#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:38:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133764.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_7133764
loop_
_publ_author_name
'Dillon, Alexandra M.'
'Shtukenberg, Alexander G.'
'Demkiw, Krystyna M.'
'Woerpel, K. A.'
'Ward, Michael D.'
_publ_section_title
;
 Hydrogen-bonded frameworks for conformational analysis of reactive
 substrates.
;
_journal_issue                   82
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11770
_journal_page_last               11773
_journal_paper_doi               10.1039/d4cc03430a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '4(C6 H11 O3 S), C9 H9 Cl O, 4(C H6 N3)'
_chemical_formula_sum            'C37 H77 Cl N12 O13 S4'
_chemical_formula_weight         1061.80
_chemical_name_systematic
'guanidinium cyclohexanemonosulfonate 2-chloropropiophenone'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.021(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.5076(8)
_cell_length_b                   8.6683(4)
_cell_length_c                   19.0441(8)
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      74.67
_cell_measurement_theta_min      3.19
_cell_volume                     2854.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2019 (Sheldrick 2015)'
_diffrn_ambient_temperature      130.(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            144528
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         75.13
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.457
_refine_ls_abs_structure_details
;

Flack x determined using 4742 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11470
_refine_ls_number_restraints     485
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1555P)²+2.7825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                10700
_reflns_number_total             11470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03430a2.cif
_cod_data_source_block           147d_hunter
_cod_depositor_comments
'Adding full bibliography for 7133757--7133764.cif.'
_cod_database_code               7133764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.66912(9) 0.3057(2) 0.62851(8) 0.0468(4) Uani d . . . 1.000000 . .
O O1 0.6888(3) 0.3320(7) 0.5575(2) 0.0521(12) Uani d . . . 1.000000 . .
O O2 0.6043(3) 0.3995(7) 0.6422(3) 0.0567(13) Uani d . . . 1.000000 . .
O O3 0.7360(3) 0.3241(6) 0.6842(2) 0.0490(11) Uani d . . . 1.000000 . .
C C5 0.6279(5) 0.0620(11) 0.7064(4) 0.0585(18) Uani d . . . 1.000000 . .
H H5C 0.676831 0.077037 0.739535 0.070000 Uiso calc U . R 1.000000 . .
H H5D 0.587673 0.127512 0.722503 0.070000 Uiso calc U . R 1.000000 . .
C C6 0.6035(6) -0.1082(13) 0.7066(5) 0.076(3) Uani d . . . 1.000000 . .
H H6C 0.646582 -0.174042 0.696292 0.091000 Uiso calc U . R 1.000000 . .
H H6D 0.592124 -0.136097 0.754268 0.091000 Uiso calc U . R 1.000000 . .
C C7 0.5331(6) -0.1379(14) 0.6519(5) 0.077(3) Uani d . . . 1.000000 . .
H H7C 0.520342 -0.249185 0.652126 0.093000 Uiso calc U . R 1.000000 . .
H H7D 0.488742 -0.080288 0.665435 0.093000 Uiso calc U . R 1.000000 . .
C C8 0.5434(6) -0.0922(14) 0.5790(5) 0.076(3) Uani d . . . 1.000000 . .
H H8C 0.494587 -0.109241 0.545954 0.091000 Uiso calc U . R 1.000000 . .
H H8D 0.584005 -0.157050 0.563039 0.091000 Uiso calc U . R 1.000000 . .
C C9 0.5669(5) 0.0798(13) 0.5770(4) 0.066(2) Uani d . . . 1.000000 . .
H H9C 0.576613 0.106921 0.528664 0.079000 Uiso calc U . R 1.000000 . .
H H9D 0.524165 0.145461 0.588302 0.079000 Uiso calc U . R 1.000000 . .
C C10 0.6390(5) 0.1089(10) 0.6303(4) 0.0529(16) Uani d . . . 1.000000 . .
H H10 0.681262 0.043387 0.616530 0.063000 Uiso calc U . R 1.000000 . .
O O11 0.5173(3) 0.7209(7) 0.2827(3) 0.0558(13) Uani d . . . 1.000000 . .
O O12 0.6083(3) 0.6815(6) 0.2006(3) 0.0510(11) Uani d . . . 1.000000 . .
O O13 0.6412(4) 0.6085(11) 0.3235(3) 0.086(2) Uani d . . . 1.000000 . .
S S2 0.59779(10) 0.7158(2) 0.27358(9) 0.0500(4) Uani d . . D 1.000000 . .
C C32A 0.6615(17) 1.162(2) 0.2897(12) 0.100(6) Uani d U P D 0.566(15) A 1
H H32C 0.714613 1.150003 0.278695 0.120000 Uiso calc U P R 0.566(15) A 1
H H32D 0.638363 1.253791 0.263904 0.120000 Uiso calc U P R 0.566(15) A 1
C C33A 0.6497(10) 0.8836(19) 0.3054(8) 0.051(3) Uani d U P D 0.566(15) A 1
H H33A 0.704411 0.872312 0.297062 0.062000 Uiso calc U P R 0.566(15) A 1
C C34A 0.6132(12) 1.017(2) 0.2613(11) 0.072(4) Uani d U P D 0.566(15) A 1
H H34C 0.558393 1.029296 0.267311 0.086000 Uiso calc U P R 0.566(15) A 1
H H34D 0.615687 0.999899 0.210294 0.086000 Uiso calc U P R 0.566(15) A 1
C C35A 0.6662(17) 1.189(3) 0.3693(14) 0.092(6) Uani d U P D 0.566(15) A 1
H H35C 0.700180 1.279008 0.383530 0.110000 Uiso calc U P R 0.566(15) A 1
H H35D 0.614047 1.213743 0.380112 0.110000 Uiso calc U P R 0.566(15) A 1
C C36A 0.6969(12) 1.053(2) 0.4101(9) 0.081(5) Uani d U P D 0.566(15) A 1
H H36A 0.695017 1.069907 0.461224 0.097000 Uiso calc U P R 0.566(15) A 1
H H36B 0.751630 1.037041 0.404526 0.097000 Uiso calc U P R 0.566(15) A 1
C C37A 0.6497(10) 0.905(2) 0.3849(7) 0.062(4) Uani d U P D 0.566(15) A 1
H H37A 0.673187 0.813843 0.411169 0.074000 Uiso calc U P R 0.566(15) A 1
H H37B 0.595921 0.915677 0.394325 0.074000 Uiso calc U P R 0.566(15) A 1
C C32B 0.600(2) 1.187(3) 0.2250(18) 0.109(8) Uani d U P D 0.434(15) A 2
H H32A 0.654959 1.196123 0.217927 0.130000 Uiso calc U P R 0.434(15) A 2
H H32B 0.568624 1.249068 0.187585 0.130000 Uiso calc U P R 0.434(15) A 2
C C33B 0.6222(13) 0.923(2) 0.2774(12) 0.059(5) Uani d U P D 0.434(15) A 2
H H33B 0.677928 0.932713 0.272154 0.071000 Uiso calc U P R 0.434(15) A 2
C C34B 0.5748(16) 1.012(2) 0.2156(14) 0.081(6) Uani d U P D 0.434(15) A 2
H H34A 0.518799 1.001803 0.217206 0.097000 Uiso calc U P R 0.434(15) A 2
H H34B 0.585421 0.972136 0.169466 0.097000 Uiso calc U P R 0.434(15) A 2
C C35B 0.592(2) 1.254(3) 0.2966(17) 0.116(8) Uani d U P D 0.434(15) A 2
H H35A 0.611422 1.361248 0.299520 0.139000 Uiso calc U P R 0.434(15) A 2
H H35B 0.536935 1.255330 0.302046 0.139000 Uiso calc U P R 0.434(15) A 2
C C36B 0.636(3) 1.162(4) 0.355(2) 0.108(9) Uani d U P D 0.434(15) A 2
H H36C 0.626370 1.203907 0.401258 0.130000 Uiso calc U P R 0.434(15) A 2
H H36D 0.692245 1.172321 0.353477 0.130000 Uiso calc U P R 0.434(15) A 2
C C37B 0.6134(19) 0.986(3) 0.3503(13) 0.087(6) Uani d U P D 0.434(15) A 2
H H37C 0.647155 0.927939 0.387653 0.105000 Uiso calc U P R 0.434(15) A 2
H H37D 0.559245 0.974067 0.358289 0.105000 Uiso calc U P R 0.434(15) A 2
S S3 0.30134(8) 0.7249(2) 0.51234(8) 0.0412(4) Uani d . . . 1.000000 . .
O O4 0.3186(3) 0.7014(6) 0.4402(3) 0.0494(11) Uani d . . . 1.000000 . .
O O5 0.2326(3) 0.6398(7) 0.5249(3) 0.0520(11) Uani d . . . 1.000000 . .
O O6 0.3681(3) 0.6919(6) 0.5661(2) 0.0460(11) Uani d . . . 1.000000 . .
C C17 0.2801(4) 0.9251(8) 0.5192(4) 0.0456(14) Uani d . . . 1.000000 . .
H H17 0.326768 0.984276 0.510435 0.055000 Uiso calc U . R 1.000000 . .
C C18 0.2652(5) 0.9652(10) 0.5939(4) 0.0590(18) Uani d . . . 1.000000 . .
H H18A 0.311161 0.938379 0.629062 0.071000 Uiso calc U . R 1.000000 . .
H H18B 0.220764 0.904583 0.605212 0.071000 Uiso calc U . R 1.000000 . .
C C19 0.2479(6) 1.1385(12) 0.5987(5) 0.073(2) Uani d . . . 1.000000 . .
H H19A 0.234664 1.162209 0.646236 0.087000 Uiso calc U . R 1.000000 . .
H H19B 0.294529 1.198617 0.592818 0.087000 Uiso calc U . R 1.000000 . .
C C20 0.1818(6) 1.1852(12) 0.5424(6) 0.074(2) Uani d . . . 1.000000 . .
H H20A 0.174063 1.298124 0.544655 0.089000 Uiso calc U . R 1.000000 . .
H H20B 0.133872 1.134101 0.551691 0.089000 Uiso calc U . R 1.000000 . .
C C22 0.2140(5) 0.9709(10) 0.4626(4) 0.0571(18) Uani d . . . 1.000000 . .
H H22A 0.167451 0.910023 0.468225 0.069000 Uiso calc U . R 1.000000 . .
H H22B 0.227402 0.948639 0.415081 0.069000 Uiso calc U . R 1.000000 . .
C C25 0.1968(5) 1.1420(12) 0.4686(5) 0.069(2) Uani d . . . 1.000000 . .
H H25A 0.241183 1.202497 0.457121 0.083000 Uiso calc U . R 1.000000 . .
H H25B 0.150903 1.168972 0.433414 0.083000 Uiso calc U . R 1.000000 . .
O O7 0.3771(3) 0.7328(7) 0.8931(3) 0.0532(12) Uani d . . . 1.000000 . .
O O8 0.4706(3) 0.7080(7) 0.8131(3) 0.0507(12) Uani d . . . 1.000000 . .
O O9 0.5136(3) 0.7069(5) 0.9401(3) 0.0461(10) Uani d . . . 1.000000 . .
S S4 0.45591(9) 0.76361(18) 0.88240(8) 0.0425(4) Uani d . . D 1.000000 . .
C C11A 0.4712(6) 0.9694(11) 0.8795(6) 0.057(2) Uani d U P D 0.822(12) B 1
H H11C 0.525010 0.987488 0.869833 0.068000 Uiso calc U P R 0.822(12) B 1
C C12A 0.4154(8) 1.0418(13) 0.8193(6) 0.073(3) Uani d U P D 0.822(12) B 1
H H12C 0.361687 1.021200 0.826850 0.087000 Uiso calc U P R 0.822(12) B 1
H H12D 0.422807 0.993566 0.773764 0.087000 Uiso calc U P R 0.822(12) B 1
C C13A 0.4278(10) 1.2182(15) 0.8148(10) 0.094(4) Uani d U P D 0.822(12) B 1
H H13A 0.478684 1.239160 0.800417 0.113000 Uiso calc U P R 0.822(12) B 1
H H13B 0.387247 1.263044 0.778444 0.113000 Uiso calc U P R 0.822(12) B 1
C C14A 0.4242(10) 1.2934(14) 0.8870(11) 0.100(5) Uani d U P D 0.822(12) B 1
H H14A 0.439487 1.403098 0.885220 0.120000 Uiso calc U P R 0.822(12) B 1
H H14B 0.370343 1.289740 0.896764 0.120000 Uiso calc U P R 0.822(12) B 1
C C15A 0.4769(11) 1.2135(14) 0.9468(11) 0.102(5) Uani d U P D 0.822(12) B 1
H H15C 0.531245 1.232400 0.940907 0.122000 Uiso calc U P R 0.822(12) B 1
H H15D 0.468909 1.260356 0.992547 0.122000 Uiso calc U P R 0.822(12) B 1
C C16A 0.4642(7) 1.0421(12) 0.9507(7) 0.069(3) Uani d U P D 0.822(12) B 1
H H16C 0.412203 1.021385 0.962755 0.082000 Uiso calc U P R 0.822(12) B 1
H H16D 0.503121 0.996645 0.988292 0.082000 Uiso calc U P R 0.822(12) B 1
C C11B 0.429(2) 0.962(3) 0.877(2) 0.055(8) Uani d U P D 0.178(12) B 2
H H11D 0.411104 0.991683 0.922761 0.066000 Uiso calc U P R 0.178(12) B 2
C C12B 0.364(2) 0.993(4) 0.817(2) 0.058(8) Uani d U P D 0.178(12) B 2
H H12E 0.314602 0.950511 0.828710 0.070000 Uiso calc U P R 0.178(12) B 2
H H12F 0.374345 0.940157 0.773087 0.070000 Uiso calc U P R 0.178(12) B 2
C C13B 0.355(3) 1.168(4) 0.803(3) 0.078(9) Uani d U P D 0.178(12) B 2
H H13C 0.377084 1.196101 0.759965 0.094000 Uiso calc U P R 0.178(12) B 2
H H13D 0.299553 1.196901 0.795085 0.094000 Uiso calc U P R 0.178(12) B 2
C C14B 0.397(4) 1.255(7) 0.867(4) 0.112(12) Uani d U P D 0.178(12) B 2
H H14C 0.387871 1.367649 0.861622 0.134000 Uiso calc U P R 0.178(12) B 2
H H14D 0.378651 1.221152 0.911270 0.134000 Uiso calc U P R 0.178(12) B 2
C C15B 0.484(3) 1.222(4) 0.873(5) 0.106(11) Uani d U P D 0.178(12) B 2
H H15A 0.503288 1.273049 0.832473 0.127000 Uiso calc U P R 0.178(12) B 2
H H15B 0.511260 1.266429 0.917199 0.127000 Uiso calc U P R 0.178(12) B 2
C C16B 0.502(2) 1.053(4) 0.871(4) 0.081(10) Uani d U P D 0.178(12) B 2
H H16A 0.543538 1.026530 0.910944 0.097000 Uiso calc U P R 0.178(12) B 2
H H16B 0.520830 1.026466 0.825901 0.097000 Uiso calc U P R 0.178(12) B 2
O O10A 0.3225(11) 1.0233(17) 0.1515(11) 0.293(15) Uani d . . D 1.000000 . .
C C21A 0.3452(7) 1.3142(9) 0.2868(7) 0.138(5) Uani d U . G 1.000000 . .
H H21A 0.328343 1.403056 0.259499 0.166000 Uiso calc U . R 1.000000 . .
C C24A 0.3675(8) 1.3265(11) 0.3599(7) 0.148(6) Uani d U . G 1.000000 . .
H H24A 0.365770 1.423772 0.382597 0.177000 Uiso calc U . R 1.000000 . .
C C26A 0.3922(8) 1.1965(16) 0.3998(6) 0.161(6) Uani d U . G 1.000000 . .
H H26A 0.407387 1.204915 0.449802 0.194000 Uiso calc U . R 1.000000 . .
C C27A 0.3947(8) 1.0542(13) 0.3666(7) 0.190(8) Uani d U . G 1.000000 . .
H H27A 0.411578 0.965340 0.393910 0.228000 Uiso calc U . R 1.000000 . .
C C28A 0.3725(7) 1.0419(9) 0.2935(8) 0.159(6) Uani d U . DG 1.000000 . .
H H28A 0.374152 0.944621 0.270813 0.191000 Uiso calc U . R 1.000000 . .
C C29A 0.3477(6) 1.1719(11) 0.2536(6) 0.121(4) Uani d U . DG 1.000000 . .
C C30A 0.3271(8) 1.1515(19) 0.1739(11) 0.141(5) Uani d U . D 1.000000 . .
C C23A 0.268(2) 1.238(3) 0.0512(15) 0.193(10) Uani d U . . 1.000000 . .
H H23A 0.279183 1.309411 0.014179 0.289000 Uiso calc U . R 1.000000 . .
H H23B 0.213097 1.243649 0.055300 0.289000 Uiso calc U . R 1.000000 . .
H H23C 0.281003 1.132586 0.038543 0.289000 Uiso calc U . R 1.000000 . .
C C31A 0.3233(17) 1.288(2) 0.1320(17) 0.206(11) Uani d U . D 1.000000 . .
H H31A 0.306758 1.383670 0.154930 0.247000 Uiso calc U . R 1.000000 . .
Cl Cl1A 0.419(2) 1.284(4) 0.119(2) 0.63(3) Uani d . . D 1.000000 . .
N N1 0.8946(4) 0.3151(10) 0.6609(3) 0.0642(19) Uani d . . . 1.000000 . .
H H1A 0.933017 0.316547 0.696774 0.077000 Uiso calc U . R 1.000000 . .
H H1B 0.846519 0.318311 0.668905 0.077000 Uiso calc U . R 1.000000 . .
N N2 0.9821(4) 0.3035(11) 0.5832(4) 0.067(2) Uani d . . . 1.000000 . .
H H2A 1.020217 0.304965 0.619326 0.080000 Uiso calc U . R 1.000000 . .
H H2B 0.992357 0.298945 0.539426 0.080000 Uiso calc U . R 1.000000 . .
N N3 0.8514(4) 0.3075(10) 0.5402(3) 0.0624(18) Uani d . . . 1.000000 . .
H H3A 0.861260 0.303868 0.496358 0.075000 Uiso calc U . R 1.000000 . .
H H3B 0.803258 0.310662 0.548187 0.075000 Uiso calc U . R 1.000000 . .
C C1 0.9094(4) 0.3082(11) 0.5946(4) 0.0547(17) Uani d . . . 1.000000 . .
N N4 0.5900(4) 0.5181(9) 0.4548(3) 0.0578(16) Uani d . . . 1.000000 . .
H H4A 0.619052 0.460342 0.486396 0.069000 Uiso calc U . R 1.000000 . .
H H4B 0.606727 0.544926 0.415351 0.069000 Uiso calc U . R 1.000000 . .
N N5 0.4971(4) 0.5230(8) 0.5265(3) 0.0533(14) Uani d . . . 1.000000 . .
H H5A 0.526572 0.465217 0.557705 0.064000 Uiso calc U . R 1.000000 . .
H H5B 0.451414 0.553284 0.534946 0.064000 Uiso calc U . R 1.000000 . .
N N6 0.4758(4) 0.6477(9) 0.4188(3) 0.0578(16) Uani d . . . 1.000000 . .
H H6A 0.491248 0.672625 0.378462 0.069000 Uiso calc U . R 1.000000 . .
H H6B 0.430204 0.677886 0.427352 0.069000 Uiso calc U . R 1.000000 . .
C C2 0.5215(4) 0.5644(9) 0.4667(3) 0.0503(15) Uani d . . . 1.000000 . .
N N7 0.6333(3) 0.4961(7) 0.9034(3) 0.0445(12) Uani d . . . 1.000000 . .
H H7A 0.666324 0.461154 0.939583 0.053000 Uiso calc U . R 1.000000 . .
H H7B 0.593916 0.553261 0.911091 0.053000 Uiso calc U . R 1.000000 . .
N N8 0.7022(3) 0.3767(7) 0.8260(3) 0.0464(12) Uani d . . . 1.000000 . .
H H8A 0.708890 0.353454 0.782419 0.056000 Uiso calc U . R 1.000000 . .
H H8B 0.735014 0.342620 0.862466 0.056000 Uiso calc U . R 1.000000 . .
N N9 0.5928(4) 0.5146(8) 0.7820(3) 0.0516(14) Uani d . . . 1.000000 . .
H H9A 0.598996 0.492092 0.738221 0.062000 Uiso calc U . R 1.000000 . .
H H9B 0.553431 0.571805 0.789771 0.062000 Uiso calc U . R 1.000000 . .
C C4 0.6431(4) 0.4621(7) 0.8367(3) 0.0404(12) Uani d . . . 1.000000 . .
N N10 0.2295(4) 0.5195(8) 0.6702(3) 0.0513(13) Uani d . . . 1.000000 . .
H H10A 0.232771 0.542650 0.625797 0.062000 Uiso calc U . R 1.000000 . .
H H10B 0.189667 0.466655 0.680226 0.062000 Uiso calc U . R 1.000000 . .
N N11 0.3444(4) 0.6432(9) 0.7075(3) 0.0550(14) Uani d . . . 1.000000 . .
H H11A 0.348376 0.667100 0.663337 0.066000 Uiso calc U . R 1.000000 . .
H H11B 0.380581 0.672078 0.742447 0.066000 Uiso calc U . R 1.000000 . .
N N12 0.2780(4) 0.5305(7) 0.7888(3) 0.0478(12) Uani d . . . 1.000000 . .
H H12A 0.237529 0.479208 0.798550 0.057000 Uiso calc U . R 1.000000 . .
H H12B 0.314386 0.559852 0.823368 0.057000 Uiso calc U . R 1.000000 . .
C C3 0.2840(4) 0.5636(8) 0.7215(4) 0.0453(14) Uani d . . . 1.000000 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 S1 O3 . . 111.6(3) ?
O2 S1 O1 . . 112.5(3) ?
O3 S1 O1 . . 112.0(3) ?
O2 S1 C10 . . 106.8(4) ?
O3 S1 C10 . . 107.2(3) ?
O1 S1 C10 . . 106.2(3) ?
C6 C5 C10 . . 109.3(7) ?
C6 C5 H5C . . 109.800000 ?
C10 C5 H5C . . 109.800000 ?
C6 C5 H5D . . 109.800000 ?
C10 C5 H5D . . 109.800000 ?
H5C C5 H5D . . 108.300000 ?
C7 C6 C5 . . 111.2(9) ?
C7 C6 H6C . . 109.400000 ?
C5 C6 H6C . . 109.400000 ?
C7 C6 H6D . . 109.400000 ?
C5 C6 H6D . . 109.400000 ?
H6C C6 H6D . . 108.000000 ?
C8 C7 C6 . . 113.2(8) ?
C8 C7 H7C . . 108.900000 ?
C6 C7 H7C . . 108.900000 ?
C8 C7 H7D . . 108.900000 ?
C6 C7 H7D . . 108.900000 ?
H7C C7 H7D . . 107.700000 ?
C7 C8 C9 . . 110.6(8) ?
C7 C8 H8C . . 109.500000 ?
C9 C8 H8C . . 109.500000 ?
C7 C8 H8D . . 109.500000 ?
C9 C8 H8D . . 109.500000 ?
H8C C8 H8D . . 108.100000 ?
C10 C9 C8 . . 109.9(8) ?
C10 C9 H9C . . 109.700000 ?
C8 C9 H9C . . 109.700000 ?
C10 C9 H9D . . 109.700000 ?
C8 C9 H9D . . 109.700000 ?
H9C C9 H9D . . 108.200000 ?
C9 C10 C5 . . 111.8(7) ?
C9 C10 S1 . . 111.4(6) ?
C5 C10 S1 . . 110.5(5) ?
C9 C10 H10 . . 107.700000 ?
C5 C10 H10 . . 107.700000 ?
S1 C10 H10 . . 107.700000 ?
O11 S2 O13 . . 111.0(4) ?
O11 S2 O12 . . 113.0(3) ?
O13 S2 O12 . . 111.1(3) ?
O11 S2 C33A . . 113.0(6) ?
O13 S2 C33A . . 96.5(8) ?
O12 S2 C33A . . 111.0(5) ?
O11 S2 C33B . . 100.9(7) ?
O13 S2 C33B . . 120.2(9) ?
O12 S2 C33B . . 99.9(7) ?
C35A C32A C34A . . 114.4(15) ?
C35A C32A H32C . . 108.700000 ?
C34A C32A H32C . . 108.700000 ?
C35A C32A H32D . . 108.700000 ?
C34A C32A H32D . . 108.700000 ?
H32C C32A H32D . . 107.600000 ?
C34A C33A C37A . . 113.1(14) ?
C34A C33A S2 . . 106.7(12) ?
C37A C33A S2 . . 111.1(9) ?
C34A C33A H33A . . 108.600000 ?
C37A C33A H33A . . 108.600000 ?
S2 C33A H33A . . 108.600000 ?
C33A C34A C32A . . 105.3(18) ?
C33A C34A H34C . . 110.700000 ?
C32A C34A H34C . . 110.700000 ?
C33A C34A H34D . . 110.700000 ?
C32A C34A H34D . . 110.700000 ?
H34C C34A H34D . . 108.800000 ?
C36A C35A C32A . . 110.9(18) ?
C36A C35A H35C . . 109.500000 ?
C32A C35A H35C . . 109.500000 ?
C36A C35A H35D . . 109.500000 ?
C32A C35A H35D . . 109.500000 ?
H35C C35A H35D . . 108.000000 ?
C35A C36A C37A . . 111.5(17) ?
C35A C36A H36A . . 109.300000 ?
C37A C36A H36A . . 109.300000 ?
C35A C36A H36B . . 109.300000 ?
C37A C36A H36B . . 109.300000 ?
H36A C36A H36B . . 108.000000 ?
C33A C37A C36A . . 108.9(12) ?
C33A C37A H37A . . 109.900000 ?
C36A C37A H37A . . 109.900000 ?
C33A C37A H37B . . 109.900000 ?
C36A C37A H37B . . 109.900000 ?
H37A C37A H37B . . 108.300000 ?
C35B C32B C34B . . 114.(2) ?
C35B C32B H32A . . 108.800000 ?
C34B C32B H32A . . 108.800000 ?
C35B C32B H32B . . 108.800000 ?
C34B C32B H32B . . 108.800000 ?
H32A C32B H32B . . 107.700000 ?
C37B C33B C34B . . 113.(2) ?
C37B C33B S2 . . 109.3(15) ?
C34B C33B S2 . . 111.5(14) ?
C37B C33B H33B . . 107.500000 ?
C34B C33B H33B . . 107.500000 ?
S2 C33B H33B . . 107.500000 ?
C33B C34B C32B . . 107.(2) ?
C33B C34B H34A . . 110.400000 ?
C32B C34B H34A . . 110.400000 ?
C33B C34B H34B . . 110.400000 ?
C32B C34B H34B . . 110.400000 ?
H34A C34B H34B . . 108.600000 ?
C36B C35B C32B . . 111.(3) ?
C36B C35B H35A . . 109.400000 ?
C32B C35B H35A . . 109.400000 ?
C36B C35B H35B . . 109.400000 ?
C32B C35B H35B . . 109.400000 ?
H35A C35B H35B . . 108.000000 ?
C35B C36B C37B . . 112.(2) ?
C35B C36B H36C . . 109.200000 ?
C37B C36B H36C . . 109.200000 ?
C35B C36B H36D . . 109.200000 ?
C37B C36B H36D . . 109.200000 ?
H36C C36B H36D . . 107.900000 ?
C33B C37B C36B . . 110.(2) ?
C33B C37B H37C . . 109.700000 ?
C36B C37B H37C . . 109.700000 ?
C33B C37B H37D . . 109.700000 ?
C36B C37B H37D . . 109.700000 ?
H37C C37B H37D . . 108.200000 ?
O6 S3 O5 . . 112.1(3) ?
O6 S3 O4 . . 111.8(3) ?
O5 S3 O4 . . 112.3(3) ?
O6 S3 C17 . . 107.0(3) ?
O5 S3 C17 . . 107.0(3) ?
O4 S3 C17 . . 106.3(3) ?
C22 C17 C18 . . 112.4(6) ?
C22 C17 S3 . . 110.5(5) ?
C18 C17 S3 . . 111.0(5) ?
C22 C17 H17 . . 107.600000 ?
C18 C17 H17 . . 107.600000 ?
S3 C17 H17 . . 107.600000 ?
C17 C18 C19 . . 110.0(7) ?
C17 C18 H18A . . 109.700000 ?
C19 C18 H18A . . 109.700000 ?
C17 C18 H18B . . 109.700000 ?
C19 C18 H18B . . 109.700000 ?
H18A C18 H18B . . 108.200000 ?
C20 C19 C18 . . 110.9(8) ?
C20 C19 H19A . . 109.500000 ?
C18 C19 H19A . . 109.500000 ?
C20 C19 H19B . . 109.500000 ?
C18 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 108.000000 ?
C19 C20 C25 . . 111.7(7) ?
C19 C20 H20A . . 109.300000 ?
C25 C20 H20A . . 109.300000 ?
C19 C20 H20B . . 109.300000 ?
C25 C20 H20B . . 109.300000 ?
H20A C20 H20B . . 107.900000 ?
C17 C22 C25 . . 110.0(7) ?
C17 C22 H22A . . 109.600000 ?
C25 C22 H22A . . 109.700000 ?
C17 C22 H22B . . 109.700000 ?
C25 C22 H22B . . 109.700000 ?
H22A C22 H22B . . 108.200000 ?
C20 C25 C22 . . 112.0(8) ?
C20 C25 H25A . . 109.200000 ?
C22 C25 H25A . . 109.200000 ?
C20 C25 H25B . . 109.200000 ?
C22 C25 H25B . . 109.200000 ?
H25A C25 H25B . . 107.900000 ?
O7 S4 O9 . . 113.2(3) ?
O7 S4 O8 . . 111.8(3) ?
O9 S4 O8 . . 111.7(3) ?
O7 S4 C11B . . 86.3(13) ?
O9 S4 C11B . . 121.0(12) ?
O8 S4 C11B . . 110.5(13) ?
O7 S4 C11A . . 109.6(4) ?
O9 S4 C11A . . 105.5(4) ?
O8 S4 C11A . . 104.4(4) ?
C16A C11A C12A . . 111.7(8) ?
C16A C11A S4 . . 110.5(7) ?
C12A C11A S4 . . 110.5(8) ?
C16A C11A H11C . . 108.000000 ?
C12A C11A H11C . . 108.000000 ?
S4 C11A H11C . . 108.000000 ?
C11A C12A C13A . . 111.8(13) ?
C11A C12A H12C . . 109.300000 ?
C13A C12A H12C . . 109.300000 ?
C11A C12A H12D . . 109.300000 ?
C13A C12A H12D . . 109.300000 ?
H12C C12A H12D . . 107.900000 ?
C14A C13A C12A . . 110.2(12) ?
C14A C13A H13A . . 109.600000 ?
C12A C13A H13A . . 109.600000 ?
C14A C13A H13B . . 109.600000 ?
C12A C13A H13B . . 109.600000 ?
H13A C13A H13B . . 108.100000 ?
C15A C14A C13A . . 112.0(12) ?
C15A C14A H14A . . 109.200000 ?
C13A C14A H14A . . 109.200000 ?
C15A C14A H14B . . 109.200000 ?
C13A C14A H14B . . 109.200000 ?
H14A C14A H14B . . 107.900000 ?
C16A C15A C14A . . 114.2(13) ?
C16A C15A H15C . . 108.700000 ?
C14A C15A H15C . . 108.700000 ?
C16A C15A H15D . . 108.700000 ?
C14A C15A H15D . . 108.700000 ?
H15C C15A H15D . . 107.600000 ?
C15A C16A C11A . . 109.5(12) ?
C15A C16A H16C . . 109.800000 ?
C11A C16A H16C . . 109.800000 ?
C15A C16A H16D . . 109.800000 ?
C11A C16A H16D . . 109.800000 ?
H16C C16A H16D . . 108.200000 ?
C12B C11B C16B . . 113.(3) ?
C12B C11B S4 . . 112.(2) ?
C16B C11B S4 . . 106.(2) ?
C12B C11B H11D . . 108.400000 ?
C16B C11B H11D . . 108.400000 ?
S4 C11B H11D . . 108.400000 ?
C11B C12B C13B . . 110.(3) ?
C11B C12B H12E . . 109.700000 ?
C13B C12B H12E . . 109.700000 ?
C11B C12B H12F . . 109.700000 ?
C13B C12B H12F . . 109.700000 ?
H12E C12B H12F . . 108.200000 ?
C14B C13B C12B . . 109.(3) ?
C14B C13B H13C . . 109.800000 ?
C12B C13B H13C . . 109.800000 ?
C14B C13B H13D . . 109.800000 ?
C12B C13B H13D . . 109.800000 ?
H13C C13B H13D . . 108.300000 ?
C15B C14B C13B . . 108.(4) ?
C15B C14B H14C . . 110.100000 ?
C13B C14B H14C . . 110.200000 ?
C15B C14B H14D . . 110.100000 ?
C13B C14B H14D . . 110.100000 ?
H14C C14B H14D . . 108.400000 ?
C16B C15B C14B . . 114.(3) ?
C16B C15B H15A . . 108.800000 ?
C14B C15B H15A . . 108.800000 ?
C16B C15B H15B . . 108.800000 ?
C14B C15B H15B . . 108.800000 ?
H15A C15B H15B . . 107.700000 ?
C15B C16B C11B . . 108.(3) ?
C15B C16B H16A . . 110.100000 ?
C11B C16B H16A . . 110.100000 ?
C15B C16B H16B . . 110.100000 ?
C11B C16B H16B . . 110.100000 ?
H16A C16B H16B . . 108.400000 ?
C24A C21A C29A . . 120.000000 ?
C24A C21A H21A . . 120.000000 ?
C29A C21A H21A . . 120.000000 ?
C26A C24A C21A . . 120.000000 ?
C26A C24A H24A . . 120.000000 ?
C21A C24A H24A . . 120.000000 ?
C24A C26A C27A . . 120.000000 ?
C24A C26A H26A . . 120.000000 ?
C27A C26A H26A . . 120.000000 ?
C26A C27A C28A . . 120.000000 ?
C26A C27A H27A . . 120.000000 ?
C28A C27A H27A . . 120.000000 ?
C29A C28A C27A . . 120.000000 ?
C29A C28A H28A . . 120.000000 ?
C27A C28A H28A . . 120.000000 ?
C28A C29A C21A . . 120.000000 ?
C28A C29A C30A . . 117.3(10) ?
C21A C29A C30A . . 122.7(10) ?
O10A C30A C31A . . 126.(2) ?
O10A C30A C29A . . 117.4(18) ?
C31A C30A C29A . . 116.6(17) ?
C31A C23A H23A . . 109.500000 ?
C31A C23A H23B . . 109.500000 ?
H23A C23A H23B . . 109.500000 ?
C31A C23A H23C . . 109.500000 ?
H23A C23A H23C . . 109.500000 ?
H23B C23A H23C . . 109.500000 ?
C30A C31A Cl1A . . 95.7(16) ?
C30A C31A C23A . . 105.0(18) ?
Cl1A C31A C23A . . 106.(2) ?
C30A C31A H31A . . 115.800000 ?
Cl1A C31A H31A . . 115.800000 ?
C23A C31A H31A . . 115.800000 ?
C1 N1 H1A . . 120.000000 ?
C1 N1 H1B . . 120.000000 ?
H1A N1 H1B . . 120.000000 ?
C1 N2 H2A . . 120.000000 ?
C1 N2 H2B . . 120.000000 ?
H2A N2 H2B . . 120.000000 ?
C1 N3 H3A . . 120.000000 ?
C1 N3 H3B . . 120.000000 ?
H3A N3 H3B . . 120.000000 ?
N2 C1 N1 . . 119.5(7) ?
N2 C1 N3 . . 120.4(7) ?
N1 C1 N3 . . 120.1(7) ?
C2 N4 H4A . . 120.000000 ?
C2 N4 H4B . . 120.000000 ?
H4A N4 H4B . . 120.000000 ?
C2 N5 H5A . . 120.000000 ?
C2 N5 H5B . . 120.000000 ?
H5A N5 H5B . . 120.000000 ?
C2 N6 H6A . . 120.000000 ?
C2 N6 H6B . . 120.000000 ?
H6A N6 H6B . . 120.000000 ?
N4 C2 N5 . . 119.3(6) ?
N4 C2 N6 . . 120.9(6) ?
N5 C2 N6 . . 119.8(6) ?
C4 N7 H7A . . 120.000000 ?
C4 N7 H7B . . 120.000000 ?
H7A N7 H7B . . 120.000000 ?
C4 N8 H8A . . 120.000000 ?
C4 N8 H8B . . 120.000000 ?
H8A N8 H8B . . 120.000000 ?
C4 N9 H9A . . 120.000000 ?
C4 N9 H9B . . 120.000000 ?
H9A N9 H9B . . 120.000000 ?
N8 C4 N9 . . 120.7(6) ?
N8 C4 N7 . . 119.4(6) ?
N9 C4 N7 . . 119.9(6) ?
C3 N10 H10A . . 120.000000 ?
C3 N10 H10B . . 120.000000 ?
H10A N10 H10B . . 120.000000 ?
C3 N11 H11A . . 120.000000 ?
C3 N11 H11B . . 120.000000 ?
H11A N11 H11B . . 120.000000 ?
C3 N12 H12A . . 120.000000 ?
C3 N12 H12B . . 120.000000 ?
H12A N12 H12B . . 120.000000 ?
N10 C3 N11 . . 120.9(6) ?
N10 C3 N12 . . 119.6(6) ?
N11 C3 N12 . . 119.4(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.453(5) ?
S1 O3 . 1.460(5) ?
S1 O1 . 1.466(5) ?
S1 C10 . 1.788(9) ?
C5 C6 . 1.536(14) ?
C5 C10 . 1.546(10) ?
C5 H5C . 0.990000 ?
C5 H5D . 0.990000 ?
C6 C7 . 1.505(14) ?
C6 H6C . 0.990000 ?
C6 H6D . 0.990000 ?
C7 C8 . 1.484(13) ?
C7 H7C . 0.990000 ?
C7 H7D . 0.990000 ?
C8 C9 . 1.548(15) ?
C8 H8C . 0.990000 ?
C8 H8D . 0.990000 ?
C9 C10 . 1.513(11) ?
C9 H9C . 0.990000 ?
C9 H9D . 0.990000 ?
C10 H10 . 1.000000 ?
O11 S2 . 1.448(6) ?
O12 S2 . 1.461(5) ?
O13 S2 . 1.456(7) ?
S2 C33A . 1.770(13) ?
S2 C33B . 1.85(2) ?
C32A C35A . 1.52(3) ?
C32A C34A . 1.56(2) ?
C32A H32C . 0.990000 ?
C32A H32D . 0.990000 ?
C33A C34A . 1.51(2) ?
C33A C37A . 1.525(17) ?
C33A H33A . 1.000000 ?
C34A H34C . 0.990000 ?
C34A H34D . 0.990000 ?
C35A C36A . 1.47(4) ?
C35A H35C . 0.990000 ?
C35A H35D . 0.990000 ?
C36A C37A . 1.56(2) ?
C36A H36A . 0.990000 ?
C36A H36B . 0.990000 ?
C37A H37A . 0.990000 ?
C37A H37B . 0.990000 ?
C32B C35B . 1.51(3) ?
C32B C34B . 1.58(3) ?
C32B H32A . 0.990000 ?
C32B H32B . 0.990000 ?
C33B C37B . 1.52(2) ?
C33B C34B . 1.54(3) ?
C33B H33B . 1.000000 ?
C34B H34A . 0.990000 ?
C34B H34B . 0.990000 ?
C35B C36B . 1.48(4) ?
C35B H35A . 0.990000 ?
C35B H35B . 0.990000 ?
C36B C37B . 1.57(3) ?
C36B H36C . 0.990000 ?
C36B H36D . 0.990000 ?
C37B H37C . 0.990000 ?
C37B H37D . 0.990000 ?
S3 O6 . 1.456(5) ?
S3 O5 . 1.464(5) ?
S3 O4 . 1.466(5) ?
S3 C17 . 1.783(7) ?
C17 C22 . 1.506(10) ?
C17 C18 . 1.527(10) ?
C17 H17 . 1.000000 ?
C18 C19 . 1.538(12) ?
C18 H18A . 0.990000 ?
C18 H18B . 0.990000 ?
C19 C20 . 1.504(14) ?
C19 H19A . 0.990000 ?
C19 H19B . 0.990000 ?
C20 C25 . 1.516(14) ?
C20 H20A . 0.990000 ?
C20 H20B . 0.990000 ?
C22 C25 . 1.521(13) ?
C22 H22A . 0.990000 ?
C22 H22B . 0.990000 ?
C25 H25A . 0.990000 ?
C25 H25B . 0.990000 ?
O7 S4 . 1.451(6) ?
O8 S4 . 1.466(5) ?
O9 S4 . 1.456(5) ?
S4 C11B . 1.78(2) ?
S4 C11A . 1.806(10) ?
C11A C16A . 1.517(15) ?
C11A C12A . 1.519(15) ?
C11A H11C . 1.000000 ?
C12A C13A . 1.549(17) ?
C12A H12C . 0.990000 ?
C12A H12D . 0.990000 ?
C13A C14A . 1.53(3) ?
C13A H13A . 0.990000 ?
C13A H13B . 0.990000 ?
C14A C15A . 1.52(2) ?
C14A H14A . 0.990000 ?
C14A H14B . 0.990000 ?
C15A C16A . 1.505(16) ?
C15A H15C . 0.990000 ?
C15A H15D . 0.990000 ?
C16A H16C . 0.990000 ?
C16A H16D . 0.990000 ?
C11B C12B . 1.51(3) ?
C11B C16B . 1.53(3) ?
C11B H11D . 1.000000 ?
C12B C13B . 1.55(3) ?
C12B H12E . 0.990000 ?
C12B H12F . 0.990000 ?
C13B C14B . 1.53(4) ?
C13B H13C . 0.990000 ?
C13B H13D . 0.990000 ?
C14B C15B . 1.53(4) ?
C14B H14C . 0.990000 ?
C14B H14D . 0.990000 ?
C15B C16B . 1.50(3) ?
C15B H15A . 0.990000 ?
C15B H15B . 0.990000 ?
C16B H16A . 0.990000 ?
C16B H16B . 0.990000 ?
O10A C30A . 1.19(2) ?
C21A C24A . 1.390000 ?
C21A C29A . 1.390000 ?
C21A H21A . 0.950000 ?
C24A C26A . 1.390000 ?
C24A H24A . 0.950000 ?
C26A C27A . 1.390000 ?
C26A H26A . 0.950000 ?
C27A C28A . 1.390000 ?
C27A H27A . 0.950000 ?
C28A C29A . 1.390000 ?
C28A H28A . 0.950000 ?
C29A C30A . 1.515(19) ?
C30A C31A . 1.42(3) ?
C23A C31A . 1.74(4) ?
C23A H23A . 0.980000 ?
C23A H23B . 0.980000 ?
C23A H23C . 0.980000 ?
C31A Cl1A . 1.73(2) ?
C31A H31A . 1.000000 ?
N1 C1 . 1.328(10) ?
N1 H1A . 0.880000 ?
N1 H1B . 0.880000 ?
N2 C1 . 1.326(9) ?
N2 H2A . 0.880000 ?
N2 H2B . 0.880000 ?
N3 C1 . 1.332(10) ?
N3 H3A . 0.880000 ?
N3 H3B . 0.880000 ?
N4 C2 . 1.318(9) ?
N4 H4A . 0.880000 ?
N4 H4B . 0.880000 ?
N5 C2 . 1.326(9) ?
N5 H5A . 0.880000 ?
N5 H5B . 0.880000 ?
N6 C2 . 1.328(9) ?
N6 H6A . 0.880000 ?
N6 H6B . 0.880000 ?
N7 C4 . 1.342(8) ?
N7 H7A . 0.880000 ?
N7 H7B . 0.880000 ?
N8 C4 . 1.314(9) ?
N8 H8A . 0.880000 ?
N8 H8B . 0.880000 ?
N9 C4 . 1.334(9) ?
N9 H9A . 0.880000 ?
N9 H9B . 0.880000 ?
N10 C3 . 1.310(9) ?
N10 H10A . 0.880000 ?
N10 H10B . 0.880000 ?
N11 C3 . 1.324(10) ?
N11 H11A . 0.880000 ?
N11 H11B . 0.880000 ?
N12 C3 . 1.334(9) ?
N12 H12A . 0.880000 ?
N12 H12B . 0.880000 ?
