# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2121257'
loop_
_audit_author_name
_audit_author_address
'Nan Zheng'
;South China University of Technology
China
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_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         'C23 H23 N3 S2'
_chemical_formula_sum            'C23 H23 N3 S2'
_chemical_formula_weight         405.56
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0848(2)
_cell_length_b                   8.7049(2)
_cell_length_c                   16.1850(4)
_cell_angle_alpha                75.398(2)
_cell_angle_beta                 78.016(2)
_cell_angle_gamma                68.556(3)
_cell_volume                     1017.50(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0000
_cell_measurement_theta_min      2.8830
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83224
_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            ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8651
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.845
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  11.00   0.50    0.50    --    0.00 -19.00 -60.00  196
  2  ω    -42.00 -15.00   0.50    0.50    --    0.00 -72.00-120.00   54
  3  ω     53.00  78.00   0.50    0.50    --    0.00  72.00  30.00   50
  4  ω     -8.00  38.00   0.50    0.50    --    0.00  72.00  30.00   92
  5  ω     -8.00  90.00   0.50    0.55    --    5.00  72.00-180.00  196
  6  ω   -100.00 -31.00   0.50    0.55    --  -98.80  72.00-150.00  138
  7  ω   -113.00 -28.00   0.50    0.55    --  -98.80  72.00   0.00  170
  8  ω    -83.00 -44.00   0.50    0.55    --  -98.80  72.00 120.00   78
  9  ω    -88.00 -37.00   0.50    0.55    --  -98.80  72.00 -30.00  102
 10  ω    -93.00 -59.00   0.50    0.55    --  -98.80  72.00 -60.00   68
 11  ω   -111.00  -9.00   0.50    0.55    --  -98.80  72.00 150.00  204
 12  ω   -113.00 -13.00   0.50    0.55    --  -98.80  19.00   0.00  200
 13  ω    -89.00 -37.00   0.50    0.55    --  -98.80  57.00  90.00  104
 14  ω   -113.00 -16.00   0.50    0.55    --  -98.80  72.00  90.00  194
 15  ω   -169.00 -88.00   0.50    0.55    --  -98.80 -19.00-180.00  162
 16  ω    -83.00 -57.00   0.50    0.55    --  -98.80  57.00 -90.00   52
 17  ω   -163.00 -88.00   0.50    0.55    --  -98.80 -19.00 120.00  150
 18  ω   -186.00-115.00   0.50    0.55    --  -98.80 -19.00-120.00  142
 19  ω   -113.00 -12.00   0.50    0.55    --  -98.80  72.00 -90.00  202
 20  ω    -80.00 -53.00   0.50    0.55    --  -98.80  19.00  90.00   54
;
_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      0.0703203000
_diffrn_orient_matrix_UB_12      -0.1833755000
_diffrn_orient_matrix_UB_13      -0.0131062000
_diffrn_orient_matrix_UB_21      -0.0098718000
_diffrn_orient_matrix_UB_22      0.0626984000
_diffrn_orient_matrix_UB_23      -0.0973445000
_diffrn_orient_matrix_UB_31      0.1938283000
_diffrn_orient_matrix_UB_32      0.0014202000
_diffrn_orient_matrix_UB_33      -0.0137447000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3242
_reflns_number_total             3574
_reflns_odcompleteness_completeness 97.84
_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.
;
_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         0.175
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C009
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S02, C009
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00F(H00F,H00G), C00I(H00I,H00J), C00M(H00N,H00O)
3.b Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C00B(H00C), C00D(H00D), C00E(H00E), C00H(H00H),
 C00J(H00K), C00K(H00L), C00L(H00M), C00N(H00P), C00O(H00Q), C00P(H00R),
 C00Q(H00S), C00R(H00T), C00S(H00U)
;
_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 0.63315(5) 0.23192(5) 0.94519(3) 0.03073(12) Uani 1 1 d . . . . .
S02 S -0.10634(6) 0.73778(5) 0.62154(2) 0.03403(12) Uani 1 1 d . U . . .
N003 N 0.09213(16) 0.52740(15) 0.83302(8) 0.0236(3) Uani 1 1 d . . . . .
N004 N 0.39806(16) 0.25751(15) 0.84709(8) 0.0272(3) Uani 1 1 d . . . . .
H004 H 0.308418 0.318274 0.819488 0.033 Uiso 1 1 calc R . . . .
N005 N 0.06575(17) 0.40820(16) 0.65480(8) 0.0287(3) Uani 1 1 d . . . . .
H005 H 0.079389 0.313672 0.690185 0.034 Uiso 1 1 calc R . . . .
C006 C -0.08525(19) 0.57867(17) 0.83250(9) 0.0232(3) Uani 1 1 d . . . . .
C007 C 0.45741(19) 0.33178(18) 0.89041(9) 0.0246(3) Uani 1 1 d . . . . .
C008 C 0.3547(2) 0.03048(18) 0.80116(10) 0.0258(3) Uani 1 1 d . . . . .
C009 C -0.05522(19) 0.54393(19) 0.68052(9) 0.0246(3) Uani 1 1 d . U . . .
C00A C -0.14915(19) 0.51315(19) 0.77129(9) 0.0264(3) Uani 1 1 d . . . . .
H00A H -0.277321 0.568212 0.771125 0.032 Uiso 1 1 calc R . . . .
H00B H -0.126965 0.393383 0.791229 0.032 Uiso 1 1 calc R . . . .
C00B C -0.2052(2) 0.68412(18) 0.88569(9) 0.0263(3) Uani 1 1 d . . . . .
H00C H -0.327986 0.717685 0.884303 0.032 Uiso 1 1 calc R . . . .
C00C C 0.15684(19) 0.57790(17) 0.88784(9) 0.0238(3) Uani 1 1 d . . . . .
C00D C -0.1378(2) 0.73831(18) 0.94098(9) 0.0277(3) Uani 1 1 d . . . . .
H00D H -0.215074 0.810669 0.976586 0.033 Uiso 1 1 calc R . . . .
C00E C 0.1734(2) 0.06509(19) 0.83194(11) 0.0316(3) Uani 1 1 d . . . . .
H00E H 0.125520 0.118357 0.878830 0.038 Uiso 1 1 calc R . . . .
C00F C 0.3579(2) 0.51929(18) 0.88559(10) 0.0283(3) Uani 1 1 d . . . . .
H00F H 0.383777 0.552110 0.933193 0.034 Uiso 1 1 calc R . . . .
H00G H 0.406447 0.579238 0.832869 0.034 Uiso 1 1 calc R . . . .
C00G C 0.3742(2) 0.34547(19) 0.58021(10) 0.0288(3) Uani 1 1 d . . . . .
C00H C 0.0446(2) 0.68409(18) 0.94274(9) 0.0268(3) Uani 1 1 d . . . . .
H00H H 0.091831 0.717971 0.980031 0.032 Uiso 1 1 calc R . . . .
C00I C 0.4737(2) 0.07944(19) 0.84265(11) 0.0310(3) Uani 1 1 d . . . . .
H00I H 0.486406 0.012532 0.900246 0.037 Uiso 1 1 calc R . . . .
H00J H 0.591826 0.056833 0.809517 0.037 Uiso 1 1 calc R . . . .
C00J C 0.4242(2) -0.0514(2) 0.73231(10) 0.0340(4) Uani 1 1 d . . . . .
H00K H 0.544870 -0.074902 0.710693 0.041 Uiso 1 1 calc R . . . .
C00K C 0.4946(2) 0.2261(2) 0.53459(11) 0.0385(4) Uani 1 1 d . . . . .
H00L H 0.453023 0.181253 0.499936 0.046 Uiso 1 1 calc R . . . .
C00L C 0.0635(2) 0.0212(2) 0.79365(12) 0.0393(4) Uani 1 1 d . . . . .
H00M H -0.058006 0.047622 0.813931 0.047 Uiso 1 1 calc R . . . .
C00M C 0.1778(2) 0.4058(2) 0.57141(10) 0.0350(4) Uani 1 1 d . . . . .
H00N H 0.145029 0.518250 0.536551 0.042 Uiso 1 1 calc R . . . .
H00O H 0.155337 0.332632 0.541865 0.042 Uiso 1 1 calc R . . . .
C00N C 0.4384(2) 0.4106(2) 0.63135(12) 0.0414(4) Uani 1 1 d . . . . .
H00P H 0.359503 0.492109 0.661614 0.050 Uiso 1 1 calc R . . . .
C00O C 0.6762(2) 0.1730(2) 0.54016(13) 0.0491(5) Uani 1 1 d . . . . .
H00Q H 0.756201 0.094093 0.508668 0.059 Uiso 1 1 calc R . . . .
C00P C 0.3141(3) -0.0988(2) 0.69532(12) 0.0455(5) Uani 1 1 d . . . . .
H00R H 0.362246 -0.156098 0.649889 0.055 Uiso 1 1 calc R . . . .
C00Q C 0.1339(3) -0.0614(2) 0.72556(13) 0.0461(5) Uani 1 1 d . . . . .
H00S H 0.060400 -0.091793 0.700077 0.055 Uiso 1 1 calc R . . . .
C00R C 0.7382(3) 0.2368(3) 0.59208(13) 0.0568(6) Uani 1 1 d . . . . .
H00T H 0.859980 0.200207 0.596490 0.068 Uiso 1 1 calc R . . . .
C00S C 0.6192(3) 0.3552(3) 0.63769(14) 0.0606(6) Uani 1 1 d . . . . .
H00U H 0.661171 0.398238 0.673073 0.073 Uiso 1 1 calc R . . . .


_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 C007 1.6709(15) . ?
S02 C009 1.6647(15) . ?
N003 C006 1.3383(19) . ?
N003 C00C 1.3460(18) . ?
N004 C007 1.3172(19) . ?
N004 C00I 1.4583(18) . ?
N005 C009 1.3265(19) . ?
N005 C00M 1.461(2) . ?
C006 C00A 1.5121(19) . ?
C006 C00B 1.388(2) . ?
C007 C00F 1.523(2) . ?
C008 C00E 1.392(2) . ?
C008 C00I 1.507(2) . ?
C008 C00J 1.383(2) . ?
C009 C00A 1.515(2) . ?
C00B C00D 1.387(2) . ?
C00C C00F 1.510(2) . ?
C00C C00H 1.390(2) . ?
C00D C00H 1.379(2) . ?
C00E C00L 1.384(2) . ?
C00G C00K 1.386(2) . ?
C00G C00M 1.505(2) . ?
C00G C00N 1.381(2) . ?
C00J C00P 1.391(2) . ?
C00K C00O 1.384(3) . ?
C00L C00Q 1.377(3) . ?
C00N C00S 1.379(3) . ?
C00O C00R 1.370(3) . ?
C00P C00Q 1.381(3) . ?
C00R C00S 1.377(3) . ?

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
C006 N003 C00C 118.98(12) . . ?
C007 N004 C00I 124.57(13) . . ?
C009 N005 C00M 125.50(14) . . ?
N003 C006 C00A 116.25(12) . . ?
N003 C006 C00B 122.37(13) . . ?
C00B C006 C00A 121.38(13) . . ?
N004 C007 S01 123.38(11) . . ?
N004 C007 C00F 115.43(13) . . ?
C00F C007 S01 121.17(10) . . ?
C00E C008 C00I 120.68(14) . . ?
C00J C008 C00E 118.76(15) . . ?
C00J C008 C00I 120.55(14) . . ?
N005 C009 S02 125.09(12) . . ?
N005 C009 C00A 115.06(13) . . ?
C00A C009 S02 119.85(11) . . ?
C006 C00A C009 111.71(12) . . ?
C00D C00B C006 118.46(14) . . ?
N003 C00C C00F 117.37(12) . . ?
N003 C00C C00H 121.78(13) . . ?
C00H C00C C00F 120.83(13) . . ?
C00H C00D C00B 119.48(13) . . ?
C00L C00E C008 120.82(16) . . ?
C00C C00F C007 116.97(12) . . ?
C00K C00G C00M 119.96(15) . . ?
C00N C00G C00K 118.91(16) . . ?
C00N C00G C00M 121.10(15) . . ?
C00D C00H C00C 118.91(13) . . ?
N004 C00I C008 110.48(12) . . ?
C008 C00J C00P 120.21(16) . . ?
C00O C00K C00G 120.58(18) . . ?
C00Q C00L C00E 120.08(17) . . ?
N005 C00M C00G 112.20(13) . . ?
C00S C00N C00G 120.21(18) . . ?
C00R C00O C00K 120.00(18) . . ?
C00Q C00P C00J 120.46(17) . . ?
C00L C00Q C00P 119.63(16) . . ?
C00O C00R C00S 119.70(18) . . ?
C00R C00S C00N 120.57(19) . . ?

_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 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# 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_2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2121289'
loop_
_audit_author_name
_audit_author_address
'Nan Zheng'
;South China University of Technology
China
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-01-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_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         'C24 H24 N2 S2'
_chemical_formula_sum            'C24 H24 N2 S2'
_chemical_formula_weight         404.57
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0154(3)
_cell_length_b                   10.7382(2)
_cell_length_c                   38.8755(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.253(3)
_cell_angle_gamma                90
_cell_volume                     4163.40(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7898
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.7830
_cell_measurement_theta_min      4.4640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71291
_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            ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            10293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.355
_diffrn_reflns_theta_min         4.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   8.00   0.25    0.50    --    5.00  19.00-120.00  104
  2  ω     31.00  57.00   0.25    0.50    --    5.00  19.00-120.00  104
  3  ω    -72.00 -18.00   0.25    0.50    --  -41.80 -34.00-133.36  216
  4  ω    -66.00  13.00   0.25    0.50    --  -41.80  57.00-150.00  316
  5  ω     18.00  43.00   0.25    0.50    --  -41.80  57.00-150.00  100
  6  ω   -121.00 -18.00   0.25    0.50    --  -41.80 -34.00 -54.53  412
  7  ω   -123.00 -41.00   0.25    0.50    -- -102.90  57.00  90.00  328
  8  ω   -115.00 -31.00   0.25    0.50    -- -102.90  72.00-150.00  336
  9  ω   -120.00 -35.00   0.25    0.50    -- -102.90  19.00 -30.00  340
 10  ω    -86.00 -54.00   0.25    0.50    -- -102.90  57.00-150.00  128
 11  ω    -42.00 -14.00   0.25    0.50    -- -102.90  57.00-150.00  112
 12  ω   -108.00 -14.00   0.25    0.50    -- -102.90  37.00  60.00  376
 13  ω    -39.00 -14.00   0.25    0.50    -- -102.90  72.00  60.00  100
 14  ω   -126.00-100.00   0.25    0.50    -- -102.90  57.00-150.00  104
 15  ω   -191.00-122.00   0.25    0.50    -- -102.90 -57.00 -60.00  276
 16  ω   -119.00 -14.00   0.25    0.50    -- -102.90  19.00-120.00  420
 17  ω   -125.00 -41.00   0.25    0.50    -- -102.90  72.00   0.00  336
 18  ω    -56.00 -20.00   0.25    0.50    -- -102.90  72.00-180.00  144
 19  ω   -190.00 -94.00   0.25    0.50    -- -102.90 -72.00 150.00  384
 20  ω   -180.00-154.00   0.25    0.50    -- -102.90 -72.00-150.00  104
 21  ω   -107.00 -59.00   0.25    0.50    -- -102.90  72.00 -60.00  192
;
_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      -0.0529745000
_diffrn_orient_matrix_UB_12      0.1268366000
_diffrn_orient_matrix_UB_13      -0.0137928000
_diffrn_orient_matrix_UB_21      -0.0241626000
_diffrn_orient_matrix_UB_22      0.0400056000
_diffrn_orient_matrix_UB_23      0.0369779000
_diffrn_orient_matrix_UB_31      0.1431208000
_diffrn_orient_matrix_UB_32      0.0537310000
_diffrn_orient_matrix_UB_33      0.0050817000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8818
_reflns_number_total             10293
_reflns_special_details          
;
 _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         0.634
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.029
_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)+(0.1385P)²+8.4511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2283
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00a,H00d), C00Q(H00e,H00g), C00S(H00n,H00o), C00T(H00h,H00i), C00X(H00p,
 H00q), C012(H01j,H01k), C016(H01a,H01b), C01K(H01o,H01p)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N007(H007), N008(H008), C009(H009), C00B(H00B),
 C00C(H00C), C00F(H00F), C00I(H00j), C00J(H00k), C00L(H00L), C00M(H00M),
 C00R(H00R), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C013(H013), C014(H014), C015(H015), C018(H018), C01A(H01l), C01B(H01c),
 C01C(H01d), C01D(H01e), C01E(H01f), C01F(H01m), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01n)
;
_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 0.83279(14) -0.02056(12) 0.39396(3) 0.0314(3) Uani 1 1 d . . . . .
S02 S 0.59818(15) 0.47850(12) 0.39484(3) 0.0327(3) Uani 1 1 d . . . . .
S03 S 0.65429(14) 0.07949(12) 0.58181(3) 0.0324(3) Uani 1 1 d . . . . .
S04 S 0.90351(14) 0.57930(12) 0.58259(3) 0.0337(3) Uani 1 1 d . . . . .
N005 N 0.7158(5) -0.1603(4) 0.58797(9) 0.0309(10) Uani 1 1 d . . . . .
H005 H 0.758384 -0.223064 0.580681 0.037 Uiso 1 1 calc R . . . .
N006 N 0.6447(5) 0.7153(4) 0.38356(10) 0.0293(9) Uani 1 1 d . . . . .
H006 H 0.687665 0.782899 0.388911 0.035 Uiso 1 1 calc R . . . .
N007 N 0.8461(4) 0.3397(4) 0.59005(10) 0.0261(9) Uani 1 1 d . . . . .
H007 H 0.798199 0.276318 0.583218 0.031 Uiso 1 1 calc R . . . .
N008 N 0.7820(5) 0.2181(4) 0.38395(10) 0.0319(10) Uani 1 1 d . . . . .
H008 H 0.742082 0.285221 0.389409 0.038 Uiso 1 1 calc R . . . .
C009 C 0.7365(5) 0.5456(4) 0.49170(11) 0.0243(10) Uani 1 1 d . . . . .
H009 H 0.799425 0.484540 0.487946 0.029 Uiso 1 1 calc R . . . .
C00A C 0.7081(5) 0.6374(5) 0.46692(11) 0.0246(10) Uani 1 1 d . . . . .
C00B C 0.8659(5) 0.2309(5) 0.47250(11) 0.0266(10) Uani 1 1 d . . . . .
H00B H 0.874282 0.292611 0.456041 0.032 Uiso 1 1 calc R . . . .
C00C C 0.7601(5) 0.0458(5) 0.49103(11) 0.0258(10) Uani 1 1 d . . . . .
H00C H 0.695897 -0.016354 0.487089 0.031 Uiso 1 1 calc R . . . .
C00D C 0.6724(5) 0.5431(4) 0.52212(11) 0.0223(10) Uani 1 1 d . . . . .
C00E C 0.8439(5) 0.0448(5) 0.52160(11) 0.0264(11) Uani 1 1 d . . . . .
C00F C 0.9393(5) 0.1388(5) 0.52727(12) 0.0287(11) Uani 1 1 d . . . . .
H00F H 0.997072 0.138623 0.547419 0.034 Uiso 1 1 calc R . . . .
C00G C 0.8937(5) 0.2990(4) 0.65250(12) 0.0254(10) Uani 1 1 d . . . . .
C00H C 0.8385(5) -0.0605(5) 0.54697(12) 0.0284(11) Uani 1 1 d . . . . .
H00A H 0.925796 -0.067389 0.559843 0.034 Uiso 1 1 calc R . . . .
H00D H 0.823014 -0.137160 0.534000 0.034 Uiso 1 1 calc R . . . .
C00I C 0.5800(6) 0.6350(5) 0.52762(12) 0.0299(11) Uani 1 1 d . . . . .
H00J H 0.536561 0.634737 0.547766 0.036 Uiso 1 1 calc R . . . .
C00J C 0.6157(5) 0.7294(5) 0.47295(12) 0.0274(11) Uani 1 1 d . . . . .
H00K H 0.596804 0.791948 0.456682 0.033 Uiso 1 1 calc R . . . .
C00K C 0.7703(5) 0.1377(5) 0.46621(11) 0.0239(10) Uani 1 1 d . . . . .
C00L C 0.7982(6) 0.3791(5) 0.66383(13) 0.0329(12) Uani 1 1 d . . . . .
H00L H 0.765175 0.443725 0.649564 0.040 Uiso 1 1 calc R . . . .
C00M C 0.6723(6) -0.2940(5) 0.67263(12) 0.0334(12) Uani 1 1 d . . . . .
H00M H 0.602275 -0.347564 0.665481 0.040 Uiso 1 1 calc R . . . .
C00N C 0.7103(5) -0.2020(5) 0.65044(11) 0.0268(11) Uani 1 1 d . . . . .
C00O C 0.7642(5) 0.1185(5) 0.40206(11) 0.0286(11) Uani 1 1 d . . . . .
C00P C 0.8175(5) 0.4470(4) 0.57399(11) 0.0219(10) Uani 1 1 d . . . . .
C00Q C 0.8651(6) 0.2239(5) 0.35500(13) 0.0342(12) Uani 1 1 d . . . . .
H00E H 0.861775 0.144250 0.343193 0.041 Uiso 1 1 calc R . . . .
H00G H 0.957413 0.239523 0.363728 0.041 Uiso 1 1 calc R . . . .
C00R C 0.5517(6) 0.7286(5) 0.50289(12) 0.0314(12) Uani 1 1 d . . . . .
H00R H 0.489661 0.790404 0.506690 0.038 Uiso 1 1 calc R . . . .
C00S C 0.9506(6) 0.3187(5) 0.61812(12) 0.0282(11) Uani 1 1 d . . . . .
H00N H 1.010521 0.389824 0.619868 0.034 Uiso 1 1 calc R . . . .
H00O H 1.002616 0.246101 0.612825 0.034 Uiso 1 1 calc R . . . .
C00T C 0.6306(6) -0.1832(5) 0.61595(11) 0.0280(11) Uani 1 1 d . . . . .
H00H H 0.576314 -0.256590 0.610467 0.034 Uiso 1 1 calc R . . . .
H00I H 0.570421 -0.113100 0.617599 0.034 Uiso 1 1 calc R . . . .
C00U C 0.7333(5) -0.0514(5) 0.57279(11) 0.0255(11) Uani 1 1 d . . . . .
C00V C 0.9405(6) 0.2018(5) 0.67438(12) 0.0302(12) Uani 1 1 d . . . . .
H00V H 1.002020 0.145136 0.666955 0.036 Uiso 1 1 calc R . . . .
C00W C 0.6732(5) 0.6166(4) 0.40282(12) 0.0236(10) Uani 1 1 d . . . . .
C00X C 0.7751(5) 0.6357(5) 0.43349(12) 0.0282(11) Uani 1 1 d . . . . .
H00P H 0.821658 0.713907 0.430917 0.034 Uiso 1 1 calc R . . . .
H00Q H 0.840805 0.569189 0.434307 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.8160(6) -0.1233(5) 0.66142(13) 0.0326(12) Uani 1 1 d . . . . .
H00Y H 0.841299 -0.060277 0.646950 0.039 Uiso 1 1 calc R . . . .
C00Z C 0.4771(6) 0.9157(6) 0.32250(12) 0.0362(13) Uani 1 1 d . . . . .
H00Z H 0.397557 0.913740 0.333116 0.043 Uiso 1 1 calc R . . . .
C010 C 0.6904(6) 0.8268(5) 0.31365(14) 0.0368(13) Uani 1 1 d . . . . .
H010 H 0.754021 0.764145 0.317811 0.044 Uiso 1 1 calc R . . . .
C011 C 0.9488(6) 0.2327(5) 0.50304(12) 0.0307(12) Uani 1 1 d . . . . .
H011 H 1.010670 0.296664 0.507312 0.037 Uiso 1 1 calc R . . . .
C012 C 0.6965(6) 0.4381(5) 0.54758(12) 0.0304(11) Uani 1 1 d . . . . .
H01J H 0.704560 0.361782 0.534577 0.036 Uiso 1 1 calc R . . . .
H01K H 0.617358 0.429981 0.560037 0.036 Uiso 1 1 calc R . . . .
C013 C 0.7513(6) 0.3645(6) 0.69596(14) 0.0390(13) Uani 1 1 d . . . . .
H013 H 0.686476 0.418380 0.703052 0.047 Uiso 1 1 calc R . . . .
C014 C 0.8011(7) 0.2693(6) 0.71759(13) 0.0396(13) Uani 1 1 d . . . . .
H014 H 0.770482 0.259296 0.739302 0.048 Uiso 1 1 calc R . . . .
C015 C 0.8970(6) 0.1890(5) 0.70653(13) 0.0349(12) Uani 1 1 d . . . . .
H015 H 0.932023 0.125957 0.721096 0.042 Uiso 1 1 calc R . . . .
C016 C 0.6801(5) 0.1356(5) 0.43250(11) 0.0268(10) Uani 1 1 d . . . . .
H01A H 0.630304 0.212980 0.429879 0.032 Uiso 1 1 calc R . . . .
H01B H 0.616227 0.067784 0.432960 0.032 Uiso 1 1 calc R . . . .
C017 C 0.5710(6) 0.8225(5) 0.32937(13) 0.0352(13) Uani 1 1 d . . . . .
C018 C 0.6887(6) 0.3265(5) 0.31403(13) 0.0342(12) Uani 1 1 d . . . . .
H018 H 0.628522 0.266139 0.320080 0.041 Uiso 1 1 calc R . . . .
C019 C 0.8185(5) 0.3256(5) 0.32952(12) 0.0271(10) Uani 1 1 d . . . . .
C01A C 0.4995(7) 1.0113(6) 0.30021(13) 0.0450(15) Uani 1 1 d . . . . .
H01L H 0.434602 1.072333 0.295484 0.054 Uiso 1 1 calc R . . . .
C01B C 0.9086(6) 0.4147(5) 0.32039(13) 0.0349(12) Uani 1 1 d . . . . .
H01C H 0.996316 0.414805 0.330589 0.042 Uiso 1 1 calc R . . . .
C01C C 0.7352(7) 0.5039(6) 0.28037(14) 0.0445(15) Uani 1 1 d . . . . .
H01D H 0.707768 0.563262 0.263793 0.053 Uiso 1 1 calc R . . . .
C01D C 0.8431(7) -0.2295(5) 0.71601(13) 0.0392(14) Uani 1 1 d . . . . .
H01E H 0.886916 -0.238262 0.738024 0.047 Uiso 1 1 calc R . . . .
C01E C 0.8837(6) -0.1386(6) 0.69391(14) 0.0404(14) Uani 1 1 d . . . . .
H01F H 0.956432 -0.087776 0.700862 0.048 Uiso 1 1 calc R . . . .
C01F C 0.6182(7) 1.0167(6) 0.28482(13) 0.0445(15) Uani 1 1 d . . . . .
H01M H 0.633815 1.081697 0.269893 0.053 Uiso 1 1 calc R . . . .
C01G C 0.6462(7) 0.4159(6) 0.28962(13) 0.0411(14) Uani 1 1 d . . . . .
H01G H 0.558195 0.416033 0.279651 0.049 Uiso 1 1 calc R . . . .
C01H C 0.8666(7) 0.5051(6) 0.29561(13) 0.0406(14) Uani 1 1 d . . . . .
H01H H 0.926327 0.565649 0.289394 0.049 Uiso 1 1 calc R . . . .
C01I C 0.7380(7) -0.3066(5) 0.70536(13) 0.0400(14) Uani 1 1 d . . . . .
H01I H 0.710869 -0.367617 0.720200 0.048 Uiso 1 1 calc R . . . .
C01J C 0.7141(7) 0.9245(6) 0.29180(13) 0.0426(14) Uani 1 1 d . . . . .
H01N H 0.794718 0.928407 0.281727 0.051 Uiso 1 1 calc R . . . .
C01K C 0.5442(7) 0.7181(6) 0.35347(14) 0.0421(15) Uani 1 1 d . . . . .
H01O H 0.455648 0.728384 0.361285 0.051 Uiso 1 1 calc R . . . .
H01P H 0.545789 0.639519 0.341219 0.051 Uiso 1 1 calc R . . . .


_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 C00O 1.685(5) . ?
S02 C00W 1.678(5) . ?
S03 C00U 1.666(5) . ?
S04 C00P 1.679(5) . ?
N005 C00T 1.463(7) . ?
N005 C00U 1.328(7) . ?
N006 C00W 1.314(6) . ?
N006 C01K 1.472(6) . ?
N007 C00P 1.329(6) . ?
N007 C00S 1.459(6) . ?
N008 C00O 1.302(7) . ?
N008 C00Q 1.461(7) . ?
C009 C00A 1.389(6) . ?
C009 C00D 1.397(6) . ?
C00A C00J 1.388(7) . ?
C00A C00X 1.517(7) . ?
C00B C00K 1.391(7) . ?
C00B C011 1.385(7) . ?
C00C C00E 1.390(7) . ?
C00C C00K 1.390(6) . ?
C00D C00I 1.383(7) . ?
C00D C012 1.506(6) . ?
C00E C00F 1.394(8) . ?
C00E C00H 1.505(7) . ?
C00F C011 1.389(7) . ?
C00G C00L 1.388(7) . ?
C00G C00S 1.515(7) . ?
C00G C00V 1.401(7) . ?
C00H C00U 1.523(7) . ?
C00I C00R 1.402(7) . ?
C00J C00R 1.379(7) . ?
C00K C016 1.523(6) . ?
C00L C013 1.384(7) . ?
C00M C00N 1.387(7) . ?
C00M C01I 1.384(7) . ?
C00N C00T 1.510(6) . ?
C00N C00Y 1.391(8) . ?
C00O C016 1.525(7) . ?
C00P C012 1.518(7) . ?
C00Q C019 1.519(7) . ?
C00V C015 1.367(7) . ?
C00W C00X 1.510(7) . ?
C00Y C01E 1.388(7) . ?
C00Z C017 1.383(8) . ?
C00Z C01A 1.375(8) . ?
C010 C017 1.393(9) . ?
C010 C01J 1.384(8) . ?
C013 C014 1.387(8) . ?
C014 C015 1.388(9) . ?
C017 C01K 1.501(8) . ?
C018 C019 1.382(8) . ?
C018 C01G 1.389(8) . ?
C019 C01B 1.384(7) . ?
C01A C01F 1.379(10) . ?
C01B C01H 1.405(8) . ?
C01C C01G 1.369(9) . ?
C01C C01H 1.392(9) . ?
C01D C01E 1.386(9) . ?
C01D C01I 1.373(9) . ?
C01F C01J 1.389(9) . ?

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
C00U N005 C00T 126.0(4) . . ?
C00W N006 C01K 124.5(5) . . ?
C00P N007 C00S 126.4(4) . . ?
C00O N008 C00Q 124.6(5) . . ?
C00A C009 C00D 121.3(4) . . ?
C009 C00A C00X 120.5(5) . . ?
C00J C00A C009 119.1(4) . . ?
C00J C00A C00X 120.5(4) . . ?
C011 C00B C00K 120.6(5) . . ?
C00E C00C C00K 121.4(5) . . ?
C009 C00D C012 120.8(4) . . ?
C00I C00D C009 118.9(4) . . ?
C00I C00D C012 120.1(5) . . ?
C00C C00E C00F 118.7(4) . . ?
C00C C00E C00H 120.7(5) . . ?
C00F C00E C00H 120.4(4) . . ?
C011 C00F C00E 120.4(4) . . ?
C00L C00G C00S 121.3(4) . . ?
C00L C00G C00V 118.1(5) . . ?
C00V C00G C00S 120.5(5) . . ?
C00E C00H C00U 116.9(4) . . ?
C00D C00I C00R 120.1(5) . . ?
C00R C00J C00A 120.4(5) . . ?
C00B C00K C016 120.5(4) . . ?
C00C C00K C00B 118.8(4) . . ?
C00C C00K C016 120.7(5) . . ?
C013 C00L C00G 121.2(5) . . ?
C01I C00M C00N 120.5(6) . . ?
C00M C00N C00T 119.7(5) . . ?
C00M C00N C00Y 119.1(5) . . ?
C00Y C00N C00T 121.1(5) . . ?
N008 C00O S01 123.3(4) . . ?
N008 C00O C016 115.7(4) . . ?
C016 C00O S01 121.0(4) . . ?
N007 C00P S04 123.7(4) . . ?
N007 C00P C012 112.8(4) . . ?
C012 C00P S04 123.4(4) . . ?
N008 C00Q C019 111.7(5) . . ?
C00J C00R C00I 120.2(5) . . ?
N007 C00S C00G 112.3(4) . . ?
N005 C00T C00N 112.7(5) . . ?
N005 C00U S03 124.4(4) . . ?
N005 C00U C00H 111.3(4) . . ?
C00H C00U S03 124.3(4) . . ?
C015 C00V C00G 120.9(5) . . ?
N006 C00W S02 122.5(4) . . ?
N006 C00W C00X 115.8(4) . . ?
C00X C00W S02 121.7(4) . . ?
C00W C00X C00A 111.0(4) . . ?
C01E C00Y C00N 120.2(5) . . ?
C01A C00Z C017 120.9(6) . . ?
C01J C010 C017 119.7(6) . . ?
C00B C011 C00F 119.9(5) . . ?
C00D C012 C00P 117.9(4) . . ?
C00L C013 C014 119.9(5) . . ?
C013 C014 C015 119.4(5) . . ?
C00V C015 C014 120.5(5) . . ?
C00K C016 C00O 110.1(4) . . ?
C00Z C017 C010 119.2(5) . . ?
C00Z C017 C01K 120.2(6) . . ?
C010 C017 C01K 120.5(6) . . ?
C019 C018 C01G 121.3(5) . . ?
C018 C019 C00Q 120.7(5) . . ?
C018 C019 C01B 119.5(5) . . ?
C01B C019 C00Q 119.7(5) . . ?
C00Z C01A C01F 120.2(6) . . ?
C019 C01B C01H 119.5(5) . . ?
C01G C01C C01H 120.5(5) . . ?
C01I C01D C01E 119.9(5) . . ?
C01D C01E C00Y 120.0(6) . . ?
C01A C01F C01J 119.5(6) . . ?
C01C C01G C018 119.4(6) . . ?
C01C C01H C01B 119.8(5) . . ?
C01D C01I C00M 120.3(5) . . ?
C010 C01J C01F 120.4(6) . . ?
N006 C01K C017 111.3(5) . . ?

_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 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5610 3699 22664 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4390 3695 22664 nmt 1.0003 -0.0006 0.0000 -0.0007 -0.9998 -0.0001 -0.6968
0.0055 -0.9996

_twin_special_details            
;
Component 2 rotated by 179.9286° 
 around [0.94 -0.00 -0.33] (reciprocal) or [1.00 0.00 0.00] (direct)
;
