#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/13/4121333.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_4121333
loop_
_publ_author_name
'Janell K. Mahoney'
'David Martin'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Guy Bertrand'
_publ_contact_author_address
;
UCSD-CNRS Joint Research Laboratory (UMI 3555) 
Department of Chemistry and Biochemistry, 
University of California, 
San Diego, La Jolla, CA 92093-0343, USA
;
_publ_contact_author_email       gbertrand@ucsd.edu
_publ_contact_author_name        'Guy Bertrand'
_publ_contact_author_phone       '(+1)-858 534 5412'
_publ_section_title
;
 Bottleable (Amino)(Carboxy) Radicals Derived from Cyclic (Alkyl)(Amino)
 Carbenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18766
_journal_page_last               18769
_journal_paper_doi               10.1021/ja4104765
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C52 H74 N2 O2, 4(C H2 Cl2), 2(Cl)'
_chemical_formula_sum            'C56 H82 Cl10 N2 O2'
_chemical_formula_weight         1169.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.09.09 svn.r2778 for OlexSys, GUI svn.r4591)
;
_cell_angle_alpha                108.688(2)
_cell_angle_beta                 103.093(2)
_cell_angle_gamma                106.689(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3069(8)
_cell_length_b                   13.2296(11)
_cell_length_c                   13.2731(10)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.274
_cell_volume                     1537.7(2)
_computing_cell_refinement       'SAINT v8.32B (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.32B (Bruker, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXT, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.744
_diffrn_reflns_theta_min         1.730
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.0968
_exptl_absorpt_correction_T_min  0.0678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0433 before and 0.0376 after correction. 
The Ratio of minimum to maximum transmission is 0.7004. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       Block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0487
_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)+(0.0466P)²+0.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4885
_reflns_number_total             7079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4104765_si_003.cif
_cod_data_source_block           2b
_cod_database_code               4121333
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-3
_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_max   0.952
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. others
 Sof(Cl3B)=Sof(Cl4B)=Sof(C2SB)=Sof(H2SA)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl3S)=Sof(Cl4S)=Sof(C2S)=Sof(H2SC)=Sof(H2SD)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SC,H2SD), C2SB(H2SA,H2SB), C7(H7A,H7B), C11(H11A,H11B),
 C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C17(H17), C18(H18), C19(H19)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
#END Tags that were not found in dictionaries
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
Cl1 Cl 0.33878(6) 0.74548(5) 0.36077(5) 0.02766(15) Uani 1 1 d . . . . .
Cl1S Cl 0.48605(11) 0.47084(7) 0.14547(8) 0.0645(3) Uani 1 1 d . . . . .
Cl2S Cl 0.60054(8) 0.71259(6) 0.18140(6) 0.04318(19) Uani 1 1 d . . . . .
C1S C 0.4439(3) 0.5901(2) 0.1428(2) 0.0409(7) Uani 1 1 d . . . . .
H1SA H 0.3792 0.5696 0.0654 0.049 Uiso 1 1 calc R U . . .
H1SB H 0.3918 0.6084 0.1958 0.049 Uiso 1 1 calc R U . . .
Cl3B Cl 0.0187(5) 0.4401(5) 0.1391(4) 0.0643(11) Uani 0.443(3) 1 d . . P A 2
Cl3S Cl 0.0432(4) 0.4236(3) 0.1673(3) 0.0487(6) Uani 0.557(3) 1 d . . P A 1
Cl4B Cl -0.0815(3) 0.6158(2) 0.10808(18) 0.0743(10) Uani 0.443(3) 1 d . . P A 2
Cl4S Cl -0.13324(15) 0.56079(12) 0.16713(14) 0.0521(6) Uani 0.557(3) 1 d . . P A
1
C2S C 0.0286(6) 0.5487(5) 0.1519(5) 0.0451(14) Uani 0.557(3) 1 d . . P A 1
H2SC H 0.1127 0.6185 0.2100 0.054 Uiso 0.557(3) 1 calc R U P A 1
H2SD H 0.0296 0.5438 0.0760 0.054 Uiso 0.557(3) 1 calc R U P A 1
C2SB C -0.0192(8) 0.5655(7) 0.2094(6) 0.052(2) Uani 0.443(3) 1 d . . P A 2
H2SA H -0.0936 0.5435 0.2430 0.062 Uiso 0.443(3) 1 calc R U P A 2
H2SB H 0.0697 0.6273 0.2712 0.062 Uiso 0.443(3) 1 calc R U P A 2
O1 O 0.80622(16) 0.74363(13) 0.73936(12) 0.0219(3) Uani 1 1 d . . . . .
N1 N 0.58721(18) 0.86958(14) 0.71405(14) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.6671(2) 0.83075(18) 0.66368(16) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.6951(2) 0.72537(18) 0.66779(17) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.5917(2) 0.60936(18) 0.58206(17) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.4943(2) 0.59681(18) 0.48193(17) 0.0179(4) Uani 1 1 d . . . . .
H4 H 0.4913 0.6635 0.4705 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5972(2) 0.51219(18) 0.60014(17) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.6633 0.5210 0.6682 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7453(2) 0.90878(18) 0.61546(17) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.6572(2) 0.98523(19) 0.61706(18) 0.0207(5) Uani 1 1 d . . . . .
H7A H 0.7215 1.0655 0.6360 0.025 Uiso 1 1 calc R U . . .
H7B H 0.5822 0.9550 0.5413 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5862(2) 0.98384(18) 0.70604(18) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.4330(3) 0.9779(2) 0.6671(2) 0.0268(5) Uani 1 1 d . . . . .
H9A H 0.3874 0.9662 0.7220 0.040 Uiso 1 1 calc R U . . .
H9B H 0.3773 0.9131 0.5925 0.040 Uiso 1 1 calc R U . . .
H9C H 0.4352 1.0504 0.6617 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6717(3) 1.08470(19) 0.82228(18) 0.0258(5) Uani 1 1 d . . . . .
H10A H 0.7698 1.0873 0.8492 0.039 Uiso 1 1 calc R U . . .
H10B H 0.6236 1.0741 0.8761 0.039 Uiso 1 1 calc R U . . .
H10C H 0.6765 1.1575 0.8162 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7390(2) 0.84593(19) 0.49276(17) 0.0195(5) Uani 1 1 d . . . . .
H11A H 0.6368 0.7951 0.4452 0.023 Uiso 1 1 calc R U . . .
H11B H 0.7700 0.9051 0.4631 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8297(2) 0.7724(2) 0.47664(19) 0.0252(5) Uani 1 1 d . . . . .
H12A H 0.9323 0.8222 0.5184 0.038 Uiso 1 1 calc R U . . .
H12B H 0.8139 0.7349 0.3957 0.038 Uiso 1 1 calc R U . . .
H12C H 0.8008 0.7131 0.5055 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9047(2) 0.9754(2) 0.70002(18) 0.0242(5) Uani 1 1 d . . . . .
H13A H 0.9042 1.0132 0.7774 0.029 Uiso 1 1 calc R U . . .
H13B H 0.9502 0.9190 0.7008 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9963(3) 1.0674(2) 0.6705(2) 0.0358(6) Uani 1 1 d . . . . .
H14A H 1.0931 1.1091 0.7289 0.054 Uiso 1 1 calc R U . . .
H14B H 0.9503 1.1221 0.6669 0.054 Uiso 1 1 calc R U . . .
H14C H 1.0042 1.0299 0.5967 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5162(2) 0.82159(18) 0.78290(18) 0.0177(4) Uani 1 1 d . . . . .
C16 C 0.3673(2) 0.75031(19) 0.73452(19) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.3023(3) 0.7176(2) 0.8065(2) 0.0262(5) Uani 1 1 d . . . . .
H17 H 0.2019 0.6702 0.7766 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3776(3) 0.7512(2) 0.9189(2) 0.0285(5) Uani 1 1 d . . . . .
H18 H 0.3292 0.7292 0.9661 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5242(3) 0.8172(2) 0.96295(19) 0.0256(5) Uani 1 1 d . . . . .
H19 H 0.5763 0.8383 1.0404 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5983(2) 0.85398(19) 0.89683(18) 0.0209(5) Uani 1 1 d . . . . .
C21 C 0.2740(2) 0.6981(2) 0.60944(19) 0.0239(5) Uani 1 1 d . . . . .
H21 H 0.3345 0.7251 0.5667 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1423(3) 0.7315(2) 0.5888(2) 0.0362(6) Uani 1 1 d . . . . .
H22A H 0.1749 0.8161 0.6225 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0772 0.6985 0.6237 0.054 Uiso 1 1 calc R U . . .
H22C H 0.0910 0.7012 0.5069 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2184(3) 0.5648(2) 0.5630(2) 0.0302(6) Uani 1 1 d . . . . .
H23A H 0.1471 0.5365 0.5958 0.045 Uiso 1 1 calc R U . . .
H23B H 0.2997 0.5421 0.5836 0.045 Uiso 1 1 calc R U . . .
H23C H 0.1730 0.5311 0.4801 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7619(2) 0.9194(2) 0.95410(18) 0.0223(5) Uani 1 1 d . . . . .
H24 H 0.8019 0.9404 0.8983 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8041(3) 1.0313(2) 1.05963(19) 0.0312(6) Uani 1 1 d . . . . .
H25A H 0.7722 1.0117 1.1176 0.047 Uiso 1 1 calc R U . . .
H25B H 0.7576 1.0803 1.0386 0.047 Uiso 1 1 calc R U . . .
H25C H 0.9094 1.0733 1.0900 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8304(3) 0.8407(2) 0.9893(2) 0.0281(5) Uani 1 1 d . . . . .
H26A H 0.7964 0.7662 0.9241 0.042 Uiso 1 1 calc R U . . .
H26B H 0.8022 0.8278 1.0512 0.042 Uiso 1 1 calc R U . . .
H26C H 0.9360 0.8782 1.0148 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1S C1S H1SA 109.3 .
Cl1S C1S H1SB 109.3 .
Cl2S C1S Cl1S 111.47(16) .
Cl2S C1S H1SA 109.3 .
Cl2S C1S H1SB 109.3 .
H1SA C1S H1SB 108.0 .
Cl3S C2S H2SC 109.5 .
Cl3S C2S H2SD 109.5 .
Cl4S C2S Cl3S 110.6(3) .
Cl4S C2S H2SC 109.5 .
Cl4S C2S H2SD 109.5 .
H2SC C2S H2SD 108.1 .
Cl3B C2SB H2SA 110.0 .
Cl3B C2SB H2SB 110.0 .
Cl4B C2SB Cl3B 108.4(4) .
Cl4B C2SB H2SA 110.0 .
Cl4B C2SB H2SB 110.0 .
H2SA C2SB H2SB 108.4 .
C1 N1 C8 111.99(17) .
C1 N1 C15 125.75(18) .
C15 N1 C8 121.94(16) .
N1 C1 C2 121.91(18) .
N1 C1 C6 113.93(18) .
C2 C1 C6 123.64(18) .
O1 C2 C1 116.71(18) .
O1 C2 C3 124.49(19) .
C3 C2 C1 118.71(17) .
C4 C3 C2 120.55(19) .
C5 C3 C2 118.81(18) .
C5 C3 C4 120.57(19) .
C3 C4 H4 119.9 .
C5 C4 C3 120.1(2) 2_666
C5 C4 H4 119.9 2_666
C3 C5 H5 120.4 .
C4 C5 C3 119.28(19) 2_666
C4 C5 H5 120.4 2_666
C1 C6 C7 99.80(17) .
C1 C6 C11 115.13(17) .
C1 C6 C13 106.36(16) .
C7 C6 C11 109.97(17) .
C7 C6 C13 113.86(18) .
C11 C6 C13 111.30(17) .
C6 C7 H7A 110.0 .
C6 C7 H7B 110.0 .
H7A C7 H7B 108.4 .
C8 C7 C6 108.44(17) .
C8 C7 H7A 110.0 .
C8 C7 H7B 110.0 .
C7 C8 N1 100.10(16) .
C9 C8 N1 111.06(18) .
C9 C8 C7 112.51(18) .
C9 C8 C10 109.04(19) .
C10 C8 N1 109.45(17) .
C10 C8 C7 114.40(19) .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9B 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C8 C10 H10A 109.5 .
C8 C10 H10B 109.5 .
C8 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C6 C11 H11A 108.0 .
C6 C11 H11B 108.0 .
H11A C11 H11B 107.3 .
C12 C11 C6 117.02(18) .
C12 C11 H11A 108.0 .
C12 C11 H11B 108.0 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12B 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C6 C13 H13A 108.9 .
C6 C13 H13B 108.9 .
H13A C13 H13B 107.7 .
C14 C13 C6 113.41(18) .
C14 C13 H13A 108.9 .
C14 C13 H13B 108.9 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 N1 119.10(18) .
C20 C15 N1 118.47(18) .
C20 C15 C16 122.3(2) .
C15 C16 C21 126.2(2) .
C17 C16 C15 116.8(2) .
C17 C16 C21 116.9(2) .
C16 C17 H17 118.8 .
C18 C17 C16 122.5(2) .
C18 C17 H17 118.8 .
C17 C18 H18 120.2 .
C17 C18 C19 119.5(2) .
C19 C18 H18 120.2 .
C18 C19 H19 119.1 .
C18 C19 C20 121.8(2) .
C20 C19 H19 119.1 .
C15 C20 C24 126.65(19) .
C19 C20 C15 117.0(2) .
C19 C20 C24 116.30(19) .
C16 C21 H21 108.9 .
C16 C21 C22 112.96(19) .
C16 C21 C23 109.04(19) .
C22 C21 H21 108.9 .
C22 C21 C23 108.16(19) .
C23 C21 H21 108.9 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C20 C24 H24 108.5 .
C20 C24 C25 112.43(19) .
C20 C24 C26 109.72(19) .
C25 C24 H24 108.5 .
C25 C24 C26 109.04(18) .
C26 C24 H24 108.5 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1S C1S 1.761(3) .
Cl2S C1S 1.757(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
Cl3B C2SB 1.823(10) .
Cl3S C2S 1.775(6) .
Cl4B C2SB 1.759(8) .
Cl4S C2S 1.771(6) .
C2S H2SC 0.9900 .
C2S H2SD 0.9900 .
C2SB H2SA 0.9900 .
C2SB H2SB 0.9900 .
O1 C2 1.214(2) .
N1 C1 1.289(3) .
N1 C8 1.552(3) .
N1 C15 1.477(3) .
C1 C2 1.518(3) .
C1 C6 1.518(3) .
C2 C3 1.476(3) .
C3 C4 1.400(3) .
C3 C5 1.395(3) .
C4 H4 0.9500 .
C4 C5 1.379(3) 2_666
C5 C4 1.379(3) 2_666
C5 H5 0.9500 .
C6 C7 1.540(3) .
C6 C11 1.549(3) .
C6 C13 1.560(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.526(3) .
C8 C9 1.516(3) .
C8 C10 1.525(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.531(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.530(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.411(3) .
C15 C20 1.408(3) .
C16 C17 1.393(3) .
C16 C21 1.523(3) .
C17 H17 0.9500 .
C17 C18 1.370(3) .
C18 H18 0.9500 .
C18 C19 1.380(3) .
C19 H19 0.9500 .
C19 C20 1.398(3) .
C20 C24 1.526(3) .
C21 H21 1.0000 .
C21 C22 1.538(3) .
C21 C23 1.544(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 1.0000 .
C24 C25 1.539(3) .
C24 C26 1.544(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139122909
