#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563712.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_1563712
loop_
_publ_author_name
'Mondal, Pradip Kumar'
'Mirmehrabi, Mahmoud'
'Rohani, Sohrab'
_publ_section_title
;
 Insight into the Formation of Heteromolecular Hydrogen Bonds between
 Dasatinib and GRAS Molecules
;
_journal_name_full               'Organic Process Research & Development'
_journal_paper_doi               10.1021/acs.oprd.0c00549
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C26 H32 Cl N7 O6 S, 0.5(C4 H5 O4), H2 O'
_chemical_formula_sum            'C26 H34 Cl N7 O7 S'
_chemical_formula_weight         624.121
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_audit_creation_date             2020-07-25
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.793(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5141(5)
_cell_length_b                   30.3107(17)
_cell_length_c                   11.2831(6)
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.58
_cell_measurement_theta_min      2.92
_cell_volume                     2953.9(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9823
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9823
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31510
_diffrn_reflns_point_group_measured_fraction_full 0.9659
_diffrn_reflns_point_group_measured_fraction_max 0.9452
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         69.42
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.290
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             1319.029
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.6986
_refine_diff_density_min         -0.4750
_refine_diff_density_rms         0.0819
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_d_res_high            0.8235
_refine_ls_d_res_low             15.1554
_refine_ls_goodness_of_fit_ref   1.0630
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0630
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0919P)²+0.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.906
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              36
_reflns_limit_k_min              -34
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                7513
_reflns_number_total             10496
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            op0c00549_si_002.cif
_cod_data_source_block           DASA-SA-H2O
_cod_depositor_comments
;

2022-04-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H68 Cl2 N14 O14 S2'
_cod_original_formula_weight         1248.243
_cod_original_formula_moiety
'C22 H27 Cl N7 O2 S, C26 H32 Cl N7 O6 S, C4 H5 O4, 2(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               1563712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13a,H13b), O14(H14a,H14b)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1b,H1c), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C23(H23a,H23b), C24(H24a,H24b), C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b),
  C28(H28a,H28b), C46(H46a,H46b), C47(H47a,H47b), C50(H50a,H50b), C51(H51a,H51b)
2.c Me refined with riding coordinates:
 C10(H10a,H10b,H10c), C22(H22a,H22b,H22c), C33(H33a,H33b,H33c), C44(H44a,H44b,
 H44c)
2.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N7(H7), N12(H12), N14(H14), C8(H8), C13(H13), C18(H18), C19(H19),
 C20(H20), C30(H30), C35(H35), C40(H40), C41(H41), C42(H42)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-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_refinement_flags_posn
Cl1 Cl 0.6027(2) 0.72410(7) 0.46428(17) 0.0580(5) Uani 1.000000 .
Cl2 Cl 1.0892(2) 0.51257(7) 0.43556(17) 0.0608(5) Uani 1.000000 .
S1 S 0.36762(17) 0.57265(6) 0.33139(15) 0.0401(4) Uani 1.000000 .
S2 S 0.87706(16) 0.66477(5) 0.33374(14) 0.0348(3) Uani 1.000000 .
O1 O -0.6101(6) 0.3740(2) -0.6263(6) 0.0761(18) Uani 1.000000 .
H1 H -0.642(11) 0.3712(2) -0.570(7) 0.114(3) Uiso 1.000000 GR
O2 O 0.4978(5) 0.63504(17) 0.5590(4) 0.0443(11) Uani 1.000000 .
O3 O -0.1411(8) 0.86138(19) -0.6552(8) 0.088(2) Uani 1.000000 .
H3 H -0.2348(19) 0.8638(7) -0.679(10) 0.131(3) Uiso 1.000000 GR
O4 O 0.9904(4) 0.59761(16) 0.5448(4) 0.0432(11) Uani 1.000000 .
O5 O 0.0616(5) 0.79190(16) 0.1170(4) 0.0476(11) Uani 1.000000 .
O6 O 0.2781(5) 0.75405(14) 0.2310(4) 0.0467(10) Uani 1.000000 .
O7 O 0.3518(5) 0.85853(16) 0.3295(4) 0.0439(11) Uani 1.000000 .
O8 O 0.6014(6) 0.86923(18) 0.3849(5) 0.0715(16) Uani 1.000000 .
O9 O -0.0063(7) 0.8501(2) -0.2458(6) 0.0804(17) Uani 1.000000 .
O10 O 0.1566(6) 0.87837(18) -0.3237(5) 0.0556(13) Uani 1.000000 .
O11 O 0.3960(8) 0.8924(2) -0.0189(7) 0.098(2) Uani 1.000000 .
H11 H 0.4871(10) 0.887(3) 0.028(9) 0.147(3) Uiso 1.000000 GR
O12 O 0.5040(7) 0.9395(2) -0.1022(5) 0.0779(19) Uani 1.000000 .
O13 O 0.8303(15) 0.8510(4) -0.0928(16) 0.226(7) Uani 1.000000 .
N1 N -0.3477(7) 0.4326(2) -0.4524(5) 0.0461(14) Uani 1.000000 .
N2 N -0.1543(7) 0.4718(2) -0.2023(6) 0.0544(17) Uani 1.000000 .
N3 N -0.1373(6) 0.51969(19) -0.0402(5) 0.0424(13) Uani 1.000000 .
N4 N 0.1038(6) 0.54250(18) 0.1272(5) 0.0413(13) Uani 1.000000 .
N5 N 0.3337(7) 0.5122(2) 0.1401(6) 0.0535(15) Uani 1.000000 .
H5 H 0.3787(7) 0.4926(2) 0.1131(6) 0.0642(18) Uiso 1.000000 R
N6 N 0.5789(7) 0.5371(2) 0.2731(7) 0.0628(18) Uani 1.000000 .
N7 N 0.7434(6) 0.63643(19) 0.5763(5) 0.0397(12) Uani 1.000000 .
H7 H 0.8101(6) 0.62406(19) 0.5542(5) 0.0476(15) Uiso 1.000000 R
N8 N 0.1603(5) 0.80558(18) -0.4383(4) 0.0352(12) Uani 1.000000 .
N9 N 0.3660(5) 0.7611(2) -0.2050(5) 0.0424(13) Uani 1.000000 .
N10 N 0.3872(5) 0.71323(18) -0.0384(5) 0.0380(12) Uani 1.000000 .
N11 N 0.6300(6) 0.69673(18) 0.1371(5) 0.0370(12) Uani 1.000000 .
N12 N 0.8544(6) 0.72786(19) 0.1527(5) 0.0413(12) Uani 1.000000 .
H12 H 0.8991(6) 0.74845(19) 0.1288(5) 0.0496(15) Uiso 1.000000 R
N13 N 1.0959(6) 0.70221(18) 0.2957(5) 0.0419(13) Uani 1.000000 .
N14 N 1.2390(5) 0.59577(18) 0.5745(5) 0.0360(11) Uani 1.000000 .
H14 H 1.3117(5) 0.60853(18) 0.5611(5) 0.0432(14) Uiso 1.000000 R
C1 C -0.5967(9) 0.4191(3) -0.6486(7) 0.059(2) Uani 1.000000 .
H1b H -0.6472(9) 0.4252(3) -0.7415(7) 0.071(3) Uiso 1.000000 R
H1c H -0.6472(9) 0.4365(3) -0.6055(7) 0.071(3) Uiso 1.000000 R
C2 C -0.4278(9) 0.4316(3) -0.5964(7) 0.058(2) Uani 1.000000 .
H2a H -0.4195(9) 0.4605(3) -0.6299(7) 0.070(2) Uiso 1.000000 R
H2b H -0.3753(9) 0.4107(3) -0.6290(7) 0.070(2) Uiso 1.000000 R
C3 C -0.4060(8) 0.4677(2) -0.3908(7) 0.0511(18) Uani 1.000000 .
H3a H -0.3948(8) 0.4963(2) -0.4249(7) 0.061(2) Uiso 1.000000 R
H3b H -0.5154(8) 0.4629(2) -0.4149(7) 0.061(2) Uiso 1.000000 R
C4 C -0.3211(8) 0.4684(3) -0.2438(8) 0.056(2) Uani 1.000000 .
H4a H -0.3444(8) 0.4417(3) -0.2083(8) 0.067(2) Uiso 1.000000 R
H4b H -0.3566(8) 0.4933(3) -0.2097(8) 0.067(2) Uiso 1.000000 R
C5 C -0.0911(8) 0.4374(3) -0.2611(7) 0.0518(18) Uani 1.000000 .
H5a H 0.0188(8) 0.4421(3) -0.2344(7) 0.062(2) Uiso 1.000000 R
H5b H -0.1051(8) 0.4083(3) -0.2313(7) 0.062(2) Uiso 1.000000 R
C6 C -0.1763(8) 0.4400(3) -0.4096(7) 0.0537(19) Uani 1.000000 .
H6a H -0.1357(8) 0.4178(3) -0.4489(7) 0.064(2) Uiso 1.000000 R
H6b H -0.1594(8) 0.4687(3) -0.4391(7) 0.064(2) Uiso 1.000000 R
C7 C -0.0623(8) 0.4926(2) -0.0904(7) 0.0479(17) Uani 1.000000 .
C8 C 0.0991(8) 0.4874(2) -0.0287(7) 0.0500(18) Uani 1.000000 .
H8 H 0.1506(8) 0.4673(2) -0.0588(7) 0.060(2) Uiso 1.000000 R
C9 C -0.0492(8) 0.5427(2) 0.0644(7) 0.0437(16) Uani 1.000000 .
C10 C -0.1315(8) 0.5743(2) 0.1177(6) 0.0487(16) Uani 1.000000 .
H10a H -0.2412(8) 0.5722(2) 0.0666(6) 0.073(2) Uiso 1.000000 R
H10b H -0.1077(8) 0.5668(2) 0.2068(6) 0.073(2) Uiso 1.000000 R
H10c H -0.0978(8) 0.6039(2) 0.1136(6) 0.073(2) Uiso 1.000000 R
C11 C 0.1768(8) 0.5135(2) 0.0783(7) 0.0464(16) Uani 1.000000 .
C12 C 0.4304(7) 0.5389(2) 0.2420(7) 0.0431(16) Uani 1.000000 .
C13 C 0.6509(8) 0.5648(3) 0.3782(8) 0.060(2) Uani 1.000000 .
H13 H 0.7578(8) 0.5685(3) 0.4159(8) 0.072(2) Uiso 1.000000 R
C14 C 0.5609(7) 0.5863(2) 0.4239(7) 0.0434(16) Uani 1.000000 .
C15 C 0.5959(7) 0.6206(2) 0.5253(6) 0.0435(16) Uani 1.000000 .
C16 C 0.7915(7) 0.6727(3) 0.6649(6) 0.0417(16) Uani 1.000000 .
C17 C 0.7341(7) 0.7146(3) 0.6231(6) 0.0449(16) Uani 1.000000 .
C18 C 0.7856(7) 0.7505(3) 0.7080(6) 0.0511(18) Uani 1.000000 .
H18 H 0.7484(7) 0.7787(3) 0.6800(6) 0.061(2) Uiso 1.000000 R
C19 C 0.8926(8) 0.7432(3) 0.8342(7) 0.065(2) Uani 1.000000 .
H19 H 0.9282(8) 0.7667(3) 0.8922(7) 0.077(3) Uiso 1.000000 R
C20 C 0.9476(8) 0.7008(3) 0.8752(7) 0.059(2) Uani 1.000000 .
H20 H 1.0206(8) 0.6965(3) 0.9605(7) 0.070(3) Uiso 1.000000 R
C21 C 0.8977(7) 0.6655(3) 0.7940(6) 0.0548(19) Uani 1.000000 .
C22 C 0.9641(7) 0.6191(2) 0.8407(6) 0.0476(18) Uani 1.000000 .
H22a H 0.9160(7) 0.5983(2) 0.7711(6) 0.071(3) Uiso 1.000000 R
H22b H 1.0738(7) 0.6194(2) 0.8658(6) 0.071(3) Uiso 1.000000 R
H22c H 0.9439(7) 0.6108(2) 0.9141(6) 0.071(3) Uiso 1.000000 R
C23 C -0.0999(9) 0.8202(4) -0.6245(10) 0.094(4) Uani 1.000000 .
H23a H -0.1270(9) 0.8118(4) -0.5537(10) 0.113(4) Uiso 1.000000 R
H23b H -0.1604(9) 0.8019(4) -0.6991(10) 0.113(4) Uiso 1.000000 R
C24 C 0.0711(7) 0.8096(3) -0.5835(6) 0.055(2) Uani 1.000000 .
H24a H 0.1171(7) 0.8326(3) -0.6153(6) 0.065(3) Uiso 1.000000 R
H24b H 0.0794(7) 0.7821(3) -0.6241(6) 0.065(3) Uiso 1.000000 R
C25 C 0.1064(7) 0.7663(2) -0.3885(6) 0.0393(15) Uani 1.000000 .
H25a H -0.0026(7) 0.7695(2) -0.4084(6) 0.0472(18) Uiso 1.000000 R
H25b H 0.1193(7) 0.7399(2) -0.4313(6) 0.0472(18) Uiso 1.000000 R
C26 C 0.1984(7) 0.7622(3) -0.2430(6) 0.0442(16) Uani 1.000000 .
H26a H 0.1679(7) 0.7353(3) -0.2131(6) 0.0531(19) Uiso 1.000000 R
H26b H 0.1742(7) 0.7869(3) -0.2002(6) 0.0531(19) Uiso 1.000000 R
C27 C 0.4208(7) 0.7967(3) -0.2599(6) 0.0453(17) Uani 1.000000 .
H27a H 0.4150(7) 0.8242(3) -0.2184(6) 0.054(2) Uiso 1.000000 R
H27b H 0.5284(7) 0.7915(3) -0.2423(6) 0.054(2) Uiso 1.000000 R
C28 C 0.3267(7) 0.8005(2) -0.4046(6) 0.0388(15) Uani 1.000000 .
H28a H 0.3423(7) 0.7742(2) -0.4470(6) 0.0466(18) Uiso 1.000000 R
H28b H 0.3625(7) 0.8257(2) -0.4373(6) 0.0466(18) Uiso 1.000000 R
C29 C 0.4592(7) 0.7424(2) -0.0894(6) 0.0390(15) Uani 1.000000 .
C30 C 0.6159(7) 0.7495(2) -0.0250(6) 0.0414(15) Uani 1.000000 .
H30 H 0.6659(7) 0.7702(2) -0.0548(6) 0.0497(18) Uiso 1.000000 R
C31 C 0.6960(7) 0.7248(2) 0.0857(6) 0.0388(14) Uani 1.000000 .
C32 C 0.4758(7) 0.6924(2) 0.0699(6) 0.0364(13) Uani 1.000000 .
C33 C 0.3987(7) 0.6604(2) 0.1273(6) 0.0427(15) Uani 1.000000 .
H33a H 0.4755(7) 0.6475(2) 0.2054(6) 0.064(2) Uiso 1.000000 R
H33b H 0.3235(7) 0.6758(2) 0.1478(6) 0.064(2) Uiso 1.000000 R
H33c H 0.3482(7) 0.6375(2) 0.0651(6) 0.064(2) Uiso 1.000000 R
C34 C 0.9470(7) 0.7018(2) 0.2524(6) 0.0383(14) Uani 1.000000 .
C35 C 1.1655(6) 0.6729(2) 0.3941(6) 0.0374(14) Uani 1.000000 .
H35 H 1.2723(6) 0.6692(2) 0.4344(6) 0.0449(17) Uiso 1.000000 R
C36 C 1.0682(7) 0.6495(2) 0.4291(6) 0.0355(14) Uani 1.000000 .
C37 C 1.0963(6) 0.6129(2) 0.5205(5) 0.0311(13) Uani 1.000000 .
C38 C 1.2740(6) 0.5576(2) 0.6528(6) 0.0377(15) Uani 1.000000 .
C39 C 1.2108(7) 0.5169(2) 0.5988(6) 0.0420(15) Uani 1.000000 .
C40 C 1.2499(8) 0.4789(3) 0.6740(8) 0.057(2) Uani 1.000000 .
H40 H 1.2099(8) 0.4517(3) 0.6372(8) 0.068(2) Uiso 1.000000 R
C41 C 1.3488(9) 0.4822(3) 0.8037(9) 0.067(2) Uani 1.000000 .
H41 H 1.3723(9) 0.4569(3) 0.8553(9) 0.081(3) Uiso 1.000000 R
C42 C 1.4128(8) 0.5210(3) 0.8584(8) 0.061(2) Uani 1.000000 .
H42 H 1.4810(8) 0.5219(3) 0.9463(8) 0.073(3) Uiso 1.000000 R
C43 C 1.3779(7) 0.5598(3) 0.7846(6) 0.0470(17) Uani 1.000000 .
C44 C 1.4444(7) 0.6060(3) 0.8437(5) 0.0459(17) Uani 1.000000 .
H44a H 1.4059(7) 0.6280(3) 0.7764(5) 0.069(3) Uiso 1.000000 R
H44b H 1.4125(7) 0.6131(3) 0.9117(5) 0.069(3) Uiso 1.000000 R
H44c H 1.5554(7) 0.6053(3) 0.8791(5) 0.069(3) Uiso 1.000000 R
C45 C 0.2025(8) 0.7868(2) 0.1530(6) 0.0430(15) Uani 1.000000 .
C46 C 0.2992(7) 0.8136(2) 0.1058(5) 0.0406(13) Uani 1.000000 .
H46a H 0.3021(7) 0.7991(2) 0.0303(5) 0.0488(16) Uiso 1.000000 R
H46b H 0.2498(7) 0.8420(2) 0.0774(5) 0.0488(16) Uiso 1.000000 R
C47 C 0.4625(7) 0.8211(2) 0.2046(6) 0.0468(16) Uani 1.000000 .
H47a H 0.5086(7) 0.7929(2) 0.2411(6) 0.0561(19) Uiso 1.000000 R
H47b H 0.5219(7) 0.8337(2) 0.1610(6) 0.0561(19) Uiso 1.000000 R
C48 C 0.4727(7) 0.8516(2) 0.3152(7) 0.0481(16) Uani 1.000000 .
C49 C 0.0782(9) 0.8806(3) -0.2533(8) 0.064(2) Uani 1.000000 .
C50 C 0.0977(10) 0.9215(3) -0.1722(8) 0.068(2) Uani 1.000000 .
H50a H 0.0059(10) 0.9397(3) -0.2130(8) 0.081(3) Uiso 1.000000 R
H50b H 0.1058(10) 0.9129(3) -0.0867(8) 0.081(3) Uiso 1.000000 R
C51 C 0.2421(9) 0.9495(3) -0.1548(7) 0.060(2) Uani 1.000000 .
H51a H 0.2314(9) 0.9590(3) -0.2402(7) 0.072(2) Uiso 1.000000 R
H51b H 0.2436(9) 0.9757(3) -0.1050(7) 0.072(2) Uiso 1.000000 R
C52 C 0.3873(9) 0.9273(3) -0.0909(7) 0.064(2) Uani 1.000000 .
H6 H 0.199(13) 0.737(4) 0.247(11) 0.14(4) Uiso 1.000000 .
H10 H 0.154(5) 0.8439(17) -0.387(5) 0.020(13) Uiso 1.000000 .
H1a H -0.375(7) 0.403(2) -0.420(6) 0.040(16) Uiso 1.000000 .
O14 O 0.7252(14) 0.8801(4) 0.0751(11) 0.150(3) Uiso 1.000000 .
H13a H 0.88(2) 0.871(5) -0.11(2) 0.339(10) Uiso 1.000000 G
H13b H 0.895(18) 0.830(5) -0.06(2) 0.339(10) Uiso 1.000000 G
H14a H 0.74(2) 0.871(5) 0.012(13) 0.225(5) Uiso 1.000000 G
H14b H 0.772(17) 0.905(3) 0.096(15) 0.225(5) Uiso 1.000000 G
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C14 S1 C12 87.4(3) . . ?
C36 S2 C34 88.1(3) . . ?
C1 O1 H1 109.5 . . ?
C23 O3 H3 109.5 . . ?
H6 O6 C45 106(7) . . ?
H10 O10 C49 120(2) . . ?
C52 O11 H11 109.5 . . ?
H13b O13 H13a 104.5 . . ?
C3 N1 C2 113.8(6) . . ?
C6 N1 C2 110.1(5) . . ?
C6 N1 C3 107.9(6) . . ?
H1a N1 C2 106(3) . . ?
H1a N1 C3 105(3) . . ?
H1a N1 C6 114(3) . . ?
C5 N2 C4 113.3(5) . . ?
C7 N2 C4 121.6(5) . . ?
C7 N2 C5 121.1(6) . . ?
C9 N3 C7 116.3(6) . . ?
C11 N4 C9 114.5(6) . . ?
C11 N5 H5 116.1(4) . . ?
C12 N5 H5 116.1(4) . . ?
C12 N5 C11 127.8(6) . . ?
C13 N6 C12 107.3(6) . . ?
C15 N7 H7 118.7(4) . . ?
C16 N7 H7 118.7(3) . . ?
C16 N7 C15 122.6(6) . . ?
C25 N8 C24 110.4(5) . . ?
C28 N8 C24 110.2(5) . . ?
C28 N8 C25 108.6(5) . . ?
H10 N8 C24 108(2) . . ?
H10 N8 C25 117(2) . . ?
H10 N8 C28 103(2) . . ?
C27 N9 C26 113.7(5) . . ?
C29 N9 C26 118.8(5) . . ?
C29 N9 C27 121.1(5) . . ?
C32 N10 C29 117.1(5) . . ?
C32 N11 C31 114.7(5) . . ?
C31 N12 H12 116.6(4) . . ?
C34 N12 H12 116.6(3) . . ?
C34 N12 C31 126.7(6) . . ?
C35 N13 C34 112.5(5) . . ?
C37 N14 H14 118.9(3) . . ?
C38 N14 H14 118.9(3) . . ?
C38 N14 C37 122.2(5) . . ?
H1b C1 O1 109.8(4) . . ?
H1c C1 O1 109.8(4) . . ?
H1c C1 H1b 108.2 . . ?
C2 C1 O1 109.6(6) . . ?
C2 C1 H1b 109.8(4) . . ?
C2 C1 H1c 109.8(4) . . ?
C1 C2 N1 114.1(6) . . ?
H2a C2 N1 108.7(4) . . ?
H2a C2 C1 108.7(4) . . ?
H2b C2 N1 108.7(4) . . ?
H2b C2 C1 108.7(5) . . ?
H2b C2 H2a 107.6 . . ?
H3a C3 N1 109.0(4) . . ?
H3b C3 N1 109.0(4) . . ?
H3b C3 H3a 107.8 . . ?
C4 C3 N1 112.8(6) . . ?
C4 C3 H3a 109.0(4) . . ?
C4 C3 H3b 109.0(4) . . ?
C3 C4 N2 111.2(6) . . ?
H4a C4 N2 109.4(4) . . ?
H4a C4 C3 109.4(4) . . ?
H4b C4 N2 109.4(4) . . ?
H4b C4 C3 109.4(4) . . ?
H4b C4 H4a 108.0 . . ?
H5a C5 N2 109.9(3) . . ?
H5b C5 N2 109.9(4) . . ?
H5b C5 H5a 108.3 . . ?
C6 C5 N2 108.9(6) . . ?
C6 C5 H5a 109.9(4) . . ?
C6 C5 H5b 109.9(4) . . ?
C5 C6 N1 110.3(5) . . ?
H6a C6 N1 109.6(4) . . ?
H6a C6 C5 109.6(4) . . ?
H6b C6 N1 109.6(4) . . ?
H6b C6 C5 109.6(4) . . ?
H6b C6 H6a 108.1 . . ?
N3 C7 N2 115.0(6) . . ?
C8 C7 N2 123.8(6) . . ?
C8 C7 N3 121.2(6) . . ?
H8 C8 C7 121.7(4) . . ?
C11 C8 C7 116.5(6) . . ?
C11 C8 H8 121.7(4) . . ?
N4 C9 N3 128.2(6) . . ?
C10 C9 N3 116.6(6) . . ?
C10 C9 N4 115.2(6) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
N5 C11 N4 116.3(6) . . ?
C8 C11 N4 123.1(6) . . ?
C8 C11 N5 120.5(6) . . ?
N5 C12 S1 124.2(5) . . ?
N6 C12 S1 118.2(6) . . ?
N6 C12 N5 117.6(6) . . ?
H13 C13 N6 121.3(4) . . ?
C14 C13 N6 117.4(7) . . ?
C14 C13 H13 121.3(5) . . ?
C13 C14 S1 109.7(6) . . ?
C15 C14 S1 118.1(4) . . ?
C15 C14 C13 131.9(6) . . ?
N7 C15 O2 121.9(7) . . ?
C14 C15 O2 122.4(6) . . ?
C14 C15 N7 115.7(6) . . ?
C17 C16 N7 120.2(6) . . ?
C21 C16 N7 119.4(7) . . ?
C21 C16 C17 120.4(7) . . ?
C16 C17 Cl1 121.2(5) . . ?
C18 C17 Cl1 118.4(6) . . ?
C18 C17 C16 120.4(6) . . ?
H18 C18 C17 120.7(4) . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7(6) . . ?
H19 C19 C18 119.9(6) . . ?
C20 C19 C18 120.3(8) . . ?
C20 C19 H19 119.9(4) . . ?
H20 C20 C19 119.1(4) . . ?
C21 C20 C19 121.8(7) . . ?
C21 C20 H20 119.1(5) . . ?
C20 C21 C16 118.4(8) . . ?
C22 C21 C16 120.7(7) . . ?
C22 C21 C20 120.7(6) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 O3 108.2(6) . . ?
H23b C23 O3 108.2(6) . . ?
H23b C23 H23a 107.35768857(2) . . ?
C24 C23 O3 116.3(8) . . ?
C24 C23 H23a 108.2(5) . . ?
C24 C23 H23b 108.2(6) . . ?
C23 C24 N8 113.0(6) . . ?
H24a C24 N8 109.0(3) . . ?
H24a C24 C23 109.0(5) . . ?
H24b C24 N8 109.0(4) . . ?
H24b C24 C23 109.0(6) . . ?
H24b C24 H24a 107.8 . . ?
H25a C25 N8 109.7(3) . . ?
H25b C25 N8 109.7(3) . . ?
H25b C25 H25a 108.2 . . ?
C26 C25 N8 110.0(5) . . ?
C26 C25 H25a 109.7(3) . . ?
C26 C25 H25b 109.7(4) . . ?
C25 C26 N9 112.5(5) . . ?
H26a C26 N9 109.1(4) . . ?
H26a C26 C25 109.1(4) . . ?
H26b C26 N9 109.1(4) . . ?
H26b C26 C25 109.1(4) . . ?
H26b C26 H26a 107.8 . . ?
H27a C27 N9 109.3(4) . . ?
H27b C27 N9 109.3(3) . . ?
H27b C27 H27a 108.0 . . ?
C28 C27 N9 111.4(6) . . ?
C28 C27 H27a 109.3(4) . . ?
C28 C27 H27b 109.3(3) . . ?
C27 C28 N8 112.0(5) . . ?
H28a C28 N8 109.2(3) . . ?
H28a C28 C27 109.2(4) . . ?
H28b C28 N8 109.2(3) . . ?
H28b C28 C27 109.2(4) . . ?
H28b C28 H28a 107.9 . . ?
N10 C29 N9 115.4(5) . . ?
C30 C29 N9 124.7(6) . . ?
C30 C29 N10 119.8(6) . . ?
H30 C30 C29 121.4(4) . . ?
C31 C30 C29 117.3(6) . . ?
C31 C30 H30 121.4(4) . . ?
N12 C31 N11 114.3(5) . . ?
C30 C31 N11 124.2(5) . . ?
C30 C31 N12 121.5(6) . . ?
N11 C32 N10 126.8(6) . . ?
C33 C32 N10 117.8(5) . . ?
C33 C32 N11 115.4(5) . . ?
H33a C33 C32 109.5 . . ?
H33b C33 C32 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C32 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
N12 C34 S2 123.5(5) . . ?
N13 C34 S2 114.0(4) . . ?
N13 C34 N12 122.4(5) . . ?
H35 C35 N13 122.4(3) . . ?
C36 C35 N13 115.1(5) . . ?
C36 C35 H35 122.4(4) . . ?
C35 C36 S2 110.2(5) . . ?
C37 C36 S2 118.2(4) . . ?
C37 C36 C35 131.3(6) . . ?
N14 C37 O4 121.2(5) . . ?
C36 C37 O4 120.9(5) . . ?
C36 C37 N14 117.8(5) . . ?
C39 C38 N14 120.5(5) . . ?
C43 C38 N14 120.1(6) . . ?
C43 C38 C39 119.3(6) . . ?
C38 C39 Cl2 120.5(5) . . ?
C40 C39 Cl2 118.7(6) . . ?
C40 C39 C38 120.7(7) . . ?
H40 C40 C39 120.6(5) . . ?
C41 C40 C39 118.8(8) . . ?
C41 C40 H40 120.6(5) . . ?
H41 C41 C40 119.1(5) . . ?
C42 C41 C40 121.8(7) . . ?
C42 C41 H41 119.1(5) . . ?
H42 C42 C41 119.6(5) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6(5) . . ?
C42 C43 C38 118.5(7) . . ?
C44 C43 C38 118.3(6) . . ?
C44 C43 C42 123.1(6) . . ?
H44a C44 C43 109.5 . . ?
H44b C44 C43 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
O6 C45 O5 121.7(6) . . ?
C46 C45 O5 124.3(6) . . ?
C46 C45 O6 113.8(6) . . ?
H46a C46 C45 108.5(3) . . ?
H46b C46 C45 108.5(4) . . ?
H46b C46 H46a 107.5 . . ?
C47 C46 C45 114.9(5) . . ?
C47 C46 H46a 108.5(3) . . ?
C47 C46 H46b 108.5(4) . . ?
H47a C47 C46 109.0(4) . . ?
H47b C47 C46 109.0(3) . . ?
H47b C47 H47a 107.8 . . ?
C48 C47 C46 113.0(5) . . ?
C48 C47 H47a 109.0(4) . . ?
C48 C47 H47b 109.0(3) . . ?
O8 C48 O7 123.7(6) . . ?
C47 C48 O7 117.6(6) . . ?
C47 C48 O8 118.6(6) . . ?
O10 C49 O9 123.7(7) . . ?
C50 C49 O9 119.0(7) . . ?
C50 C49 O10 117.2(6) . . ?
H50a C50 C49 108.8(5) . . ?
H50b C50 C49 108.8(5) . . ?
H50b C50 H50a 107.7 . . ?
C51 C50 C49 113.8(6) . . ?
C51 C50 H50a 108.8(4) . . ?
C51 C50 H50b 108.8(4) . . ?
H51a C51 C50 108.5(4) . . ?
H51b C51 C50 108.5(4) . . ?
H51b C51 H51a 107.5 . . ?
C52 C51 C50 114.9(7) . . ?
C52 C51 H51a 108.5(4) . . ?
C52 C51 H51b 108.5(4) . . ?
O12 C52 O11 118.9(8) . . ?
C51 C52 O11 119.2(8) . . ?
C51 C52 O12 121.9(8) . . ?
N8 H10 O10 173(4) . . ?
H14b O14 H14a 104.5 . . ?
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 C17 1.726(6) . ?
Cl2 C39 1.721(7) . ?
S1 C12 1.710(7) . ?
S1 C14 1.741(6) . ?
S2 C34 1.748(6) . ?
S2 C36 1.743(6) . ?
O1 H1 0.8200 . ?
O1 C1 1.405(10) . ?
O2 C15 1.227(8) . ?
O3 H3 0.8200 . ?
O3 C23 1.311(11) . ?
O4 C37 1.240(6) . ?
O5 C45 1.237(8) . ?
O6 C45 1.321(8) . ?
O6 H6 0.99(11) . ?
O7 C48 1.244(7) . ?
O8 C48 1.263(8) . ?
O9 C49 1.250(9) . ?
O10 C49 1.299(8) . ?
O10 H10 1.26(5) . ?
O11 H11 0.8200 . ?
O11 C52 1.314(10) . ?
O12 C52 1.227(9) . ?
O13 H13a 0.8500 . ?
O13 H13b 0.8500 . ?
N1 C2 1.478(9) . ?
N1 C3 1.498(8) . ?
N1 C6 1.510(8) . ?
N1 H1a 1.03(6) . ?
N2 C4 1.458(8) . ?
N2 C5 1.492(8) . ?
N2 C7 1.353(9) . ?
N3 C7 1.359(8) . ?
N3 C9 1.323(9) . ?
N4 C9 1.325(8) . ?
N4 C11 1.372(8) . ?
N5 H5 0.8600 . ?
N5 C11 1.358(8) . ?
N5 C12 1.391(9) . ?
N6 C12 1.306(9) . ?
N6 C13 1.379(10) . ?
N7 H7 0.8600 . ?
N7 C15 1.360(8) . ?
N7 C16 1.426(9) . ?
N8 C24 1.501(7) . ?
N8 C25 1.495(8) . ?
N8 C28 1.474(7) . ?
N8 H10 1.31(5) . ?
N9 C26 1.468(7) . ?
N9 C27 1.445(8) . ?
N9 C29 1.357(7) . ?
N10 C29 1.383(8) . ?
N10 C32 1.317(7) . ?
N11 C31 1.327(8) . ?
N11 C32 1.346(8) . ?
N12 H12 0.8600 . ?
N12 C31 1.377(7) . ?
N12 C34 1.355(8) . ?
N13 C34 1.291(8) . ?
N13 C35 1.359(8) . ?
N14 H14 0.8600 . ?
N14 C37 1.337(7) . ?
N14 C38 1.409(8) . ?
C1 H1b 0.9700 . ?
C1 H1c 0.9700 . ?
C1 C2 1.510(10) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.511(10) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.527(10) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 C8 1.403(10) . ?
C8 H8 0.9300 . ?
C8 C11 1.371(10) . ?
C9 C10 1.513(9) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.340(10) . ?
C14 C15 1.477(10) . ?
C16 C17 1.384(10) . ?
C16 C21 1.399(9) . ?
C17 C18 1.396(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(12) . ?
C21 C22 1.541(11) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C24 1.527(10) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C25 C26 1.507(8) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.501(9) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C29 C30 1.374(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(9) . ?
C32 C33 1.518(8) . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.349(8) . ?
C36 C37 1.462(8) . ?
C38 C39 1.396(10) . ?
C38 C43 1.400(9) . ?
C39 C40 1.384(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.349(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.399(10) . ?
C43 C44 1.567(10) . ?
C44 H44a 0.9600 . ?
C44 H44b 0.9600 . ?
C44 H44c 0.9600 . ?
C45 C46 1.483(8) . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
C46 C47 1.501(8) . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C47 C48 1.524(9) . ?
C49 C50 1.506(11) . ?
C50 H50a 0.9700 . ?
C50 H50b 0.9700 . ?
C50 C51 1.556(11) . ?
C51 H51a 0.9700 . ?
C51 H51b 0.9700 . ?
C51 C52 1.431(10) . ?
O14 H14a 0.8500 . ?
O14 H14b 0.8500 . ?
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
Cl1 C17 C16 N7 0.4(6) . . . . ?
Cl1 C17 C16 C21 -179.9(5) . . . . ?
Cl1 C17 C18 C19 -178.8(5) . . . . ?
Cl2 C39 C38 N14 0.1(5) . . . . ?
Cl2 C39 C38 C43 -177.2(5) . . . . ?
Cl2 C39 C40 C41 179.0(5) . . . . ?
S1 C12 N5 C11 12.8(8) . . . . ?
S1 C12 N6 C13 0.3(6) . . . . ?
S1 C14 C13 N6 -0.5(6) . . . . ?
S1 C14 C15 O2 10.7(6) . . . . ?
S1 C14 C15 N7 -167.2(5) . . . . ?
S2 C34 N12 C31 -11.6(7) . . . . ?
S2 C34 N13 C35 1.2(6) . . . . ?
S2 C36 C35 N13 0.0(5) . . . . ?
S2 C36 C37 O4 -11.1(5) . . . . ?
S2 C36 C37 N14 167.4(4) . . . . ?
O1 C1 C2 N1 -71.7(7) . . . . ?
O2 C15 N7 C16 -4.5(8) . . . . ?
O2 C15 C14 C13 -176.1(7) . . . . ?
O3 C23 C24 N8 101.3(9) . . . . ?
O4 C37 N14 C38 5.4(7) . . . . ?
O4 C37 C36 C35 175.4(6) . . . . ?
O5 C45 C46 C47 147.1(7) . . . . ?
O6 C45 C46 C47 -37.8(6) . . . . ?
O7 C48 C47 C46 16.0(7) . . . . ?
O8 C48 C47 C46 -162.3(6) . . . . ?
O9 C49 C50 C51 161.2(8) . . . . ?
O10 C49 C50 C51 -16.0(8) . . . . ?
O11 C52 C51 C50 -20.3(8) . . . . ?
O12 C52 C51 C50 159.1(7) . . . . ?
N1 C3 C4 N2 53.8(7) . . . . ?
N1 C6 C5 N2 -59.5(6) . . . . ?
N2 C7 N3 C9 -175.7(6) . . . . ?
N2 C7 C8 C11 175.0(7) . . . . ?
N3 C7 C8 C11 -4.7(8) . . . . ?
N3 C9 N4 C11 -2.4(8) . . . . ?
N4 C11 N5 C12 -4.6(8) . . . . ?
N4 C11 C8 C7 1.8(8) . . . . ?
N5 C11 C8 C7 -176.7(7) . . . . ?
N5 C12 N6 C13 -177.9(7) . . . . ?
N6 C13 C14 C15 -174.1(6) . . . . ?
N7 C15 C14 C13 6.0(8) . . . . ?
N7 C16 C17 C18 -177.4(5) . . . . ?
N7 C16 C21 C20 176.9(6) . . . . ?
N7 C16 C21 C22 0.7(6) . . . . ?
N8 C25 C26 N9 -54.4(6) . . . . ?
N8 C28 C27 N9 55.5(6) . . . . ?
N9 C29 N10 C32 176.1(6) . . . . ?
N9 C29 C30 C31 -174.3(7) . . . . ?
N10 C29 C30 C31 3.6(7) . . . . ?
N10 C32 N11 C31 -0.6(8) . . . . ?
N11 C31 N12 C34 8.8(8) . . . . ?
N11 C31 C30 C29 -4.0(8) . . . . ?
N12 C31 C30 C29 176.4(7) . . . . ?
N12 C34 N13 C35 -178.8(7) . . . . ?
N13 C35 C36 C37 173.8(5) . . . . ?
N14 C37 C36 C35 -6.1(8) . . . . ?
N14 C38 C39 C40 177.3(6) . . . . ?
N14 C38 C43 C42 -178.4(6) . . . . ?
N14 C38 C43 C44 4.0(6) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C16 C21 C20 C19 1.9(7) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 178.2(6) . . . . ?
C38 C39 C40 C41 1.8(7) . . . . ?
C38 C43 C42 C41 0.5(7) . . . . ?
C39 C40 C41 C42 -2.4(8) . . . . ?
C40 C41 C42 C43 1.3(8) . . . . ?
C41 C42 C43 C44 178.0(6) . . . . ?
C45 C46 C47 C48 -69.8(6) . . . . ?
C49 C50 C51 C52 -60.8(8) . . . . ?
