#------------------------------------------------------------------------------
#$Date: 2021-07-15 10:38:09 +0300 (Thu, 15 Jul 2021) $
#$Revision: 267546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564151.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_1564151
loop_
_publ_author_name
'Zhao, Hongyan'
'Zhang, Shaohui'
'Fang, Xiaojun'
'Chen, Liang'
'Ren, Wenshan'
_publ_section_title
;
 Synthesis, structure and catalytic activity of organozinc complexes
 derived from chiral sulfonylamidoazetidines
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119767
_journal_paper_doi               10.1016/j.ica.2020.119767
_journal_volume                  511
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C52 H60 N4 O4 S2 Zn2'
_chemical_formula_sum            'C52 H60 N4 O4 S2 Zn2'
_chemical_formula_weight         999.90
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.5916(2)
_cell_length_b                   11.5916(2)
_cell_length_c                   34.5612(5)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    290.73(10)
_cell_measurement_theta_max      72.6890
_cell_measurement_theta_min      4.3890
_cell_volume                     4021.67(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.73(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -91.00  -3.00   1.00    2.94    --  -37.03 126.00 -90.00   88
  2  ω   -104.00 -20.00   1.00    2.94    --  -37.03 -57.00  30.00   84
  3  ω      1.00  76.00   1.00    2.94    --   37.03 -99.00  30.00   75
  4  ω     24.00  91.00   1.00    2.94    --   37.03-126.00 -30.00   67
  5  ω    -30.00  54.00   1.00    2.94    --   37.03 -57.00 -90.00   84
  6  ω     24.00  91.00   1.00    2.94    --   37.03-126.00-150.00   67
  7  ω     41.00 109.00   1.00   15.00    --  110.47 -95.00-180.00   68
  8  ω     41.00 109.00   1.00   15.00    --  110.47 -95.00   0.00   68
  9  ω     42.00 128.00   1.00   15.00    --  110.47 -45.00   0.00   86
 10  ω     41.00 116.00   1.00   15.00    --  110.47-112.00 -30.00   75
 11  ω     40.00 149.00   1.00   15.00    --  110.47 -15.00   0.00  109
 12  ω   -105.00 -10.00   1.00    2.94    --  -37.03 -77.00-180.00   95
 13  ω    -66.00  34.00   1.00    2.94    --  -37.03  19.00-150.00  100
 14  ω   -106.00 -66.00   1.00    2.94    --  -37.03 -38.00  60.00   40
 15  ω   -104.00 -20.00   1.00    2.94    --  -37.03 -57.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1389424000
_diffrn_orient_matrix_UB_12      -0.1072190000
_diffrn_orient_matrix_UB_13      0.0141380000
_diffrn_orient_matrix_UB_21      -0.0397804000
_diffrn_orient_matrix_UB_22      0.1074987000
_diffrn_orient_matrix_UB_23      0.0052850000
_diffrn_orient_matrix_UB_31      -0.0518043000
_diffrn_orient_matrix_UB_32      -0.0225748000
_diffrn_orient_matrix_UB_33      -0.0419204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            19974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.040
_diffrn_reflns_theta_min         3.837
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 1590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0548
_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)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                4662
_reflns_number_total             5265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-511-119767.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        4021.67(15)
_cod_database_code               1564151
_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   0.812
_shelx_estimated_absorpt_t_min   0.670
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C4(H4), C19(H19), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C18(H18), C16(H16), C22(H22), C7(H7), C15(H15), C11(H11),
 C10(H10), C14(H14), C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Zn1 Zn 0.47889(7) 0.53585(7) 0.44512(2) 0.02702(19) Uani 1 1 d . . . . .
S1 S 0.52318(13) 0.74377(14) 0.51601(3) 0.0259(3) Uani 1 1 d . . . . .
O1 O 0.4737(4) 0.6194(4) 0.53876(9) 0.0290(8) Uani 1 1 d . . . . .
O2 O 0.6444(4) 0.8591(4) 0.53008(9) 0.0315(9) Uani 1 1 d . . . . .
N2 N 0.5963(5) 0.6914(5) 0.40100(12) 0.0299(10) Uani 1 1 d . . . . .
N1 N 0.5341(5) 0.7080(5) 0.47279(12) 0.0297(10) Uani 1 1 d . . . . .
C17 C 0.1683(7) 0.6127(8) 0.39304(16) 0.0460(17) Uani 1 1 d . . . . .
H17 H 0.097480 0.530714 0.385533 0.055 Uiso 1 1 calc R . . . .
C5 C 0.3979(6) 0.7893(5) 0.51948(12) 0.0265(11) Uani 1 1 d . . . . .
C3 C 0.7129(6) 0.7846(6) 0.42611(14) 0.0303(12) Uani 1 1 d . . . . .
H3A H 0.784560 0.858169 0.412190 0.036 Uiso 1 1 calc R . . . .
H3B H 0.746392 0.740144 0.442609 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6161(6) 0.8197(5) 0.44643(13) 0.0304(12) Uani 1 1 d . . . . .
H4 H 0.652924 0.910231 0.456640 0.036 Uiso 1 1 calc R . . . .
C1 C 0.3158(5) 0.3617(6) 0.43784(15) 0.0343(12) Uani 1 1 d . . . . .
H1A H 0.243571 0.363691 0.451417 0.041 Uiso 1 1 calc R . . . .
H1B H 0.293712 0.351101 0.410522 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4319(6) 0.9141(6) 0.53433(17) 0.0389(13) Uani 1 1 d . . . . .
H6 H 0.516875 0.969312 0.544166 0.047 Uiso 1 1 calc R . . . .
C18 C 0.2962(6) 0.6328(7) 0.39401(14) 0.0380(13) Uani 1 1 d . . . . .
H18 H 0.310442 0.562901 0.387731 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1461(7) 0.7174(8) 0.40349(16) 0.0469(17) Uani 1 1 d . . . . .
H16 H 0.060004 0.704006 0.403772 0.056 Uiso 1 1 calc R . . . .
C19 C 0.6390(6) 0.6770(6) 0.36145(14) 0.0357(13) Uani 1 1 d . . . . .
H19 H 0.702010 0.766317 0.351786 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2108(7) 0.8734(7) 0.52038(15) 0.0386(15) Uani 1 1 d . . . . .
C12 C 0.5459(6) 0.7894(6) 0.40637(14) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.598201 0.866066 0.389467 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5131(7) 0.6926(7) 0.30542(15) 0.0403(15) Uani 1 1 d . . . . .
H22 H 0.577333 0.782379 0.303831 0.048 Uiso 1 1 calc R . . . .
C21 C 0.5229(7) 0.6138(6) 0.33367(14) 0.0353(13) Uani 1 1 d . . . . .
C13 C 0.4041(6) 0.7555(7) 0.40420(14) 0.0359(14) Uani 1 1 d . . . . .
C7 C 0.3390(7) 0.9557(7) 0.53441(19) 0.0466(16) Uani 1 1 d . . . . .
H7 H 0.362508 1.039659 0.543953 0.056 Uiso 1 1 calc R . . . .
C15 C 0.2515(7) 0.8386(8) 0.41321(18) 0.0479(17) Uani 1 1 d . . . . .
H15 H 0.236890 0.908217 0.419554 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2703(6) 0.7057(7) 0.50592(15) 0.0371(13) Uani 1 1 d . . . . .
H11 H 0.246101 0.621261 0.496630 0.044 Uiso 1 1 calc R . . . .
C2 C 0.3211(7) 0.2393(6) 0.45135(17) 0.0445(15) Uani 1 1 d . . . . .
H2A H 0.385049 0.229641 0.436131 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.234839 0.161490 0.448316 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.346635 0.249495 0.478099 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.1778(6) 0.7506(7) 0.50643(15) 0.0388(14) Uani 1 1 d . . . . .
H10 H 0.092238 0.695295 0.497032 0.047 Uiso 1 1 calc R . . . .
C20 C 0.7131(7) 0.5989(7) 0.36493(16) 0.0430(16) Uani 1 1 d . . . . .
H20A H 0.792394 0.649140 0.380048 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.736752 0.583611 0.339597 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.656583 0.514969 0.377326 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.3801(7) 0.8593(7) 0.41375(17) 0.0433(15) Uani 1 1 d . . . . .
H14 H 0.450863 0.942386 0.420492 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4069(8) 0.6383(8) 0.27913(17) 0.0496(17) Uani 1 1 d . . . . .
H23 H 0.400847 0.691366 0.259958 0.059 Uiso 1 1 calc R . . . .
C24 C 0.3121(8) 0.5064(8) 0.28193(18) 0.0518(19) Uani 1 1 d . . . . .
H24 H 0.239429 0.470692 0.265249 0.062 Uiso 1 1 calc R . . . .
C25 C 0.3237(7) 0.4256(7) 0.30951(19) 0.0488(18) Uani 1 1 d . . . . .
H25 H 0.260848 0.335332 0.310589 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4293(7) 0.4799(7) 0.33545(16) 0.0402(15) Uani 1 1 d . . . . .
H26 H 0.436863 0.426119 0.354042 0.048 Uiso 1 1 calc R . . . .
C9 C 0.1138(8) 0.9253(9) 0.5206(2) 0.0569(19) Uani 1 1 d . . . . .
H9A H 0.076052 0.914503 0.546016 0.085 Uiso 1 1 calc GR . . . .
H9B H 0.044016 0.876303 0.502249 0.085 Uiso 1 1 calc GR . . . .
H9C H 0.159998 1.018031 0.513818 0.085 Uiso 1 1 calc GR . . . .
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'
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'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 N2 100.86(16) 4_556 .
N1 Zn1 O1 106.88(17) . 4_556
N1 Zn1 N2 76.11(18) . .
C1 Zn1 O1 100.9(2) . 4_556
C1 Zn1 N2 128.68(19) . .
C1 Zn1 N1 138.0(2) . .
O1 S1 N1 106.9(2) . .
O1 S1 C5 106.0(2) . .
O2 S1 O1 116.2(2) . .
O2 S1 N1 113.1(2) . .
O2 S1 C5 105.1(3) . .
N1 S1 C5 109.1(2) . .
S1 O1 Zn1 139.3(2) . 4_556
C3 N2 Zn1 98.7(3) . .
C3 N2 C12 86.3(4) . .
C19 N2 Zn1 129.7(4) . .
C19 N2 C3 112.2(4) . .
C19 N2 C12 117.8(4) . .
C12 N2 Zn1 102.2(3) . .
S1 N1 Zn1 133.4(3) . .
C4 N1 Zn1 108.9(3) . .
C4 N1 S1 117.2(4) . .
C18 C17 H17 120.3 . .
C18 C17 C16 119.5(7) . .
C16 C17 H17 120.3 . .
C6 C5 S1 118.9(5) . .
C11 C5 S1 121.0(4) . .
C11 C5 C6 120.0(5) . .
N2 C3 H3A 114.2 . .
N2 C3 H3B 114.2 . .
N2 C3 C4 86.7(4) . .
H3A C3 H3B 111.4 . .
C4 C3 H3A 114.2 . .
C4 C3 H3B 114.2 . .
N1 C4 C3 106.5(4) . .
N1 C4 H4 117.5 . .
N1 C4 C12 108.5(4) . .
C3 C4 H4 117.5 . .
C3 C4 C12 84.4(4) . .
C12 C4 H4 117.5 . .
Zn1 C1 H1A 108.1 . .
Zn1 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C2 C1 Zn1 116.7(4) . .
C2 C1 H1A 108.1 . .
C2 C1 H1B 108.1 . .
C5 C6 H6 120.1 . .
C7 C6 C5 119.8(6) . .
C7 C6 H6 120.1 . .
C17 C18 H18 119.3 . .
C17 C18 C13 121.3(7) . .
C13 C18 H18 119.3 . .
C17 C16 H16 120.2 . .
C15 C16 C17 119.6(7) . .
C15 C16 H16 120.2 . .
N2 C19 H19 108.0 . .
N2 C19 C21 111.9(5) . .
N2 C19 C20 108.0(4) . .
C21 C19 H19 108.0 . .
C21 C19 C20 112.9(5) . .
C20 C19 H19 108.0 . .
C7 C8 C9 118.4(6) . .
C10 C8 C7 118.9(6) . .
C10 C8 C9 122.7(6) . .
N2 C12 C4 85.7(4) . .
N2 C12 H12 108.0 . .
C4 C12 H12 108.0 . .
C13 C12 N2 125.5(5) . .
C13 C12 C4 119.2(4) . .
C13 C12 H12 108.0 . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.4(7) . .
C23 C22 H22 119.8 . .
C22 C21 C19 118.5(6) . .
C26 C21 C19 121.8(5) . .
C26 C21 C22 119.8(6) . .
C18 C13 C12 126.3(6) . .
C18 C13 C14 118.3(6) . .
C14 C13 C12 115.3(6) . .
C6 C7 C8 120.8(6) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C16 C15 H15 119.6 . .
C16 C15 C14 120.9(7) . .
C14 C15 H15 119.6 . .
C5 C11 H11 120.6 . .
C5 C11 C10 118.8(6) . .
C10 C11 H11 120.6 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C8 C10 C11 121.5(6) . .
C8 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C13 C14 H14 119.8 . .
C15 C14 C13 120.4(7) . .
C15 C14 H14 119.8 . .
C22 C23 H23 120.3 . .
C24 C23 C22 119.4(6) . .
C24 C23 H23 120.3 . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.5(7) . .
C25 C24 H24 119.8 . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.8(7) . .
C26 C25 H25 120.1 . .
C21 C26 C25 120.0(6) . .
C21 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.158(4) 4_556
Zn1 N2 2.230(5) .
Zn1 N1 2.007(5) .
Zn1 C1 1.974(6) .
S1 O1 1.483(4) .
S1 O2 1.456(4) .
S1 N1 1.572(4) .
S1 C5 1.780(6) .
N2 C3 1.512(7) .
N2 C19 1.491(6) .
N2 C12 1.526(7) .
N1 C4 1.476(6) .
C17 H17 0.9300 .
C17 C18 1.381(9) .
C17 C16 1.408(10) .
C5 C6 1.394(8) .
C5 C11 1.383(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.541(7) .
C4 H4 0.9800 .
C4 C12 1.554(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.524(9) .
C6 H6 0.9300 .
C6 C7 1.382(9) .
C18 H18 0.9300 .
C18 C13 1.389(9) .
C16 H16 0.9300 .
C16 C15 1.365(10) .
C19 H19 0.9800 .
C19 C21 1.511(8) .
C19 C20 1.534(8) .
C8 C7 1.392(10) .
C8 C10 1.364(9) .
C8 C9 1.517(9) .
C12 H12 0.9800 .
C12 C13 1.489(8) .
C22 H22 0.9300 .
C22 C21 1.381(8) .
C22 C23 1.401(9) .
C21 C26 1.380(9) .
C13 C14 1.403(9) .
C7 H7 0.9300 .
C15 H15 0.9300 .
C15 C14 1.387(9) .
C11 H11 0.9300 .
C11 C10 1.407(8) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C10 H10 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C14 H14 0.9300 .
C23 H23 0.9300 .
C23 C24 1.369(11) .
C24 H24 0.9300 .
C24 C25 1.389(10) .
C25 H25 0.9300 .
C25 C26 1.388(9) .
C26 H26 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
