . . ?
C7 C8 C11 N4 0.0(3) . . . . ?
C7 C8 C11 N5 -179.5(2) . . . . ?
C12 N5 C11 N4 -4.2(3) . . . . ?
C12 N5 C11 C8 175.4(2) . . . . ?
C13 N6 C12 N5 176.4(2) . . . . ?
C13 N6 C12 S1 -2.0(3) . . . . ?
C11 N5 C12 N6 177.7(2) . . . . ?
C11 N5 C12 S1 -4.1(3) . . . . ?
C14 S1 C12 N6 1.96(18) . . . . ?
C14 S1 C12 N5 -176.3(2) . . . . ?
C12 N6 C13 C14 0.9(3) . . . . ?
N6 C13 C14 C15 173.1(2) . . . . ?
N6 C13 C14 S1 0.6(3) . . . . ?
C12 S1 C14 C13 -1.34(18) . . . . ?
C12 S1 C14 C15 -174.69(19) . . . . ?
C16 N7 C15 O2 7.0(3) . . . . ?
C16 N7 C15 C14 -170.9(2) . . . . ?
C13 C14 C15 O2 -160.1(2) . . . . ?
S1 C14 C15 O2 11.9(3) . . . . ?
C13 C14 C15 N7 17.8(4) . . . . ?
S1 C14 C15 N7 -170.27(16) . . . . ?
C15 N7 C16 C17 104.3(3) . . . . ?
C15 N7 C16 C21 -78.6(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
N7 C16 C17 C18 177.5(2) . . . . ?
C21 C16 C17 C22B 177.6(9) . . . . ?
N7 C16 C17 C22B -5.2(10) . . . . ?
C21 C16 C17 Cl1A -178.8(2) . . . . ?
N7 C16 C17 Cl1A -1.7(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C22B C17 C18 C19 -177.0(9) . . . . ?
Cl1A C17 C18 C19 179.5(2) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C19 C20 C21 C22A -172.5(7) . . . . ?
C19 C20 C21 Cl1B -179.0(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
N7 C16 C21 C20 -178.1(2) . . . . ?
C17 C16 C21 C22A 172.4(7) . . . . ?
N7 C16 C21 C22A -4.8(7) . . . . ?
C17 C16 C21 Cl1B 179.0(3) . . . . ?
N7 C16 C21 Cl1B 1.8(4) . . . . ?
C3 N1 C2 C1 -174.9(2) . . . . ?
C6 N1 C2 C1 65.7(3) . . . . ?
O1 C1 C2 N1 58.0(3) . . . . ?
