#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061176.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_7061176
loop_
_publ_author_name
'Shyamsivappan, Selvaraj'
'Vivek, Raju'
'Suresh, Thangaraj'
'Naveen, Palanivel'
'Kaviyarasu, Adhigaman'
'Amsaveni, Sundarasamy'
'Athimoolam, Shunmuganarayanan'
'Mohan, Palathurai Subramaniam'
_publ_section_title
;
 New
 N-(3′-acetyl-8-nitro-2,3-dihydro-1H,3′H-spiro[quinoline-4,2′-[1,3,4]thiadiazol]-5′-yl)
 acetamides induced cell death in MCF-7 cells via G2/M phase cell cycle
 arrest
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2817
_journal_page_last               2828
_journal_paper_doi               10.1039/D1NJ02550C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H13 Cl N5 O4 S'
_chemical_formula_sum            'C14 H13 Cl N5 O4 S'
_chemical_formula_weight         382.80
_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_creation_method           SHELXL-2014
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.620(9)
_cell_angle_beta                 105.192(12)
_cell_angle_gamma                100.914(9)
_cell_formula_units_Z            8
_cell_length_a                   12.294(7)
_cell_length_b                   16.369(7)
_cell_length_c                   18.699(10)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.24
_cell_volume                     3380(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65269
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         11902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+3.7135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8678
_reflns_number_total             11902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02550c2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
;
Adding full bibliography for 7061170--7061176.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H52 Cl4 N20 O16 S4'
_cod_original_formula_weight         1531.21
_cod_original_formula_moiety         'C56 H52 Cl4 N20 O16 S4'
_cod_original_formula_units_Z            2
_cod_database_code               7061176
_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.
;
_shelxl_version_number           2014-3
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
C1A C 0.6823(4) -0.0640(3) 0.0078(2) 0.0532(10) Uani 1 1 d . . . . .
C1B C 0.5884(3) 0.0187(2) 0.6574(2) 0.0400(8) Uani 1 1 d . . . . .
C1C C 0.8203(3) 0.5699(2) 0.28033(19) 0.0351(8) Uani 1 1 d . . . . .
C1D C 0.7918(4) 0.5621(2) 0.9801(2) 0.0453(9) Uani 1 1 d . . . . .
C2A C 0.5786(4) -0.1013(3) 0.0189(2) 0.0518(10) Uani 1 1 d . . . . .
H46 H 0.5343 -0.1581 -0.0118 0.062 Uiso 1 1 calc R U . . .
C2B C 0.5450(3) 0.0790(2) 0.6270(2) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.4850 0.0990 0.6407 0.047 Uiso 1 1 calc R U . . .
C2C C 0.8883(3) 0.5120(2) 0.2875(2) 0.0427(9) Uani 1 1 d . . . . .
H29 H 0.9338 0.5017 0.2553 0.051 Uiso 1 1 calc R U . . .
C2D C 0.8993(4) 0.6045(2) 0.9768(2) 0.0488(10) Uani 1 1 d . . . . .
H21 H 0.9358 0.6630 1.0065 0.059 Uiso 1 1 calc R U . . .
C3A C 0.5430(3) -0.0540(2) 0.0749(2) 0.0442(9) Uani 1 1 d . . . . .
C3B C 0.5911(3) 0.1089(2) 0.5767(2) 0.0365(8) Uani 1 1 d . . . . .
C3C C 0.8882(3) 0.4704(2) 0.3418(2) 0.0465(9) Uani 1 1 d . . . . .
C3D C 0.9500(3) 0.5589(2) 0.9293(2) 0.0428(9) Uani 1 1 d . . . . .
C4A C 0.6099(3) 0.0307(2) 0.1213(2) 0.0387(8) Uani 1 1 d . . . . .
H47 H 0.5845 0.0624 0.1593 0.046 Uiso 1 1 calc R U . . .
C4B C 0.6820(3) 0.0800(2) 0.5572(2) 0.0360(8) Uani 1 1 d . . . . .
H10 H 0.7125 0.1009 0.5227 0.043 Uiso 1 1 calc R U . . .
C4C C 0.8179(3) 0.4838(2) 0.3884(2) 0.0414(9) Uani 1 1 d . . . . .
H34 H 0.8193 0.4554 0.4257 0.050 Uiso 1 1 calc R U . . .
C4D C 0.8931(3) 0.4729(2) 0.88284(19) 0.0362(8) Uani 1 1 d . . . . .
H20 H 0.9283 0.4428 0.8504 0.043 Uiso 1 1 calc R U . . .
C5A C 0.7132(3) 0.0682(2) 0.11194(19) 0.0331(7) Uani 1 1 d . . . . .
C5B C 0.7277(3) 0.0210(2) 0.58793(19) 0.0315(7) Uani 1 1 d . . . . .
C5C C 0.7463(3) 0.5381(2) 0.38033(19) 0.0296(7) Uani 1 1 d . . . . .
C5D C 0.7854(3) 0.4311(2) 0.88364(18) 0.0311(7) Uani 1 1 d . . . . .
C6A C 0.7531(3) 0.0223(2) 0.0531(2) 0.0399(8) Uani 1 1 d . . . . .
C6B C 0.6818(3) -0.0137(2) 0.6398(2) 0.0360(8) Uani 1 1 d . . . . .
C6C C 0.7462(3) 0.5863(2) 0.32629(18) 0.0293(7) Uani 1 1 d . . . . .
C6D C 0.7318(3) 0.4736(2) 0.93557(19) 0.0363(8) Uani 1 1 d . . . . .
C7A C 0.7832(3) 0.1613(2) 0.16100(19) 0.0341(7) Uani 1 1 d . . . . .
C7B C 0.7255(3) -0.0725(2) 0.66742(19) 0.0316(7) Uani 1 1 d . . . . .
H8 H 0.7041 -0.0869 0.7078 0.038 Uiso 1 1 calc R U . . .
C7C C 0.6172(3) 0.6647(2) 0.37523(19) 0.0331(7) Uani 1 1 d . . . . .
H36 H 0.5548 0.6883 0.3525 0.040 Uiso 1 1 calc R U . . .
H37 H 0.6698 0.7092 0.4232 0.040 Uiso 1 1 calc R U . . .
C7D C 0.7231(3) 0.3377(2) 0.83013(19) 0.0322(7) Uani 1 1 d . . . . .
C8A C 0.9119(3) 0.1757(3) 0.1681(2) 0.0455(9) Uani 1 1 d . . . . .
H49 H 0.9538 0.2369 0.1958 0.055 Uiso 1 1 calc R U . . .
H50 H 0.9460 0.1404 0.1974 0.055 Uiso 1 1 calc R U . . .
C8B C 0.8910(3) -0.0503(2) 0.6200(2) 0.0416(9) Uani 1 1 d . . . . .
H5 H 0.9416 -0.0798 0.5977 0.050 Uiso 1 1 calc R U . . .
H6 H 0.9395 -0.0042 0.6681 0.050 Uiso 1 1 calc R U . . .
C8C C 0.5664(3) 0.5842(2) 0.39284(19) 0.0316(7) Uani 1 1 d . . . . .
H32 H 0.5127 0.5401 0.3450 0.038 Uiso 1 1 calc R U . . .
H33 H 0.5231 0.5988 0.4286 0.038 Uiso 1 1 calc R U . . .
C8D C 0.5915(3) 0.3194(2) 0.8150(2) 0.0440(9) Uani 1 1 d . . . . .
H23 H 0.5602 0.3554 0.7853 0.053 Uiso 1 1 calc R U . . .
H24 H 0.5532 0.2582 0.7845 0.053 Uiso 1 1 calc R U . . .
C9A C 0.9226(3) 0.1501(3) 0.0873(2) 0.0528(10) Uani 1 1 d . . . . .
H48 H 0.9673 0.1866 0.0685 0.063 Uiso 1 1 calc R U . . .
C9B C 0.8248(3) -0.0104(2) 0.56262(19) 0.0321(7) Uani 1 1 d . . . . .
C9C C 0.6648(3) 0.5483(2) 0.42933(18) 0.0293(7) Uani 1 1 d . . . . .
C9D C 0.5677(3) 0.3397(3) 0.8918(2) 0.0513(10) Uani 1 1 d . . . . .
H19 H 0.5206 0.3002 0.9067 0.062 Uiso 1 1 calc R U . . .
C10A C 0.8001(3) 0.1518(2) 0.2945(2) 0.0392(8) Uani 1 1 d . . . . .
C10B C 0.9678(3) 0.1372(2) 0.6045(2) 0.0367(8) Uani 1 1 d . . . . .
C10C C 0.5552(3) 0.3902(2) 0.3837(2) 0.0340(8) Uani 1 1 d . . . . .
C10D C 0.7400(3) 0.3671(2) 0.70772(19) 0.0335(8) Uani 1 1 d . . . . .
C11A C 0.7762(4) 0.1866(3) 0.3692(2) 0.0595(11) Uani 1 1 d . . . . .
H52 H 0.8042 0.1560 0.4046 0.089 Uiso 1 1 calc R U . . .
H53 H 0.6933 0.1781 0.3585 0.089 Uiso 1 1 calc R U . . .
H54 H 0.8156 0.2482 0.3924 0.089 Uiso 1 1 calc R U . . .
C11B C 1.0227(3) 0.2104(2) 0.5803(2) 0.0505(10) Uani 1 1 d . . . . .
H11 H 1.0082 0.1904 0.5249 0.076 Uiso 1 1 calc R U . . .
H12 H 1.1056 0.2293 0.6072 0.076 Uiso 1 1 calc R U . . .
H13 H 0.9896 0.2585 0.5933 0.076 Uiso 1 1 calc R U . . .
C11C C 0.5172(4) 0.3088(2) 0.4033(2) 0.0515(10) Uani 1 1 d . . . . .
H38 H 0.4505 0.3109 0.4207 0.077 Uiso 1 1 calc R U . . .
H39 H 0.5801 0.3048 0.4441 0.077 Uiso 1 1 calc R U . . .
H40 H 0.4963 0.2585 0.3578 0.077 Uiso 1 1 calc R U . . .
C11D C 0.7966(3) 0.3515(3) 0.6458(2) 0.0474(9) Uani 1 1 d . . . . .
H25 H 0.7772 0.2896 0.6193 0.071 Uiso 1 1 calc R U . . .
H26 H 0.8801 0.3742 0.6694 0.071 Uiso 1 1 calc R U . . .
H27 H 0.7690 0.3806 0.6090 0.071 Uiso 1 1 calc R U . . .
C12A C 0.6767(3) 0.2778(2) 0.19187(19) 0.0353(8) Uani 1 1 d . . . . .
C12B C 0.8220(3) -0.0227(2) 0.42428(19) 0.0275(7) Uani 1 1 d . . . . .
C12C C 0.6977(3) 0.5427(2) 0.56773(19) 0.0313(7) Uani 1 1 d . . . . .
C12D C 0.8377(3) 0.2272(2) 0.80259(19) 0.0364(8) Uani 1 1 d . . . . .
C13A C 0.5835(4) 0.3744(3) 0.1340(2) 0.0481(9) Uani 1 1 d . . . . .
C13B C 0.7318(3) -0.1235(2) 0.2914(2) 0.0332(7) Uani 1 1 d . . . . .
C13C C 0.7747(3) 0.6401(3) 0.7033(2) 0.0464(9) Uani 1 1 d . . . . .
C13D C 0.9274(4) 0.1280(3) 0.8596(2) 0.0562(11) Uani 1 1 d . . . . .
C14A C 0.5090(4) 0.4358(3) 0.1458(3) 0.0687(13) Uani 1 1 d . . . . .
H44 H 0.5239 0.4619 0.2007 0.103 Uiso 1 1 calc R U . . .
H45 H 0.4278 0.4039 0.1210 0.103 Uiso 1 1 calc R U . . .
H55 H 0.5274 0.4810 0.1232 0.103 Uiso 1 1 calc R U . . .
C14B C 0.7170(4) -0.1336(3) 0.2080(2) 0.0534(10) Uani 1 1 d . . . . .
H1 H 0.6351 -0.1538 0.1781 0.080 Uiso 1 1 calc R U . . .
H3 H 0.7560 -0.1755 0.1886 0.080 Uiso 1 1 calc R U . . .
H4 H 0.7503 -0.0780 0.2033 0.080 Uiso 1 1 calc R U . . .
C14C C 0.7838(4) 0.6428(3) 0.7850(2) 0.0698(13) Uani 1 1 d . . . . .
H30 H 0.7448 0.6840 0.8058 0.105 Uiso 1 1 calc R U . . .
H31 H 0.8649 0.6608 0.8166 0.105 Uiso 1 1 calc R U . . .
H42 H 0.7476 0.5856 0.7852 0.105 Uiso 1 1 calc R U . . .
C14D C 1.0055(5) 0.0695(4) 0.8517(3) 0.0925(19) Uani 1 1 d . . . . .
H16 H 0.9707 0.0144 0.8566 0.139 Uiso 1 1 calc R U . . .
H17 H 1.0802 0.0966 0.8919 0.139 Uiso 1 1 calc R U . . .
H18 H 1.0159 0.0598 0.8014 0.139 Uiso 1 1 calc R U . . .
N11 N 0.7128(4) -0.1180(3) -0.0540(3) 0.0886(14) Uani 1 1 d . . . . .
N12 N 0.8535(3) 0.0607(2) 0.04321(19) 0.0516(8) Uani 1 1 d . . . . .
H51 H 0.8775 0.0303 0.0089 0.062 Uiso 1 1 calc R U . . .
N13 N 0.7648(2) 0.18814(17) 0.23805(16) 0.0344(6) Uani 1 1 d . . . . .
N14 N 0.7008(3) 0.24962(18) 0.25032(16) 0.0387(7) Uani 1 1 d . . . . .
N15 N 0.6116(3) 0.33807(19) 0.19229(17) 0.0419(7) Uani 1 1 d . . . . .
N21 N 0.5282(3) -0.0158(2) 0.7052(2) 0.0576(9) Uani 1 1 d . . . . .
N22 N 0.8048(4) -0.1150(3) 0.6370(2) 0.0747(11) Uani 1 1 d . . . . .
H7 H 0.8029 -0.1694 0.6298 0.090 Uiso 1 1 calc R U . . .
N23 N 0.9019(2) 0.06004(17) 0.54763(15) 0.0305(6) Uani 1 1 d . . . . .
N24 N 0.8903(2) 0.05209(17) 0.46971(15) 0.0304(6) Uani 1 1 d . . . . .
N25 N 0.8000(2) -0.04379(17) 0.34462(15) 0.0322(6) Uani 1 1 d . . . . .
H14 H 0.8308 -0.0046 0.3272 0.039 Uiso 1 1 calc R U . . .
N31 N 0.8313(3) 0.6154(2) 0.22420(18) 0.0487(8) Uani 1 1 d . . . . .
N32 N 0.6802(2) 0.64253(18) 0.32137(16) 0.0355(6) Uani 1 1 d . . . . .
H35 H 0.6753 0.6661 0.2848 0.043 Uiso 1 1 calc R U . . .
N33 N 0.6207(2) 0.46482(17) 0.44312(15) 0.0315(6) Uani 1 1 d . . . . .
N34 N 0.6373(2) 0.46739(18) 0.52036(16) 0.0341(6) Uani 1 1 d . . . . .
N35 N 0.7226(2) 0.55918(19) 0.64744(16) 0.0395(7) Uani 1 1 d . . . . .
H41 H 0.7039 0.5152 0.6633 0.047 Uiso 1 1 calc R U . . .
N41 N 0.7409(4) 0.6162(3) 1.02929(19) 0.0633(10) Uani 1 1 d . . . . .
N42 N 0.6288(3) 0.4297(2) 0.93890(18) 0.0464(8) Uani 1 1 d . . . . .
H22 H 0.5984 0.4568 0.9708 0.056 Uiso 1 1 calc R U . . .
N43 N 0.7543(2) 0.31886(17) 0.75713(15) 0.0319(6) Uani 1 1 d . . . . .
N44 N 0.8208(3) 0.25945(19) 0.74676(16) 0.0389(7) Uani 1 1 d . . . . .
N45 N 0.9046(3) 0.1684(2) 0.80420(18) 0.0529(9) Uani 1 1 d . . . . .
H28 H 0.9342 0.1563 0.7672 0.063 Uiso 1 1 calc R U . . .
O11 O 0.6492(5) -0.1920(3) -0.0908(3) 0.145(2) Uani 1 1 d . . . . .
O12 O 0.8020(4) -0.0893(3) -0.0677(3) 0.1225(17) Uani 1 1 d . . . . .
O13 O 0.8501(2) 0.09323(16) 0.28322(15) 0.0463(6) Uani 1 1 d . . . . .
O14 O 0.6158(3) 0.3575(2) 0.07817(19) 0.0797(10) Uani 1 1 d . . . . .
O21 O 0.5629(3) -0.0684(3) 0.7353(2) 0.0877(11) Uani 1 1 d . . . . .
O22 O 0.4428(3) 0.0078(3) 0.7132(2) 0.0862(11) Uani 1 1 d . . . . .
O23 O 0.9802(2) 0.14528(18) 0.67342(15) 0.0555(7) Uani 1 1 d . . . . .
O24 O 0.6867(2) -0.18143(15) 0.31296(14) 0.0466(6) Uani 1 1 d . . . . .
O31 O 0.8977(3) 0.6008(3) 0.1874(2) 0.0855(11) Uani 1 1 d . . . . .
O32 O 0.7763(3) 0.6694(2) 0.21673(18) 0.0705(9) Uani 1 1 d . . . . .
O33 O 0.5296(2) 0.39074(16) 0.31584(14) 0.0445(6) Uani 1 1 d . . . . .
O34 O 0.8101(3) 0.70370(18) 0.68567(16) 0.0664(8) Uani 1 1 d . . . . .
O41 O 0.7834(4) 0.6960(2) 1.0537(2) 0.0961(13) Uani 1 1 d . . . . .
O42 O 0.6551(3) 0.5803(3) 1.04381(19) 0.0836(11) Uani 1 1 d . . . . .
O43 O 0.6850(2) 0.42234(16) 0.71564(14) 0.0439(6) Uani 1 1 d . . . . .
O44 O 0.8865(4) 0.1398(2) 0.9121(2) 0.0861(11) Uani 1 1 d . . . . .
S1 S 0.72384(9) 0.23807(6) 0.11345(5) 0.0422(2) Uani 1 1 d . . . . .
S2 S 0.75784(7) -0.09556(5) 0.46480(5) 0.0347(2) Uani 1 1 d . . . . .
S3 S 0.74808(8) 0.62458(6) 0.52998(5) 0.0384(2) Uani 1 1 d . . . . .
S4 S 0.77897(9) 0.25939(6) 0.87658(5) 0.0444(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41450(10) -0.09866(7) 0.08969(7) 0.0667(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53544(8) 0.18208(6) 0.53421(7) 0.0560(3) Uani 1 1 d . . . . .
Cl3 Cl 0.97792(10) 0.40127(8) 0.35424(9) 0.0791(4) Uani 1 1 d . . . . .
Cl4 Cl 1.08258(10) 0.60842(7) 0.92156(6) 0.0668(3) 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'
S S 0.1246 0.1234 '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
C2A C1A C6A 122.4(4) . . ?
C2A C1A N11 116.0(4) . . ?
C6A C1A N11 121.6(4) . . ?
C2B C1B C6B 123.3(3) . . ?
C2B C1B N21 115.9(3) . . ?
C6B C1B N21 120.6(3) . . ?
C2C C1C C6C 122.7(3) . . ?
C2C C1C N31 115.9(3) . . ?
C6C C1C N31 121.4(3) . . ?
C2D C1D C6D 122.9(3) . . ?
C2D C1D N41 115.7(4) . . ?
C6D C1D N41 121.3(4) . . ?
C3A C2A C1A 119.5(3) . . ?
C3A C2A H46 120.3 . . ?
C1A C2A H46 120.3 . . ?
C3B C2B C1B 119.2(3) . . ?
C3B C2B H9 120.4 . . ?
C1B C2B H9 120.4 . . ?
C3C C2C C1C 119.6(3) . . ?
C3C C2C H29 120.2 . . ?
C1C C2C H29 120.2 . . ?
C3D C2D C1D 119.0(3) . . ?
C3D C2D H21 120.5 . . ?
C1D C2D H21 120.5 . . ?
C2A C3A C4A 120.2(3) . . ?
C2A C3A Cl1 120.4(3) . . ?
C4A C3A Cl1 119.4(3) . . ?
C2B C3B C4B 120.3(3) . . ?
C2B C3B Cl2 120.7(3) . . ?
C4B C3B Cl2 118.9(3) . . ?
C2C C3C C4C 120.3(3) . . ?
C2C C3C Cl3 120.1(3) . . ?
C4C C3C Cl3 119.6(3) . . ?
C2D C3D C4D 120.3(3) . . ?
C2D C3D Cl4 121.2(3) . . ?
C4D C3D Cl4 118.4(3) . . ?
C5A C4A C3A 121.2(3) . . ?
C5A C4A H47 119.4 . . ?
C3A C4A H47 119.4 . . ?
C5B C4B C3B 121.3(3) . . ?
C5B C4B H10 119.3 . . ?
C3B C4B H10 119.3 . . ?
C5C C4C C3C 121.2(3) . . ?
C5C C4C H34 119.4 . . ?
C3C C4C H34 119.4 . . ?
C5D C4D C3D 121.3(3) . . ?
C5D C4D H20 119.3 . . ?
C3D C4D H20 119.3 . . ?
C4A C5A C6A 120.8(3) . . ?
C4A C5A C7A 120.7(3) . . ?
C6A C5A C7A 118.4(3) . . ?
C4B C5B C6B 120.9(3) . . ?
C4B C5B C9B 119.1(3) . . ?
C6B C5B C9B 119.9(3) . . ?
C4C C5C C6C 120.9(3) . . ?
C4C C5C C9C 120.4(3) . . ?
C6C C5C C9C 118.7(3) . . ?
C4D C5D C6D 120.8(3) . . ?
C4D C5D C7D 120.2(3) . . ?
C6D C5D C7D 118.9(3) . . ?
N12 C6A C1A 123.8(3) . . ?
N12 C6A C5A 120.3(3) . . ?
C1A C6A C5A 115.9(3) . . ?
C7B C6B C5B 120.0(3) . . ?
C7B C6B C1B 125.1(3) . . ?
C5B C6B C1B 114.9(3) . . ?
N32 C6C C1C 124.2(3) . . ?
N32 C6C C5C 120.6(3) . . ?
C1C C6C C5C 115.1(3) . . ?
N42 C6D C1D 124.4(3) . . ?
N42 C6D C5D 120.1(3) . . ?
C1D C6D C5D 115.5(3) . . ?
N13 C7A C5A 112.6(3) . . ?
N13 C7A C8A 112.8(3) . . ?
C5A C7A C8A 111.2(3) . . ?
N13 C7A S1 102.2(2) . . ?
C5A C7A S1 108.7(2) . . ?
C8A C7A S1 108.8(2) . . ?
C6B C7B N22 122.8(3) . . ?
C6B C7B H8 118.6 . . ?
N22 C7B H8 118.6 . . ?
N32 C7C C8C 109.5(3) . . ?
N32 C7C H36 109.8 . . ?
C8C C7C H36 109.8 . . ?
N32 C7C H37 109.8 . . ?
C8C C7C H37 109.8 . . ?
H36 C7C H37 108.2 . . ?
N43 C7D C5D 111.6(3) . . ?
N43 C7D C8D 113.1(3) . . ?
C5D C7D C8D 110.3(3) . . ?
N43 C7D S4 102.7(2) . . ?
C5D C7D S4 109.5(2) . . ?
C8D C7D S4 109.3(2) . . ?
C9A C8A C7A 109.2(3) . . ?
C9A C8A H49 109.8 . . ?
C7A C8A H49 109.8 . . ?
C9A C8A H50 109.8 . . ?
C7A C8A H50 109.8 . . ?
H49 C8A H50 108.3 . . ?
N22 C8B C9B 109.6(3) . . ?
N22 C8B H5 109.7 . . ?
C9B C8B H5 109.7 . . ?
N22 C8B H6 109.7 . . ?
C9B C8B H6 109.7 . . ?
H5 C8B H6 108.2 . . ?
C7C C8C C9C 109.5(3) . . ?
C7C C8C H32 109.8 . . ?
C9C C8C H32 109.8 . . ?
C7C C8C H33 109.8 . . ?
C9C C8C H33 109.8 . . ?
H32 C8C H33 108.2 . . ?
C9D C8D C7D 109.6(3) . . ?
C9D C8D H23 109.7 . . ?
C7D C8D H23 109.7 . . ?
C9D C8D H24 109.7 . . ?
C7D C8D H24 109.7 . . ?
H23 C8D H24 108.2 . . ?
N12 C9A C8A 110.4(3) . . ?
N12 C9A H48 124.8 . . ?
C8A C9A H48 124.8 . . ?
N23 C9B C5B 111.0(3) . . ?
N23 C9B C8B 113.6(3) . . ?
C5B C9B C8B 111.5(3) . . ?
N23 C9B S2 102.9(2) . . ?
C5B C9B S2 108.6(2) . . ?
C8B C9B S2 108.7(2) . . ?
N33 C9C C8C 112.6(3) . . ?
N33 C9C C5C 111.0(2) . . ?
C8C C9C C5C 111.1(3) . . ?
N33 C9C S3 102.9(2) . . ?
C8C C9C S3 108.5(2) . . ?
C5C C9C S3 110.4(2) . . ?
N42 C9D C8D 110.0(3) . . ?
N42 C9D H19 125.0 . . ?
C8D C9D H19 125.0 . . ?
O13 C10A N13 120.1(3) . . ?
O13 C10A C11A 123.3(3) . . ?
N13 C10A C11A 116.6(3) . . ?
O23 C10B N23 120.2(3) . . ?
O23 C10B C11B 121.6(3) . . ?
N23 C10B C11B 118.3(3) . . ?
O33 C10C N33 119.9(3) . . ?
O33 C10C C11C 121.7(3) . . ?
N33 C10C C11C 118.4(3) . . ?
O43 C10D N43 120.6(3) . . ?
O43 C10D C11D 122.4(3) . . ?
N43 C10D C11D 117.0(3) . . ?
C10A C11A H52 109.5 . . ?
C10A C11A H53 109.5 . . ?
H52 C11A H53 109.5 . . ?
C10A C11A H54 109.5 . . ?
H52 C11A H54 109.5 . . ?
H53 C11A H54 109.5 . . ?
C10B C11B H11 109.5 . . ?
C10B C11B H12 109.5 . . ?
H11 C11B H12 109.5 . . ?
C10B C11B H13 109.5 . . ?
H11 C11B H13 109.5 . . ?
H12 C11B H13 109.5 . . ?
C10C C11C H38 109.5 . . ?
C10C C11C H39 109.5 . . ?
H38 C11C H39 109.5 . . ?
C10C C11C H40 109.5 . . ?
H38 C11C H40 109.5 . . ?
H39 C11C H40 109.5 . . ?
C10D C11D H25 109.5 . . ?
C10D C11D H26 109.5 . . ?
H25 C11D H26 109.5 . . ?
C10D C11D H27 109.5 . . ?
H25 C11D H27 109.5 . . ?
H26 C11D H27 109.5 . . ?
N14 C12A N15 118.8(3) . . ?
N14 C12A S1 119.3(3) . . ?
N15 C12A S1 121.8(2) . . ?
N24 C12B N25 119.7(3) . . ?
N24 C12B S2 118.9(2) . . ?
N25 C12B S2 121.4(2) . . ?
N34 C12C N35 120.3(3) . . ?
N34 C12C S3 118.7(2) . . ?
N35 C12C S3 121.1(2) . . ?
N44 C12D N45 119.4(3) . . ?
N44 C12D S4 119.6(3) . . ?
N45 C12D S4 121.0(3) . . ?
O14 C13A N15 122.1(4) . . ?
O14 C13A C14A 123.4(4) . . ?
N15 C13A C14A 114.4(3) . . ?
O24 C13B N25 120.6(3) . . ?
O24 C13B C14B 123.1(3) . . ?
N25 C13B C14B 116.3(3) . . ?
O34 C13C N35 120.9(3) . . ?
O34 C13C C14C 123.5(4) . . ?
N35 C13C C14C 115.6(3) . . ?
O44 C13D N45 121.3(4) . . ?
O44 C13D C14D 122.4(4) . . ?
N45 C13D C14D 116.3(4) . . ?
C13A C14A H44 109.5 . . ?
C13A C14A H45 109.5 . . ?
H44 C14A H45 109.5 . . ?
C13A C14A H55 109.5 . . ?
H44 C14A H55 109.5 . . ?
H45 C14A H55 109.5 . . ?
C13B C14B H1 109.5 . . ?
C13B C14B H3 109.5 . . ?
H1 C14B H3 109.5 . . ?
C13B C14B H4 109.5 . . ?
H1 C14B H4 109.5 . . ?
H3 C14B H4 109.5 . . ?
C13C C14C H30 109.5 . . ?
C13C C14C H31 109.5 . . ?
H30 C14C H31 109.5 . . ?
C13C C14C H42 109.5 . . ?
H30 C14C H42 109.5 . . ?
H31 C14C H42 109.5 . . ?
C13D C14D H16 109.5 . . ?
C13D C14D H17 109.5 . . ?
H16 C14D H17 109.5 . . ?
C13D C14D H18 109.5 . . ?
H16 C14D H18 109.5 . . ?
H17 C14D H18 109.5 . . ?
O11 N11 O12 121.4(4) . . ?
O11 N11 C1A 118.9(5) . . ?
O12 N11 C1A 119.7(4) . . ?
C6A N12 C9A 123.5(3) . . ?
C6A N12 H51 118.2 . . ?
C9A N12 H51 118.2 . . ?
C10A N13 N14 118.7(3) . . ?
C10A N13 C7A 123.1(3) . . ?
N14 N13 C7A 118.0(3) . . ?
C12A N14 N13 110.1(3) . . ?
C13A N15 C12A 123.8(3) . . ?
O22 N21 O21 121.6(3) . . ?
O22 N21 C1B 118.7(4) . . ?
O21 N21 C1B 119.7(3) . . ?
C7B N22 C8B 110.2(3) . . ?
C7B N22 H7 124.9 . . ?
C8B N22 H7 124.9 . . ?
C10B N23 N24 119.1(3) . . ?
C10B N23 C9B 122.9(3) . . ?
N24 N23 C9B 117.1(2) . . ?
C12B N24 N23 110.8(3) . . ?
C13B N25 C12B 124.1(3) . . ?
C13B N25 H14 118.0 . . ?
C12B N25 H14 118.0 . . ?
O31 N31 O32 121.7(3) . . ?
O31 N31 C1C 119.1(3) . . ?
O32 N31 C1C 119.2(3) . . ?
C6C N32 C7C 122.2(3) . . ?
C6C N32 H35 118.9 . . ?
C7C N32 H35 118.9 . . ?
C10C N33 N34 119.9(3) . . ?
C10C N33 C9C 122.3(3) . . ?
N34 N33 C9C 117.3(2) . . ?
C12C N34 N33 111.3(3) . . ?
C13C N35 C12C 125.3(3) . . ?
C13C N35 H41 117.4 . . ?
C12C N35 H41 117.4 . . ?
O41 N41 O42 122.3(4) . . ?
O41 N41 C1D 118.8(4) . . ?
O42 N41 C1D 118.9(4) . . ?
C6D N42 C9D 123.5(3) . . ?
C6D N42 H22 118.2 . . ?
C9D N42 H22 118.2 . . ?
C10D N43 N44 117.9(3) . . ?
C10D N43 C7D 123.5(3) . . ?
N44 N43 C7D 117.6(2) . . ?
C12D N44 N43 110.4(3) . . ?
C13D N45 C12D 125.2(3) . . ?
C13D N45 H28 117.4 . . ?
C12D N45 H28 117.4 . . ?
C12A S1 C7A 89.84(16) . . ?
C12B S2 C9B 89.44(15) . . ?
C12C S3 C9C 89.26(15) . . ?
C12D S4 C7D 89.39(15) . . ?
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
C1A C2A 1.396(6) . ?
C1A C6A 1.419(5) . ?
C1A N11 1.447(5) . ?
C1B C2B 1.382(5) . ?
C1B C6B 1.431(5) . ?
C1B N21 1.451(5) . ?
C1C C2C 1.386(5) . ?
C1C C6C 1.423(4) . ?
C1C N31 1.452(5) . ?
C1D C2D 1.396(6) . ?
C1D C6D 1.415(5) . ?
C1D N41 1.457(5) . ?
C2A C3A 1.360(5) . ?
C2A H46 0.9300 . ?
C2B C3B 1.360(5) . ?
C2B H9 0.9300 . ?
C2C C3C 1.357(5) . ?
C2C H29 0.9300 . ?
C2D C3D 1.367(5) . ?
C2D H21 0.9300 . ?
C3A C4A 1.392(5) . ?
C3A Cl1 1.732(4) . ?
C3B C4B 1.390(4) . ?
C3B Cl2 1.744(3) . ?
C3C C4C 1.387(5) . ?
C3C Cl3 1.739(4) . ?
C3D C4D 1.384(5) . ?
C3D Cl4 1.737(4) . ?
C4A C5A 1.377(5) . ?
C4A H47 0.9300 . ?
C4B C5B 1.376(5) . ?
C4B H10 0.9300 . ?
C4C C5C 1.372(5) . ?
C4C H34 0.9300 . ?
C4D C5D 1.376(5) . ?
C4D H20 0.9300 . ?
C5A C6A 1.421(5) . ?
C5A C7A 1.512(5) . ?
C5B C6B 1.423(5) . ?
C5B C9B 1.523(4) . ?
C5C C6C 1.430(4) . ?
C5C C9C 1.529(4) . ?
C5D C6D 1.425(5) . ?
C5D C7D 1.519(5) . ?
C6A N12 1.356(5) . ?
C6B C7B 1.336(5) . ?
C6C N32 1.343(4) . ?
C6D N42 1.357(5) . ?
C7A N13 1.486(4) . ?
C7A C8A 1.520(5) . ?
C7A S1 1.864(3) . ?
C7B N22 1.452(5) . ?
C7B H8 0.9300 . ?
C7C N32 1.441(4) . ?
C7C C8C 1.499(4) . ?
C7C H36 0.9700 . ?
C7C H37 0.9700 . ?
C7D N43 1.487(4) . ?
C7D C8D 1.523(5) . ?
C7D S4 1.858(3) . ?
C8A C9A 1.510(5) . ?
C8A H49 0.9700 . ?
C8A H50 0.9700 . ?
C8B N22 1.506(5) . ?
C8B C9B 1.528(5) . ?
C8B H5 0.9700 . ?
C8B H6 0.9700 . ?
C8C C9C 1.521(4) . ?
C8C H32 0.9700 . ?
C8C H33 0.9700 . ?
C8D C9D 1.509(5) . ?
C8D H23 0.9700 . ?
C8D H24 0.9700 . ?
C9A N12 1.448(5) . ?
C9A H48 0.9300 . ?
C9B N23 1.482(4) . ?
C9B S2 1.859(3) . ?
C9C N33 1.483(4) . ?
C9C S3 1.863(3) . ?
C9D N42 1.444(5) . ?
C9D H19 0.9300 . ?
C10A O13 1.237(4) . ?
C10A N13 1.353(4) . ?
C10A C11A 1.496(5) . ?
C10B O23 1.227(4) . ?
C10B N23 1.366(4) . ?
C10B C11B 1.490(5) . ?
C10C O33 1.227(4) . ?
C10C N33 1.360(4) . ?
C10C C11C 1.492(5) . ?
C10D O43 1.231(4) . ?
C10D N43 1.357(4) . ?
C10D C11D 1.493(5) . ?
C11A H52 0.9600 . ?
C11A H53 0.9600 . ?
C11A H54 0.9600 . ?
C11B H11 0.9600 . ?
C11B H12 0.9600 . ?
C11B H13 0.9600 . ?
C11C H38 0.9600 . ?
C11C H39 0.9600 . ?
C11C H40 0.9600 . ?
C11D H25 0.9600 . ?
C11D H26 0.9600 . ?
C11D H27 0.9600 . ?
C12A N14 1.278(4) . ?
C12A N15 1.383(4) . ?
C12A S1 1.737(3) . ?
C12B N24 1.280(4) . ?
C12B N25 1.380(4) . ?
C12B S2 1.741(3) . ?
C12C N34 1.270(4) . ?
C12C N35 1.384(4) . ?
C12C S3 1.752(3) . ?
C12D N44 1.272(4) . ?
C12D N45 1.380(4) . ?
C12D S4 1.736(3) . ?
C13A O14 1.200(5) . ?
C13A N15 1.367(5) . ?
C13A C14A 1.496(6) . ?
C13B O24 1.217(4) . ?
C13B N25 1.374(4) . ?
C13B C14B 1.484(5) . ?
C13C O34 1.208(4) . ?
C13C N35 1.372(5) . ?
C13C C14C 1.492(5) . ?
C13D O44 1.205(5) . ?
C13D N45 1.361(5) . ?
C13D C14D 1.487(6) . ?
C14A H44 0.9600 . ?
C14A H45 0.9600 . ?
C14A H55 0.9600 . ?
C14B H1 0.9600 . ?
C14B H3 0.9600 . ?
C14B H4 0.9600 . ?
C14C H30 0.9600 . ?
C14C H31 0.9600 . ?
C14C H42 0.9600 . ?
C14D H16 0.9600 . ?
C14D H17 0.9600 . ?
C14D H18 0.9600 . ?
N11 O11 1.220(5) . ?
N11 O12 1.225(6) . ?
N12 H51 0.8600 . ?
N13 N14 1.401(4) . ?
N21 O22 1.216(4) . ?
N21 O21 1.225(4) . ?
N22 H7 0.8600 . ?
N23 N24 1.396(4) . ?
N25 H14 0.8600 . ?
N31 O31 1.217(4) . ?
N31 O32 1.223(4) . ?
N32 H35 0.8600 . ?
N33 N34 1.393(4) . ?
N35 H41 0.8600 . ?
N41 O41 1.225(5) . ?
N41 O42 1.236(5) . ?
N42 H22 0.8600 . ?
N43 N44 1.393(4) . ?
N45 H28 0.8600 . ?
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
C6A C1A C2A C3A 0.1(6) . . . . ?
N11 C1A C2A C3A -178.9(4) . . . . ?
C6B C1B C2B C3B 1.0(5) . . . . ?
N21 C1B C2B C3B -174.9(3) . . . . ?
C6C C1C C2C C3C -2.0(5) . . . . ?
N31 C1C C2C C3C 176.3(3) . . . . ?
C6D C1D C2D C3D -0.6(6) . . . . ?
N41 C1D C2D C3D -177.4(3) . . . . ?
C1A C2A C3A C4A -0.6(6) . . . . ?
C1A C2A C3A Cl1 179.8(3) . . . . ?
C1B C2B C3B C4B -1.0(5) . . . . ?
C1B C2B C3B Cl2 177.7(3) . . . . ?
C1C C2C C3C C4C 1.8(6) . . . . ?
C1C C2C C3C Cl3 -177.2(3) . . . . ?
C1D C2D C3D C4D 2.6(5) . . . . ?
C1D C2D C3D Cl4 179.0(3) . . . . ?
C2A C3A C4A C5A -0.2(5) . . . . ?
Cl1 C3A C4A C5A 179.4(3) . . . . ?
C2B C3B C4B C5B -0.1(5) . . . . ?
Cl2 C3B C4B C5B -178.8(3) . . . . ?
C2C C3C C4C C5C 0.7(6) . . . . ?
Cl3 C3C C4C C5C 179.8(3) . . . . ?
C2D C3D C4D C5D -0.6(5) . . . . ?
Cl4 C3D C4D C5D -177.2(3) . . . . ?
C3A C4A C5A C6A 1.6(5) . . . . ?
C3A C4A C5A C7A 178.1(3) . . . . ?
C3B C4B C5B C6B 1.2(5) . . . . ?
C3B C4B C5B C9B 178.2(3) . . . . ?
C3C C4C C5C C6C -3.2(5) . . . . ?
C3C C4C C5C C9C 176.9(3) . . . . ?
C3D C4D C5D C6D -3.4(5) . . . . ?
C3D C4D C5D C7D 178.0(3) . . . . ?
C2A C1A C6A N12 -179.4(4) . . . . ?
N11 C1A C6A N12 -0.4(6) . . . . ?
C2A C1A C6A C5A 1.1(6) . . . . ?
N11 C1A C6A C5A -179.9(4) . . . . ?
C4A C5A C6A N12 178.5(3) . . . . ?
C7A C5A C6A N12 1.9(5) . . . . ?
C4A C5A C6A C1A -2.0(5) . . . . ?
C7A C5A C6A C1A -178.6(3) . . . . ?
C4B C5B C6B C7B 178.3(3) . . . . ?
C9B C5B C6B C7B 1.3(5) . . . . ?
C4B C5B C6B C1B -1.1(5) . . . . ?
C9B C5B C6B C1B -178.0(3) . . . . ?
C2B C1B C6B C7B -179.3(4) . . . . ?
N21 C1B C6B C7B -3.6(6) . . . . ?
C2B C1B C6B C5B 0.0(5) . . . . ?
N21 C1B C6B C5B 175.7(3) . . . . ?
C2C C1C C6C N32 179.3(3) . . . . ?
N31 C1C C6C N32 1.1(5) . . . . ?
C2C C1C C6C C5C -0.4(5) . . . . ?
N31 C1C C6C C5C -178.6(3) . . . . ?
C4C C5C C6C N32 -176.8(3) . . . . ?
C9C C5C C6C N32 3.2(4) . . . . ?
C4C C5C C6C C1C 2.9(4) . . . . ?
C9C C5C C6C C1C -177.1(3) . . . . ?
C2D C1D C6D N42 178.1(3) . . . . ?
N41 C1D C6D N42 -5.3(5) . . . . ?
C2D C1D C6D C5D -3.1(5) . . . . ?
N41 C1D C6D C5D 173.5(3) . . . . ?
C4D C5D C6D N42 -176.1(3) . . . . ?
C7D C5D C6D N42 2.5(5) . . . . ?
C4D C5D C6D C1D 5.0(5) . . . . ?
C7D C5D C6D C1D -176.4(3) . . . . ?
C4A C5A C7A N13 27.4(4) . . . . ?
C6A C5A C7A N13 -156.0(3) . . . . ?
C4A C5A C7A C8A 155.1(3) . . . . ?
C6A C5A C7A C8A -28.3(4) . . . . ?
C4A C5A C7A S1 -85.1(3) . . . . ?
C6A C5A C7A S1 91.5(3) . . . . ?
C5B C6B C7B N22 -10.9(5) . . . . ?
C1B C6B C7B N22 168.4(4) . . . . ?
C4D C5D C7D N43 -29.3(4) . . . . ?
C6D C5D C7D N43 152.0(3) . . . . ?
C4D C5D C7D C8D -156.0(3) . . . . ?
C6D C5D C7D C8D 25.4(4) . . . . ?
C4D C5D C7D S4 83.7(3) . . . . ?
C6D C5D C7D S4 -94.9(3) . . . . ?
N13 C7A C8A C9A -177.8(3) . . . . ?
C5A C7A C8A C9A 54.5(4) . . . . ?
S1 C7A C8A C9A -65.2(3) . . . . ?
N32 C7C C8C C9C 60.1(3) . . . . ?
N43 C7D C8D C9D 179.7(3) . . . . ?
C5D C7D C8D C9D -54.5(4) . . . . ?
S4 C7D C8D C9D 66.0(3) . . . . ?
C7A C8A C9A N12 -55.4(4) . . . . ?
C4B C5B C9B N23 33.8(4) . . . . ?
C6B C5B C9B N23 -149.1(3) . . . . ?
C4B C5B C9B C8B 161.6(3) . . . . ?
C6B C5B C9B C8B -21.4(4) . . . . ?
C4B C5B C9B S2 -78.6(3) . . . . ?
C6B C5B C9B S2 98.4(3) . . . . ?
N22 C8B C9B N23 174.8(3) . . . . ?
N22 C8B C9B C5B 48.5(4) . . . . ?
N22 C8B C9B S2 -71.2(3) . . . . ?
C7C C8C C9C N33 -175.8(3) . . . . ?
C7C C8C C9C C5C -50.6(3) . . . . ?
C7C C8C C9C S3 70.9(3) . . . . ?
C4C C5C C9C N33 -34.3(4) . . . . ?
C6C C5C C9C N33 145.8(3) . . . . ?
C4C C5C C9C C8C -160.4(3) . . . . ?
C6C C5C C9C C8C 19.7(4) . . . . ?
C4C C5C C9C S3 79.2(3) . . . . ?
C6C C5C C9C S3 -100.8(3) . . . . ?
C7D C8D C9D N42 56.8(4) . . . . ?
C2A C1A N11 O11 -1.5(7) . . . . ?
C6A C1A N11 O11 179.5(5) . . . . ?
C2A C1A N11 O12 179.3(5) . . . . ?
C6A C1A N11 O12 0.3(8) . . . . ?
C1A C6A N12 C9A 177.2(4) . . . . ?
C5A C6A N12 C9A -3.4(6) . . . . ?
C8A C9A N12 C6A 31.0(5) . . . . ?
O13 C10A N13 N14 175.3(3) . . . . ?
C11A C10A N13 N14 -5.1(5) . . . . ?
O13 C10A N13 C7A -0.1(5) . . . . ?
C11A C10A N13 C7A 179.4(3) . . . . ?
C5A C7A N13 C10A 66.4(4) . . . . ?
C8A C7A N13 C10A -60.4(4) . . . . ?
S1 C7A N13 C10A -177.1(3) . . . . ?
C5A C7A N13 N14 -109.0(3) . . . . ?
C8A C7A N13 N14 124.1(3) . . . . ?
S1 C7A N13 N14 7.4(3) . . . . ?
N15 C12A N14 N13 178.8(3) . . . . ?
S1 C12A N14 N13 0.0(4) . . . . ?
C10A N13 N14 C12A 179.0(3) . . . . ?
C7A N13 N14 C12A -5.3(4) . . . . ?
O14 C13A N15 C12A -1.5(6) . . . . ?
C14A C13A N15 C12A 178.1(4) . . . . ?
N14 C12A N15 C13A 178.1(3) . . . . ?
S1 C12A N15 C13A -3.1(5) . . . . ?
C2B C1B N21 O22 2.3(6) . . . . ?
C6B C1B N21 O22 -173.7(4) . . . . ?
C2B C1B N21 O21 -178.8(4) . . . . ?
C6B C1B N21 O21 5.2(6) . . . . ?
C6B C7B N22 C8B 39.6(5) . . . . ?
C9B C8B N22 C7B -57.1(4) . . . . ?
O23 C10B N23 N24 -179.2(3) . . . . ?
C11B C10B N23 N24 1.1(4) . . . . ?
O23 C10B N23 C9B 12.0(5) . . . . ?
C11B C10B N23 C9B -167.7(3) . . . . ?
C5B C9B N23 C10B 63.0(4) . . . . ?
C8B C9B N23 C10B -63.6(4) . . . . ?
S2 C9B N23 C10B 179.0(2) . . . . ?
C5B C9B N23 N24 -106.0(3) . . . . ?
C8B C9B N23 N24 127.4(3) . . . . ?
S2 C9B N23 N24 10.0(3) . . . . ?
N25 C12B N24 N23 -179.4(2) . . . . ?
S2 C12B N24 N23 1.2(3) . . . . ?
C10B N23 N24 C12B -177.3(3) . . . . ?
C9B N23 N24 C12B -7.9(4) . . . . ?
O24 C13B N25 C12B -0.4(5) . . . . ?
C14B C13B N25 C12B 179.3(3) . . . . ?
N24 C12B N25 C13B 177.4(3) . . . . ?
S2 C12B N25 C13B -3.2(4) . . . . ?
C2C C1C N31 O31 0.0(5) . . . . ?
C6C C1C N31 O31 178.3(3) . . . . ?
C2C C1C N31 O32 -177.8(3) . . . . ?
C6C C1C N31 O32 0.5(5) . . . . ?
C1C C6C N32 C7C -172.6(3) . . . . ?
C5C C6C N32 C7C 7.1(5) . . . . ?
C8C C7C N32 C6C -39.4(4) . . . . ?
O33 C10C N33 N34 171.9(3) . . . . ?
C11C C10C N33 N34 -8.8(4) . . . . ?
O33 C10C N33 C9C -0.8(5) . . . . ?
C11C C10C N33 C9C 178.6(3) . . . . ?
C8C C9C N33 C10C 64.0(4) . . . . ?
C5C C9C N33 C10C -61.3(4) . . . . ?
S3 C9C N33 C10C -179.3(2) . . . . ?
C8C C9C N33 N34 -108.8(3) . . . . ?
C5C C9C N33 N34 125.9(3) . . . . ?
S3 C9C N33 N34 7.9(3) . . . . ?
N35 C12C N34 N33 179.1(3) . . . . ?
S3 C12C N34 N33 -0.8(4) . . . . ?
C10C N33 N34 C12C -178.1(3) . . . . ?
C9C N33 N34 C12C -5.2(4) . . . . ?
O34 C13C N35 C12C -4.8(6) . . . . ?
C14C C13C N35 C12C 175.2(3) . . . . ?
N34 C12C N35 C13C -171.9(3) . . . . ?
S3 C12C N35 C13C 8.0(5) . . . . ?
C2D C1D N41 O41 11.6(5) . . . . ?
C6D C1D N41 O41 -165.1(4) . . . . ?
C2D C1D N41 O42 -169.6(4) . . . . ?
C6D C1D N41 O42 13.6(6) . . . . ?
C1D C6D N42 C9D 178.7(3) . . . . ?
C5D C6D N42 C9D -0.1(5) . . . . ?
C8D C9D N42 C6D -30.3(5) . . . . ?
O43 C10D N43 N44 -177.9(3) . . . . ?
C11D C10D N43 N44 0.4(4) . . . . ?
O43 C10D N43 C7D -10.1(5) . . . . ?
C11D C10D N43 C7D 168.2(3) . . . . ?
C5D C7D N43 C10D -56.2(4) . . . . ?
C8D C7D N43 C10D 68.9(4) . . . . ?
S4 C7D N43 C10D -173.4(2) . . . . ?
C5D C7D N43 N44 111.7(3) . . . . ?
C8D C7D N43 N44 -123.2(3) . . . . ?
S4 C7D N43 N44 -5.6(3) . . . . ?
N45 C12D N44 N43 -178.3(3) . . . . ?
S4 C12D N44 N43 0.4(4) . . . . ?
C10D N43 N44 C12D 172.3(3) . . . . ?
C7D N43 N44 C12D 3.8(4) . . . . ?
O44 C13D N45 C12D 2.0(7) . . . . ?
C14D C13D N45 C12D -177.7(4) . . . . ?
N44 C12D N45 C13D -178.7(4) . . . . ?
S4 C12D N45 C13D 2.6(6) . . . . ?
N14 C12A S1 C7A 3.8(3) . . . . ?
N15 C12A S1 C7A -175.0(3) . . . . ?
N13 C7A S1 C12A -5.7(2) . . . . ?
C5A C7A S1 C12A 113.6(2) . . . . ?
C8A C7A S1 C12A -125.1(2) . . . . ?
N24 C12B S2 C9B 4.0(3) . . . . ?
N25 C12B S2 C9B -175.4(3) . . . . ?
N23 C9B S2 C12B -7.2(2) . . . . ?
C5B C9B S2 C12B 110.5(2) . . . . ?
C8B C9B S2 C12B -128.0(2) . . . . ?
N34 C12C S3 C9C 4.7(3) . . . . ?
N35 C12C S3 C9C -175.2(3) . . . . ?
N33 C9C S3 C12C -6.4(2) . . . . ?
C8C C9C S3 C12C 113.1(2) . . . . ?
C5C C9C S3 C12C -124.8(2) . . . . ?
N44 C12D S4 C7D -3.2(3) . . . . ?
N45 C12D S4 C7D 175.5(3) . . . . ?
N43 C7D S4 C12D 4.4(2) . . . . ?
C5D C7D S4 C12D -114.3(2) . . . . ?
C8D C7D S4 C12D 124.7(2) . . . . ?
