# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2225162'
loop_
_audit_author_name
_audit_author_address
'Nan Zheng'
;South China University of Technology
China
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_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         'C29 H26 N2 S2'
_chemical_formula_sum            'C29 H26 Cl0.12 N2 O0.12 S2'
_chemical_formula_weight         473.07
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   33.855(2)
_cell_length_b                   8.1449(5)
_cell_length_c                   17.6248(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.650(5)
_cell_angle_gamma                90
_cell_volume                     4827.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2960
_cell_measurement_theta_min      2.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75824
_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    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1993
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28605
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.863
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  38.00   0.50    7.00    --    0.00   5.00 -89.00   50
  2  ω    -62.00 -37.00   0.50    7.00    --    0.00  -5.00  94.00   50
  3  ω     18.00  43.00   0.50   28.00    --    5.00   5.00 -89.00   50
  4  ω    -57.00 -32.00   0.50   28.00    --    5.00  -5.00  94.00   50
  5  ω    -81.00 -55.00   0.50   28.00    --  -98.80   5.00 -89.00   52
  6  ω    -52.00  -2.00   0.50    7.00    --    0.00 -72.00 120.00  100
  7  ω    -77.00   8.00   0.50    7.00    --    0.00 -38.00 -30.00  170
  8  ω    -88.00   6.00   0.50    7.00    --    0.00 -72.00-120.00  188
  9  ω   -113.00 -51.00   0.50   28.00    --  -98.80  72.00  60.00  124
 10  ω    -39.00  -9.00   0.50   28.00    --  -98.80  72.00 150.00   60
 11  ω   -102.00 -76.00   0.50   28.00    --  -98.80  72.00 150.00   52
 12  ω   -108.00 -52.00   0.50   28.00    --  -98.80  72.00  90.00  112
 13  ω   -111.00 -36.00   0.50   28.00    --  -98.80  72.00  30.00  150
 14  ω   -112.00 -38.00   0.50   28.00    --  -98.80  72.00   0.00  148
 15  ω   -112.00  -9.00   0.50   28.00    --  -98.80  19.00 -60.00  206
 16  ω   -131.00 -85.00   0.50   28.00    --  -98.80 -19.00 -90.00   92
 17  ω   -101.00 -53.00   0.50   28.00    --  -98.80  72.00 120.00   96
 18  ω   -107.00 -10.00   0.50   28.00    --  -98.80  19.00  30.00  194
 19  ω    -96.00 -38.00   0.50   28.00    --  -98.80  38.00 -60.00  116
;
_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      0.0335648000
_diffrn_orient_matrix_UB_12      0.0136686000
_diffrn_orient_matrix_UB_13      0.0666114000
_diffrn_orient_matrix_UB_21      0.0310464000
_diffrn_orient_matrix_UB_22      0.0014419000
_diffrn_orient_matrix_UB_23      -0.0573217000
_diffrn_orient_matrix_UB_31      -0.0027799000
_diffrn_orient_matrix_UB_32      0.1887020000
_diffrn_orient_matrix_UB_33      -0.0046085000
_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                5517
_reflns_number_total             9419
_reflns_odcompleteness_completeness 99.19
_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         3.047
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1658
_refine_ls_restrained_S_all      1.376
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3803
_refine_ls_wR_factor_ref         0.4115
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01N(H01S,H01T)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N007(H007), N008(H008), C009(H009), C00A(H00A),
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C016(H016), C01B(H01M), C01D(H01N), C01E(H01E), C01F(H01F), C01G(H01O),
 C01H(H01H), C01I(H01I), C01L(H01Q), C01M(H01R), C01P(H01P), C01Q(H01U)
2.c Idealised Me refined as rotating group:
 C01R(H01C,H01D,H01G), C01S(H01V,H01W,H01X), C01T(H01Y,H,HA), C01U(H01J,H01K,
 H01L)
;
_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 0.08560(5) 1.2064(2) 0.05128(9) 0.0380(5) Uani 1 1 d . . . . .
S02 S 0.33275(5) 1.2088(2) 0.59243(8) 0.0375(5) Uani 1 1 d . . . . .
S03 S 0.16541(5) 0.4477(2) 0.40317(8) 0.0376(5) Uani 1 1 d . . . . .
S04 S 0.41374(5) 0.4466(2) 0.95770(9) 0.0399(5) Uani 1 1 d . . . . .
N005 N 0.15991(14) 0.2045(7) 0.5031(3) 0.0336(12) Uani 1 1 d . . . . .
H005 H 0.151064 0.107863 0.511194 0.040 Uiso 1 1 calc R . . . .
N006 N 0.34035(15) 0.9664(7) 0.4926(3) 0.0332(12) Uani 1 1 d . . . . .
H006 H 0.349640 0.870213 0.485220 0.040 Uiso 1 1 calc R . . . .
N007 N 0.13831(14) 0.9657(7) 0.0455(3) 0.0340(12) Uani 1 1 d . . . . .
H007 H 0.143837 0.872003 0.026824 0.041 Uiso 1 1 calc R . . . .
N008 N 0.36205(15) 0.2005(7) 0.9562(3) 0.0391(13) Uani 1 1 d . . . . .
H008 H 0.356337 0.105348 0.973085 0.047 Uiso 1 1 calc R . . . .
C009 C 0.07743(19) 0.7284(9) 0.0045(4) 0.0387(15) Uani 1 1 d . . . . .
H009 H 0.097357 0.690412 0.041025 0.046 Uiso 1 1 calc R . . . .
C00A C 0.31954(17) 1.1286(8) 0.2962(3) 0.0327(14) Uani 1 1 d . . . . .
H00A H 0.331506 1.130484 0.251349 0.039 Uiso 1 1 calc R . . . .
C00B C 0.20647(18) 1.0701(8) 0.0629(3) 0.0319(14) Uani 1 1 d . . . . .
H00B H 0.210665 1.032494 0.014686 0.038 Uiso 1 1 calc R . . . .
C00C C 0.33852(18) 1.0488(8) 0.3598(3) 0.0321(13) Uani 1 1 d . . . . .
H00C H 0.362956 0.998036 0.357529 0.038 Uiso 1 1 calc R . . . .
C00D C 0.23663(17) 1.1503(9) 0.1095(3) 0.0338(14) Uani 1 1 d . . . . .
H00D H 0.261134 1.165683 0.091513 0.041 Uiso 1 1 calc R . . . .
C00E C 0.21724(18) 0.3562(8) 0.5649(3) 0.0317(14) Uani 1 1 d . . . . .
H00E H 0.229161 0.349768 0.520037 0.038 Uiso 1 1 calc R . . . .
C00F C 0.16963(18) 1.0477(8) 0.0908(3) 0.0321(14) Uani 1 1 d . . . . .
C00G C 0.42507(19) -0.0280(8) 0.9966(4) 0.0394(15) Uani 1 1 d . . . . .
H00G H 0.406536 -0.063089 0.956844 0.047 Uiso 1 1 calc R . . . .
C00H C 0.23127(18) 1.2073(8) 0.1810(3) 0.0328(14) Uani 1 1 d . . . . .
C00I C 0.32038(18) 1.0456(7) 0.4279(3) 0.0308(14) Uani 1 1 d . . . . .
C00J C 0.23681(17) 0.4347(8) 0.6276(3) 0.0332(14) Uani 1 1 d . . . . .
H00J H 0.261636 0.481062 0.624086 0.040 Uiso 1 1 calc R . . . .
C00K C 0.26591(19) 0.3977(9) 0.8873(3) 0.0379(15) Uani 1 1 d . . . . .
H00K H 0.241817 0.420524 0.905626 0.046 Uiso 1 1 calc R . . . .
C00L C 0.16434(18) 1.1027(8) 0.1640(3) 0.0337(14) Uani 1 1 d . . . . .
H00L H 0.140297 1.085431 0.183504 0.040 Uiso 1 1 calc R . . . .
C00M C 0.3608(2) 0.7379(8) 0.6142(3) 0.0363(15) Uani 1 1 d . . . . .
H00M H 0.340942 0.698032 0.577907 0.044 Uiso 1 1 calc R . . . .
C00N C 0.18304(18) 0.3682(9) 0.6989(3) 0.0367(15) Uani 1 1 d . . . . .
H00N H 0.171468 0.370379 0.744254 0.044 Uiso 1 1 calc R . . . .
C00O C 0.33726(18) 0.3269(8) 0.8344(3) 0.0340(14) Uani 1 1 d . . . . .
H00O H 0.361012 0.299861 0.815738 0.041 Uiso 1 1 calc R . . . .
C00P C 0.1388(2) -0.0233(9) 0.3817(3) 0.0390(15) Uani 1 1 d . . . . .
H00P H 0.158486 -0.062790 0.418311 0.047 Uiso 1 1 calc R . . . .
C00Q C 0.22022(19) 0.4458(8) 0.6958(3) 0.0373(15) Uani 1 1 d . . . . .
C00R C 0.27109(19) 0.4451(8) 0.8135(3) 0.0344(14) Uani 1 1 d . . . . .
C00S C 0.28297(18) 1.2058(8) 0.2981(3) 0.0337(14) Uani 1 1 d . . . . .
C00T C 0.33149(18) 0.2857(8) 0.9094(3) 0.0322(14) Uani 1 1 d . . . . .
C00U C 0.18027(18) 0.2872(8) 0.5677(3) 0.0325(14) Uani 1 1 d . . . . .
C00V C 0.16381(19) 0.2903(8) 0.6367(3) 0.0368(15) Uani 1 1 d . . . . .
H00V H 0.139584 0.238811 0.640353 0.044 Uiso 1 1 calc R . . . .
C00W C 0.26546(18) 1.1981(9) 0.3652(3) 0.0373(15) Uani 1 1 d . . . . .
H00W H 0.240986 1.248622 0.367402 0.045 Uiso 1 1 calc R . . . .
C00X C 0.28334(18) 1.1174(9) 0.4290(3) 0.0371(15) Uani 1 1 d . . . . .
H00X H 0.270507 1.111261 0.472852 0.044 Uiso 1 1 calc R . . . .
C00Y C 0.19476(19) 1.1820(9) 0.2069(3) 0.0363(15) Uani 1 1 d . . . . .
H00Y H 0.190745 1.220205 0.255094 0.044 Uiso 1 1 calc R . . . .
C00Z C 0.3083(2) 0.4064(9) 0.7887(3) 0.0391(16) Uani 1 1 d . . . . .
H00Z H 0.313033 0.436196 0.739676 0.047 Uiso 1 1 calc R . . . .
C010 C 0.07309(17) 0.8990(8) -0.0114(3) 0.0318(14) Uani 1 1 d . . . . .
C011 C 0.29524(19) 0.3176(9) 0.9348(3) 0.0396(16) Uani 1 1 d . . . . .
H011 H 0.290499 0.285485 0.983556 0.048 Uiso 1 1 calc R . . . .
C012 C 0.15302(17) 0.2613(8) 0.4308(3) 0.0293(13) Uani 1 1 d . . . . .
C013 C 0.36810(18) 0.9073(9) 0.6187(3) 0.0340(14) Uani 1 1 d . . . . .
C014 C 0.13099(17) 0.1455(9) 0.3773(3) 0.0324(14) Uani 1 1 d . . . . .
C015 C 0.42708(18) 0.1369(8) 1.0174(3) 0.0337(14) Uani 1 1 d . . . . .
C016 C 0.05139(19) 0.6206(9) -0.0355(4) 0.0395(15) Uani 1 1 d . . . . .
H016 H 0.054002 0.509054 -0.024888 0.047 Uiso 1 1 calc R . . . .
C017 C 0.39910(17) 0.2574(8) 0.9760(3) 0.0342(14) Uani 1 1 d . . . . .
C018 C 0.02124(19) 0.6718(9) -0.0914(3) 0.0366(15) Uani 1 1 d . . . . .
C019 C 0.2647(2) 1.3009(9) 0.2292(4) 0.0430(17) Uani 1 1 d . . . . .
H01A H 0.285324 1.327340 0.197335 0.052 Uiso 1 1 calc R . . . .
H01B H 0.254113 1.403401 0.246255 0.052 Uiso 1 1 calc R . . . .
C01A C 0.0883(2) -0.0771(10) 0.2759(3) 0.0414(17) Uani 1 1 d . . . . .
C01B C 0.1177(2) -0.1318(9) 0.3324(3) 0.0410(16) Uani 1 1 d . . . . .
H01M H 0.123167 -0.243497 0.336894 0.049 Uiso 1 1 calc R . . . .
C01C C 0.10066(17) 1.0205(9) 0.0288(3) 0.0335(14) Uani 1 1 d . . . . .
C01D C 0.4510(2) -0.1402(9) 1.0358(4) 0.0433(16) Uani 1 1 d . . . . .
H01N H 0.449362 -0.250445 1.022087 0.052 Uiso 1 1 calc R . . . .
C01E C 0.3824(2) 0.6299(10) 0.6624(4) 0.0437(17) Uani 1 1 d . . . . .
H01E H 0.377570 0.517765 0.657429 0.052 Uiso 1 1 calc R . . . .
C01F C 0.01743(19) 0.8378(10) -0.1056(4) 0.0446(18) Uani 1 1 d . . . . .
H01F H -0.002284 0.874099 -0.143025 0.054 Uiso 1 1 calc R . . . .
C01G C 0.10166(19) 0.1999(9) 0.3195(3) 0.0376(15) Uani 1 1 d . . . . .
H01O H 0.096447 0.311636 0.314176 0.045 Uiso 1 1 calc R . . . .
C01H C 0.39609(18) 0.9646(9) 0.6780(3) 0.0395(16) Uani 1 1 d . . . . .
H01H H 0.400077 1.076785 0.685072 0.047 Uiso 1 1 calc R . . . .
C01I C 0.04241(18) 0.9538(9) -0.0654(4) 0.0413(17) Uani 1 1 d . . . . .
H01I H 0.038598 1.065416 -0.074529 0.050 Uiso 1 1 calc R . . . .
C01J C 0.4796(2) -0.0905(10) 1.0954(4) 0.0422(16) Uani 1 1 d . . . . .
C01K C 0.34652(18) 1.0245(9) 0.5646(3) 0.0349(15) Uani 1 1 d . . . . .
C01L C 0.45587(19) 0.1889(9) 1.0746(4) 0.0424(16) Uani 1 1 d . . . . .
H01Q H 0.458293 0.299678 1.087199 0.051 Uiso 1 1 calc R . . . .
C01M C 0.0807(2) 0.0913(10) 0.2710(4) 0.0457(18) Uani 1 1 d . . . . .
H01R H 0.061027 0.130421 0.234251 0.055 Uiso 1 1 calc R . . . .
C01N C 0.2396(2) 0.5368(8) 0.7636(3) 0.0404(16) Uani 1 1 d . . . . .
H01S H 0.219149 0.570137 0.794600 0.048 Uiso 1 1 calc R . . . .
H01T H 0.251439 0.635920 0.745672 0.048 Uiso 1 1 calc R . . . .
C01O C 0.4119(2) 0.6875(11) 0.7197(4) 0.0459(18) Uani 1 1 d . . . . .
C01P C 0.4178(2) 0.8534(11) 0.7260(4) 0.050(2) Uani 1 1 d . . . . .
H01P H 0.436891 0.893153 0.763623 0.060 Uiso 1 1 calc R . . . .
C01Q C 0.4811(2) 0.0738(10) 1.1132(4) 0.0495(19) Uani 1 1 d . . . . .
H01U H 0.499775 0.109530 1.152558 0.059 Uiso 1 1 calc R . . . .
C01R C -0.0061(2) 0.5496(10) -0.1351(4) 0.0479(18) Uani 1 1 d . . . . .
H01C H 0.003196 0.527302 -0.183488 0.072 Uiso 1 1 calc GR . . . .
H01D H -0.032514 0.594050 -0.143284 0.072 Uiso 1 1 calc GR . . . .
H01G H -0.006389 0.449586 -0.106327 0.072 Uiso 1 1 calc GR . . . .
C01S C 0.5068(2) -0.2135(11) 1.1372(5) 0.061(2) Uani 1 1 d . . . . .
H01V H 0.497571 -0.239023 1.185311 0.092 Uiso 1 1 calc GR . . . .
H01W H 0.533201 -0.168634 1.145992 0.092 Uiso 1 1 calc GR . . . .
H01X H 0.507260 -0.311715 1.107208 0.092 Uiso 1 1 calc GR . . . .
C01T C 0.0654(3) -0.1943(11) 0.2222(4) 0.061(2) Uani 1 1 d . . . . .
H01Y H 0.081790 -0.287052 0.213671 0.091 Uiso 1 1 calc GR . . . .
H H 0.057425 -0.140185 0.174428 0.091 Uiso 1 1 calc GR . . . .
HA H 0.042169 -0.230883 0.243887 0.091 Uiso 1 1 calc GR . . . .
C01U C 0.4366(3) 0.5674(12) 0.7703(5) 0.068(3) Uani 1 1 d . . . . .
H01J H 0.421353 0.470012 0.776463 0.102 Uiso 1 1 calc GR . . . .
H01K H 0.444136 0.616572 0.819410 0.102 Uiso 1 1 calc GR . . . .
H01L H 0.460092 0.539375 0.747381 0.102 Uiso 1 1 calc GR . . . .


_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 C01C 1.660(7) . ?
S02 C01K 1.663(7) . ?
S03 C012 1.663(6) . ?
S04 C017 1.661(7) . ?
N005 C00U 1.429(7) . ?
N005 C012 1.350(7) . ?
N006 C00I 1.412(7) . ?
N006 C01K 1.348(7) . ?
N007 C00F 1.418(7) . ?
N007 C01C 1.350(7) . ?
N008 C00T 1.427(7) . ?
N008 C017 1.345(8) . ?
C009 C010 1.422(9) . ?
C009 C016 1.379(8) . ?
C00A C00C 1.386(8) . ?
C00A C00S 1.392(9) . ?
C00B C00D 1.396(8) . ?
C00B C00F 1.404(9) . ?
C00C C00I 1.411(8) . ?
C00D C00H 1.375(9) . ?
C00E C00J 1.377(8) . ?
C00E C00U 1.378(9) . ?
C00F C00L 1.398(8) . ?
C00G C015 1.391(9) . ?
C00G C01D 1.394(9) . ?
C00H C00Y 1.381(9) . ?
C00H C019 1.536(8) . ?
C00I C00X 1.386(9) . ?
C00J C00Q 1.389(9) . ?
C00K C00R 1.387(9) . ?
C00K C011 1.385(8) . ?
C00L C00Y 1.366(9) . ?
C00M C013 1.402(9) . ?
C00M C01E 1.375(9) . ?
C00N C00Q 1.415(9) . ?
C00N C00V 1.365(8) . ?
C00O C00T 1.399(8) . ?
C00O C00Z 1.358(8) . ?
C00P C014 1.400(9) . ?
C00P C01B 1.379(9) . ?
C00Q C01N 1.491(8) . ?
C00R C00Z 1.416(9) . ?
C00R C01N 1.500(8) . ?
C00S C00W 1.385(9) . ?
C00S C019 1.511(8) . ?
C00T C011 1.379(9) . ?
C00U C00V 1.396(9) . ?
C00W C00X 1.380(8) . ?
C010 C01C 1.483(8) . ?
C010 C01I 1.398(8) . ?
C012 C014 1.474(8) . ?
C013 C01H 1.407(8) . ?
C013 C01K 1.481(8) . ?
C014 C01G 1.409(8) . ?
C015 C017 1.494(8) . ?
C015 C01L 1.386(8) . ?
C016 C018 1.397(9) . ?
C018 C01F 1.378(10) . ?
C018 C01R 1.509(9) . ?
C01A C01B 1.398(9) . ?
C01A C01M 1.396(10) . ?
C01A C01T 1.496(9) . ?
C01D C01J 1.402(10) . ?
C01E C01O 1.416(10) . ?
C01F C01I 1.404(9) . ?
C01G C01M 1.370(9) . ?
C01H C01P 1.389(9) . ?
C01J C01Q 1.374(10) . ?
C01J C01S 1.498(9) . ?
C01L C01Q 1.391(9) . ?
C01O C01P 1.369(11) . ?
C01O C01U 1.509(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
C012 N005 C00U 127.2(6) . . ?
C01K N006 C00I 127.4(6) . . ?
C01C N007 C00F 126.3(6) . . ?
C017 N008 C00T 125.1(6) . . ?
C016 C009 C010 118.4(6) . . ?
C00C C00A C00S 121.5(5) . . ?
C00D C00B C00F 118.3(5) . . ?
C00A C00C C00I 119.3(6) . . ?
C00H C00D C00B 122.1(6) . . ?
C00J C00E C00U 121.0(5) . . ?
C00B C00F N007 120.1(5) . . ?
C00L C00F N007 120.2(6) . . ?
C00L C00F C00B 119.7(5) . . ?
C015 C00G C01D 119.6(6) . . ?
C00D C00H C00Y 118.0(5) . . ?
C00D C00H C019 120.5(6) . . ?
C00Y C00H C019 121.4(6) . . ?
C00C C00I N006 118.7(5) . . ?
C00X C00I N006 122.1(6) . . ?
C00X C00I C00C 119.2(5) . . ?
C00E C00J C00Q 121.3(6) . . ?
C011 C00K C00R 122.5(6) . . ?
C00Y C00L C00F 119.5(6) . . ?
C01E C00M C013 121.1(6) . . ?
C00V C00N C00Q 121.4(6) . . ?
C00Z C00O C00T 120.2(6) . . ?
C01B C00P C014 120.9(6) . . ?
C00J C00Q C00N 117.1(5) . . ?
C00J C00Q C01N 122.8(6) . . ?
C00N C00Q C01N 120.2(6) . . ?
C00K C00R C00Z 116.2(5) . . ?
C00K C00R C01N 122.1(6) . . ?
C00Z C00R C01N 121.8(6) . . ?
C00A C00S C019 119.7(6) . . ?
C00W C00S C00A 118.0(5) . . ?
C00W C00S C019 122.3(6) . . ?
C00O C00T N008 119.5(6) . . ?
C011 C00T N008 121.1(5) . . ?
C011 C00T C00O 119.2(5) . . ?
C00E C00U N005 121.4(5) . . ?
C00E C00U C00V 118.6(5) . . ?
C00V C00U N005 119.9(6) . . ?
C00N C00V C00U 120.5(6) . . ?
C00X C00W C00S 121.8(6) . . ?
C00W C00X C00I 120.1(6) . . ?
C00L C00Y C00H 122.3(6) . . ?
C00O C00Z C00R 122.0(6) . . ?
C009 C010 C01C 120.8(5) . . ?
C01I C010 C009 119.8(6) . . ?
C01I C010 C01C 119.3(6) . . ?
C00T C011 C00K 119.7(6) . . ?
N005 C012 S03 124.6(5) . . ?
N005 C012 C014 113.8(5) . . ?
C014 C012 S03 121.5(4) . . ?
C00M C013 C01H 117.9(6) . . ?
C00M C013 C01K 121.8(5) . . ?
C01H C013 C01K 120.3(6) . . ?
C00P C014 C012 121.0(5) . . ?
C00P C014 C01G 117.5(6) . . ?
C01G C014 C012 121.5(6) . . ?
C00G C015 C017 119.8(5) . . ?
C01L C015 C00G 119.7(6) . . ?
C01L C015 C017 120.5(6) . . ?
C009 C016 C018 122.8(7) . . ?
N008 C017 S04 124.0(5) . . ?
N008 C017 C015 114.8(6) . . ?
C015 C017 S04 121.2(4) . . ?
C016 C018 C01R 121.2(7) . . ?
C01F C018 C016 117.8(6) . . ?
C01F C018 C01R 121.0(6) . . ?
C00S C019 C00H 113.4(5) . . ?
C01B C01A C01T 121.5(7) . . ?
C01M C01A C01B 117.8(6) . . ?
C01M C01A C01T 120.7(7) . . ?
C00P C01B C01A 121.3(7) . . ?
N007 C01C S01 123.9(5) . . ?
N007 C01C C010 114.2(6) . . ?
C010 C01C S01 121.9(4) . . ?
C00G C01D C01J 121.5(7) . . ?
C00M C01E C01O 120.7(7) . . ?
C018 C01F C01I 122.0(6) . . ?
C01M C01G C014 121.3(7) . . ?
C01P C01H C013 119.9(7) . . ?
C010 C01I C01F 119.1(7) . . ?
C01D C01J C01S 120.5(7) . . ?
C01Q C01J C01D 117.2(6) . . ?
C01Q C01J C01S 122.3(7) . . ?
N006 C01K S02 125.2(5) . . ?
N006 C01K C013 113.0(6) . . ?
C013 C01K S02 121.8(4) . . ?
C015 C01L C01Q 119.3(7) . . ?
C01G C01M C01A 121.2(6) . . ?
C00Q C01N C00R 116.1(6) . . ?
C01E C01O C01U 120.3(8) . . ?
C01P C01O C01E 117.9(6) . . ?
C01P C01O C01U 121.8(7) . . ?
C01O C01P C01H 122.3(6) . . ?
C01J C01Q C01L 122.7(6) . . ?

_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 2.189
_oxdiff_exptl_absorpt_empirical_full_min 0.304
