#------------------------------------------------------------------------------
#$Date: 2019-11-11 16:08:32 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/49/4034998.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_4034998
loop_
_publ_author_name
'Wu, Sheng-Li'
'Gao, Xiang'
_publ_section_title
;
 Copper-Catalyzed Aerobic Oxidative Reaction of C₆₀ with
 Aliphatic Primary Amines and CS₂.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2125
_journal_page_last               2130
_journal_paper_doi               10.1021/acs.joc.7b03061
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         '2(C32.5 H4.5 N0.5 S), 2(C0.25 S0.5)'
_chemical_formula_sum            'C65.5 H9 N S3'
_chemical_formula_weight         905.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-29
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.462(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0873(8)
_cell_length_b                   13.9444(13)
_cell_length_c                   12.7124(19)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    103.3
_cell_measurement_theta_max      29.6403
_cell_measurement_theta_min      3.0314
_cell_volume                     1714.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      103.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772 -111.0000  163.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   -5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000   30.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0244360000
_diffrn_orient_matrix_UB_12      0.0426046000
_diffrn_orient_matrix_UB_13      0.0297089000
_diffrn_orient_matrix_UB_21      -0.0565728000
_diffrn_orient_matrix_UB_22      0.0257567000
_diffrn_orient_matrix_UB_23      -0.0342407000
_diffrn_orient_matrix_UB_31      -0.0396944000
_diffrn_orient_matrix_UB_32      -0.0104860000
_diffrn_orient_matrix_UB_33      0.0366159000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14234
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.8890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                2478
_reflns_number_total             3518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b03061_si_002.cif
_cod_data_source_block           exp_3270
_cod_original_formula_sum        'C65.50 H9 N S3'
_cod_database_code               4034998
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
3 '-x, -y, -z'
4 'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.23227(11) 0.2500 -0.33635(10) 0.0399(3) Uani 1 2 d S . .
S1 S 0.04064(11) 0.2500 -0.17466(9) 0.0357(3) Uani 1 2 d S . .
C15 C -0.0200(3) 0.0643(2) 0.3797(3) 0.0378(8) Uani 1 1 d . . .
C30 C -0.1616(3) 0.2005(2) 0.3376(2) 0.0303(7) Uani 1 1 d . . .
C8 C 0.3441(3) 0.0645(2) 0.2017(3) 0.0309(7) Uani 1 1 d . . .
C6 C -0.1083(3) 0.1658(2) 0.0636(2) 0.0240(6) Uani 1 1 d . . .
C3 C 0.1588(3) 0.1660(2) 0.0278(2) 0.0264(7) Uani 1 1 d . . .
C28 C -0.1802(3) 0.1985(2) 0.1394(2) 0.0229(6) Uani 1 1 d . . .
C23 C 0.2987(3) 0.1986(2) 0.0730(2) 0.0264(7) Uani 1 1 d . . .
C25 C 0.4860(3) 0.2004(2) 0.2453(2) 0.0276(7) Uani 1 1 d . . .
C31 C -0.0666(3) 0.1489(3) 0.4270(3) 0.0375(8) Uani 1 1 d . . .
C29 C -0.1718(3) 0.1482(2) 0.2373(2) 0.0271(7) Uani 1 1 d . . .
C12 C 0.1300(3) 0.0033(2) 0.2339(3) 0.0378(8) Uani 1 1 d . . .
C27 C 0.5070(3) 0.1980(2) 0.4429(2) 0.0320(7) Uani 1 1 d . . .
C5 C -0.0234(3) 0.08769(19) 0.0907(2) 0.0268(7) Uani 1 1 d . . .
C24 C 0.3907(3) 0.1482(2) 0.1569(2) 0.0278(7) Uani 1 1 d . . .
C14 C -0.0853(3) 0.0650(2) 0.2629(3) 0.0318(7) Uani 1 1 d . . .
C4 C 0.1137(3) 0.0873(2) 0.0710(2) 0.0281(7) Uani 1 1 d . . .
C26 C 0.4974(3) 0.1479(2) 0.3467(3) 0.0314(7) Uani 1 1 d . . .
C2 C 0.0673(4) 0.2500 -0.0236(3) 0.0263(9) Uani 1 2 d S . .
C22 C 0.2108(3) 0.0851(3) 0.5101(3) 0.0436(9) Uani 1 1 d . . .
C1 C -0.0834(4) 0.2500 -0.0061(3) 0.0262(9) Uani 1 2 d S . .
N1 N -0.1840(3) 0.2500 -0.1176(3) 0.0400(10) Uani 1 2 d S . .
C7 C 0.2070(3) 0.0356(2) 0.1602(3) 0.0344(8) Uani 1 1 d . . .
C10 C 0.3350(3) 0.0334(2) 0.3899(3) 0.0406(9) Uani 1 1 d . . .
C18 C 0.4296(3) 0.1664(3) 0.5166(2) 0.0390(8) Uani 1 1 d . . .
C17 C 0.3459(3) 0.0851(3) 0.4904(3) 0.0416(9) Uani 1 1 d . . .
C44 C -0.1399(4) 0.2500 -0.2080(4) 0.0339(11) Uani 1 2 d S A .
C13 C -0.0114(3) 0.03561(19) 0.1908(3) 0.0325(8) Uani 1 1 d . . .
C16 C 0.1164(3) 0.0338(2) 0.4209(3) 0.0425(9) Uani 1 1 d . . .
C19 C 0.3817(4) 0.2500 0.5622(4) 0.0413(12) Uani 1 2 d S . .
C21 C 0.1655(3) 0.1654(3) 0.5546(3) 0.0449(10) Uani 1 1 d . . .
C32 C 0.0239(3) 0.1977(3) 0.5120(3) 0.0414(9) Uani 1 1 d . . .
C9 C 0.4088(3) 0.0643(2) 0.3188(3) 0.0345(8) Uani 1 1 d . . .
C11 C 0.1924(3) 0.0018(2) 0.3463(3) 0.0411(9) Uani 1 1 d . . .
C20 C 0.2522(5) 0.2500 0.5813(4) 0.0467(14) Uani 1 2 d S . .
C33 C -0.3334(5) 0.2283(3) -0.1279(5) 0.024(2) Uani 0.50 1 d PDU A -1
H33A H -0.3432 0.1987 -0.0614 0.029 Uiso 0.50 1 calc PR A -1
H33B H -0.3720 0.1858 -0.1893 0.029 Uiso 0.50 1 calc PR A -1
C34 C -0.4048(4) 0.3262(3) -0.1466(5) 0.0233(12) Uani 0.50 1 d PDU A -1
H34A H -0.3555 0.3707 -0.0905 0.028 Uiso 0.50 1 calc PR A -1
H34B H -0.4032 0.3513 -0.2174 0.028 Uiso 0.50 1 calc PR A -1
C35 C -0.5544(4) 0.3171(4) -0.1429(5) 0.0289(13) Uani 0.50 1 d PDU A -1
H35A H -0.5561 0.2923 -0.0720 0.035 Uiso 0.50 1 calc PR A -1
H35B H -0.6037 0.2723 -0.1987 0.035 Uiso 0.50 1 calc PR A -1
C36 C -0.6257(8) 0.4149(4) -0.1623(7) 0.045(2) Uani 0.50 1 d PDU A -1
H36A H -0.6298 0.4371 -0.2347 0.068 Uiso 0.50 1 calc PR A -1
H36B H -0.5743 0.4599 -0.1091 0.068 Uiso 0.50 1 calc PR A -1
H36C H -0.7177 0.4092 -0.1555 0.068 Uiso 0.50 1 calc PR A -1
S3 S -0.6141(3) 0.0335(3) -0.1042(4) 0.144(2) Uani 0.50 1 d P B 2
C37 C -0.5000 0.0000 0.0000 0.144(2) Uani 0.50 2 d SP . .
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'
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
C44 S1 C2 94.92(19) . .
C14 C15 C31 108.1(3) . .
C16 C15 C31 119.3(3) . .
C16 C15 C14 120.2(3) . .
C30 C30 C31 119.66(19) 4_565 .
C30 C30 C29 120.25(17) 4_565 .
C29 C30 C31 107.9(3) . .
C24 C8 C9 107.9(3) . .
C7 C8 C24 119.2(3) . .
C7 C8 C9 119.9(3) . .
C28 C6 C1 109.9(2) . .
C5 C6 C28 118.9(3) . .
C5 C6 C1 124.2(3) . .
C23 C3 C2 109.6(3) . .
C4 C3 C23 119.8(3) . .
C4 C3 C2 124.3(3) . .
C6 C28 C28 108.54(15) . 4_565
C29 C28 C6 121.3(3) . .
C29 C28 C28 119.82(17) . 4_565
C23 C23 C3 108.43(16) 4_565 .
C24 C23 C3 120.8(3) . .
C24 C23 C23 120.37(17) . 4_565
C25 C25 C24 120.10(16) 4_565 .
C25 C25 C26 120.14(17) 4_565 .
C24 C25 C26 107.6(3) . .
C30 C31 C15 107.1(3) . .
C32 C31 C15 120.1(3) . .
C32 C31 C30 120.8(3) . .
C28 C29 C30 119.9(3) . .
C28 C29 C14 118.9(3) . .
C14 C29 C30 108.7(3) . .
C7 C12 C13 108.1(3) . .
C11 C12 C7 120.1(3) . .
C11 C12 C13 120.3(3) . .
C26 C27 C27 120.19(18) . 4_565
C26 C27 C18 120.1(3) . .
C18 C27 C27 107.71(19) . 4_565
C6 C5 C4 120.7(3) . .
C6 C5 C13 120.9(3) . .
C13 C5 C4 107.5(3) . .
C8 C24 C25 108.7(3) . .
C23 C24 C8 119.6(3) . .
C23 C24 C25 119.5(3) . .
C29 C14 C15 108.1(3) . .
C13 C14 C15 120.0(3) . .
C13 C14 C29 119.5(3) . .
C3 C4 C5 120.1(3) . .
C3 C4 C7 120.1(3) . .
C7 C4 C5 107.6(3) . .
C27 C26 C25 119.7(3) . .
C27 C26 C9 120.2(3) . .
C9 C26 C25 107.4(3) . .
C3 C2 S1 109.64(19) . .
C3 C2 S1 109.64(19) 4_565 .
C3 C2 C3 100.8(3) 4_565 .
C3 C2 C1 115.2(2) 4_565 .
C3 C2 C1 115.2(2) . .
C1 C2 S1 106.2(3) . .
C16 C22 C17 107.9(3) . .
C21 C22 C17 120.1(3) . .
C21 C22 C16 119.9(3) . .
C6 C1 C6 99.9(3) 4_565 .
C6 C1 C2 113.4(2) 4_565 .
C6 C1 C2 113.4(2) . .
N1 C1 C6 111.8(2) . 4_565
N1 C1 C6 111.8(2) . .
N1 C1 C2 106.6(3) . .
C1 N1 C33 118.5(3) . .
C1 N1 C33 118.5(3) . 4_565
C44 N1 C1 120.8(3) . .
C44 N1 C33 119.4(4) . .
C44 N1 C33 119.4(4) . 4_565
C33 N1 C33 23.2(3) . 4_565
C8 C7 C12 120.2(3) . .
C8 C7 C4 120.5(3) . .
C4 C7 C12 108.3(3) . .
C17 C10 C11 107.9(3) . .
C9 C10 C17 119.9(3) . .
C9 C10 C11 119.9(3) . .
C17 C18 C27 119.5(3) . .
C17 C18 C19 120.2(3) . .
C19 C18 C27 108.5(3) . .
C10 C17 C22 108.2(3) . .
C18 C17 C22 119.5(3) . .
C18 C17 C10 120.4(3) . .
S2 C44 S1 120.1(3) . .
N1 C44 S2 128.3(3) . .
N1 C44 S1 111.5(3) . .
C5 C13 C12 108.5(3) . .
C14 C13 C12 119.7(3) . .
C14 C13 C5 120.3(3) . .
C15 C16 C22 120.4(3) . .
C15 C16 C11 119.8(3) . .
C22 C16 C11 108.2(3) . .
C18 C19 C18 107.6(4) 4_565 .
C20 C19 C18 120.4(2) . .
C20 C19 C18 120.4(2) . 4_565
C22 C21 C32 120.1(3) . .
C22 C21 C20 120.3(3) . .
C32 C21 C20 107.4(3) . .
C31 C32 C21 120.2(3) . .
C31 C32 C32 119.5(2) . 4_565
C21 C32 C32 108.1(2) . 4_565
C8 C9 C26 108.4(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 C26 119.7(3) . .
C12 C11 C10 119.8(3) . .
C12 C11 C16 120.0(3) . .
C16 C11 C10 107.9(3) . .
C19 C20 C21 119.4(2) . .
C19 C20 C21 119.4(2) . 4_565
C21 C20 C21 108.9(4) . 4_565
N1 C33 H33A 110.9 . .
N1 C33 H33B 110.9 . .
N1 C33 C34 104.5(3) . .
H33A C33 H33B 108.9 . .
C34 C33 H33A 110.9 . .
C34 C33 H33B 110.9 . .
C33 C34 H34A 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C35 C34 C33 110.3(4) . .
C35 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C34 C35 H35A 109.6 . .
C34 C35 H35B 109.6 . .
C34 C35 C36 110.1(5) . .
H35A C35 H35B 108.2 . .
C36 C35 H35A 109.6 . .
C36 C35 H35B 109.6 . .
S3 C37 S3 180.0(7) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S2 C44 1.634(4) .
S1 C2 1.862(4) .
S1 C44 1.749(4) .
C15 C31 1.462(5) .
C15 C14 1.443(4) .
C15 C16 1.393(4) .
C30 C30 1.381(6) 4_565
C30 C31 1.453(4) .
C30 C29 1.446(4) .
C8 C24 1.435(4) .
C8 C7 1.393(4) .
C8 C9 1.447(4) .
C6 C28 1.435(4) .
C6 C5 1.368(4) .
C6 C1 1.534(4) .
C3 C23 1.438(4) .
C3 C4 1.361(4) .
C3 C2 1.520(4) .
C28 C28 1.435(5) 4_565
C28 C29 1.410(4) .
C23 C23 1.433(6) 4_565
C23 C24 1.390(4) .
C25 C25 1.383(6) 4_565
C25 C24 1.451(4) .
C25 C26 1.458(4) .
C31 C32 1.380(5) .
C29 C14 1.433(4) .
C12 C7 1.447(5) .
C12 C13 1.448(4) .
C12 C11 1.390(5) .
C27 C27 1.451(6) 4_565
C27 C26 1.388(4) .
C27 C18 1.448(4) .
C5 C4 1.474(4) .
C5 C13 1.440(4) .
C14 C13 1.397(4) .
C4 C7 1.445(4) .
C26 C9 1.451(4) .
C2 C3 1.520(4) 4_565
C2 C1 1.597(5) .
C22 C17 1.454(4) .
C22 C16 1.445(5) .
C22 C21 1.389(5) .
C1 C6 1.534(4) 4_565
C1 N1 1.490(5) .
N1 C44 1.345(5) .
N1 C33 1.506(6) 4_565
N1 C33 1.506(6) .
C10 C17 1.444(5) .
C10 C9 1.392(4) .
C10 C11 1.455(4) .
C18 C17 1.396(5) .
C18 C19 1.445(4) .
C16 C11 1.448(5) .
C19 C18 1.445(4) 4_565
C19 C20 1.395(6) .
C21 C32 1.449(4) .
C21 C20 1.451(4) .
C32 C32 1.459(7) 4_565
C20 C21 1.451(4) 4_565
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.530(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.528(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.530(2) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
S3 C37 1.560(5) .
C37 S3 1.560(5) 3_455
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_4
S1 C2 C1 C6 -123.5(2) . 4_565
S1 C2 C1 C6 123.5(2) . .
S1 C2 C1 N1 0.0 . .
C15 C31 C32 C21 0.2(4) . .
C15 C31 C32 C32 138.1(2) . 4_565
C15 C14 C13 C12 0.8(4) . .
C15 C14 C13 C5 -138.4(3) . .
C15 C16 C11 C12 1.3(4) . .
C15 C16 C11 C10 143.4(3) . .
C30 C30 C31 C15 -142.83(17) 4_565 .
C30 C30 C31 C32 -0.1(3) 4_565 .
C30 C30 C29 C28 0.7(3) 4_565 .
C30 C30 C29 C14 142.41(16) 4_565 .
C30 C31 C32 C21 -137.9(3) . .
C30 C31 C32 C32 0.1(3) . 4_565
C30 C29 C14 C15 0.0(3) . .
C30 C29 C14 C13 -142.1(3) . .
C6 C28 C29 C30 140.2(3) . .
C6 C28 C29 C14 2.4(4) . .
C6 C5 C4 C3 1.7(4) . .
C6 C5 C4 C7 144.0(3) . .
C6 C5 C13 C12 -144.1(3) . .
C6 C5 C13 C14 -0.9(4) . .
C6 C1 N1 C44 -124.5(2) . .
C6 C1 N1 C44 124.5(2) 4_565 .
C6 C1 N1 C33 68.7(3) . 4_565
C6 C1 N1 C33 -42.3(3) 4_565 4_565
C6 C1 N1 C33 42.3(3) . .
C6 C1 N1 C33 -68.7(3) 4_565 .
C3 C23 C24 C8 -2.2(4) . .
C3 C23 C24 C25 -140.3(3) . .
C3 C4 C7 C8 -1.1(4) . .
C3 C4 C7 C12 142.9(3) . .
C3 C2 C1 C6 1.9(4) . .
C3 C2 C1 C6 -115.0(2) 4_565 .
C3 C2 C1 C6 115.0(2) . 4_565
C3 C2 C1 C6 -1.9(4) 4_565 4_565
C3 C2 C1 N1 121.6(2) 4_565 .
C3 C2 C1 N1 -121.6(2) . .
C28 C6 C5 C4 -136.5(3) . .
C28 C6 C5 C13 3.2(4) . .
C28 C6 C1 C6 16.9(4) . 4_565
C28 C6 C1 C2 137.9(3) . .
C28 C6 C1 N1 -101.5(3) . .
C28 C28 C29 C30 -0.7(3) 4_565 .
C28 C28 C29 C14 -138.6(2) 4_565 .
C28 C29 C14 C15 142.2(3) . .
C28 C29 C14 C13 0.1(4) . .
C23 C3 C4 C5 136.4(3) . .
C23 C3 C4 C7 -1.3(4) . .
C23 C3 C2 S1 98.9(2) . .
C23 C3 C2 C3 -16.7(4) . 4_565
C23 C3 C2 C1 -141.4(3) . .
C23 C23 C24 C8 138.7(2) 4_565 .
C23 C23 C24 C25 0.6(3) 4_565 .
C25 C25 C24 C8 -142.80(16) 4_565 .
C25 C25 C24 C23 -0.6(3) 4_565 .
C25 C25 C26 C27 0.6(3) 4_565 .
C25 C25 C26 C9 142.39(17) 4_565 .
C25 C26 C9 C8 0.4(3) . .
C25 C26 C9 C10 -142.6(3) . .
C31 C15 C14 C29 -0.3(3) . .
C31 C15 C14 C13 141.6(3) . .
C31 C15 C16 C22 0.4(4) . .
C31 C15 C16 C11 -138.5(3) . .
C31 C30 C29 C28 -141.5(3) . .
C31 C30 C29 C14 0.2(3) . .
C29 C30 C31 C15 -0.4(3) . .
C29 C30 C31 C32 142.4(3) . .
C29 C14 C13 C12 138.4(3) . .
C29 C14 C13 C5 -0.8(4) . .
C27 C27 C26 C25 -0.6(3) 4_565 .
C27 C27 C26 C9 -137.5(2) 4_565 .
C27 C27 C18 C17 143.0(2) 4_565 .
C27 C27 C18 C19 0.0(3) 4_565 .
C27 C26 C9 C8 141.9(3) . .
C27 C26 C9 C10 -1.0(4) . .
C27 C18 C17 C22 -139.1(3) . .
C27 C18 C17 C10 -0.7(4) . .
C27 C18 C19 C18 0.0(4) . 4_565
C27 C18 C19 C20 143.3(3) . .
C5 C6 C28 C28 140.8(2) . 4_565
C5 C6 C28 C29 -4.0(4) . .
C5 C6 C1 C6 -133.5(2) . 4_565
C5 C6 C1 C2 -12.4(4) . .
C5 C6 C1 N1 108.2(3) . .
C5 C4 C7 C8 -143.5(3) . .
C5 C4 C7 C12 0.6(3) . .
C24 C8 C7 C12 -138.0(3) . .
C24 C8 C7 C4 1.9(4) . .
C24 C8 C9 C26 -0.6(3) . .
C24 C8 C9 C10 142.2(3) . .
C24 C25 C26 C27 -141.8(3) . .
C24 C25 C26 C9 0.0(3) . .
C14 C15 C31 C30 0.4(3) . .
C14 C15 C31 C32 -142.7(3) . .
C14 C15 C16 C22 138.2(3) . .
C14 C15 C16 C11 -0.7(4) . .
C4 C3 C23 C23 -142.1(2) . 4_565
C4 C3 C23 C24 3.0(4) . .
C4 C3 C2 S1 -109.4(3) . .
C4 C3 C2 C3 135.0(2) . 4_565
C4 C3 C2 C1 10.3(4) . .
C4 C5 C13 C12 0.3(3) . .
C4 C5 C13 C14 143.5(3) . .
C26 C25 C24 C8 -0.4(3) . .
C26 C25 C24 C23 141.8(3) . .
C26 C27 C18 C17 0.3(4) . .
C26 C27 C18 C19 -142.7(3) . .
C2 S1 C44 S2 180.0 . .
C2 S1 C44 N1 0.0 . .
C2 C3 C23 C23 11.1(2) . 4_565
C2 C3 C23 C24 156.1(3) . .
C2 C3 C4 C5 -12.7(4) . .
C2 C3 C4 C7 -150.3(3) . .
C2 C1 N1 C44 0.0 . .
C2 C1 N1 C33 -166.79(18) . 4_565
C2 C1 N1 C33 166.79(18) . .
C22 C16 C11 C12 -142.0(3) . .
C22 C16 C11 C10 0.1(3) . .
C22 C21 C32 C31 -0.1(5) . .
C22 C21 C32 C32 -142.2(2) . 4_565
C22 C21 C20 C19 -0.3(5) . .
C22 C21 C20 C21 141.9(3) . 4_565
C1 C6 C28 C28 -11.4(2) . 4_565
C1 C6 C28 C29 -156.2(3) . .
C1 C6 C5 C4 11.3(4) . .
C1 C6 C5 C13 151.1(3) . .
C1 N1 C44 S2 180.0 . .
C1 N1 C44 S1 0.0 . .
C1 N1 C33 C34 103.1(4) . .
N1 C33 C34 C35 -172.2(4) . .
C7 C8 C24 C23 -0.2(4) . .
C7 C8 C24 C25 142.0(3) . .
C7 C8 C9 C26 -141.6(3) . .
C7 C8 C9 C10 1.2(4) . .
C7 C12 C13 C5 0.1(3) . .
C7 C12 C13 C14 -143.5(3) . .
C7 C12 C11 C10 0.4(4) . .
C7 C12 C11 C16 138.1(3) . .
C18 C27 C26 C25 137.5(3) . .
C18 C27 C26 C9 0.6(4) . .
C18 C19 C20 C21 -0.2(6) . .
C18 C19 C20 C21 0.2(6) 4_565 4_565
C18 C19 C20 C21 -138.5(3) . 4_565
C18 C19 C20 C21 138.5(3) 4_565 .
C17 C22 C16 C15 -142.9(3) . .
C17 C22 C16 C11 0.2(3) . .
C17 C22 C21 C32 138.1(3) . .
C17 C22 C21 C20 0.4(5) . .
C17 C10 C9 C8 -138.1(3) . .
C17 C10 C9 C26 0.5(4) . .
C17 C10 C11 C12 141.8(3) . .
C17 C10 C11 C16 -0.4(3) . .
C17 C18 C19 C18 -142.7(3) . 4_565
C17 C18 C19 C20 0.6(5) . .
C44 S1 C2 C3 -125.10(19) . 4_565
C44 S1 C2 C3 125.10(19) . .
C44 S1 C2 C1 0.0 . .
C44 N1 C33 C34 -90.0(4) . .
C13 C12 C7 C8 143.8(3) . .
C13 C12 C7 C4 -0.4(3) . .
C13 C12 C11 C10 -138.5(3) . .
C13 C12 C11 C16 -0.8(4) . .
C13 C5 C4 C3 -142.8(3) . .
C13 C5 C4 C7 -0.5(3) . .
C16 C15 C31 C30 142.7(3) . .
C16 C15 C31 C32 -0.3(4) . .
C16 C15 C14 C29 -142.2(3) . .
C16 C15 C14 C13 -0.3(4) . .
C16 C22 C17 C10 -0.5(3) . .
C16 C22 C17 C18 142.5(3) . .
C16 C22 C21 C32 0.1(5) . .
C16 C22 C21 C20 -137.6(3) . .
C19 C18 C17 C22 -0.5(5) . .
C19 C18 C17 C10 137.9(3) . .
C21 C22 C17 C10 -142.9(3) . .
C21 C22 C17 C18 0.0(4) . .
C21 C22 C16 C15 -0.3(5) . .
C21 C22 C16 C11 142.8(3) . .
C32 C21 C20 C19 -142.7(4) . .
C32 C21 C20 C21 -0.5(5) . 4_565
C9 C8 C24 C23 -141.6(3) . .
C9 C8 C24 C25 0.6(3) . .
C9 C8 C7 C12 -1.3(4) . .
C9 C8 C7 C4 138.6(3) . .
C9 C10 C17 C22 142.8(3) . .
C9 C10 C17 C18 0.3(4) . .
C9 C10 C11 C12 -0.5(4) . .
C9 C10 C11 C16 -142.7(3) . .
C11 C12 C7 C8 0.5(4) . .
C11 C12 C7 C4 -143.7(3) . .
C11 C12 C13 C5 143.3(3) . .
C11 C12 C13 C14 -0.2(4) . .
C11 C10 C17 C22 0.5(3) . .
C11 C10 C17 C18 -142.0(3) . .
C11 C10 C9 C8 -0.3(4) . .
C11 C10 C9 C26 138.3(3) . .
C20 C21 C32 C31 142.5(3) . .
C20 C21 C32 C32 0.3(3) . 4_565
C33 N1 C44 S2 13.33(18) . .
C33 N1 C44 S2 -13.33(18) 4_565 .
C33 N1 C44 S1 -166.67(18) . .
C33 N1 C44 S1 166.67(18) 4_565 .
C33 N1 C33 C34 6.7(4) 4_565 .
C33 C34 C35 C36 -179.7(5) . .
