#------------------------------------------------------------------------------
#$Date: 2025-12-05 00:00:39 +0100 (Fri 05 de Dec de 2025) $
#$Revision: 304033 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/52/7135297.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_7135297
loop_
_publ_author_name
'Shoji, Taku'
'Ariga, Yukino'
'Ito, Daichi'
'Ito, Fuyuki'
'Hamasaki, Atom'
'Mori, Shigeki'
'Okujima, Tetsuo'
'Sekiguchi, Ryuta'
'Ito, Shunji'
_publ_section_title
;
 Azulenes exhibiting solid-state fluorescence: synthesis and photophysics
 of 2-aryl-6-pyrrolidinylazulenes.
;
_journal_issue                   98
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              19481
_journal_page_last               19484
_journal_paper_doi               10.1039/d5cc05926g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C26 H21 N S, 0.25(C H Cl3)'
_chemical_formula_sum            'C26.25 H21.25 Cl0.75 N S'
_chemical_formula_weight         409.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-31 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.038(3)
_cell_angle_beta                 95.116(3)
_cell_angle_gamma                97.429(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4521(4)
_cell_length_b                   14.7452(6)
_cell_length_c                   14.7989(5)
_cell_measurement_reflns_used    20798
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.8480
_cell_measurement_theta_min      1.7790
_cell_volume                     1993.62(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00  90.00  360
  3  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00 180.00  360
  4  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00 270.00  360
;
_diffrn_measurement_device       'AFC11 SATURN724+ Right'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0467053000
_diffrn_orient_matrix_UB_12      0.0177910000
_diffrn_orient_matrix_UB_13      -0.0295343000
_diffrn_orient_matrix_UB_21      -0.0341084000
_diffrn_orient_matrix_UB_22      -0.0354563000
_diffrn_orient_matrix_UB_23      -0.0378509000
_diffrn_orient_matrix_UB_31      -0.0496161000
_diffrn_orient_matrix_UB_32      0.0297226000
_diffrn_orient_matrix_UB_33      -0.0106208000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.833
_diffrn_reflns_theta_min         1.787
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11137
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0600
_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)+(0.0501P)²+1.0567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7793
_reflns_number_total             11137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05926g2.cif
_cod_data_source_block           shoji_autored
_cod_database_code               7135297
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         S1N1C26H21
_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   0.995
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C49, C149}
{C52, C152}
3. Restrained distances
 Cl1-C53 = Cl2-C53 = Cl3-C53
 1.79 with sigma of 0.02
 Cl1-Cl2 = Cl2-Cl3 = Cl3-Cl1
 2.85 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim C53: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C49) = Uanis(C149)
Uanis(C52) = Uanis(C152)
5. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C149)=Sof(H14A)=Sof(H14B)=Sof(C150)=Sof(H15A)=Sof(H15B)=Sof(C151)=
 Sof(H15C)=Sof(H15D)=Sof(C152)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C53(0.5) H53(0.5)
7.a Ternary CH refined with riding coordinates:
 C53(H53)
7.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C149(H14A,H14B),
 C150(H15A,H15B), C151(H15C,H15D), C152(H15E,H15F)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C27(H27), C29(H29), C31(H31), C32(H32),
  C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44),
 C45(H45), C46(H46)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.201
_oxdiff_exptl_absorpt_empirical_full_min 0.740
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
S1 S 0.50993(5) 0.03169(4) 0.37780(3) 0.01965(12) Uani 1 1 d . . . . .
N1 N 0.72347(18) 0.63137(12) 0.66836(12) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.5522(2) 0.25785(14) 0.42224(14) 0.0213(4) Uani 1 1 d . . . . .
H1 H 0.476574 0.215110 0.435488 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6328(2) 0.24095(14) 0.34663(14) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.7352(2) 0.32114(15) 0.35232(15) 0.0230(4) Uani 1 1 d . . . . .
H3 H 0.803478 0.328644 0.309934 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7198(2) 0.38746(15) 0.43014(15) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.8059(2) 0.47553(15) 0.45997(15) 0.0247(5) Uani 1 1 d . . . . .
H5 H 0.879400 0.488025 0.422316 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8011(2) 0.54573(15) 0.53385(16) 0.0257(5) Uani 1 1 d . . . . .
H6 H 0.872869 0.598720 0.540321 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7049(2) 0.55182(14) 0.60294(15) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.5886(2) 0.48083(14) 0.60765(14) 0.0218(4) Uani 1 1 d . . . . .
H8 H 0.532123 0.496279 0.656747 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5465(2) 0.39401(14) 0.55216(14) 0.0219(4) Uani 1 1 d . . . . .
H9 H 0.465380 0.359004 0.569437 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6018(2) 0.34809(14) 0.47478(14) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.6145(2) 0.15915(15) 0.27041(14) 0.0220(4) Uani 1 1 d . . . . .
C12 C 0.6546(3) 0.16983(17) 0.18368(15) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.692234 0.230384 0.175822 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6413(3) 0.09540(19) 0.10910(16) 0.0432(7) Uani 1 1 d . . . . .
H13 H 0.670010 0.105879 0.051600 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5868(3) 0.00619(18) 0.11702(16) 0.0412(7) Uani 1 1 d . . . . .
H14 H 0.577833 -0.044525 0.065441 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5453(2) -0.00850(16) 0.20155(14) 0.0263(5) Uani 1 1 d . . . . .
C16 C 0.4880(2) -0.09612(15) 0.22458(14) 0.0249(5) Uani 1 1 d . . . . .
C17 C 0.4552(3) -0.18451(17) 0.16798(16) 0.0331(5) Uani 1 1 d . . . . .
H17 H 0.474132 -0.193812 0.105146 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3952(2) -0.25890(16) 0.20320(16) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.372311 -0.319268 0.164275 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3678(2) -0.24602(15) 0.29545(15) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.325204 -0.297638 0.318502 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4019(2) -0.15921(15) 0.35383(15) 0.0222(4) Uani 1 1 d . . . . .
H20 H 0.384089 -0.150642 0.416851 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4630(2) -0.08450(14) 0.31792(14) 0.0195(4) Uani 1 1 d . . . . .
C22 C 0.5593(2) 0.06748(14) 0.27705(14) 0.0206(4) Uani 1 1 d . . . . .
C23 C 0.8285(2) 0.71424(15) 0.66738(17) 0.0305(5) Uani 1 1 d . . . . .
H23A H 0.820915 0.731348 0.605808 0.037 Uiso 1 1 calc R U . . .
H23B H 0.927807 0.703035 0.683383 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7867(3) 0.79014(16) 0.74096(16) 0.0323(5) Uani 1 1 d . . . . .
H24A H 0.871878 0.835739 0.771135 0.039 Uiso 1 1 calc R U . . .
H24B H 0.715092 0.823709 0.713755 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7230(3) 0.73661(15) 0.80954(16) 0.0312(5) Uani 1 1 d . . . . .
H25A H 0.657399 0.772218 0.845508 0.037 Uiso 1 1 calc R U . . .
H25B H 0.799466 0.722974 0.853000 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6415(2) 0.64694(15) 0.74809(15) 0.0246(5) Uani 1 1 d . . . . .
H26A H 0.639471 0.594242 0.780795 0.030 Uiso 1 1 calc R U . . .
H26B H 0.541659 0.654674 0.728460 0.030 Uiso 1 1 calc R U . . .
S2 S 0.87455(5) 0.46836(4) 0.82773(3) 0.02117(12) Uani 1 1 d . . . . .
N2 N 1.01548(18) 0.02666(12) 0.36733(11) 0.0213(4) Uani 1 1 d . . . . .
C27 C 1.2305(2) 0.33537(15) 0.68923(14) 0.0227(4) Uani 1 1 d . . . . .
H27 H 1.325511 0.340490 0.718685 0.027 Uiso 1 1 calc R U . . .
C28 C 1.1322(2) 0.39728(14) 0.71436(14) 0.0207(4) Uani 1 1 d . . . . .
C29 C 1.0035(2) 0.36550(14) 0.65399(14) 0.0210(4) Uani 1 1 d . . . . .
H29 H 0.919136 0.394237 0.655676 0.025 Uiso 1 1 calc R U . . .
C30 C 1.0206(2) 0.28479(14) 0.59136(13) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.9171(2) 0.23216(14) 0.52115(14) 0.0206(4) Uani 1 1 d . . . . .
H31 H 0.828116 0.255461 0.517241 0.025 Uiso 1 1 calc R U . . .
C32 C 0.9224(2) 0.15210(14) 0.45659(14) 0.0213(4) Uani 1 1 d . . . . .
H32 H 0.836085 0.128478 0.416340 0.026 Uiso 1 1 calc R U . . .
C33 C 1.0369(2) 0.09928(14) 0.44076(14) 0.0202(4) Uani 1 1 d . . . . .
C34 C 1.1731(2) 0.11760(15) 0.49646(14) 0.0226(4) Uani 1 1 d . . . . .
H34 H 1.236244 0.073683 0.479655 0.027 Uiso 1 1 calc R U . . .
C35 C 1.2266(2) 0.18908(15) 0.57064(14) 0.0225(4) Uani 1 1 d . . . . .
H35 H 1.320953 0.186240 0.596888 0.027 Uiso 1 1 calc R U . . .
C36 C 1.1660(2) 0.26529(14) 0.61414(13) 0.0203(4) Uani 1 1 d . . . . .
C37 C 1.1626(2) 0.48027(14) 0.78963(14) 0.0209(4) Uani 1 1 d . . . . .
C38 C 1.3026(2) 0.52810(15) 0.81507(15) 0.0247(5) Uani 1 1 d . . . . .
H38 H 1.377181 0.507163 0.781277 0.030 Uiso 1 1 calc R U . . .
C39 C 1.3365(2) 0.60515(15) 0.88803(15) 0.0274(5) Uani 1 1 d . . . . .
H39 H 1.432886 0.635899 0.902551 0.033 Uiso 1 1 calc R U . . .
C40 C 1.2320(2) 0.63748(14) 0.93957(15) 0.0264(5) Uani 1 1 d . . . . .
H40 H 1.256011 0.689837 0.989655 0.032 Uiso 1 1 calc R U . . .
C41 C 1.0901(2) 0.59227(14) 0.91721(14) 0.0218(4) Uani 1 1 d . . . . .
C42 C 0.9657(2) 0.61202(14) 0.96408(14) 0.0221(4) Uani 1 1 d . . . . .
C43 C 0.9557(3) 0.68075(15) 1.04201(15) 0.0278(5) Uani 1 1 d . . . . .
H43 H 1.038411 0.723311 1.071368 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8260(3) 0.68632(16) 1.07572(16) 0.0314(5) Uani 1 1 d . . . . .
H44 H 0.819505 0.732922 1.128639 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7031(3) 0.62440(15) 1.03333(15) 0.0296(5) Uani 1 1 d . . . . .
H45 H 0.613948 0.629803 1.057333 0.035 Uiso 1 1 calc R U . . .
C46 C 0.7099(2) 0.55541(14) 0.95687(14) 0.0243(5) Uani 1 1 d . . . . .
H46 H 0.626546 0.513077 0.928217 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8411(2) 0.54931(14) 0.92287(14) 0.0213(4) Uani 1 1 d . . . . .
C48 C 1.0572(2) 0.51564(14) 0.84191(14) 0.0203(4) Uani 1 1 d . . . . .
C49 C 1.1223(2) -0.03392(15) 0.34005(15) 0.0263(5) Uani 0.737(12) 1 d . . P A 1
H49A H 1.159229 -0.059796 0.392950 0.032 Uiso 0.737(12) 1 calc R U P A 1
H49B H 1.204083 0.001197 0.317838 0.032 Uiso 0.737(12) 1 calc R U P A 1
C50 C 1.0427(4) -0.1118(3) 0.2623(3) 0.0258(9) Uani 0.737(12) 1 d . . P A 1
H50A H 0.995640 -0.164372 0.286964 0.031 Uiso 0.737(12) 1 calc R U P A 1
H50B H 1.107821 -0.135401 0.217525 0.031 Uiso 0.737(12) 1 calc R U P A 1
C51 C 0.9314(5) -0.0608(4) 0.2181(3) 0.0277(10) Uani 0.737(12) 1 d . . P A 1
H51A H 0.974830 -0.024182 0.175389 0.033 Uiso 0.737(12) 1 calc R U P A 1
H51B H 0.848487 -0.105788 0.183459 0.033 Uiso 0.737(12) 1 calc R U P A 1
C52 C 0.8856(2) 0.00307(15) 0.30040(14) 0.0242(5) Uani 0.737(12) 1 d . . P A 1
H52A H 0.855931 0.059803 0.282572 0.029 Uiso 0.737(12) 1 calc R U P A 1
H52B H 0.805251 -0.029679 0.326012 0.029 Uiso 0.737(12) 1 calc R U P A 1
C149 C 1.1223(2) -0.03392(15) 0.34005(15) 0.0263(5) Uani 0.263(12) 1 d . . P A 2
H14A H 1.127013 -0.081600 0.378660 0.032 Uiso 0.263(12) 1 calc R U P A 2
H14B H 1.218985 0.002655 0.343886 0.032 Uiso 0.263(12) 1 calc R U P A 2
C150 C 1.0607(13) -0.0794(10) 0.2372(9) 0.028(3) Uani 0.263(12) 1 d . . P A 2
H15A H 1.091178 -0.038346 0.194608 0.033 Uiso 0.263(12) 1 calc R U P A 2
H15B H 1.092192 -0.140874 0.217546 0.033 Uiso 0.263(12) 1 calc R U P A 2
C151 C 0.9046(16) -0.0895(10) 0.2397(11) 0.032(3) Uani 0.263(12) 1 d . . P A 2
H15C H 0.870351 -0.142939 0.267611 0.038 Uiso 0.263(12) 1 calc R U P A 2
H15D H 0.852872 -0.097976 0.176782 0.038 Uiso 0.263(12) 1 calc R U P A 2
C152 C 0.8856(2) 0.00307(15) 0.30040(14) 0.0242(5) Uani 0.263(12) 1 d . . P A 2
H15E H 0.878740 0.051739 0.263159 0.029 Uiso 0.263(12) 1 calc R U P A 2
H15F H 0.798244 -0.004035 0.332210 0.029 Uiso 0.263(12) 1 calc R U P A 2
Cl1 Cl 0.75674(13) -0.00938(9) 0.90359(8) 0.0363(3) Uani 0.5 1 d D U P B -3
Cl2 Cl 0.9935(5) -0.1053(3) 0.9781(3) 0.0699(13) Uani 0.5 1 d D U P B -3
Cl3 Cl 1.0011(3) 0.0944(3) 1.0262(3) 0.0446(8) Uani 0.5 1 d D U P B -3
C53 C 0.8886(5) -0.0029(3) 0.9968(3) 0.0348(11) Uani 0.5 1 d D U P B -3
H53 H 0.836209 -0.008239 1.051830 0.042 Uiso 0.5 1 calc R U P B -3
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'
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
C21 S1 C22 91.45(10) . . ?
C7 N1 C23 123.74(18) . . ?
C7 N1 C26 124.73(17) . . ?
C26 N1 C23 111.53(17) . . ?
C2 C1 H1 125.5 . . ?
C10 C1 H1 125.5 . . ?
C10 C1 C2 108.98(18) . . ?
C1 C2 C3 107.88(19) . . ?
C1 C2 C11 128.68(18) . . ?
C3 C2 C11 123.36(19) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 C2 108.92(18) . . ?
C4 C3 H3 125.5 . . ?
C3 C4 C5 125.32(19) . . ?
C3 C4 C10 107.56(18) . . ?
C5 C4 C10 127.1(2) . . ?
C4 C5 H5 114.7 . . ?
C6 C5 C4 130.7(2) . . ?
C6 C5 H5 114.7 . . ?
C5 C6 H6 115.1 . . ?
C5 C6 C7 129.88(19) . . ?
C7 C6 H6 115.1 . . ?
N1 C7 C6 117.44(18) . . ?
N1 C7 C8 117.40(19) . . ?
C6 C7 C8 125.2(2) . . ?
C7 C8 H8 115.1 . . ?
C9 C8 C7 129.9(2) . . ?
C9 C8 H8 115.1 . . ?
C8 C9 H9 114.4 . . ?
C8 C9 C10 131.26(19) . . ?
C10 C9 H9 114.4 . . ?
C1 C10 C4 106.64(18) . . ?
C9 C10 C1 127.44(18) . . ?
C9 C10 C4 125.86(19) . . ?
C12 C11 C2 119.49(19) . . ?
C12 C11 C22 115.7(2) . . ?
C22 C11 C2 124.77(18) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 127.8(2) . . ?
C14 C15 C22 119.6(2) . . ?
C22 C15 C16 112.64(18) . . ?
C17 C16 C15 129.1(2) . . ?
C17 C16 C21 119.1(2) . . ?
C21 C16 C15 111.77(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.3(2) . . ?
C21 C20 H20 120.8 . . ?
C16 C21 S1 112.40(15) . . ?
C20 C21 S1 126.25(16) . . ?
C20 C21 C16 121.30(19) . . ?
C11 C22 S1 126.03(16) . . ?
C15 C22 S1 111.68(15) . . ?
C15 C22 C11 122.20(18) . . ?
N1 C23 H23A 111.0 . . ?
N1 C23 H23B 111.0 . . ?
N1 C23 C24 103.66(18) . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 C23 103.69(18) . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C24 C25 C26 103.58(18) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
N1 C26 C25 103.79(17) . . ?
N1 C26 H26A 111.0 . . ?
N1 C26 H26B 111.0 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C47 S2 C48 91.93(10) . . ?
C33 N2 C49 124.74(17) . . ?
C33 N2 C52 123.91(17) . . ?
C33 N2 C149 124.74(17) . . ?
C33 N2 C152 123.91(17) . . ?
C49 N2 C52 111.19(16) . . ?
C149 N2 C152 111.19(16) . . ?
C28 C27 H27 125.4 . . ?
C36 C27 H27 125.4 . . ?
C36 C27 C28 109.21(18) . . ?
C27 C28 C29 107.94(18) . . ?
C27 C28 C37 124.79(18) . . ?
C29 C28 C37 127.26(19) . . ?
C28 C29 H29 125.6 . . ?
C30 C29 C28 108.79(18) . . ?
C30 C29 H29 125.6 . . ?
C29 C30 C36 107.18(17) . . ?
C31 C30 C29 126.18(19) . . ?
C31 C30 C36 126.64(19) . . ?
C30 C31 H31 114.6 . . ?
C32 C31 C30 130.84(19) . . ?
C32 C31 H31 114.6 . . ?
C31 C32 H32 114.9 . . ?
C31 C32 C33 130.17(19) . . ?
C33 C32 H32 114.9 . . ?
N2 C33 C32 117.55(18) . . ?
N2 C33 C34 117.58(18) . . ?
C32 C33 C34 124.87(19) . . ?
C33 C34 H34 115.1 . . ?
C35 C34 C33 129.9(2) . . ?
C35 C34 H34 115.1 . . ?
C34 C35 H35 114.4 . . ?
C34 C35 C36 131.16(19) . . ?
C36 C35 H35 114.4 . . ?
C27 C36 C30 106.88(18) . . ?
C27 C36 C35 126.81(19) . . ?
C35 C36 C30 126.28(18) . . ?
C38 C37 C28 120.67(19) . . ?
C38 C37 C48 115.81(19) . . ?
C48 C37 C28 123.51(18) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(2) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 128.27(19) . . ?
C40 C41 C48 119.2(2) . . ?
C48 C41 C42 112.50(18) . . ?
C43 C42 C41 129.5(2) . . ?
C43 C42 C47 118.6(2) . . ?
C47 C42 C41 111.87(18) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(2) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.6(2) . . ?
C47 C46 H46 120.7 . . ?
C42 C47 S2 112.14(16) . . ?
C46 C47 S2 126.37(16) . . ?
C46 C47 C42 121.5(2) . . ?
C37 C48 S2 125.83(15) . . ?
C37 C48 C41 122.53(18) . . ?
C41 C48 S2 111.55(16) . . ?
N2 C49 H49A 110.7 . . ?
N2 C49 H49B 110.7 . . ?
N2 C49 C50 105.1(2) . . ?
H49A C49 H49B 108.8 . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C49 C50 C51 101.5(4) . . ?
H50A C50 H50B 109.3 . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C52 C51 C50 104.0(3) . . ?
C52 C51 H51A 111.0 . . ?
C52 C51 H51B 111.0 . . ?
N2 C52 C51 103.4(2) . . ?
N2 C52 H52A 111.1 . . ?
N2 C52 H52B 111.1 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.0 . . ?
N2 C149 H14A 111.5 . . ?
N2 C149 H14B 111.5 . . ?
N2 C149 C150 101.3(4) . . ?
H14A C149 H14B 109.3 . . ?
C150 C149 H14A 111.5 . . ?
C150 C149 H14B 111.5 . . ?
C149 C150 H15A 111.1 . . ?
C149 C150 H15B 111.1 . . ?
H15A C150 H15B 109.1 . . ?
C151 C150 C149 103.3(10) . . ?
C151 C150 H15A 111.1 . . ?
C151 C150 H15B 111.1 . . ?
C150 C151 H15C 111.3 . . ?
C150 C151 H15D 111.3 . . ?
C150 C151 C152 102.6(10) . . ?
H15C C151 H15D 109.2 . . ?
C152 C151 H15C 111.3 . . ?
C152 C151 H15D 111.3 . . ?
N2 C152 C151 103.8(6) . . ?
N2 C152 H15E 111.0 . . ?
N2 C152 H15F 111.0 . . ?
C151 C152 H15E 111.0 . . ?
C151 C152 H15F 111.0 . . ?
H15E C152 H15F 109.0 . . ?
Cl1 C53 Cl2 112.0(3) . . ?
Cl1 C53 H53 106.4 . . ?
Cl2 C53 H53 106.4 . . ?
Cl3 C53 Cl1 115.9(3) . . ?
Cl3 C53 Cl2 109.2(3) . . ?
Cl3 C53 H53 106.4 . . ?
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
S1 C21 1.752(2) . ?
S1 C22 1.755(2) . ?
N1 C7 1.351(3) . ?
N1 C23 1.475(3) . ?
N1 C26 1.466(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.410(3) . ?
C1 C10 1.404(3) . ?
C2 C3 1.412(3) . ?
C2 C11 1.465(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 C5 1.409(3) . ?
C4 C10 1.459(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.426(3) . ?
C7 C8 1.432(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C11 C12 1.401(3) . ?
C11 C22 1.409(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 C16 1.449(3) . ?
C15 C22 1.406(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
S2 C47 1.744(2) . ?
S2 C48 1.755(2) . ?
N2 C33 1.352(3) . ?
N2 C49 1.466(3) . ?
N2 C52 1.466(3) . ?
N2 C149 1.466(3) . ?
N2 C152 1.466(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(3) . ?
C27 C36 1.397(3) . ?
C28 C29 1.413(3) . ?
C28 C37 1.466(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(3) . ?
C30 C31 1.397(3) . ?
C30 C36 1.464(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.423(3) . ?
C33 C34 1.430(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(3) . ?
C37 C38 1.400(3) . ?
C37 C48 1.407(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(3) . ?
C41 C42 1.451(3) . ?
C41 C48 1.407(3) . ?
C42 C43 1.401(3) . ?
C42 C47 1.410(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.525(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.539(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.523(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C149 H14A 0.9900 . ?
C149 H14B 0.9900 . ?
C149 C150 1.567(11) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.47(2) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.524(14) . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
Cl1 C53 1.754(5) . ?
Cl2 C53 1.902(6) . ?
Cl3 C53 1.631(6) . ?
C53 H53 1.0000 . ?
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
N1 C7 C8 C9 -179.0(2) . . . . ?
N1 C23 C24 C25 29.8(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C11 C12 150.7(2) . . . . ?
C1 C2 C11 C22 -29.8(3) . . . . ?
C2 C1 C10 C4 -1.0(2) . . . . ?
C2 C1 C10 C9 176.28(19) . . . . ?
C2 C3 C4 C5 178.16(19) . . . . ?
C2 C3 C4 C10 -0.7(2) . . . . ?
C2 C11 C12 C13 179.4(2) . . . . ?
C2 C11 C22 S1 -3.3(3) . . . . ?
C2 C11 C22 C15 -179.46(19) . . . . ?
C3 C2 C11 C12 -25.5(3) . . . . ?
C3 C2 C11 C22 154.0(2) . . . . ?
C3 C4 C5 C6 179.7(2) . . . . ?
C3 C4 C10 C1 1.1(2) . . . . ?
C3 C4 C10 C9 -176.28(19) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C4 C10 C1 -177.8(2) . . . . ?
C5 C4 C10 C9 4.8(3) . . . . ?
C5 C6 C7 N1 -178.9(2) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 2.0(4) . . . . ?
C7 N1 C23 C24 168.22(18) . . . . ?
C7 N1 C26 C25 168.60(19) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C1 179.3(2) . . . . ?
C8 C9 C10 C4 -3.9(4) . . . . ?
C10 C1 C2 C3 0.6(2) . . . . ?
C10 C1 C2 C11 -176.07(19) . . . . ?
C10 C4 C5 C6 -1.6(4) . . . . ?
C11 C2 C3 C4 177.00(18) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C11 C22 S1 176.23(16) . . . . ?
C12 C11 C22 C15 0.0(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 -179.1(2) . . . . ?
C13 C14 C15 C22 0.1(4) . . . . ?
C14 C15 C16 C17 -3.0(4) . . . . ?
C14 C15 C16 C21 177.9(2) . . . . ?
C14 C15 C22 S1 -176.72(19) . . . . ?
C14 C15 C22 C11 0.0(3) . . . . ?
C15 C16 C17 C18 -177.2(2) . . . . ?
C15 C16 C21 S1 -0.5(2) . . . . ?
C15 C16 C21 C20 177.12(18) . . . . ?
C16 C15 C22 S1 2.6(2) . . . . ?
C16 C15 C22 C11 179.25(18) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C16 C21 S1 -179.67(17) . . . . ?
C17 C16 C21 C20 -2.1(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 S1 178.09(16) . . . . ?
C19 C20 C21 C16 0.8(3) . . . . ?
C21 S1 C22 C11 -178.92(18) . . . . ?
C21 S1 C22 C15 -2.40(16) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
C22 S1 C21 C16 1.63(16) . . . . ?
C22 S1 C21 C20 -175.82(18) . . . . ?
C22 C11 C12 C13 -0.1(3) . . . . ?
C22 C15 C16 C17 177.7(2) . . . . ?
C22 C15 C16 C21 -1.4(3) . . . . ?
C23 N1 C7 C6 5.5(3) . . . . ?
C23 N1 C7 C8 -173.58(19) . . . . ?
C23 N1 C26 C25 -12.1(2) . . . . ?
C23 C24 C25 C26 -37.5(2) . . . . ?
C24 C25 C26 N1 30.4(2) . . . . ?
C26 N1 C7 C6 -175.36(18) . . . . ?
C26 N1 C7 C8 5.6(3) . . . . ?
C26 N1 C23 C24 -11.0(2) . . . . ?
N2 C33 C34 C35 175.6(2) . . . . ?
N2 C49 C50 C51 30.5(5) . . . . ?
N2 C149 C150 C151 -35.1(13) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C27 C28 C37 C38 28.9(3) . . . . ?
C27 C28 C37 C48 -149.5(2) . . . . ?
C28 C27 C36 C30 0.2(2) . . . . ?
C28 C27 C36 C35 -177.93(19) . . . . ?
C28 C29 C30 C31 179.50(19) . . . . ?
C28 C29 C30 C36 0.3(2) . . . . ?
C28 C37 C38 C39 -177.80(19) . . . . ?
C28 C37 C48 S2 0.2(3) . . . . ?
C28 C37 C48 C41 176.35(18) . . . . ?
C29 C28 C37 C38 -150.2(2) . . . . ?
C29 C28 C37 C48 31.4(3) . . . . ?
C29 C30 C31 C32 -179.6(2) . . . . ?
C29 C30 C36 C27 -0.3(2) . . . . ?
C29 C30 C36 C35 177.80(19) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C31 C30 C36 C27 -179.46(19) . . . . ?
C31 C30 C36 C35 -1.4(3) . . . . ?
C31 C32 C33 N2 -175.2(2) . . . . ?
C31 C32 C33 C34 4.5(4) . . . . ?
C32 C33 C34 C35 -4.1(4) . . . . ?
C33 N2 C49 C50 172.9(3) . . . . ?
C33 N2 C52 C51 162.9(3) . . . . ?
C33 N2 C149 C150 -161.6(7) . . . . ?
C33 N2 C152 C151 -173.0(7) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C27 -179.2(2) . . . . ?
C34 C35 C36 C30 3.0(4) . . . . ?
C36 C27 C28 C29 0.0(2) . . . . ?
C36 C27 C28 C37 -179.20(18) . . . . ?
C36 C30 C31 C32 -0.6(3) . . . . ?
C37 C28 C29 C30 178.98(18) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C38 C37 C48 S2 -178.24(15) . . . . ?
C38 C37 C48 C41 -2.1(3) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C40 C41 C42 177.3(2) . . . . ?
C39 C40 C41 C48 -0.8(3) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C40 C41 C42 C47 -178.1(2) . . . . ?
C40 C41 C48 S2 178.85(15) . . . . ?
C40 C41 C48 C37 2.2(3) . . . . ?
C41 C42 C43 C44 -179.3(2) . . . . ?
C41 C42 C47 S2 -0.7(2) . . . . ?
C41 C42 C47 C46 179.84(18) . . . . ?
C42 C41 C48 S2 0.5(2) . . . . ?
C42 C41 C48 C37 -176.16(18) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C42 C47 S2 -179.45(15) . . . . ?
C43 C42 C47 C46 1.0(3) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 S2 -179.95(16) . . . . ?
C45 C46 C47 C42 -0.5(3) . . . . ?
C47 S2 C48 C37 175.78(18) . . . . ?
C47 S2 C48 C41 -0.72(15) . . . . ?
C47 C42 C43 C44 -0.7(3) . . . . ?
C48 S2 C47 C42 0.79(16) . . . . ?
C48 S2 C47 C46 -179.73(19) . . . . ?
C48 C37 C38 C39 0.7(3) . . . . ?
C48 C41 C42 C43 178.7(2) . . . . ?
C48 C41 C42 C47 0.1(2) . . . . ?
C49 N2 C33 C32 178.91(19) . . . . ?
C49 N2 C33 C34 -0.8(3) . . . . ?
C49 N2 C52 C51 -12.7(3) . . . . ?
C49 C50 C51 C52 -38.4(5) . . . . ?
C50 C51 C52 N2 31.7(5) . . . . ?
C52 N2 C33 C32 3.9(3) . . . . ?
C52 N2 C33 C34 -175.76(18) . . . . ?
C52 N2 C49 C50 -11.6(3) . . . . ?
C149 N2 C33 C32 178.91(19) . . . . ?
C149 N2 C33 C34 -0.8(3) . . . . ?
C149 N2 C152 C151 11.4(7) . . . . ?
C149 C150 C151 C152 42.5(16) . . . . ?
C150 C151 C152 N2 -33.7(14) . . . . ?
C152 N2 C33 C32 3.9(3) . . . . ?
C152 N2 C33 C34 -175.76(18) . . . . ?
C152 N2 C149 C150 13.9(7) . . . . ?
