#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128157.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_7128157
loop_
_publ_author_name
'Blum, Stephan P.'
'Schäffer, Lukas'
'Schollmeyer, Dieter'
'Waldvogel, Siegfried R.'
_publ_section_title
;
 Electrochemical synthesis of sulfamides.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4775
_journal_page_last               4778
_journal_paper_doi               10.1039/d1cc01428e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C20 H28 N2 O2 S'
_chemical_formula_sum            'C20 H28 N2 O2 S'
_chemical_formula_weight         360.50
_chemical_name_systematic
;         
N,N'-Bis(4-(2,2-dimethylethyl)phenyl)sulfamide 
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.247(4)
_cell_angle_beta                 94.682(4)
_cell_angle_gamma                92.488(4)
_cell_formula_units_Z            4
_cell_length_a                   11.6468(5)
_cell_length_b                   12.4428(6)
_cell_length_c                   14.4199(7)
_cell_measurement_reflns_used    19924
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.40
_cell_volume                     2004.85(17)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Shelxdrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17575
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_min         2.399
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9127
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0507
_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)+(0.0469P)²+1.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7732
_reflns_number_total             9487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01428e2.cif
_cod_data_source_block           sb1791
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Dual' was changed to
'dual' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128157.cif.
;
_cod_database_code               7128157
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.983
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 0.18619(17) 0.68733(17) 0.11821(14) 0.0325(4) Uani 1 1 d . . . . .
C2A C 0.1248(2) 0.58389(19) 0.08654(15) 0.0408(5) Uani 1 1 d . . . . .
H2A H 0.132191 0.538587 0.023332 0.049 Uiso 1 1 calc R U . . .
C3A C 0.05315(19) 0.54494(17) 0.14459(14) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.009712 0.475358 0.120022 0.044 Uiso 1 1 calc R U . . .
C4A C 0.04498(15) 0.60726(14) 0.23796(13) 0.0253(4) Uani 1 1 d . . . . .
C5A C 0.1063(2) 0.70960(16) 0.27128(15) 0.0377(5) Uani 1 1 d . . . . .
H5A H 0.101321 0.753373 0.335443 0.045 Uiso 1 1 calc R U . . .
C6A C 0.1751(2) 0.74877(17) 0.21152(16) 0.0406(5) Uani 1 1 d . . . . .
H6A H 0.215754 0.819884 0.235431 0.049 Uiso 1 1 calc R U . . .
C7A C 0.2672(2) 0.7276(2) 0.05395(17) 0.0450(5) Uani 1 1 d D . . . .
C8A C 0.2216(2) 0.6898(3) -0.05148(17) 0.0545(7) Uani 1 1 d D . . . .
H8A H 0.273918 0.720001 -0.089749 0.082 Uiso 1 1 calc R U . . .
H8B H 0.144727 0.716878 -0.059849 0.082 Uiso 1 1 calc R U . . .
H8C H 0.216710 0.608059 -0.073206 0.082 Uiso 1 1 calc R U . . .
C9A C 0.2602(8) 0.8584(6) 0.0805(8) 0.069(3) Uani 0.55 1 d D . P A 1
H9A H 0.180549 0.876116 0.066716 0.104 Uiso 0.55 1 calc R U P A 1
H9B H 0.284944 0.890250 0.149259 0.104 Uiso 0.55 1 calc R U P A 1
H9C H 0.310906 0.890000 0.041921 0.104 Uiso 0.55 1 calc R U P A 1
C10A C 0.3893(8) 0.7002(11) 0.0750(14) 0.100(5) Uani 0.55 1 d D . P A 1
H10A H 0.412139 0.727269 0.144480 0.150 Uiso 0.55 1 calc R U P A 1
H10B H 0.394568 0.619090 0.054139 0.150 Uiso 0.55 1 calc R U P A 1
H10C H 0.440767 0.736206 0.039982 0.150 Uiso 0.55 1 calc R U P A 1
C9C C 0.3099(11) 0.8480(8) 0.0853(11) 0.087(5) Uani 0.45 1 d D . P A 2
H9G H 0.338422 0.868116 0.153935 0.131 Uiso 0.45 1 calc R U P A 2
H9I H 0.372729 0.860396 0.047259 0.131 Uiso 0.45 1 calc R U P A 2
H9H H 0.246606 0.894328 0.075345 0.131 Uiso 0.45 1 calc R U P A 2
C10C C 0.3757(8) 0.6568(12) 0.0555(15) 0.084(4) Uani 0.45 1 d D . P A 2
H10G H 0.350836 0.577099 0.035280 0.126 Uiso 0.45 1 calc R U P A 2
H10I H 0.428923 0.673440 0.011175 0.126 Uiso 0.45 1 calc R U P A 2
H10H H 0.414758 0.675624 0.121102 0.126 Uiso 0.45 1 calc R U P A 2
N11A N -0.02722(14) 0.56637(13) 0.29930(12) 0.0273(3) Uani 1 1 d . . . . .
H11A H -0.045(2) 0.618(2) 0.3478(18) 0.041 Uiso 1 1 d . U . . .
S12A S 0.00474(4) 0.45576(4) 0.33360(3) 0.02489(11) Uani 1 1 d . . . . .
O13A O -0.08322(12) 0.43853(13) 0.39334(10) 0.0365(3) Uani 1 1 d . . . . .
O14A O 0.02059(12) 0.36952(11) 0.24967(11) 0.0342(3) Uani 1 1 d . . . . .
N15A N 0.12442(14) 0.47910(17) 0.40411(13) 0.0352(4) Uani 1 1 d . . . . .
H15A H 0.112(2) 0.505(2) 0.457(2) 0.053 Uiso 1 1 d . U . . .
C16A C 0.23336(15) 0.51265(16) 0.37750(14) 0.0285(4) Uani 1 1 d . . . . .
C17A C 0.27731(16) 0.45818(16) 0.29331(15) 0.0322(4) Uani 1 1 d . . . . .
H17A H 0.233044 0.398131 0.248270 0.039 Uiso 1 1 calc R U . . .
C18A C 0.38691(16) 0.49118(16) 0.27415(15) 0.0318(4) Uani 1 1 d . . . . .
H18A H 0.415050 0.454507 0.214752 0.038 Uiso 1 1 calc R U . . .
C19A C 0.45599(15) 0.57592(16) 0.33921(14) 0.0286(4) Uani 1 1 d . . . . .
C20A C 0.40902(17) 0.62948(18) 0.42366(15) 0.0363(5) Uani 1 1 d . . . . .
H20A H 0.453760 0.688246 0.469737 0.044 Uiso 1 1 calc R U . . .
C21A C 0.29923(17) 0.5998(2) 0.44252(15) 0.0374(5) Uani 1 1 d . . . . .
H21A H 0.269003 0.639171 0.500114 0.045 Uiso 1 1 calc R U . . .
C22A C 0.58034(16) 0.60861(17) 0.32479(15) 0.0331(4) Uani 1 1 d . . . . .
C23A C 0.61472(19) 0.5459(2) 0.22574(18) 0.0453(5) Uani 1 1 d . . . . .
H23A H 0.563845 0.563617 0.174987 0.068 Uiso 1 1 calc R U . . .
H23B H 0.607470 0.465396 0.218895 0.068 Uiso 1 1 calc R U . . .
H23C H 0.694855 0.568668 0.219936 0.068 Uiso 1 1 calc R U . . .
C24A C 0.5956(2) 0.73433(19) 0.3361(2) 0.0461(6) Uani 1 1 d . . . . .
H24A H 0.675272 0.754147 0.326373 0.069 Uiso 1 1 calc R U . . .
H24B H 0.578970 0.774956 0.401072 0.069 Uiso 1 1 calc R U . . .
H24C H 0.542427 0.754382 0.288041 0.069 Uiso 1 1 calc R U . . .
C25A C 0.66138(19) 0.5778(2) 0.40196(19) 0.0455(5) Uani 1 1 d . . . . .
H25A H 0.655582 0.496681 0.392014 0.068 Uiso 1 1 calc R U . . .
H25B H 0.639182 0.614421 0.466228 0.068 Uiso 1 1 calc R U . . .
H25C H 0.741056 0.602668 0.396878 0.068 Uiso 1 1 calc R U . . .
C1B C -0.15238(16) -0.10361(17) 0.11396(14) 0.0321(4) Uani 1 1 d . . . . .
C2B C -0.1244(2) -0.12009(17) 0.20408(16) 0.0410(5) Uani 1 1 d . . . . .
H2B H -0.136466 -0.192834 0.212420 0.049 Uiso 1 1 calc R U . . .
C3B C -0.0789(2) -0.03343(16) 0.28319(16) 0.0397(5) Uani 1 1 d . . . . .
H3B H -0.060718 -0.047306 0.344250 0.048 Uiso 1 1 calc R U . . .
C4B C -0.06058(15) 0.07255(15) 0.27196(13) 0.0261(4) Uani 1 1 d . . . . .
C5B C -0.08594(19) 0.09059(18) 0.18274(15) 0.0365(5) Uani 1 1 d . . . . .
H5B H -0.072813 0.163107 0.174177 0.044 Uiso 1 1 calc R U . . .
C6B C -0.1307(2) 0.00310(19) 0.10520(15) 0.0421(5) Uani 1 1 d . . . . .
H6B H -0.146942 0.017040 0.043940 0.050 Uiso 1 1 calc R U . . .
C7B C -0.20371(19) -0.19857(19) 0.02737(16) 0.0406(5) Uani 1 1 d D . . . .
C8B C -0.2499(4) -0.3021(3) 0.0615(3) 0.0651(10) Uani 0.8 1 d D . P B 1
H8D H -0.312535 -0.280148 0.102552 0.098 Uiso 0.8 1 calc R U P B 1
H8E H -0.278769 -0.362964 0.004921 0.098 Uiso 0.8 1 calc R U P B 1
H8F H -0.186870 -0.327337 0.098186 0.098 Uiso 0.8 1 calc R U P B 1
C9B C -0.1090(3) -0.2399(4) -0.0344(3) 0.0711(12) Uani 0.8 1 d D . P B 1
H9D H -0.045831 -0.261127 0.004969 0.107 Uiso 0.8 1 calc R U P B 1
H9E H -0.138910 -0.305050 -0.086865 0.107 Uiso 0.8 1 calc R U P B 1
H9F H -0.080410 -0.180739 -0.061602 0.107 Uiso 0.8 1 calc R U P B 1
C10B C -0.3062(3) -0.1633(3) -0.0256(3) 0.0671(11) Uani 0.8 1 d D . P B 1
H10D H -0.364183 -0.137447 0.019372 0.101 Uiso 0.8 1 calc R U P B 1
H10E H -0.281313 -0.102700 -0.052662 0.101 Uiso 0.8 1 calc R U P B 1
H10F H -0.339813 -0.227011 -0.077925 0.101 Uiso 0.8 1 calc R U P B 1
C8D C -0.2112(15) -0.1535(11) -0.0708(9) 0.0651(10) Uani 0.2 1 d D . P B 2
H8J H -0.133904 -0.127589 -0.081225 0.098 Uiso 0.2 1 calc R U P B 2
H8K H -0.242150 -0.214477 -0.126570 0.098 Uiso 0.2 1 calc R U P B 2
H8L H -0.262139 -0.091685 -0.062800 0.098 Uiso 0.2 1 calc R U P B 2
C9D C -0.3149(12) -0.2350(14) 0.0407(11) 0.0711(12) Uani 0.2 1 d D . P B 2
H9J H -0.363274 -0.171260 0.054664 0.107 Uiso 0.2 1 calc R U P B 2
H9K H -0.348298 -0.290290 -0.018163 0.107 Uiso 0.2 1 calc R U P B 2
H9L H -0.311034 -0.268971 0.094838 0.107 Uiso 0.2 1 calc R U P B 2
C10D C -0.1251(13) -0.2908(11) 0.0058(12) 0.0671(11) Uani 0.2 1 d D . P B 2
H10J H -0.048549 -0.261097 -0.002874 0.101 Uiso 0.2 1 calc R U P B 2
H10K H -0.118722 -0.325470 0.059514 0.101 Uiso 0.2 1 calc R U P B 2
H10L H -0.155986 -0.346789 -0.053487 0.101 Uiso 0.2 1 calc R U P B 2
N11B N -0.02000(15) 0.16674(13) 0.34920(12) 0.0294(3) Uani 1 1 d . . . . .
H11B H -0.015(2) 0.224(2) 0.3393(19) 0.044 Uiso 1 1 d . U . . .
S12B S 0.02059(4) 0.16770(3) 0.45868(3) 0.02335(10) Uani 1 1 d . . . . .
O13B O -0.06708(11) 0.11365(10) 0.49875(10) 0.0288(3) Uani 1 1 d . . . . .
O14B O 0.05606(11) 0.28168(10) 0.50602(10) 0.0290(3) Uani 1 1 d . . . . .
N15B N 0.12719(13) 0.08966(13) 0.45578(12) 0.0271(3) Uani 1 1 d . . . . .
H15B H 0.110(2) 0.030(2) 0.4696(18) 0.041 Uiso 1 1 d . U . . .
C16B C 0.23090(15) 0.09974(14) 0.41222(13) 0.0244(3) Uani 1 1 d . . . . .
C17B C 0.26319(16) 0.19174(15) 0.38109(15) 0.0303(4) Uani 1 1 d . . . . .
H17B H 0.213992 0.251518 0.386031 0.036 Uiso 1 1 calc R U . . .
C18B C 0.36840(16) 0.19588(16) 0.34248(15) 0.0309(4) Uani 1 1 d . . . . .
H18B H 0.389514 0.258980 0.320608 0.037 Uiso 1 1 calc R U . . .
C19B C 0.44359(16) 0.11120(16) 0.33476(14) 0.0293(4) Uani 1 1 d . . . . .
C20B C 0.40827(17) 0.01899(16) 0.36603(15) 0.0320(4) Uani 1 1 d . . . . .
H20B H 0.457212 -0.040997 0.361000 0.038 Uiso 1 1 calc R U . . .
C21B C 0.30389(16) 0.01293(15) 0.40410(14) 0.0288(4) Uani 1 1 d . . . . .
H21B H 0.281898 -0.050780 0.424814 0.035 Uiso 1 1 calc R U . . .
C22B C 0.56134(17) 0.11611(18) 0.29491(16) 0.0368(5) Uani 1 1 d D . . . .
C23B C 0.5637(2) 0.0254(3) 0.2028(2) 0.0514(7) Uani 0.892(3) 1 d D . P C 1
H23D H 0.545335 -0.047197 0.214538 0.077 Uiso 0.892(3) 1 calc R U P C 1
H23E H 0.506595 0.037794 0.153553 0.077 Uiso 0.892(3) 1 calc R U P C 1
H23F H 0.640812 0.026538 0.180311 0.077 Uiso 0.892(3) 1 calc R U P C 1
C24B C 0.6551(2) 0.0998(2) 0.3719(2) 0.0462(6) Uani 0.892(3) 1 d D . P C 1
H24D H 0.653244 0.159106 0.431831 0.069 Uiso 0.892(3) 1 calc R U P C 1
H24E H 0.639974 0.027051 0.384413 0.069 Uiso 0.892(3) 1 calc R U P C 1
H24F H 0.731294 0.102994 0.348146 0.069 Uiso 0.892(3) 1 calc R U P C 1
C25B C 0.5901(2) 0.2302(2) 0.2772(2) 0.0435(6) Uani 0.892(3) 1 d D . P C 1
H25D H 0.588377 0.288974 0.337501 0.065 Uiso 0.892(3) 1 calc R U P C 1
H25E H 0.667181 0.231592 0.254832 0.065 Uiso 0.892(3) 1 calc R U P C 1
H25F H 0.532964 0.242848 0.228073 0.065 Uiso 0.892(3) 1 calc R U P C 1
C23D C 0.6454(17) 0.2048(16) 0.3463(15) 0.0514(7) Uani 0.108(3) 1 d D . P C 2
H23G H 0.716152 0.198231 0.313452 0.077 Uiso 0.108(3) 1 calc R U P C 2
H23H H 0.614163 0.277054 0.347917 0.077 Uiso 0.108(3) 1 calc R U P C 2
H23I H 0.662803 0.199216 0.412467 0.077 Uiso 0.108(3) 1 calc R U P C 2
C24D C 0.5356(16) 0.1184(19) 0.1850(11) 0.0462(6) Uani 0.108(3) 1 d D . P C 2
H24G H 0.478371 0.057513 0.151706 0.069 Uiso 0.108(3) 1 calc R U P C 2
H24H H 0.505370 0.190008 0.182701 0.069 Uiso 0.108(3) 1 calc R U P C 2
H24I H 0.607076 0.108962 0.153246 0.069 Uiso 0.108(3) 1 calc R U P C 2
C25D C 0.6216(16) 0.0003(13) 0.2779(16) 0.0435(6) Uani 0.108(3) 1 d D . P C 2
H25G H 0.565595 -0.060973 0.243023 0.065 Uiso 0.108(3) 1 calc R U P C 2
H25H H 0.687255 0.002262 0.239903 0.065 Uiso 0.108(3) 1 calc R U P C 2
H25I H 0.648742 -0.011459 0.340425 0.065 Uiso 0.108(3) 1 calc R U P C 2
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'
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
C6A C1A C2A 116.90(18) . . ?
C6A C1A C7A 121.94(18) . . ?
C2A C1A C7A 121.08(19) . . ?
C3A C2A C1A 121.89(19) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C4A C3A C2A 119.98(18) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.04(17) . . ?
C3A C4A N11A 120.33(16) . . ?
C5A C4A N11A 120.63(17) . . ?
C4A C5A C6A 120.29(18) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A C5A 121.85(18) . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A H6A 119.1 . . ?
C9C C7A C8A 112.8(6) . . ?
C10A C7A C8A 114.6(8) . . ?
C9C C7A C1A 116.9(5) . . ?
C10A C7A C1A 111.3(6) . . ?
C8A C7A C1A 111.96(18) . . ?
C9C C7A C10C 107.2(7) . . ?
C8A C7A C10C 101.6(8) . . ?
C1A C7A C10C 104.8(6) . . ?
C10A C7A C9A 109.6(6) . . ?
C8A C7A C9A 103.6(5) . . ?
C1A C7A C9A 105.1(4) . . ?
C7A C8A H8A 109.5 . . ?
C7A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C7A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C7A C9A H9A 109.5 . . ?
C7A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C7A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7A C9C H9G 109.5 . . ?
C7A C9C H9I 109.5 . . ?
H9G C9C H9I 109.5 . . ?
C7A C9C H9H 109.5 . . ?
H9G C9C H9H 109.5 . . ?
H9I C9C H9H 109.5 . . ?
C7A C10C H10G 109.5 . . ?
C7A C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
C7A C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10I C10C H10H 109.5 . . ?
C4A N11A S12A 120.15(13) . . ?
C4A N11A H11A 113.7(17) . . ?
S12A N11A H11A 109.8(17) . . ?
O14A S12A O13A 118.93(9) . . ?
O14A S12A N15A 108.18(10) . . ?
O13A S12A N15A 105.17(9) . . ?
O14A S12A N11A 107.76(9) . . ?
O13A S12A N11A 105.83(9) . . ?
N15A S12A N11A 110.90(9) . . ?
C16A N15A S12A 124.42(14) . . ?
C16A N15A H15A 117(2) . . ?
S12A N15A H15A 110(2) . . ?
C17A C16A C21A 119.26(17) . . ?
C17A C16A N15A 122.79(18) . . ?
C21A C16A N15A 117.84(18) . . ?
C16A C17A C18A 119.96(18) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 121.96(18) . . ?
C19A C18A H18A 119.0 . . ?
C17A C18A H18A 119.0 . . ?
C18A C19A C20A 116.67(17) . . ?
C18A C19A C22A 123.69(17) . . ?
C20A C19A C22A 119.59(17) . . ?
C21A C20A C19A 122.05(19) . . ?
C21A C20A H20A 119.0 . . ?
C19A C20A H20A 119.0 . . ?
C20A C21A C16A 120.05(19) . . ?
C20A C21A H21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C24A C22A C23A 109.09(19) . . ?
C24A C22A C19A 110.22(17) . . ?
C23A C22A C19A 112.23(17) . . ?
C24A C22A C25A 109.41(19) . . ?
C23A C22A C25A 107.73(18) . . ?
C19A C22A C25A 108.10(17) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C6B C1B C2B 116.56(18) . . ?
C6B C1B C7B 121.2(2) . . ?
C2B C1B C7B 122.20(19) . . ?
C1B C2B C3B 122.2(2) . . ?
C1B C2B H2B 118.9 . . ?
C3B C2B H2B 118.9 . . ?
C4B C3B C2B 119.5(2) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C5B C4B C3B 119.38(17) . . ?
C5B C4B N11B 117.19(17) . . ?
C3B C4B N11B 123.39(18) . . ?
C4B C5B C6B 120.09(19) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C5B 122.3(2) . . ?
C1B C6B H6B 118.9 . . ?
C5B C6B H6B 118.9 . . ?
C9D C7B C10D 112.6(10) . . ?
C9B C7B C10B 114.3(3) . . ?
C9D C7B C1B 111.3(5) . . ?
C10D C7B C1B 111.1(5) . . ?
C9B C7B C1B 108.5(2) . . ?
C10B C7B C1B 111.5(2) . . ?
C9B C7B C8B 105.6(3) . . ?
C10B C7B C8B 106.0(3) . . ?
C1B C7B C8B 110.9(2) . . ?
C9D C7B C8D 108.4(10) . . ?
C10D C7B C8D 103.9(9) . . ?
C1B C7B C8D 109.2(4) . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C7B C9B H9D 109.5 . . ?
C7B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C7B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7B C8D H8J 109.5 . . ?
C7B C8D H8K 109.5 . . ?
H8J C8D H8K 109.5 . . ?
C7B C8D H8L 109.5 . . ?
H8J C8D H8L 109.5 . . ?
H8K C8D H8L 109.5 . . ?
C7B C9D H9J 109.5 . . ?
C7B C9D H9K 109.5 . . ?
H9J C9D H9K 109.5 . . ?
C7B C9D H9L 109.5 . . ?
H9J C9D H9L 109.5 . . ?
H9K C9D H9L 109.5 . . ?
C7B C10D H10J 109.5 . . ?
C7B C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C7B C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C4B N11B S12B 127.12(14) . . ?
C4B N11B H11B 119(2) . . ?
S12B N11B H11B 114(2) . . ?
O14B S12B O13B 117.95(8) . . ?
O14B S12B N15B 111.20(8) . . ?
O13B S12B N15B 104.22(8) . . ?
O14B S12B N11B 104.89(8) . . ?
O13B S12B N11B 110.84(9) . . ?
N15B S12B N11B 107.44(9) . . ?
C16B N15B S12B 126.47(13) . . ?
C16B N15B H15B 119.5(17) . . ?
S12B N15B H15B 112.2(17) . . ?
C17B C16B C21B 119.48(17) . . ?
C17B C16B N15B 123.49(16) . . ?
C21B C16B N15B 117.00(16) . . ?
C16B C17B C18B 119.37(17) . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B H17B 120.3 . . ?
C19B C18B C17B 122.37(18) . . ?
C19B C18B H18B 118.8 . . ?
C17B C18B H18B 118.8 . . ?
C18B C19B C20B 116.98(17) . . ?
C18B C19B C22B 122.93(18) . . ?
C20B C19B C22B 120.09(17) . . ?
C21B C20B C19B 121.58(17) . . ?
C21B C20B H20B 119.2 . . ?
C19B C20B H20B 119.2 . . ?
C20B C21B C16B 120.22(18) . . ?
C20B C21B H21B 119.9 . . ?
C16B C21B H21B 119.9 . . ?
C23B C22B C25B 109.8(2) . . ?
C23D C22B C19B 117.8(8) . . ?
C23B C22B C19B 110.30(18) . . ?
C25B C22B C19B 111.67(17) . . ?
C23B C22B C24B 109.7(2) . . ?
C25B C22B C24B 107.2(2) . . ?
C19B C22B C24B 107.98(18) . . ?
C23D C22B C24D 111.0(12) . . ?
C19B C22B C24D 106.4(7) . . ?
C23D C22B C25D 108.4(12) . . ?
C19B C22B C25D 112.6(7) . . ?
C24D C22B C25D 98.9(11) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22B C23D H23G 109.5 . . ?
C22B C23D H23H 109.5 . . ?
H23G C23D H23H 109.5 . . ?
C22B C23D H23I 109.5 . . ?
H23G C23D H23I 109.5 . . ?
H23H C23D H23I 109.5 . . ?
C22B C24D H24G 109.5 . . ?
C22B C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C22B C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C22B C25D H25G 109.5 . . ?
C22B C25D H25H 109.5 . . ?
H25G C25D H25H 109.5 . . ?
C22B C25D H25I 109.5 . . ?
H25G C25D H25I 109.5 . . ?
H25H C25D H25I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.381(3) . ?
C1A C2A 1.391(3) . ?
C1A C7A 1.532(3) . ?
C2A C3A 1.387(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.379(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.380(3) . ?
C4A N11A 1.438(2) . ?
C5A C6A 1.386(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C9C 1.497(9) . ?
C7A C10A 1.501(9) . ?
C7A C8A 1.512(3) . ?
C7A C10C 1.573(10) . ?
C7A C9A 1.579(8) . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C9C H9G 0.9800 . ?
C9C H9I 0.9800 . ?
C9C H9H 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10I 0.9800 . ?
C10C H10H 0.9800 . ?
N11A S12A 1.6279(16) . ?
N11A H11A 0.86(3) . ?
S12A O14A 1.4216(14) . ?
S12A O13A 1.4351(14) . ?
S12A N15A 1.6245(17) . ?
N15A C16A 1.432(2) . ?
N15A H15A 0.78(3) . ?
C16A C17A 1.376(3) . ?
C16A C21A 1.385(3) . ?
C17A C18A 1.395(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.386(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(3) . ?
C19A C22A 1.533(2) . ?
C20A C21A 1.384(3) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C24A 1.530(3) . ?
C22A C23A 1.531(3) . ?
C22A C25A 1.536(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C1B C6B 1.381(3) . ?
C1B C2B 1.384(3) . ?
C1B C7B 1.534(3) . ?
C2B C3B 1.396(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.380(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.374(3) . ?
C4B N11B 1.420(2) . ?
C5B C6B 1.386(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C9D 1.398(11) . ?
C7B C10D 1.484(12) . ?
C7B C9B 1.497(4) . ?
C7B C10B 1.508(4) . ?
C7B C8B 1.584(4) . ?
C7B C8D 1.651(12) . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C8D H8J 0.9800 . ?
C8D H8K 0.9800 . ?
C8D H8L 0.9800 . ?
C9D H9J 0.9800 . ?
C9D H9K 0.9800 . ?
C9D H9L 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
N11B S12B 1.6073(17) . ?
N11B H11B 0.77(3) . ?
S12B O14B 1.4290(13) . ?
S12B O13B 1.4388(13) . ?
S12B N15B 1.6056(16) . ?
N15B C16B 1.422(2) . ?
N15B H15B 0.84(3) . ?
C16B C17B 1.383(3) . ?
C16B C21B 1.390(2) . ?
C17B C18B 1.391(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.387(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.397(3) . ?
C19B C22B 1.534(3) . ?
C20B C21B 1.381(3) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C23D 1.443(15) . ?
C22B C23B 1.503(3) . ?
C22B C25B 1.534(3) . ?
C22B C24B 1.551(3) . ?
C22B C24D 1.596(15) . ?
C22B C25D 1.600(14) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C23D H23G 0.9800 . ?
C23D H23H 0.9800 . ?
C23D H23I 0.9800 . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
C25D H25G 0.9800 . ?
C25D H25H 0.9800 . ?
C25D H25I 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5A H5A O13B 0.95 2.60 3.541(2) 172.5 2_566 yes
N11A H11A O14B 0.86(3) 2.17(3) 2.998(2) 162(2) 2_566 yes
N15A H15A O13A 0.78(3) 2.14(3) 2.917(2) 175(3) 2_566 yes
C17A H17A O14A 0.95 2.49 3.097(2) 122.0 . yes
C3B H3B O13B 0.95 2.58 3.154(2) 118.9 . yes
C5B H5B O14A 0.95 2.66 3.491(2) 146.8 . yes
C17B H17B O14B 0.95 2.60 3.194(2) 121.0 . yes
N11B H11B S12A 0.77(3) 2.90(3) 3.6622(16) 171(2) . yes
N11B H11B O14A 0.77(3) 2.52(3) 3.250(2) 159(3) . yes
N15B H15B O13B 0.84(3) 2.01(3) 2.848(2) 179(2) 2_556 yes
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 1.7(4) . . . . ?
C7A C1A C2A C3A 178.4(2) . . . . ?
C1A C2A C3A C4A -2.7(4) . . . . ?
C2A C3A C4A C5A 1.8(3) . . . . ?
C2A C3A C4A N11A -178.7(2) . . . . ?
C3A C4A C5A C6A -0.1(3) . . . . ?
N11A C4A C5A C6A -179.6(2) . . . . ?
C2A C1A C6A C5A 0.1(4) . . . . ?
C7A C1A C6A C5A -176.6(2) . . . . ?
C4A C5A C6A C1A -0.9(4) . . . . ?
C6A C1A C7A C9C -15.8(7) . . . . ?
C2A C1A C7A C9C 167.6(7) . . . . ?
C6A C1A C7A C10A 82.3(7) . . . . ?
C2A C1A C7A C10A -94.2(7) . . . . ?
C6A C1A C7A C8A -148.0(2) . . . . ?
C2A C1A C7A C8A 35.4(3) . . . . ?
C6A C1A C7A C10C 102.7(7) . . . . ?
C2A C1A C7A C10C -73.9(7) . . . . ?
C6A C1A C7A C9A -36.2(5) . . . . ?
C2A C1A C7A C9A 147.2(5) . . . . ?
C3A C4A N11A S12A 66.2(2) . . . . ?
C5A C4A N11A S12A -114.27(19) . . . . ?
C4A N11A S12A O14A -51.99(16) . . . . ?
C4A N11A S12A O13A 179.78(14) . . . . ?
C4A N11A S12A N15A 66.24(16) . . . . ?
O14A S12A N15A C16A 59.0(2) . . . . ?
O13A S12A N15A C16A -172.92(18) . . . . ?
N11A S12A N15A C16A -59.0(2) . . . . ?
S12A N15A C16A C17A -49.9(3) . . . . ?
S12A N15A C16A C21A 133.82(19) . . . . ?
C21A C16A C17A C18A -0.2(3) . . . . ?
N15A C16A C17A C18A -176.42(19) . . . . ?
C16A C17A C18A C19A 2.1(3) . . . . ?
C17A C18A C19A C20A -2.2(3) . . . . ?
C17A C18A C19A C22A 174.97(19) . . . . ?
C18A C19A C20A C21A 0.3(3) . . . . ?
C22A C19A C20A C21A -176.9(2) . . . . ?
C19A C20A C21A C16A 1.5(4) . . . . ?
C17A C16A C21A C20A -1.6(3) . . . . ?
N15A C16A C21A C20A 174.8(2) . . . . ?
C18A C19A C22A C24A 128.0(2) . . . . ?
C20A C19A C22A C24A -54.9(3) . . . . ?
C18A C19A C22A C23A 6.2(3) . . . . ?
C20A C19A C22A C23A -176.7(2) . . . . ?
C18A C19A C22A C25A -112.4(2) . . . . ?
C20A C19A C22A C25A 64.6(2) . . . . ?
C6B C1B C2B C3B 1.4(3) . . . . ?
C7B C1B C2B C3B -179.2(2) . . . . ?
C1B C2B C3B C4B -0.2(4) . . . . ?
C2B C3B C4B C5B -0.9(3) . . . . ?
C2B C3B C4B N11B 176.9(2) . . . . ?
C3B C4B C5B C6B 0.7(3) . . . . ?
N11B C4B C5B C6B -177.19(19) . . . . ?
C2B C1B C6B C5B -1.6(3) . . . . ?
C7B C1B C6B C5B 179.0(2) . . . . ?
C4B C5B C6B C1B 0.6(4) . . . . ?
C6B C1B C7B C9D -113.3(10) . . . . ?
C2B C1B C7B C9D 67.4(10) . . . . ?
C6B C1B C7B C10D 120.3(9) . . . . ?
C2B C1B C7B C10D -59.0(9) . . . . ?
C6B C1B C7B C9B 79.3(3) . . . . ?
C2B C1B C7B C9B -100.1(3) . . . . ?
C6B C1B C7B C10B -47.4(3) . . . . ?
C2B C1B C7B C10B 133.3(3) . . . . ?
C6B C1B C7B C8B -165.2(3) . . . . ?
C2B C1B C7B C8B 15.4(3) . . . . ?
C6B C1B C7B C8D 6.3(7) . . . . ?
C2B C1B C7B C8D -173.0(7) . . . . ?
C5B C4B N11B S12B -177.19(16) . . . . ?
C3B C4B N11B S12B 5.0(3) . . . . ?
C4B N11B S12B O14B 178.40(16) . . . . ?
C4B N11B S12B O13B -53.28(18) . . . . ?
C4B N11B S12B N15B 59.99(18) . . . . ?
O14B S12B N15B C16B -59.46(18) . . . . ?
O13B S12B N15B C16B 172.44(15) . . . . ?
N11B S12B N15B C16B 54.78(18) . . . . ?
S12B N15B C16B C17B 12.3(3) . . . . ?
S12B N15B C16B C21B -169.79(14) . . . . ?
C21B C16B C17B C18B -0.2(3) . . . . ?
N15B C16B C17B C18B 177.67(18) . . . . ?
C16B C17B C18B C19B -0.7(3) . . . . ?
C17B C18B C19B C20B 1.2(3) . . . . ?
C17B C18B C19B C22B -178.27(19) . . . . ?
C18B C19B C20B C21B -0.8(3) . . . . ?
C22B C19B C20B C21B 178.66(18) . . . . ?
C19B C20B C21B C16B 0.0(3) . . . . ?
C17B C16B C21B C20B 0.6(3) . . . . ?
N15B C16B C21B C20B -177.45(17) . . . . ?
C18B C19B C22B C23D 61.9(12) . . . . ?
C20B C19B C22B C23D -117.5(12) . . . . ?
C18B C19B C22B C23B -115.5(2) . . . . ?
C20B C19B C22B C23B 65.1(3) . . . . ?
C18B C19B C22B C25B 6.9(3) . . . . ?
C20B C19B C22B C25B -172.5(2) . . . . ?
C18B C19B C22B C24B 124.6(2) . . . . ?
C20B C19B C22B C24B -54.9(3) . . . . ?
C18B C19B C22B C24D -63.4(9) . . . . ?
C20B C19B C22B C24D 117.2(9) . . . . ?
C18B C19B C22B C25D -170.7(9) . . . . ?
C20B C19B C22B C25D 9.8(9) . . . . ?
loop_
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1 PubChem 168352668
