# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l95
_database_code_depnum_ccdc_archive 'CCDC 2017379'
loop_
_audit_author_name
_audit_author_address
'Hailiang Liao'
;SYSU
China
;
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N3 S2'
_chemical_formula_sum            'C26 H25 N3 S2'
_chemical_formula_weight         443.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   19.5389(9)
_cell_length_b                   5.9354(4)
_cell_length_c                   38.670(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.166(5)
_cell_angle_gamma                90
_cell_volume                     4439.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3958
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      70.8260
_cell_measurement_theta_min      3.8880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22048
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   7.00   0.50    5.00    --    0.00 -72.00 -90.00   66
  2  ω    -68.00  13.00   0.50    5.00    --    0.00 -72.00 -60.00  162
  3  ω    -89.00  12.00   0.50    5.00    --    0.00 -57.00 120.00  202
  4  ω    -87.00  12.00   0.50    5.00    --    0.00 -37.00   0.00  198
  5  ω    -11.00  44.00   0.50    5.00    --    0.00  72.00 -30.00  110
  6  ω     45.00  71.00   0.50    5.00    --    0.00  72.00 -30.00   52
  7  ω    -60.00 -33.00   0.50   20.00    --    5.00 -19.00 -60.00   54
  8  ω   -113.00  -9.00   0.50   20.00    --  -98.80  19.00 -30.00  208
  9  ω   -112.00 -29.00   0.50   20.00    --  -98.80  72.00   0.00  166
 10  ω   -112.00 -18.00   0.50   20.00    --  -98.80  72.00  90.00  188
 11  ω   -112.00 -21.00   0.50   20.00    --  -98.80  72.00-120.00  182
 12  ω    -99.00 -10.00   0.50   20.00    --  -98.80  57.00   0.00  178
 13  ω    -96.00 -69.00   0.50   20.00    --  -98.80  72.00  60.00   54
 14  ω    -93.00 -66.00   0.50   20.00    --  -98.80  57.00-180.00   54
 15  ω   -112.00 -15.00   0.50   20.00    --  -98.80  19.00-120.00  194
 16  ω   -102.00 -17.00   0.50   20.00    --  -98.80  72.00-180.00  170
 17  ω    -95.00 -10.00   0.50   20.00    --  -98.80  57.00  90.00  170
 18  ω   -113.00 -64.00   0.50   20.00    --  -98.80  72.00 -60.00   98
 19  ω   -100.00 -66.00   0.50   20.00    --  -98.80  72.00 120.00   68
 20  ω   -111.00 -86.00   0.50   20.00    --  -98.80  72.00 150.00   50
 21  ω   -113.00 -61.00   0.50   20.00    --  -98.80  72.00 -90.00  104
 22  ω   -188.00-108.00   0.50   20.00    --  -98.80 -19.00-120.00  160
 23  ω   -105.00 -69.00   0.50   20.00    --  -98.80  72.00-150.00   72
 24  ω   -100.00 -73.00   0.50   20.00    --  -98.80  72.00  30.00   54
 25  ω    -95.00 -69.00   0.50   20.00    --  -98.80  72.00 -30.00   52
 26  ω   -187.00 -75.00   0.50   20.00    --  -98.80   0.00 120.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0085035000
_diffrn_orient_matrix_UB_12      0.0026284000
_diffrn_orient_matrix_UB_13      0.0401993000
_diffrn_orient_matrix_UB_21      0.0476062000
_diffrn_orient_matrix_UB_22      0.2070699000
_diffrn_orient_matrix_UB_23      0.0005153000
_diffrn_orient_matrix_UB_31      -0.0633236000
_diffrn_orient_matrix_UB_32      0.1565835000
_diffrn_orient_matrix_UB_33      -0.0014296000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.816
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                5400
_reflns_number_total             7243
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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)'
_refine_diff_density_max         2.963
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7243
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1532
_refine_ls_restrained_S_all      1.144
_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)+(0.2800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3623
_refine_ls_wR_factor_ref         0.3911
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87(7)
 0.13(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2AA,HI,HJ} of C01K, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, {H9A,H9B,H9C} of C9, {H01T,H01U,H01V} of C01P
3. Restrained distances
 C01I-C01L = C01L-C019 = C019-C01O = C01O-C01E
 1.5 with sigma of 0.01
 C01F-C01M = C01M-C01P
 1.5 with sigma of 0.01
 C16-C35 = C35-C9
 1.5 with sigma of 0.01
 C01F-C01Q = C01Q-C01J = C01J-C01R = C01R-C01C
 1.5 with sigma of 0.01
 C16-C11 = C11-C01J = C01J-C0AA = C0AA-C01C
 1.5 with sigma of 0.01
 C01I-C01N = C01N-C01K
 1.5 with sigma of 0.01
 C01I-C01K
 2.45 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C005) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01M) \\sim Ueq, Uanis(C01P) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C005) \\sim Ueq, Uanis(C00B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(HA)=Sof(HB)=Sof(H01F)=Sof(H01G)=Sof(H01H)=Sof(HE)=Sof(HF)=Sof(HG)=
 Sof(H01L)=Sof(H01M)=Sof(HH)=Sof(H01P)=Sof(H01Q)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(C16)=Sof(H16)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(H01Z)=Sof(H)=Sof(H01C)=Sof(H01D)=Sof(H01E)=Sof(H01)=Sof(HC)=Sof(HD)=
 Sof(C01F)=Sof(H01I)=Sof(H01J)=Sof(H01K)=Sof(H1AA)=Sof(H01N)=Sof(H01O)=
 Sof(C01L)=Sof(H3AA)=Sof(HK)=Sof(C01M)=Sof(H01R)=Sof(H01S)=Sof(C01O)=Sof(H5AA)=
 Sof(HM)=Sof(C01P)=Sof(H01T)=Sof(H01U)=Sof(H01V)=Sof(C01Q)=Sof(H01W)=Sof(H01X)=
 Sof(C01R)=Sof(H01Y)=Sof(HN)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C01F(H01I), C01I(H1AA), C01I(HH), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C019(H01Z,H), C019(HA,HB), C01H(H01J,H01K), C01H(H01L,H01M),
 C01J(H01N,H01O), C01J(H01P,H01Q), C01L(H3AA,HK), C01M(H01R,H01S), C01N(H4AA,
 HL), C01O(H5AA,HM), C01Q(H01W,H01X), C01R(H01Y,HN), C3(H3A,H3B), C7(H7A,H7B),
 C0AA(H0AA,H0AB), C11(H11A,H11B), C35(H35A,H35B)
6.c Aromatic/amide H refined with riding coordinates:
 C005(H005), C00E(H00E), C00H(H00H), C00K(H00K), C00M(H00M), C00X(H00X),
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C014(H014), C016(H016),
 C017(H017), C018(H018), C01A(H01A), C01B(H01B)
6.d Idealised Me refined as rotating group:
 C01C(H01C,H01D,H01E), C01C(H01F,H01G,H01H), C01E(H01,HC,HD), C01E(HE,HF,HG),
 C01K(H2AA,HI,HJ), C01P(H01T,H01U,H01V), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S01 S 0.37881(15) 0.6110(6) 0.25676(8) 0.0445(8) Uani 1 1 d . . . . .
S02 S 0.44807(15) 1.0070(6) 0.34378(9) 0.0506(9) Uani 1 1 d . . . . .
S03 S 0.6291(2) 1.3947(8) 0.38907(11) 0.0640(11) Uani 1 1 d . . . . .
S04 S 0.66373(17) 1.2956(7) 0.28647(10) 0.0578(10) Uani 1 1 d . . . . .
C005 C 0.9503(4) 0.0012(17) 0.3404(2) 0.0204(17) Uani 1 1 d . U . . .
H005 H 0.960609 -0.058930 0.362693 0.024 Uiso 1 1 calc R . . . .
N006 N 0.2082(4) -0.1147(19) 0.3102(3) 0.039(2) Uani 1 1 d . . . . .
N007 N 0.8458(5) 0.491(2) 0.2914(3) 0.044(2) Uani 1 1 d . . . . .
N008 N 0.1985(5) -0.068(2) 0.3839(3) 0.050(3) Uani 1 1 d . . . . .
N009 N 0.2705(5) 0.2505(19) 0.3796(3) 0.044(2) Uani 1 1 d . . . . .
C00A C 0.7801(6) 0.761(2) 0.3229(3) 0.039(3) Uani 1 1 d . . . . .
C00B C 0.7093(5) 1.094(2) 0.3118(3) 0.036(2) Uani 1 1 d . U . . .
C00C C 0.2804(5) 0.230(2) 0.3212(3) 0.037(3) Uani 1 1 d . . . . .
C00D C 0.1648(6) -0.238(3) 0.3638(4) 0.050(3) Uani 1 1 d . . . . .
C00E C 0.7357(6) 0.936(2) 0.3707(3) 0.039(3) Uani 1 1 d . . . . .
H00E H 0.729438 0.941219 0.394083 0.047 Uiso 1 1 calc R . . . .
C00F C 0.6611(6) 1.277(3) 0.3551(4) 0.055(3) Uani 1 1 d . . . . .
C00G C 0.2339(7) 0.060(2) 0.3664(3) 0.045(3) Uani 1 1 d . . . . .
C00H C 0.1233(5) -0.396(2) 0.3811(3) 0.038(2) Uani 1 1 d . . . . .
H00H H 0.118190 -0.382875 0.404557 0.045 Uiso 1 1 calc R . . . .
C00I C 0.2385(5) 0.044(2) 0.3298(3) 0.040(3) Uani 1 1 d . . . . .
C00J C 0.3430(5) 0.500(2) 0.2920(3) 0.036(2) Uani 1 1 d . . . . .
C00K C 0.3019(6) 0.303(2) 0.2907(3) 0.041(3) Uani 1 1 d . . . . .
H00K H 0.289662 0.225660 0.269881 0.049 Uiso 1 1 calc R . . . .
C00L C 0.3645(6) 0.614(2) 0.3236(3) 0.044(3) Uani 1 1 d . . . . .
C00M C 0.5957(6) 1.600(3) 0.3294(3) 0.047(3) Uani 1 1 d . . . . .
H00M H 0.576856 1.704419 0.312807 0.056 Uiso 1 1 calc R . . . .
C00N C 0.1713(6) -0.264(2) 0.3268(4) 0.046(3) Uani 1 1 d . . . . .
C00O C 0.8442(6) 0.475(2) 0.3534(3) 0.045(3) Uani 1 1 d . . . . .
N00P N 0.8140(7) 0.608(2) 0.3760(4) 0.067(3) Uani 1 1 d . . . . .
C00Q C 0.7753(7) 0.778(3) 0.3604(5) 0.070(5) Uani 1 1 d . . . . .
C00R C 0.2764(7) 0.323(3) 0.4160(4) 0.055(3) Uani 1 1 d . . . . .
H00A H 0.239217 0.254759 0.426488 0.066 Uiso 1 1 calc R . . . .
H00B H 0.270389 0.484892 0.416539 0.066 Uiso 1 1 calc R . . . .
C00S C 0.4081(6) 0.798(2) 0.3179(4) 0.049(3) Uani 1 1 d . . . . .
C00T C 0.9044(6) 0.208(2) 0.3300(4) 0.051(3) Uani 1 1 d . . . . .
C00U C 0.6381(6) 1.415(2) 0.3232(4) 0.050(3) Uani 1 1 d . . . . .
C00V C 0.2988(6) 0.350(2) 0.3527(4) 0.044(3) Uani 1 1 d . . . . .
N00W N 0.8841(6) 0.301(2) 0.3609(3) 0.054(3) Uani 1 1 d . . . . .
C00X C 0.4625(6) 1.001(3) 0.2784(4) 0.054(3) Uani 1 1 d . . . . .
H00X H 0.475234 1.040545 0.256877 0.065 Uiso 1 1 calc R . . . .
C00Y C 0.9589(7) 0.013(3) 0.2757(4) 0.051(3) Uani 1 1 d . . . . .
H00Y H 0.977792 -0.043975 0.256704 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.8888(7) 0.304(3) 0.2976(3) 0.051(3) Uani 1 1 d . . . . .
C010 C 0.5871(6) 1.599(3) 0.3638(4) 0.048(3) Uani 1 1 d . . . . .
H010 H 0.559600 1.705283 0.372981 0.058 Uiso 1 1 calc R . . . .
C011 C 0.3407(6) 0.541(2) 0.3544(3) 0.041(3) Uani 1 1 d . . . . .
H011 H 0.352666 0.617741 0.375356 0.050 Uiso 1 1 calc R . . . .
C012 C 0.1374(6) -0.442(3) 0.3090(4) 0.050(3) Uani 1 1 d . . . . .
H012 H 0.142093 -0.460881 0.285570 0.060 Uiso 1 1 calc R . . . .
C013 C 0.4205(5) 0.813(2) 0.2835(3) 0.044(3) Uani 1 1 d . . . . .
C014 C 0.0966(6) -0.595(3) 0.3240(4) 0.052(3) Uani 1 1 d . . . . .
H014 H 0.073369 -0.710039 0.310762 0.062 Uiso 1 1 calc R . . . .
C016 C 0.4823(6) 1.119(3) 0.3087(4) 0.049(3) Uani 1 1 d . . . . .
H016 H 0.511027 1.244332 0.310252 0.059 Uiso 1 1 calc R . . . .
C017 C 0.9759(7) -0.087(3) 0.3075(4) 0.060(4) Uani 1 1 d . . . . .
H017 H 1.004174 -0.214223 0.309202 0.072 Uiso 1 1 calc R . . . .
C018 C 0.0914(7) -0.572(3) 0.3596(4) 0.055(3) Uani 1 1 d . . . . .
H018 H 0.065373 -0.677647 0.369817 0.066 Uiso 1 1 calc R . . . .
C019 C 0.4578(8) 0.033(4) 0.4465(5) 0.098(8) Uani 1 1 d D . . . .
H01Z H 0.467124 0.076505 0.470932 0.117 Uiso 0.61(2) 1 calc R . P A 1
H H 0.481669 0.138112 0.433190 0.117 Uiso 0.61(2) 1 calc R . P A 1
HA H 0.460068 0.036015 0.471752 0.117 Uiso 0.39(2) 1 calc R . P A 2
HB H 0.437361 -0.110799 0.438986 0.117 Uiso 0.39(2) 1 calc R . P A 2
C01A C 0.9146(8) 0.196(3) 0.2704(5) 0.068(4) Uani 1 1 d . . . . .
H01A H 0.901664 0.248015 0.247733 0.082 Uiso 1 1 calc R . . . .
C01B C 0.7478(7) 0.919(3) 0.2990(4) 0.051(3) Uani 1 1 d . . . . .
H01B H 0.751709 0.909643 0.275401 0.061 Uiso 1 1 calc R . . . .
C01C C 1.0783(13) 1.189(4) 0.4510(6) 0.099(7) Uani 1 1 d D . . . .
H01C H 1.047032 1.268575 0.463729 0.149 Uiso 0.61(2) 1 calc GR . P A 1
H01D H 1.088916 1.280915 0.432078 0.149 Uiso 0.61(2) 1 calc GR . P A 1
H01E H 1.120052 1.155168 0.466383 0.149 Uiso 0.61(2) 1 calc GR . P A 1
H01F H 1.096387 1.187001 0.429224 0.149 Uiso 0.39(2) 1 calc GR . P A 2
H01G H 1.095213 1.060529 0.464726 0.149 Uiso 0.39(2) 1 calc GR . P A 2
H01H H 1.092777 1.324449 0.463537 0.149 Uiso 0.39(2) 1 calc GR . P A 2
C01D C 0.7020(7) 1.098(3) 0.3473(4) 0.054(3) Uani 1 1 d . . . . .
C01E C 0.5621(8) -0.216(4) 0.4511(6) 0.092(6) Uani 1 1 d D . . . .
H01 H 0.583339 -0.160565 0.431910 0.137 Uiso 0.61(2) 1 calc GR . P A 1
HC H 0.575188 -0.370264 0.455634 0.137 Uiso 0.61(2) 1 calc GR . P A 1
HD H 0.577081 -0.127056 0.471552 0.137 Uiso 0.61(2) 1 calc GR . P A 1
HE H 0.572927 -0.284927 0.430129 0.137 Uiso 0.39(2) 1 calc GR . P A 2
HF H 0.534701 -0.317714 0.462778 0.137 Uiso 0.39(2) 1 calc GR . P A 2
HG H 0.604121 -0.181716 0.466267 0.137 Uiso 0.39(2) 1 calc GR . P A 2
C01F C 0.8606(12) 0.726(5) 0.4364(5) 0.061(7) Uani 0.61(2) 1 d D . P A 1
H01I H 0.840361 0.874421 0.430592 0.073 Uiso 0.61(2) 1 calc R . P A 1
C01G C 0.8254(7) 0.561(3) 0.3188(4) 0.053(3) Uani 1 1 d . . . . .
C01H C 0.8189(9) 0.557(3) 0.4143(4) 0.070(5) Uani 1 1 d . . . . .
H01J H 0.772724 0.552894 0.420699 0.084 Uiso 0.61(2) 1 calc R . P A 1
H01K H 0.839496 0.409693 0.418802 0.084 Uiso 0.61(2) 1 calc R . P A 1
H01L H 0.810748 0.397458 0.416808 0.084 Uiso 0.39(2) 1 calc R . P A 2
H01M H 0.781662 0.636556 0.423195 0.084 Uiso 0.39(2) 1 calc R . P A 2
C01I C 0.3446(12) 0.263(4) 0.4378(5) 0.102(7) Uani 1 1 d D U . . .
H1AA H 0.375407 0.366238 0.427637 0.122 Uiso 0.61(2) 1 calc R . P A 1
HH H 0.331125 0.111495 0.444421 0.122 Uiso 0.39(2) 1 calc R . P A 2
C01J C 0.9722(9) 0.948(4) 0.4432(5) 0.089(6) Uani 1 1 d D . . . .
H01N H 0.945780 1.072973 0.432032 0.106 Uiso 0.61(2) 1 calc R . P A 1
H01O H 0.971309 0.961435 0.468131 0.106 Uiso 0.61(2) 1 calc R . P A 1
H01P H 0.984554 0.892381 0.466857 0.106 Uiso 0.39(2) 1 calc R . P A 2
H01Q H 1.000655 0.863809 0.429113 0.106 Uiso 0.39(2) 1 calc R . P A 2
C01K C 0.309(2) 0.220(9) 0.4958(7) 0.20(2) Uani 1 1 d D . . . .
H2AA H 0.331968 0.076209 0.498354 0.237 Uiso 1 1 calc GR . . . .
HI H 0.262295 0.199964 0.485084 0.237 Uiso 1 1 calc GR . . . .
HJ H 0.310040 0.288144 0.518345 0.237 Uiso 1 1 calc GR . . . .
C01L C 0.3817(9) 0.047(5) 0.4344(7) 0.074(9) Uani 0.61(2) 1 d D . P A 1
H3AA H 0.374085 0.004208 0.409983 0.089 Uiso 0.61(2) 1 calc R . P A 1
HK H 0.359610 -0.067117 0.447062 0.089 Uiso 0.61(2) 1 calc R . P A 1
C01M C 0.8543(15) 0.678(7) 0.4742(6) 0.076(8) Uani 0.61(2) 1 d D U P A 1
H01R H 0.854355 0.515924 0.477835 0.091 Uiso 0.61(2) 1 calc R . P A 1
H01S H 0.894297 0.739437 0.488925 0.091 Uiso 0.61(2) 1 calc R . P A 1
C01N C 0.3461(17) 0.369(7) 0.4734(7) 0.22(3) Uani 1 1 d D . . . .
H4AA H 0.393573 0.389731 0.484125 0.268 Uiso 1 1 calc R . . . .
HL H 0.323828 0.514976 0.471030 0.268 Uiso 1 1 calc R . . . .
C01O C 0.4849(9) -0.200(4) 0.4423(7) 0.075(9) Uani 0.61(2) 1 d D . P A 1
H5AA H 0.463747 -0.302701 0.457224 0.090 Uiso 0.61(2) 1 calc R . P A 1
HM H 0.471560 -0.248622 0.418307 0.090 Uiso 0.61(2) 1 calc R . P A 1
C01P C 0.790(2) 0.775(11) 0.4851(16) 0.142(18) Uani 0.61(2) 1 d D U P A 1
H01T H 0.780812 0.918462 0.473903 0.214 Uiso 0.61(2) 1 calc GR . P A 1
H01U H 0.796668 0.794580 0.509956 0.214 Uiso 0.61(2) 1 calc GR . P A 1
H01V H 0.752133 0.675019 0.478289 0.214 Uiso 0.61(2) 1 calc GR . P A 1
C01Q C 0.9356(13) 0.734(5) 0.4310(7) 0.076(9) Uani 0.61(2) 1 d D . P A 1
H01W H 0.959651 0.608582 0.443326 0.091 Uiso 0.61(2) 1 calc R . P A 1
H01X H 0.938199 0.714946 0.406333 0.091 Uiso 0.61(2) 1 calc R . P A 1
C01R C 1.0452(11) 0.975(5) 0.4369(8) 0.086(10) Uani 0.61(2) 1 d D . P A 1
H01Y H 1.046610 0.968971 0.411918 0.103 Uiso 0.61(2) 1 calc R . P A 1
HN H 1.072093 0.848628 0.447463 0.103 Uiso 0.61(2) 1 calc R . P A 1
C3 C 0.517(2) 0.023(9) 0.4411(11) 0.070(11) Uani 0.39(2) 1 d . U P A 2
H3A H 0.542629 0.144504 0.453892 0.084 Uiso 0.39(2) 1 calc R . P A 2
H3B H 0.517874 0.051925 0.416450 0.084 Uiso 0.39(2) 1 calc R . P A 2
C7 C 0.4028(19) 0.213(8) 0.4326(10) 0.055(9) Uani 0.39(2) 1 d . U P A 2
H7A H 0.427926 0.353746 0.436802 0.066 Uiso 0.39(2) 1 calc R . P A 2
H7B H 0.397510 0.191433 0.407519 0.066 Uiso 0.39(2) 1 calc R . P A 2
C0AA C 1.0008(14) 1.181(4) 0.4442(16) 0.099(18) Uani 0.39(2) 1 d D U P A 2
H0AA H 0.982513 1.265828 0.462270 0.118 Uiso 0.39(2) 1 calc R . P A 2
H0AB H 0.985321 1.254282 0.422021 0.118 Uiso 0.39(2) 1 calc R . P A 2
C11 C 0.9003(14) 0.860(7) 0.4321(12) 0.070(12) Uani 0.39(2) 1 d D U P A 2
H11A H 0.869254 0.946858 0.444450 0.084 Uiso 0.39(2) 1 calc R . P A 2
H11B H 0.888014 0.893517 0.407439 0.084 Uiso 0.39(2) 1 calc R . P A 2
C16 C 0.885(3) 0.616(7) 0.4372(10) 0.071(12) Uani 0.39(2) 1 d D U P A 2
H16 H 0.922119 0.531121 0.428210 0.085 Uiso 0.39(2) 1 calc R . P A 2
C35 C 0.880(2) 0.521(8) 0.4727(9) 0.071(11) Uani 0.39(2) 1 d D U P A 2
H35A H 0.864618 0.366039 0.469918 0.085 Uiso 0.39(2) 1 calc R . P A 2
H35B H 0.925637 0.520245 0.486244 0.085 Uiso 0.39(2) 1 calc R . P A 2
C9 C 0.832(2) 0.643(8) 0.4934(10) 0.072(12) Uani 0.39(2) 1 d D U P A 2
H9A H 0.816931 0.780476 0.481766 0.108 Uiso 0.39(2) 1 calc GR . P A 2
H9B H 0.855960 0.676130 0.516284 0.108 Uiso 0.39(2) 1 calc GR . P A 2
H9C H 0.792749 0.549309 0.495466 0.108 Uiso 0.39(2) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S01 C00J 1.748(11) . ?
S01 C013 1.710(13) . ?
S02 C00S 1.709(15) . ?
S02 C016 1.727(14) . ?
S03 C00F 1.683(14) . ?
S03 C010 1.694(15) . ?
S04 C00B 1.714(13) . ?
S04 C00U 1.725(14) . ?
C005 C00T 1.541(16) . ?
C005 C017 1.523(17) . ?
N006 C00I 1.297(16) . ?
N006 C00N 1.359(16) . ?
N007 C00Z 1.394(19) . ?
N007 C01G 1.251(17) . ?
N008 C00D 1.38(2) . ?
N008 C00G 1.282(17) . ?
N009 C00G 1.396(17) . ?
N009 C00R 1.459(17) . ?
N009 C00V 1.377(17) . ?
C00A C00Q 1.47(2) . ?
C00A C01B 1.404(19) . ?
C00A C01G 1.50(2) . ?
C00B C01B 1.409(19) . ?
C00B C01D 1.401(17) . ?
C00C C00I 1.437(17) . ?
C00C C00K 1.377(17) . ?
C00C C00V 1.414(18) . ?
C00D C00H 1.463(17) . ?
C00D C00N 1.46(2) . ?
C00E C00Q 1.31(2) . ?
C00E C01D 1.42(2) . ?
C00F C00U 1.50(2) . ?
C00F C01D 1.39(2) . ?
C00G C00I 1.437(18) . ?
C00H C018 1.420(19) . ?
C00J C00K 1.415(18) . ?
C00J C00L 1.407(19) . ?
C00L C00S 1.42(2) . ?
C00L C011 1.406(18) . ?
C00M C00U 1.42(2) . ?
C00M C010 1.366(18) . ?
C00N C012 1.38(2) . ?
C00O N00P 1.372(17) . ?
C00O N00W 1.301(18) . ?
C00O C01G 1.43(2) . ?
N00P C00Q 1.35(2) . ?
N00P C01H 1.50(2) . ?
C00R C01I 1.52(2) . ?
C00S C013 1.391(19) . ?
C00T N00W 1.422(19) . ?
C00T C00Z 1.37(2) . ?
C00V C011 1.395(18) . ?
C00X C013 1.42(2) . ?
C00X C016 1.37(2) . ?
C00Y C017 1.37(2) . ?
C00Y C01A 1.38(2) . ?
C00Z C01A 1.39(2) . ?
C012 C014 1.388(19) . ?
C014 C018 1.40(2) . ?
C019 C01L 1.495(13) . ?
C019 C01O 1.502(13) . ?
C019 C3 1.22(4) . ?
C019 C7 1.56(4) . ?
C01C C01R 1.495(14) . ?
C01C C0AA 1.499(14) . ?
C01E C01O 1.501(13) . ?
C01E C3 1.68(5) . ?
C01F C01H 1.48(3) . ?
C01F C01M 1.513(13) . ?
C01F C01Q 1.510(13) . ?
C01H C16 1.51(5) . ?
C01I C01L 1.488(13) . ?
C01I C01N 1.509(13) . ?
C01I C7 1.22(4) . ?
C01J C01Q 1.499(13) . ?
C01J C01R 1.490(13) . ?
C01J C0AA 1.492(14) . ?
C01J C11 1.503(14) . ?
C01K C01N 1.490(14) . ?
C01M C01P 1.492(14) . ?
C11 C16 1.498(14) . ?
C16 C35 1.502(14) . ?
C35 C9 1.497(14) . ?

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
C013 S01 C00J 90.1(6) . . ?
C00S S02 C016 90.8(7) . . ?
C00F S03 C010 92.9(8) . . ?
C00B S04 C00U 90.3(6) . . ?
C017 C005 C00T 107.8(10) . . ?
C00I N006 C00N 115.3(11) . . ?
C01G N007 C00Z 112.1(11) . . ?
C00G N008 C00D 112.7(12) . . ?
C00G N009 C00R 123.8(11) . . ?
C00V N009 C00G 108.1(10) . . ?
C00V N009 C00R 128.1(11) . . ?
C00Q C00A C01G 106.4(12) . . ?
C01B C00A C00Q 121.0(12) . . ?
C01B C00A C01G 132.6(11) . . ?
C01B C00B S04 125.0(9) . . ?
C01D C00B S04 115.5(10) . . ?
C01D C00B C01B 119.3(12) . . ?
C00K C00C C00I 133.8(12) . . ?
C00K C00C C00V 120.4(12) . . ?
C00V C00C C00I 105.8(11) . . ?
N008 C00D C00H 117.5(12) . . ?
N008 C00D C00N 121.7(11) . . ?
C00N C00D C00H 120.8(13) . . ?
C00Q C00E C01D 122.1(13) . . ?
C00U C00F S03 108.4(11) . . ?
C01D C00F S03 140.9(13) . . ?
C01D C00F C00U 110.7(12) . . ?
N008 C00G N009 125.1(12) . . ?
N008 C00G C00I 126.6(12) . . ?
N009 C00G C00I 108.2(11) . . ?
C018 C00H C00D 115.4(12) . . ?
N006 C00I C00C 130.5(12) . . ?
N006 C00I C00G 122.3(11) . . ?
C00C C00I C00G 107.1(11) . . ?
C00K C00J S01 124.9(10) . . ?
C00L C00J S01 113.2(9) . . ?
C00L C00J C00K 121.6(10) . . ?
C00C C00K C00J 118.2(11) . . ?
C00J C00L C00S 110.2(11) . . ?
C011 C00L C00J 119.6(12) . . ?
C011 C00L C00S 130.1(13) . . ?
C010 C00M C00U 108.5(13) . . ?
N006 C00N C00D 121.3(12) . . ?
N006 C00N C012 120.9(12) . . ?
C012 C00N C00D 117.7(12) . . ?
N00P C00O C01G 108.3(13) . . ?
N00W C00O N00P 127.9(14) . . ?
N00W C00O C01G 123.8(12) . . ?
C00O N00P C01H 122.7(13) . . ?
C00Q N00P C00O 114.2(14) . . ?
C00Q N00P C01H 123.0(13) . . ?
C00E C00Q C00A 118.2(16) . . ?
C00E C00Q N00P 135.6(18) . . ?
N00P C00Q C00A 106.1(13) . . ?
N009 C00R C01I 114.3(12) . . ?
C00L C00S S02 134.5(11) . . ?
C013 C00S S02 112.9(10) . . ?
C013 C00S C00L 112.6(12) . . ?
N00W C00T C005 108.2(11) . . ?
C00Z C00T C005 128.0(12) . . ?
C00Z C00T N00W 123.6(13) . . ?
C00F C00U S04 111.5(10) . . ?
C00M C00U S04 134.7(12) . . ?
C00M C00U C00F 113.5(12) . . ?
N009 C00V C00C 110.8(11) . . ?
N009 C00V C011 127.5(12) . . ?
C011 C00V C00C 121.8(12) . . ?
C00O N00W C00T 110.6(12) . . ?
C016 C00X C013 112.3(13) . . ?
C017 C00Y C01A 122.8(15) . . ?
C00T C00Z N007 122.6(12) . . ?
C00T C00Z C01A 116.3(15) . . ?
C01A C00Z N007 121.0(13) . . ?
C00M C010 S03 116.6(11) . . ?
C00V C011 C00L 118.2(12) . . ?
C00N C012 C014 123.9(14) . . ?
C00S C013 S01 113.8(10) . . ?
C00S C013 C00X 111.4(12) . . ?
C00X C013 S01 134.7(11) . . ?
C012 C014 C018 118.1(14) . . ?
C00X C016 S02 112.5(11) . . ?
C00Y C017 C005 122.3(15) . . ?
C014 C018 C00H 124.1(13) . . ?
C01L C019 C01O 111.5(17) . . ?
C3 C019 C7 127(3) . . ?
C00Y C01A C00Z 122.6(17) . . ?
C00A C01B C00B 118.4(12) . . ?
C00B C01D C00E 120.8(13) . . ?
C00F C01D C00B 111.6(13) . . ?
C00F C01D C00E 127.6(13) . . ?
C01H C01F C01M 109(2) . . ?
C01H C01F C01Q 114.1(18) . . ?
C01Q C01F C01M 111(2) . . ?
N007 C01G C00A 127.9(13) . . ?
N007 C01G C00O 127.0(14) . . ?
C00O C01G C00A 105.0(11) . . ?
N00P C01H C16 117.7(18) . . ?
C01F C01H N00P 112.8(16) . . ?
C01L C01I C00R 123.7(18) . . ?
C01L C01I C01N 119(2) . . ?
C01N C01I C00R 108.1(18) . . ?
C7 C01I C00R 137(2) . . ?
C7 C01I C01N 111(3) . . ?
C01R C01J C01Q 117.7(19) . . ?
C0AA C01J C11 131(2) . . ?
C01I C01L C019 120(2) . . ?
C01P C01M C01F 113(3) . . ?
C01K C01N C01I 109.6(14) . . ?
C01E C01O C019 113.0(16) . . ?
C01J C01Q C01F 115(2) . . ?
C01J C01R C01C 113.8(19) . . ?
C019 C3 C01E 119(4) . . ?
C01I C7 C019 136(4) . . ?
C01J C0AA C01C 113(2) . . ?
C16 C11 C01J 119(3) . . ?
C11 C16 C01H 108(3) . . ?
C11 C16 C35 122(4) . . ?
C35 C16 C01H 106(3) . . ?
C9 C35 C16 116(4) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.579
_oxdiff_exptl_absorpt_empirical_full_min 0.288
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87(7)
2 0.13(7)

_exptl_crystal_recrystallization_method ????????
