# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_19072213
_audit_block_doi                 10.5517/ccdc.csd.cc25vd0g
_database_code_depnum_ccdc_archive 'CCDC 2021355'
loop_
_audit_author_name
_audit_author_address
'Haiyan Tian'
;Sun Yat sen University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 N4 S'
_chemical_formula_sum            'C30 H18 N4 S'
_chemical_formula_weight         466.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S N'
_chemical_oxdiff_usercomment     CzBCz
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.7763(5)
_cell_length_b                   25.7763(5)
_cell_length_c                   17.9852(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10348.7(5)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    149.99(14)
_cell_measurement_theta_max      73.9660
_cell_measurement_theta_min      4.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4356
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7004
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_min         4.663
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -24.00   1.00    8.00    --  -41.14 -38.00 -60.00   91
  2  ω     35.00  91.00   1.00   30.00    --  107.79-125.00 -30.00   56
  3  ω     27.00  98.00   1.00   30.00    --  107.79 -94.00-180.00   71
  4  ω     39.00 142.00   1.00   30.00    --  107.79 -15.00  30.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213124000
_diffrn_orient_matrix_UB_12      -0.0667861000
_diffrn_orient_matrix_UB_13      -0.0129502000
_diffrn_orient_matrix_UB_21      0.0395859000
_diffrn_orient_matrix_UB_22      0.0163196000
_diffrn_orient_matrix_UB_23      -0.0700064000
_diffrn_orient_matrix_UB_31      0.0523191000
_diffrn_orient_matrix_UB_32      0.0059250000
_diffrn_orient_matrix_UB_33      0.0476969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3967
_reflns_number_total             4469
_reflns_odcompleteness_completeness 99.08
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.308
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.032
_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)+(0.0589P)²+3.6597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_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
S001 S 0.59683(2) 0.52957(2) 0.49796(2) 0.02465(12) Uani 1 1 d . . . . .
N002 N 0.44242(6) 0.35862(6) 0.58985(7) 0.0235(3) Uani 1 1 d . . . . .
N003 N 0.52216(6) 0.41920(6) 0.28976(7) 0.0233(3) Uani 1 1 d . . . . .
N004 N 0.57948(6) 0.50236(6) 0.41511(7) 0.0229(3) Uani 1 1 d . . . . .
N005 N 0.54596(6) 0.47568(6) 0.54689(7) 0.0238(3) Uani 1 1 d . . . . .
C006 C 0.50089(6) 0.40578(6) 0.36414(7) 0.0204(3) Uani 1 1 d . . . . .
C007 C 0.51239(6) 0.43182(6) 0.49829(8) 0.0197(3) Uani 1 1 d . . . . .
C008 C 0.53177(6) 0.44741(6) 0.42245(8) 0.0197(3) Uani 1 1 d . . . . .
C009 C 0.46168(7) 0.37495(6) 0.51529(8) 0.0209(3) Uani 1 1 d . . . . .
C00A C 0.47576(7) 0.35104(7) 0.64555(8) 0.0261(3) Uani 1 1 d . . . . .
C00B C 0.51896(6) 0.46091(6) 0.24359(8) 0.0226(3) Uani 1 1 d . . . . .
C00C C 0.45162(7) 0.35246(6) 0.38232(8) 0.0237(3) Uani 1 1 d . . . . .
H00C H 0.4301 0.3254 0.3447 0.028 Uiso 1 1 calc R . . . .
C00D C 0.54093(6) 0.38599(7) 0.24794(8) 0.0236(3) Uani 1 1 d . . . . .
C00E C 0.37761(8) 0.30470(7) 0.68335(8) 0.0279(3) Uani 1 1 d . . . . .
C00F C 0.55001(7) 0.40695(7) 0.17385(8) 0.0255(3) Uani 1 1 d . . . . .
C00G C 0.38234(7) 0.32966(6) 0.61203(8) 0.0244(3) Uani 1 1 d . . . . .
C00H C 0.53516(6) 0.45374(7) 0.17084(8) 0.0246(3) Uani 1 1 d . . . . .
C00I C 0.43693(8) 0.31804(7) 0.70437(8) 0.0289(3) Uani 1 1 d . . . . .
C00J C 0.43231(7) 0.33722(6) 0.45724(8) 0.0234(3) Uani 1 1 d . . . . .
H00J H 0.3986 0.3004 0.4671 0.028 Uiso 1 1 calc R . . . .
C00K C 0.50298(7) 0.50357(7) 0.26118(9) 0.0264(3) Uani 1 1 d . . . . .
H00K H 0.4926 0.5080 0.3094 0.032 Uiso 1 1 calc R . . . .
C00L C 0.53452(7) 0.49032(7) 0.11377(9) 0.0303(3) Uani 1 1 d . . . . .
H00L H 0.5447 0.4861 0.0654 0.036 Uiso 1 1 calc R . . . .
C00M C 0.33273(7) 0.32402(7) 0.57436(9) 0.0287(3) Uani 1 1 d . . . . .
H00M H 0.3365 0.3412 0.5278 0.034 Uiso 1 1 calc R . . . .
C00N C 0.55190(7) 0.34074(7) 0.27036(9) 0.0283(3) Uani 1 1 d . . . . .
H00N H 0.5457 0.3273 0.3193 0.034 Uiso 1 1 calc R . . . .
C00O C 0.53649(8) 0.36975(8) 0.64730(9) 0.0320(4) Uani 1 1 d . . . . .
H00O H 0.5617 0.3913 0.6081 0.038 Uiso 1 1 calc R . . . .
C00P C 0.57073(7) 0.38143(8) 0.12125(9) 0.0332(4) Uani 1 1 d . . . . .
H00P H 0.5769 0.3945 0.0721 0.040 Uiso 1 1 calc R . . . .
C00Q C 0.50321(7) 0.53938(7) 0.20317(10) 0.0313(3) Uani 1 1 d . . . . .
H00Q H 0.4929 0.5685 0.2129 0.038 Uiso 1 1 calc R . . . .
C00R C 0.51860(7) 0.53272(8) 0.13038(9) 0.0334(4) Uani 1 1 d . . . . .
H00R H 0.5180 0.5572 0.0928 0.040 Uiso 1 1 calc R . . . .
C00S C 0.57244(8) 0.31637(8) 0.21693(10) 0.0347(4) Uani 1 1 d . . . . .
H00S H 0.5801 0.2860 0.2303 0.042 Uiso 1 1 calc R . . . .
C00T C 0.58183(8) 0.33665(8) 0.14339(10) 0.0372(4) Uani 1 1 d . . . . .
H00T H 0.5958 0.3197 0.1088 0.045 Uiso 1 1 calc R . . . .
C00U C 0.27746(8) 0.29186(8) 0.60871(11) 0.0351(4) Uani 1 1 d . . . . .
H00U H 0.2436 0.2876 0.5848 0.042 Uiso 1 1 calc R . . . .
C00V C 0.32083(9) 0.27191(7) 0.71618(9) 0.0353(4) Uani 1 1 d . . . . .
H00V H 0.3165 0.2547 0.7628 0.042 Uiso 1 1 calc R . . . .
C00W C 0.46036(10) 0.30384(8) 0.76630(9) 0.0391(4) Uani 1 1 d . . . . .
H00W H 0.4355 0.2820 0.8055 0.047 Uiso 1 1 calc R . . . .
C00X C 0.27156(8) 0.26560(8) 0.67842(11) 0.0395(4) Uani 1 1 d . . . . .
H00X H 0.2338 0.2435 0.6997 0.047 Uiso 1 1 calc R . . . .
C00Y C 0.55831(10) 0.35505(9) 0.70979(11) 0.0417(4) Uani 1 1 d . . . . .
H00Y H 0.5988 0.3671 0.7125 0.050 Uiso 1 1 calc R . . . .
C00Z C 0.52037(11) 0.32246(9) 0.76865(11) 0.0455(5) Uani 1 1 d . . . . .
H00Z H 0.5361 0.3133 0.8099 0.055 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
S001 N004 1.6120(13) . ?
S001 N005 1.6130(13) . ?
N002 C009 1.4188(18) . ?
N002 C00A 1.396(2) . ?
N002 C00G 1.400(2) . ?
N003 C006 1.4212(18) . ?
N003 C00B 1.393(2) . ?
N003 C00D 1.3953(19) . ?
N004 C008 1.3394(19) . ?
N005 C007 1.3463(19) . ?
C006 C008 1.425(2) . ?
C006 C00C 1.365(2) . ?
C007 C008 1.4390(19) . ?
C007 C009 1.426(2) . ?
C009 C00J 1.368(2) . ?
C00A C00I 1.412(2) . ?
C00A C00O 1.389(2) . ?
C00B C00H 1.413(2) . ?
C00B C00K 1.390(2) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.422(2) . ?
C00D C00F 1.413(2) . ?
C00D C00N 1.390(2) . ?
C00E C00G 1.413(2) . ?
C00E C00I 1.440(3) . ?
C00E C00V 1.403(2) . ?
C00F C00H 1.437(2) . ?
C00F C00P 1.402(2) . ?
C00G C00M 1.389(2) . ?
C00H C00L 1.399(2) . ?
C00I C00W 1.400(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.391(2) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.379(3) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.385(2) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.390(2) . ?
C00O H00O 0.9300 . ?
C00O C00Y 1.391(2) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.379(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.403(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.398(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00X 1.396(3) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.376(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.372(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.400(3) . ?
C00Z H00Z 0.9300 . ?

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
N004 S001 N005 101.56(7) . . ?
C00A N002 C009 124.84(13) . . ?
C00A N002 C00G 108.38(12) . . ?
C00G N002 C009 123.87(13) . . ?
C00B N003 C006 125.75(12) . . ?
C00B N003 C00D 108.94(12) . . ?
C00D N003 C006 124.61(13) . . ?
C008 N004 S001 106.09(10) . . ?
C007 N005 S001 105.87(10) . . ?
N003 C006 C008 120.48(13) . . ?
C00C C006 N003 121.46(13) . . ?
C00C C006 C008 118.03(13) . . ?
N005 C007 C008 113.15(13) . . ?
N005 C007 C009 126.71(13) . . ?
C009 C007 C008 120.13(13) . . ?
N004 C008 C006 126.54(13) . . ?
N004 C008 C007 113.32(12) . . ?
C006 C008 C007 120.14(13) . . ?
N002 C009 C007 120.82(13) . . ?
C00J C009 N002 121.54(13) . . ?
C00J C009 C007 117.64(13) . . ?
N002 C00A C00I 108.75(14) . . ?
C00O C00A N002 129.32(14) . . ?
C00O C00A C00I 121.91(15) . . ?
N003 C00B C00H 108.39(13) . . ?
C00K C00B N003 129.07(14) . . ?
C00K C00B C00H 122.53(14) . . ?
C006 C00C H00C 119.1 . . ?
C006 C00C C00J 121.74(13) . . ?
C00J C00C H00C 119.1 . . ?
N003 C00D C00F 108.41(14) . . ?
C00N C00D N003 129.55(14) . . ?
C00N C00D C00F 122.02(14) . . ?
C00G C00E C00I 106.86(13) . . ?
C00V C00E C00G 118.88(16) . . ?
C00V C00E C00I 134.17(16) . . ?
C00D C00F C00H 107.09(13) . . ?
C00P C00F C00D 119.10(16) . . ?
C00P C00F C00H 133.81(15) . . ?
N002 C00G C00E 108.80(14) . . ?
C00M C00G N002 129.20(14) . . ?
C00M C00G C00E 122.00(15) . . ?
C00B C00H C00F 107.15(13) . . ?
C00L C00H C00B 119.16(15) . . ?
C00L C00H C00F 133.70(15) . . ?
C00A C00I C00E 107.19(14) . . ?
C00W C00I C00A 119.01(17) . . ?
C00W C00I C00E 133.77(16) . . ?
C009 C00J C00C 122.26(14) . . ?
C009 C00J H00J 118.9 . . ?
C00C C00J H00J 118.9 . . ?
C00B C00K H00K 121.6 . . ?
C00B C00K C00Q 116.73(15) . . ?
C00Q C00K H00K 121.6 . . ?
C00H C00L H00L 120.5 . . ?
C00R C00L C00H 118.92(15) . . ?
C00R C00L H00L 120.5 . . ?
C00G C00M H00M 121.2 . . ?
C00U C00M C00G 117.56(16) . . ?
C00U C00M H00M 121.2 . . ?
C00D C00N H00N 121.2 . . ?
C00S C00N C00D 117.52(16) . . ?
C00S C00N H00N 121.2 . . ?
C00A C00O H00O 121.2 . . ?
C00A C00O C00Y 117.56(17) . . ?
C00Y C00O H00O 121.2 . . ?
C00F C00P H00P 120.5 . . ?
C00T C00P C00F 119.01(16) . . ?
C00T C00P H00P 120.5 . . ?
C00K C00Q H00Q 119.1 . . ?
C00K C00Q C00R 121.74(16) . . ?
C00R C00Q H00Q 119.1 . . ?
C00L C00R C00Q 120.91(15) . . ?
C00L C00R H00R 119.5 . . ?
C00Q C00R H00R 119.5 . . ?
C00N C00S H00S 119.4 . . ?
C00N C00S C00T 121.26(17) . . ?
C00T C00S H00S 119.4 . . ?
C00P C00T C00S 121.09(15) . . ?
C00P C00T H00T 119.5 . . ?
C00S C00T H00T 119.5 . . ?
C00M C00U H00U 119.3 . . ?
C00M C00U C00X 121.40(18) . . ?
C00X C00U H00U 119.3 . . ?
C00E C00V H00V 120.4 . . ?
C00X C00V C00E 119.12(16) . . ?
C00X C00V H00V 120.4 . . ?
C00I C00W H00W 120.3 . . ?
C00Z C00W C00I 119.43(17) . . ?
C00Z C00W H00W 120.3 . . ?
C00U C00X H00X 119.5 . . ?
C00V C00X C00U 121.01(16) . . ?
C00V C00X H00X 119.5 . . ?
C00O C00Y H00Y 119.4 . . ?
C00O C00Y C00Z 121.19(19) . . ?
C00Z C00Y H00Y 119.4 . . ?
C00W C00Z C00Y 120.90(17) . . ?
C00W C00Z H00Z 119.6 . . ?
C00Y C00Z H00Z 119.5 . . ?

_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 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_19080502
_database_code_depnum_ccdc_archive 'CCDC 2021331'
loop_
_audit_author_name
_audit_author_address
'Haiyan Tian'
;Sun Yat sen University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 N4 S, C H2 Cl2'
_chemical_formula_sum            'C47 H52 Cl2 N4 S'
_chemical_formula_weight         775.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     TCzBTCz
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'
Cl Cl 0.3639 0.7018 '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                   10.6634(7)
_cell_length_b                   10.9432(6)
_cell_length_c                   18.3410(10)
_cell_angle_alpha                88.604(5)
_cell_angle_beta                 83.994(5)
_cell_angle_gamma                82.942(5)
_cell_volume                     2112.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5246
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1340
_cell_measurement_theta_min      4.1640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.494
_diffrn_reflns_theta_min         4.200
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -13.00   1.00    5.00    --  -41.14 -57.00-120.00   92
  2  ω   -114.00 -13.00   1.00    5.00    --  -41.14 -57.00   0.00  101
  3  ω    -32.00  74.00   1.00    5.00    --   41.14 -77.00 120.00  106
  4  ω     33.00 134.00   1.00   25.00    --  106.22 -30.00   0.00  101
  5  ω     30.00 122.00   1.00   25.00    --  106.22 -30.00-150.00   92
  6  ω     26.00 105.00   1.00   25.00    --  106.22 -94.00  60.00   79
  7  ω     93.00 178.00   1.00   25.00    --  106.22  30.00-180.00   85
  8  ω     96.00 177.00   1.00   25.00    --  106.22 125.00   0.00   81
  9  ω     85.00 117.00   1.00   25.00    --  106.22-125.00-150.00   32
 10  ω     41.00 135.00   1.00   25.00    --  106.22 -61.00  90.00   94
 11  ω    113.00 174.00   1.00   25.00    --  106.22 125.00 120.00   61
 12  ω     39.00 109.00   1.00   25.00    --  106.22 -94.00 -60.00   70
 13  ω     70.00  96.00   1.00    2.50    --   41.14  38.00 -30.00   26
 14  ω     69.00  96.00   1.00    2.50    --   41.14-125.00 -90.00   27
 15  ω     27.00  64.00   1.00    2.50    --   41.14-125.00 -90.00   37
 16  ω    127.00 168.00   1.00    5.00    --  106.22 125.00 -30.00   41
 17  ω     70.00 117.00   1.00    5.00    --  106.22-125.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1439625000
_diffrn_orient_matrix_UB_12      0.0009679000
_diffrn_orient_matrix_UB_13      -0.0194696000
_diffrn_orient_matrix_UB_21      0.0019404000
_diffrn_orient_matrix_UB_22      0.0920809000
_diffrn_orient_matrix_UB_23      0.0619664000
_diffrn_orient_matrix_UB_31      0.0262305000
_diffrn_orient_matrix_UB_32      -0.1079129000
_diffrn_orient_matrix_UB_33      0.0539948000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6187
_reflns_number_total             8165
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.095
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.023
_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)+(0.1061P)²+0.8082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01D(H1AA,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012)
2.c Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,
 H01K,H01L), C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R), C01C(H01S,H01T,H01U),
 C01E(H01V,H01W,H01X), C01F(H01Y,HA,HB), C01G(H01Z,HC,HD), C01H(H01,HE,HF),
 C01I(H0AA,HG,HH)
;
_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
S001 S 0.92538(7) 0.61352(7) 0.58860(4) 0.03039(19) Uani 1 1 d . . . . .
Cl00 Cl 0.79947(12) 0.89146(9) 0.87048(5) 0.0584(3) Uani 1 1 d . . . . .
Cl1 Cl 0.88315(10) 0.63696(9) 0.83025(6) 0.0565(3) Uani 1 1 d . . . . .
N004 N 0.5689(2) 0.8745(2) 0.64980(11) 0.0229(4) Uani 1 1 d . . . . .
N005 N 0.7017(2) 0.5746(2) 0.39687(11) 0.0230(4) Uani 1 1 d . . . . .
N006 N 0.8100(2) 0.7095(2) 0.62570(12) 0.0260(5) Uani 1 1 d . . . . .
N007 N 0.8690(2) 0.5812(2) 0.51426(12) 0.0257(5) Uani 1 1 d . . . . .
C008 C 0.7784(3) 0.5279(2) 0.27856(14) 0.0221(5) Uani 1 1 d . . . . .
C009 C 0.7533(3) 0.6461(2) 0.51523(13) 0.0205(5) Uani 1 1 d . . . . .
C00A C 0.5763(3) 1.0214(2) 0.73487(13) 0.0216(5) Uani 1 1 d . . . . .
C00B C 0.7490(2) 0.4503(2) 0.39545(14) 0.0223(5) Uani 1 1 d . . . . .
C00C C 0.5101(3) 0.9245(2) 0.76956(14) 0.0226(5) Uani 1 1 d . . . . .
C00D C 0.7176(2) 0.6220(2) 0.32531(13) 0.0218(5) Uani 1 1 d . . . . .
C00E C 0.7965(2) 0.4178(2) 0.32325(13) 0.0214(5) Uani 1 1 d . . . . .
C00F C 0.6024(3) 0.8006(2) 0.58668(13) 0.0214(5) Uani 1 1 d . . . . .
C00G C 0.6676(3) 0.6469(2) 0.46051(13) 0.0213(5) Uani 1 1 d . . . . .
C00H C 0.7202(3) 0.7208(2) 0.57926(13) 0.0215(5) Uani 1 1 d . . . . .
C00I C 0.5092(2) 0.8352(2) 0.71637(14) 0.0222(5) Uani 1 1 d . . . . .
C00J C 0.8090(3) 0.5544(2) 0.20429(14) 0.0236(5) Uani 1 1 d . . . . .
H00J H 0.8488 0.4925 0.1730 0.028 Uiso 1 1 calc R . . . .
C00K C 0.6113(3) 0.9869(2) 0.66136(14) 0.0222(5) Uani 1 1 d . . . . .
C00L C 0.6779(3) 1.0604(2) 0.61260(14) 0.0250(5) Uani 1 1 d . . . . .
H00L H 0.7014 1.0372 0.5642 0.030 Uiso 1 1 calc R . . . .
C00M C 0.7081(3) 1.1695(2) 0.63866(15) 0.0259(5) Uani 1 1 d . . . . .
H00M H 0.7523 1.2201 0.6065 0.031 Uiso 1 1 calc R . . . .
C00N C 0.8419(3) 0.2947(2) 0.30712(14) 0.0238(5) Uani 1 1 d . . . . .
H00N H 0.8719 0.2726 0.2592 0.029 Uiso 1 1 calc R . . . .
C00O C 0.7801(3) 0.6730(2) 0.17716(14) 0.0250(5) Uani 1 1 d . . . . .
C00P C 0.4559(3) 0.7271(2) 0.73224(15) 0.0259(5) Uani 1 1 d . . . . .
H00P H 0.4558 0.6681 0.6966 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.4553(3) 0.9052(2) 0.84148(14) 0.0253(5) Uani 1 1 d . . . . .
H00Q H 0.4553 0.9641 0.8772 0.030 Uiso 1 1 calc R . . . .
C00R C 0.8422(3) 0.2056(2) 0.36230(15) 0.0260(5) Uani 1 1 d . . . . .
C00S C 0.4013(3) 0.7978(2) 0.85876(14) 0.0254(5) Uani 1 1 d . . . . .
C00T C 0.7504(3) 0.3634(3) 0.45232(14) 0.0261(5) Uani 1 1 d . . . . .
H00T H 0.7208 0.3854 0.5003 0.031 Uiso 1 1 calc R . . . .
C00U C 0.6843(3) 0.7402(2) 0.29895(14) 0.0252(5) Uani 1 1 d . . . . .
H00U H 0.6420 0.8017 0.3297 0.030 Uiso 1 1 calc R . . . .
C00V C 0.5249(3) 0.8011(3) 0.53219(15) 0.0290(6) Uani 1 1 d . . . . .
H00V H 0.4487 0.8531 0.5360 0.035 Uiso 1 1 calc R . . . .
C00W C 0.6093(3) 1.1319(2) 0.75929(14) 0.0251(5) Uani 1 1 d . . . . .
H00W H 0.5871 1.1549 0.8079 0.030 Uiso 1 1 calc R . . . .
C00X C 0.6751(3) 1.2075(2) 0.71146(15) 0.0269(6) Uani 1 1 d . . . . .
C00Y C 0.4025(3) 0.7107(2) 0.80346(15) 0.0272(6) Uani 1 1 d . . . . .
H00Y H 0.3659 0.6389 0.8152 0.033 Uiso 1 1 calc R . . . .
C00Z C 0.7162(3) 0.7631(2) 0.22510(15) 0.0261(5) Uani 1 1 d . . . . .
H00Z H 0.6943 0.8418 0.2066 0.031 Uiso 1 1 calc R . . . .
C010 C 0.8120(3) 0.7085(3) 0.09639(15) 0.0295(6) Uani 1 1 d . . . . .
C011 C 0.5565(3) 0.7246(3) 0.46955(15) 0.0282(6) Uani 1 1 d . . . . .
H011 H 0.5002 0.7275 0.4339 0.034 Uiso 1 1 calc R . . . .
C012 C 0.7977(3) 0.2430(2) 0.43437(15) 0.0272(6) Uani 1 1 d . . . . .
H012 H 0.8001 0.1839 0.4717 0.033 Uiso 1 1 calc R . . . .
C013 C 0.3380(3) 0.7716(3) 0.93606(15) 0.0319(6) Uani 1 1 d . . . . .
C014 C 0.7143(3) 1.3295(3) 0.73582(16) 0.0352(7) Uani 1 1 d . . . . .
C015 C 0.8876(3) 0.0694(3) 0.34597(17) 0.0328(6) Uani 1 1 d . . . . .
C016 C 0.8951(4) 0.6050(3) 0.05315(17) 0.0445(9) Uani 1 1 d . . . . .
H01A H 0.9725 0.5840 0.0755 0.067 Uiso 1 1 calc GR . . . .
H01B H 0.9146 0.6322 0.0035 0.067 Uiso 1 1 calc GR . . . .
H01C H 0.8503 0.5341 0.0533 0.067 Uiso 1 1 calc GR . . . .
C017 C 0.3567(4) 0.8685(3) 0.99118(16) 0.0423(8) Uani 1 1 d . . . . .
H01D H 0.4458 0.8733 0.9921 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.3206 0.8461 1.0391 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.3153 0.9472 0.9771 0.063 Uiso 1 1 calc GR . . . .
C018 C 0.3969(4) 0.6453(3) 0.96327(18) 0.0449(8) Uani 1 1 d . . . . .
H01G H 0.3816 0.5823 0.9310 0.067 Uiso 1 1 calc GR . . . .
H01H H 0.3592 0.6294 1.0119 0.067 Uiso 1 1 calc GR . . . .
H01I H 0.4868 0.6455 0.9639 0.067 Uiso 1 1 calc GR . . . .
C019 C 0.8844(4) 0.8217(3) 0.09137(18) 0.0406(7) Uani 1 1 d . . . . .
H01J H 0.8337 0.8887 0.1173 0.061 Uiso 1 1 calc GR . . . .
H01K H 0.9019 0.8449 0.0409 0.061 Uiso 1 1 calc GR . . . .
H01L H 0.9629 0.8024 0.1128 0.061 Uiso 1 1 calc GR . . . .
C01A C 0.6875(4) 0.7387(3) 0.06084(17) 0.0404(7) Uani 1 1 d . . . . .
H01M H 0.6433 0.6672 0.0627 0.061 Uiso 1 1 calc GR . . . .
H01N H 0.7062 0.7633 0.0107 0.061 Uiso 1 1 calc GR . . . .
H01O H 0.6352 0.8046 0.0869 0.061 Uiso 1 1 calc GR . . . .
C01B C 0.1949(4) 0.7705(4) 0.9323(2) 0.0467(8) Uani 1 1 d . . . . .
H01P H 0.1575 0.8511 0.9188 0.070 Uiso 1 1 calc GR . . . .
H01Q H 0.1559 0.7475 0.9793 0.070 Uiso 1 1 calc GR . . . .
H01R H 0.1819 0.7122 0.8963 0.070 Uiso 1 1 calc GR . . . .
C01C C 0.6604(5) 1.4335(3) 0.6871(2) 0.0531(10) Uani 1 1 d . . . . .
H01S H 0.6990 1.4219 0.6377 0.080 Uiso 1 1 calc GR . . . .
H01T H 0.6779 1.5109 0.7047 0.080 Uiso 1 1 calc GR . . . .
H01U H 0.5702 1.4333 0.6882 0.080 Uiso 1 1 calc GR . . . .
C01D C 0.7728(4) 0.7665(3) 0.8181(2) 0.0458(8) Uani 1 1 d . . . . .
H1AA H 0.6877 0.7457 0.8321 0.055 Uiso 1 1 calc R . . . .
H H 0.7785 0.7903 0.7666 0.055 Uiso 1 1 calc R . . . .
C01E C 0.8600(5) 1.3234(4) 0.7252(3) 0.0671(13) Uani 1 1 d . . . . .
H01V H 0.8967 1.2570 0.7544 0.101 Uiso 1 1 calc GR . . . .
H01W H 0.8848 1.3996 0.7402 0.101 Uiso 1 1 calc GR . . . .
H01X H 0.8895 1.3097 0.6745 0.101 Uiso 1 1 calc GR . . . .
C01F C 0.8855(7) 0.0400(4) 0.2652(2) 0.0776(17) Uani 1 1 d . . . . .
H01Y H 0.8037 0.0696 0.2500 0.116 Uiso 1 1 calc GR . . . .
HA H 0.9019 -0.0474 0.2586 0.116 Uiso 1 1 calc GR . . . .
HB H 0.9497 0.0794 0.2362 0.116 Uiso 1 1 calc GR . . . .
C01G C 0.6642(8) 1.3596(4) 0.8140(2) 0.105(3) Uani 1 1 d . . . . .
H01Z H 0.5731 1.3750 0.8179 0.157 Uiso 1 1 calc GR . . . .
HC H 0.6980 1.4315 0.8287 0.157 Uiso 1 1 calc GR . . . .
HD H 0.6894 1.2914 0.8454 0.157 Uiso 1 1 calc GR . . . .
C01H C 0.7931(5) -0.0120(4) 0.3856(3) 0.0693(14) Uani 1 1 d . . . . .
H01 H 0.7900 -0.0016 0.4376 0.104 Uiso 1 1 calc GR . . . .
HE H 0.8202 -0.0968 0.3738 0.104 Uiso 1 1 calc GR . . . .
HF H 0.7102 0.0115 0.3702 0.104 Uiso 1 1 calc GR . . . .
C01I C 1.0124(7) 0.0337(5) 0.3730(6) 0.146(4) Uani 1 1 d . . . . .
H0AA H 1.0750 0.0771 0.3454 0.219 Uiso 1 1 calc GR . . . .
HG H 1.0357 -0.0534 0.3673 0.219 Uiso 1 1 calc GR . . . .
HH H 1.0080 0.0541 0.4239 0.219 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
S001 N006 1.619(2) . ?
S001 N007 1.610(2) . ?
Cl00 C01D 1.758(4) . ?
Cl1 C01D 1.753(4) . ?
N004 C00F 1.417(3) . ?
N004 C00I 1.400(3) . ?
N004 C00K 1.390(3) . ?
N005 C00B 1.392(3) . ?
N005 C00D 1.401(3) . ?
N005 C00G 1.416(3) . ?
N006 C00H 1.339(3) . ?
N007 C009 1.345(3) . ?
C008 C00D 1.407(4) . ?
C008 C00E 1.445(4) . ?
C008 C00J 1.399(4) . ?
C009 C00G 1.426(4) . ?
C009 C00H 1.436(3) . ?
C00A C00C 1.443(4) . ?
C00A C00K 1.409(3) . ?
C00A C00W 1.397(4) . ?
C00B C00E 1.405(3) . ?
C00B C00T 1.394(4) . ?
C00C C00I 1.400(4) . ?
C00C C00Q 1.408(4) . ?
C00D C00U 1.387(4) . ?
C00E C00N 1.402(4) . ?
C00F C00H 1.436(4) . ?
C00F C00V 1.361(4) . ?
C00G C011 1.368(4) . ?
C00I C00P 1.386(4) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.390(4) . ?
C00K C00L 1.387(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.383(4) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.404(4) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.388(4) . ?
C00O C00Z 1.400(4) . ?
C00O C010 1.536(4) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.386(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.386(4) . ?
C00R C012 1.410(4) . ?
C00R C015 1.536(4) . ?
C00S C00Y 1.407(4) . ?
C00S C013 1.542(4) . ?
C00T H00T 0.9300 . ?
C00T C012 1.387(4) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.386(4) . ?
C00V H00V 0.9300 . ?
C00V C011 1.425(4) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.387(4) . ?
C00X C014 1.537(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 C016 1.532(4) . ?
C010 C019 1.535(4) . ?
C010 C01A 1.536(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 C017 1.528(4) . ?
C013 C018 1.541(4) . ?
C013 C01B 1.536(5) . ?
C014 C01C 1.524(5) . ?
C014 C01E 1.539(6) . ?
C014 C01G 1.507(5) . ?
C015 C01F 1.527(5) . ?
C015 C01H 1.541(6) . ?
C015 C01I 1.474(6) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C017 H01F 0.9600 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 H01J 0.9600 . ?
C019 H01K 0.9600 . ?
C019 H01L 0.9600 . ?
C01A H01M 0.9600 . ?
C01A H01N 0.9600 . ?
C01A H01O 0.9600 . ?
C01B H01P 0.9600 . ?
C01B H01Q 0.9600 . ?
C01B H01R 0.9600 . ?
C01C H01S 0.9600 . ?
C01C H01T 0.9600 . ?
C01C H01U 0.9600 . ?
C01D H1AA 0.9700 . ?
C01D H 0.9700 . ?
C01E H01V 0.9600 . ?
C01E H01W 0.9600 . ?
C01E H01X 0.9600 . ?
C01F H01Y 0.9600 . ?
C01F HA 0.9600 . ?
C01F HB 0.9600 . ?
C01G H01Z 0.9600 . ?
C01G HC 0.9600 . ?
C01G HD 0.9600 . ?
C01H H01 0.9600 . ?
C01H HE 0.9600 . ?
C01H HF 0.9600 . ?
C01I H0AA 0.9600 . ?
C01I HG 0.9600 . ?
C01I HH 0.9600 . ?

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
N007 S001 N006 100.87(12) . . ?
C00I N004 C00F 125.0(2) . . ?
C00K N004 C00F 125.9(2) . . ?
C00K N004 C00I 108.0(2) . . ?
C00B N005 C00D 108.2(2) . . ?
C00B N005 C00G 125.9(2) . . ?
C00D N005 C00G 124.7(2) . . ?
C00H N006 S001 106.28(18) . . ?
C009 N007 S001 106.59(18) . . ?
C00D C008 C00E 106.8(2) . . ?
C00J C008 C00D 119.5(2) . . ?
C00J C008 C00E 133.7(2) . . ?
N007 C009 C00G 126.7(2) . . ?
N007 C009 C00H 112.9(2) . . ?
C00G C009 C00H 120.4(2) . . ?
C00K C00A C00C 106.7(2) . . ?
C00W C00A C00C 133.9(2) . . ?
C00W C00A C00K 119.4(2) . . ?
N005 C00B C00E 109.1(2) . . ?
N005 C00B C00T 129.5(2) . . ?
C00T C00B C00E 121.4(2) . . ?
C00I C00C C00A 107.0(2) . . ?
C00I C00C C00Q 119.5(2) . . ?
C00Q C00C C00A 133.5(2) . . ?
N005 C00D C008 108.9(2) . . ?
C00U C00D N005 129.7(2) . . ?
C00U C00D C008 121.4(2) . . ?
C00B C00E C008 107.0(2) . . ?
C00N C00E C008 133.2(2) . . ?
C00N C00E C00B 119.6(2) . . ?
N004 C00F C00H 120.0(2) . . ?
C00V C00F N004 122.0(2) . . ?
C00V C00F C00H 117.9(2) . . ?
N005 C00G C009 120.2(2) . . ?
C011 C00G N005 121.8(2) . . ?
C011 C00G C009 118.0(2) . . ?
N006 C00H C009 113.4(2) . . ?
N006 C00H C00F 126.9(2) . . ?
C009 C00H C00F 119.7(2) . . ?
C00C C00I N004 109.1(2) . . ?
C00P C00I N004 128.9(2) . . ?
C00P C00I C00C 122.0(2) . . ?
C008 C00J H00J 119.9 . . ?
C00O C00J C008 120.1(2) . . ?
C00O C00J H00J 119.9 . . ?
N004 C00K C00A 109.2(2) . . ?
C00L C00K N004 129.4(2) . . ?
C00L C00K C00A 121.4(2) . . ?
C00K C00L H00L 121.2 . . ?
C00M C00L C00K 117.5(2) . . ?
C00M C00L H00L 121.2 . . ?
C00L C00M H00M 118.5 . . ?
C00L C00M C00X 122.9(3) . . ?
C00X C00M H00M 118.5 . . ?
C00E C00N H00N 119.9 . . ?
C00R C00N C00E 120.3(2) . . ?
C00R C00N H00N 119.9 . . ?
C00J C00O C00Z 118.5(2) . . ?
C00J C00O C010 122.7(2) . . ?
C00Z C00O C010 118.7(2) . . ?
C00I C00P H00P 121.4 . . ?
C00Y C00P C00I 117.2(2) . . ?
C00Y C00P H00P 121.4 . . ?
C00C C00Q H00Q 120.2 . . ?
C00S C00Q C00C 119.6(2) . . ?
C00S C00Q H00Q 120.2 . . ?
C00N C00R C012 118.2(2) . . ?
C00N C00R C015 121.5(2) . . ?
C012 C00R C015 120.3(2) . . ?
C00Q C00S C00Y 118.8(2) . . ?
C00Q C00S C013 122.3(2) . . ?
C00Y C00S C013 118.8(2) . . ?
C00B C00T H00T 121.4 . . ?
C012 C00T C00B 117.2(2) . . ?
C012 C00T H00T 121.4 . . ?
C00D C00U H00U 121.2 . . ?
C00Z C00U C00D 117.5(2) . . ?
C00Z C00U H00U 121.2 . . ?
C00F C00V H00V 118.9 . . ?
C00F C00V C011 122.2(3) . . ?
C011 C00V H00V 118.9 . . ?
C00A C00W H00W 119.8 . . ?
C00X C00W C00A 120.3(2) . . ?
C00X C00W H00W 119.8 . . ?
C00M C00X C014 119.3(3) . . ?
C00W C00X C00M 118.4(2) . . ?
C00W C00X C014 122.3(2) . . ?
C00P C00Y C00S 122.9(3) . . ?
C00P C00Y H00Y 118.6 . . ?
C00S C00Y H00Y 118.6 . . ?
C00O C00Z H00Z 118.6 . . ?
C00U C00Z C00O 122.9(2) . . ?
C00U C00Z H00Z 118.6 . . ?
C016 C010 C00O 112.5(2) . . ?
C016 C010 C019 107.6(3) . . ?
C016 C010 C01A 108.7(3) . . ?
C019 C010 C00O 109.8(2) . . ?
C019 C010 C01A 109.4(3) . . ?
C01A C010 C00O 108.7(2) . . ?
C00G C011 C00V 121.7(2) . . ?
C00G C011 H011 119.2 . . ?
C00V C011 H011 119.2 . . ?
C00R C012 H012 118.4 . . ?
C00T C012 C00R 123.2(2) . . ?
C00T C012 H012 118.4 . . ?
C017 C013 C00S 112.1(2) . . ?
C017 C013 C018 108.1(3) . . ?
C017 C013 C01B 108.7(3) . . ?
C018 C013 C00S 109.2(3) . . ?
C01B C013 C00S 109.0(2) . . ?
C01B C013 C018 109.8(3) . . ?
C00X C014 C01E 109.3(3) . . ?
C01C C014 C00X 109.0(3) . . ?
C01C C014 C01E 107.7(3) . . ?
C01G C014 C00X 112.2(3) . . ?
C01G C014 C01C 107.8(4) . . ?
C01G C014 C01E 110.8(4) . . ?
C00R C015 C01H 109.9(3) . . ?
C01F C015 C00R 112.0(3) . . ?
C01F C015 C01H 103.4(4) . . ?
C01I C015 C00R 110.1(3) . . ?
C01I C015 C01F 113.2(5) . . ?
C01I C015 C01H 107.9(5) . . ?
C010 C016 H01A 109.5 . . ?
C010 C016 H01B 109.5 . . ?
C010 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C013 C017 H01D 109.5 . . ?
C013 C017 H01E 109.5 . . ?
C013 C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C013 C018 H01G 109.5 . . ?
C013 C018 H01H 109.5 . . ?
C013 C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C010 C019 H01J 109.5 . . ?
C010 C019 H01K 109.5 . . ?
C010 C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C010 C01A H01M 109.5 . . ?
C010 C01A H01N 109.5 . . ?
C010 C01A H01O 109.5 . . ?
H01M C01A H01N 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C013 C01B H01P 109.5 . . ?
C013 C01B H01Q 109.5 . . ?
C013 C01B H01R 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
C014 C01C H01S 109.5 . . ?
C014 C01C H01T 109.5 . . ?
C014 C01C H01U 109.5 . . ?
H01S C01C H01T 109.5 . . ?
H01S C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
Cl00 C01D H1AA 109.3 . . ?
Cl00 C01D H 109.3 . . ?
Cl1 C01D Cl00 111.8(2) . . ?
Cl1 C01D H1AA 109.3 . . ?
Cl1 C01D H 109.3 . . ?
H1AA C01D H 107.9 . . ?
C014 C01E H01V 109.5 . . ?
C014 C01E H01W 109.5 . . ?
C014 C01E H01X 109.5 . . ?
H01V C01E H01W 109.5 . . ?
H01V C01E H01X 109.5 . . ?
H01W C01E H01X 109.5 . . ?
C015 C01F H01Y 109.5 . . ?
C015 C01F HA 109.5 . . ?
C015 C01F HB 109.5 . . ?
H01Y C01F HA 109.5 . . ?
H01Y C01F HB 109.5 . . ?
HA C01F HB 109.5 . . ?
C014 C01G H01Z 109.5 . . ?
C014 C01G HC 109.5 . . ?
C014 C01G HD 109.5 . . ?
H01Z C01G HC 109.5 . . ?
H01Z C01G HD 109.5 . . ?
HC C01G HD 109.5 . . ?
C015 C01H H01 109.5 . . ?
C015 C01H HE 109.5 . . ?
C015 C01H HF 109.5 . . ?
H01 C01H HE 109.5 . . ?
H01 C01H HF 109.5 . . ?
HE C01H HF 109.5 . . ?
C015 C01I H0AA 109.5 . . ?
C015 C01I HG 109.5 . . ?
C015 C01I HH 109.5 . . ?
H0AA C01I HG 109.5 . . ?
H0AA C01I HH 109.5 . . ?
HG C01I HH 109.5 . . ?

_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 1.908
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2021326'
loop_
_audit_author_name
_audit_author_address
'Haiyan Tian'
;Sun Yat sen University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H58 N4 S, C6 H14'
_chemical_formula_sum            'C64 H72 N4 S'
_chemical_formula_weight         929.31
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0410(11)
_cell_length_b                   15.9608(15)
_cell_length_c                   16.4529(14)
_cell_angle_alpha                114.757(4)
_cell_angle_beta                 104.294(4)
_cell_angle_gamma                93.279(5)
_cell_volume                     2735.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    207(2)
_cell_measurement_theta_max      52.615
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.43
_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  0.0967
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41322
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.428
_diffrn_ambient_temperature      207.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5992
_reflns_number_total             9284
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.473
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1335
_refine_ls_restrained_S_all      1.041
_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)+(0.1617P)²+7.7825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3389
_refine_ls_wR_factor_ref         0.3664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C00A(H00A), C00B(H00B), C00F(H00F), C00H(H00H), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01B)
2.c Idealised Me refined as rotating group:
 C01E(H01A,H01C,H01D), C01H(H01E,H01F,H01G), C01I(H01H,H01I,H01J), C01J(H01K,
 H01L,H01M), C01K(H01N,H01O,H01P), C01L(H01Q,H01R,H01S), C01M(H01T,H01U,H01V),
 C01N(H01W,H01X,H01Y), C01O(H01Z,H,HA), C01P(H01,HB,HC), C01Q(H0AA,HD,HE),
 C01R(H1AA,HF,HG), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S001 S 0.92201(16) 0.40247(16) 0.12578(12) 0.0779(6) Uani 1 1 d . . . . .
N002 N 0.2489(4) 0.3127(3) -0.1619(3) 0.0478(11) Uani 1 1 d . . . . .
N003 N 1.2170(4) 0.6972(3) 0.6752(3) 0.0483(11) Uani 1 1 d . . . . .
C004 C 0.7217(5) 0.5599(4) 0.3408(4) 0.0497(14) Uani 1 1 d . . . . .
H004 H 0.7079 0.5970 0.3979 0.060 Uiso 1 1 calc R . . . .
C005 C 0.2545(5) 0.2632(4) -0.2533(4) 0.0447(13) Uani 1 1 d . . . . .
C006 C 0.6363(4) 0.4643(4) 0.1707(4) 0.0427(13) Uani 1 1 d . . . . .
C007 C 0.7518(5) 0.4501(4) 0.1694(4) 0.0473(13) Uani 1 1 d . . . . .
C008 C 0.8473(5) 0.4905(4) 0.2529(4) 0.0472(13) Uani 1 1 d . . . . .
C009 C 1.1205(5) 0.6625(4) 0.5934(3) 0.0420(13) Uani 1 1 d . . . . .
C00A C 0.6255(5) 0.5193(4) 0.2573(4) 0.0500(14) Uani 1 1 d . . . . .
H00A H 0.5511 0.5309 0.2619 0.060 Uiso 1 1 calc R . . . .
C00B C 0.3537(4) 0.4387(4) -0.0071(4) 0.0452(13) Uani 1 1 d . . . . .
H00B H 0.2965 0.4750 -0.0139 0.054 Uiso 1 1 calc R . . . .
C00C C 0.9319(5) 0.5890(4) 0.4288(3) 0.0415(12) Uani 1 1 d . . . . .
C00D C 1.3306(5) 0.6797(4) 0.6792(4) 0.0436(13) Uani 1 1 d . . . . .
C00E C 0.8335(5) 0.5471(4) 0.3416(4) 0.0450(13) Uani 1 1 d . . . . .
C00F C 0.9205(5) 0.5895(4) 0.5111(4) 0.0435(13) Uani 1 1 d . . . . .
H00F H 0.8479 0.5651 0.5116 0.052 Uiso 1 1 calc R . . . .
C00G C 0.3442(4) 0.3494(4) -0.0780(4) 0.0453(13) Uani 1 1 d . . . . .
C00H C 0.4473(4) 0.4741(4) 0.0734(4) 0.0450(13) Uani 1 1 d . . . . .
H00H H 0.4515 0.5340 0.1216 0.054 Uiso 1 1 calc R . . . .
N00I N 0.9510(5) 0.4679(4) 0.2371(4) 0.0695(15) Uani 1 1 d . . . . .
C00J C 0.1316(5) 0.3155(4) -0.1666(4) 0.0450(13) Uani 1 1 d . . . . .
C00K C 0.4301(5) 0.2977(4) -0.0674(4) 0.0478(13) Uani 1 1 d . . . . .
H00K H 0.4234 0.2368 -0.1147 0.057 Uiso 1 1 calc R . . . .
C00L C 0.0637(4) 0.2670(4) -0.2612(3) 0.0398(12) Uani 1 1 d . . . . .
C00M C 0.5357(4) 0.4238(4) 0.0856(4) 0.0436(13) Uani 1 1 d . . . . .
N00N N 0.7843(4) 0.3983(4) 0.0905(4) 0.0672(15) Uani 1 1 d . . . . .
C00O C 1.0134(5) 0.6250(4) 0.5919(4) 0.0449(13) Uani 1 1 d . . . . .
H00O H 1.0038 0.6235 0.6463 0.054 Uiso 1 1 calc R . . . .
C00P C 1.2174(5) 0.7575(4) 0.7661(4) 0.0453(13) Uani 1 1 d . . . . .
C00Q C 1.0412(5) 0.6272(4) 0.4316(4) 0.0483(14) Uani 1 1 d . . . . .
H00Q H 1.0517 0.6275 0.3770 0.058 Uiso 1 1 calc R . . . .
C00R C 0.5254(5) 0.3340(4) 0.0117(4) 0.0458(13) Uani 1 1 d . . . . .
H00R H 0.5843 0.2986 0.0164 0.055 Uiso 1 1 calc R . . . .
C00S C 0.1417(4) 0.2347(4) -0.3160(3) 0.0420(12) Uani 1 1 d . . . . .
C00T C -0.0579(5) 0.2577(4) -0.2854(4) 0.0435(13) Uani 1 1 d . . . . .
H00T H -0.1030 0.2245 -0.3486 0.052 Uiso 1 1 calc R . . . .
C00U C 1.4026(5) 0.7282(4) 0.7727(3) 0.0435(13) Uani 1 1 d . . . . .
C00V C 0.1242(5) 0.1852(4) -0.4125(4) 0.0464(13) Uani 1 1 d . . . . .
H00V H 0.0482 0.1660 -0.4542 0.056 Uiso 1 1 calc R . . . .
C00W C 1.1335(5) 0.6643(4) 0.5125(4) 0.0494(14) Uani 1 1 d . . . . .
H00W H 1.2055 0.6909 0.5130 0.059 Uiso 1 1 calc R . . . .
C00X C 1.3302(5) 0.7776(4) 0.8273(4) 0.0444(13) Uani 1 1 d . . . . .
C00Y C 1.5192(5) 0.7185(4) 0.7945(4) 0.0473(13) Uani 1 1 d . . . . .
H00Y H 1.5670 0.7504 0.8570 0.057 Uiso 1 1 calc R . . . .
C00Z C 0.3510(5) 0.2451(4) -0.2870(4) 0.0516(14) Uani 1 1 d . . . . .
H00Z H 0.4274 0.2658 -0.2459 0.062 Uiso 1 1 calc R . . . .
C010 C 1.3526(5) 0.8388(4) 0.9223(4) 0.0494(14) Uani 1 1 d . . . . .
H010 H 1.4285 0.8537 0.9633 0.059 Uiso 1 1 calc R . . . .
C011 C -0.1119(5) 0.2975(4) -0.2160(4) 0.0482(13) Uani 1 1 d . . . . .
C012 C 0.3302(5) 0.1957(4) -0.3826(4) 0.0540(15) Uani 1 1 d . . . . .
H012 H 0.3945 0.1825 -0.4057 0.065 Uiso 1 1 calc R . . . .
C013 C 0.2185(5) 0.1643(4) -0.4472(4) 0.0526(15) Uani 1 1 d . . . . .
C014 C 1.5659(5) 0.6625(4) 0.7254(4) 0.0511(14) Uani 1 1 d . . . . .
C015 C 0.0785(5) 0.3539(4) -0.0965(4) 0.0555(15) Uani 1 1 d . . . . .
H015 H 0.1229 0.3856 -0.0331 0.067 Uiso 1 1 calc R . . . .
C016 C -0.0408(5) 0.3443(4) -0.1228(4) 0.0568(15) Uani 1 1 d . . . . .
H016 H -0.0767 0.3706 -0.0754 0.068 Uiso 1 1 calc R . . . .
C017 C 1.1529(6) 0.8554(4) 0.8926(4) 0.0604(16) Uani 1 1 d . . . . .
H017 H 1.0923 0.8815 0.9153 0.072 Uiso 1 1 calc R . . . .
C018 C 1.1278(5) 0.7976(4) 0.7984(4) 0.0553(15) Uani 1 1 d . . . . .
H018 H 1.0527 0.7855 0.7572 0.066 Uiso 1 1 calc R . . . .
C019 C 1.3749(5) 0.6224(4) 0.6091(4) 0.0528(15) Uani 1 1 d . . . . .
H019 H 1.3273 0.5891 0.5466 0.063 Uiso 1 1 calc R . . . .
C01A C 0.1956(6) 0.1080(5) -0.5530(4) 0.0639(17) Uani 1 1 d . . . . .
C01B C 1.4905(5) 0.6160(4) 0.6341(4) 0.0544(15) Uani 1 1 d . . . . .
H01B H 1.5209 0.5778 0.5866 0.065 Uiso 1 1 calc R . . . .
C01C C -0.2437(5) 0.2889(4) -0.2446(5) 0.0596(16) Uani 1 1 d . . . . .
C01D C 1.2642(6) 0.8778(4) 0.9570(4) 0.0567(16) Uani 1 1 d . . . . .
C01E C 0.1259(7) 0.1567(5) -0.6050(5) 0.078(2) Uani 1 1 d . . . . .
H01A H 0.0497 0.1584 -0.5951 0.117 Uiso 1 1 calc GR . . . .
H01C H 0.1168 0.1224 -0.6715 0.117 Uiso 1 1 calc GR . . . .
H01D H 0.1668 0.2202 -0.5815 0.117 Uiso 1 1 calc GR . . . .
C01F C 1.6952(5) 0.6548(4) 0.7499(4) 0.0582(15) Uani 1 1 d . . . . .
C01G C 1.2908(7) 0.9441(5) 1.0611(4) 0.074(2) Uani 1 1 d . . . . .
C01H C -0.3034(6) 0.1837(5) -0.2961(5) 0.079(2) Uani 1 1 d . . . . .
H01E H -0.2822 0.1524 -0.3533 0.119 Uiso 1 1 calc GR . . . .
H01F H -0.3874 0.1792 -0.3114 0.119 Uiso 1 1 calc GR . . . .
H01G H -0.2780 0.1540 -0.2557 0.119 Uiso 1 1 calc GR . . . .
C01I C 0.1225(7) 0.0093(5) -0.5860(5) 0.078(2) Uani 1 1 d . . . . .
H01H H 0.1657 -0.0230 -0.5537 0.118 Uiso 1 1 calc GR . . . .
H01I H 0.1072 -0.0271 -0.6531 0.118 Uiso 1 1 calc GR . . . .
H01J H 0.0492 0.0167 -0.5715 0.118 Uiso 1 1 calc GR . . . .
C01J C 0.3075(7) 0.0925(7) -0.5796(5) 0.102(3) Uani 1 1 d . . . . .
H01K H 0.3533 0.1524 -0.5629 0.153 Uiso 1 1 calc GR . . . .
H01L H 0.2888 0.0533 -0.6466 0.153 Uiso 1 1 calc GR . . . .
H01M H 0.3520 0.0617 -0.5462 0.153 Uiso 1 1 calc GR . . . .
C01K C -0.2893(6) 0.3336(6) -0.1613(6) 0.102(3) Uani 1 1 d . . . . .
H01N H -0.2627 0.3070 -0.1181 0.154 Uiso 1 1 calc GR . . . .
H01O H -0.3738 0.3216 -0.1826 0.154 Uiso 1 1 calc GR . . . .
H01P H -0.2605 0.4007 -0.1297 0.154 Uiso 1 1 calc GR . . . .
C01L C -0.2815(7) 0.3322(8) -0.3115(8) 0.116(4) Uani 1 1 d . . . . .
H01Q H -0.2488 0.3988 -0.2797 0.174 Uiso 1 1 calc GR . . . .
H01R H -0.3659 0.3236 -0.3319 0.174 Uiso 1 1 calc GR . . . .
H01S H -0.2539 0.3019 -0.3656 0.174 Uiso 1 1 calc GR . . . .
C01M C 1.3800(9) 1.0319(6) 1.0865(6) 0.111(3) Uani 1 1 d . . . . .
H01T H 1.4489 1.0125 1.0689 0.166 Uiso 1 1 calc GR . . . .
H01U H 1.4017 1.0721 1.1535 0.166 Uiso 1 1 calc GR . . . .
H01V H 1.3452 1.0662 1.0531 0.166 Uiso 1 1 calc GR . . . .
C01N C 1.7297(8) 0.6371(14) 0.8315(9) 0.204(9) Uani 1 1 d . . . . .
H01W H 1.7313 0.6930 0.8872 0.306 Uiso 1 1 calc GR . . . .
H01X H 1.8067 0.6207 0.8382 0.306 Uiso 1 1 calc GR . . . .
H01Y H 1.6743 0.5857 0.8236 0.306 Uiso 1 1 calc GR . . . .
C01O C 1.3555(12) 0.9005(7) 1.1203(6) 0.140(5) Uani 1 1 d . . . . .
H01Z H 1.3052 0.8454 1.1107 0.211 Uiso 1 1 calc GR . . . .
H H 1.3782 0.9457 1.1860 0.211 Uiso 1 1 calc GR . . . .
HA H 1.4246 0.8826 1.1022 0.211 Uiso 1 1 calc GR . . . .
C01P C 1.7677(9) 0.7406(9) 0.7650(13) 0.190(7) Uani 1 1 d . . . . .
H01 H 1.7551 0.7944 0.8161 0.285 Uiso 1 1 calc GR . . . .
HB H 1.7464 0.7488 0.7083 0.285 Uiso 1 1 calc GR . . . .
HC H 1.8492 0.7352 0.7804 0.285 Uiso 1 1 calc GR . . . .
C01Q C 1.7207(8) 0.5719(8) 0.6689(8) 0.136(4) Uani 1 1 d . . . . .
H0AA H 1.6715 0.5142 0.6545 0.204 Uiso 1 1 calc GR . . . .
HD H 1.8019 0.5665 0.6876 0.204 Uiso 1 1 calc GR . . . .
HE H 1.7048 0.5829 0.6138 0.204 Uiso 1 1 calc GR . . . .
C01R C 1.1859(10) 0.9784(11) 1.0880(7) 0.196(8) Uani 1 1 d . . . . .
H1AA H 1.1463 1.0034 1.0466 0.295 Uiso 1 1 calc GR . . . .
HF H 1.2101 1.0272 1.1522 0.295 Uiso 1 1 calc GR . . . .
HG H 1.1333 0.9267 1.0826 0.295 Uiso 1 1 calc GR . . . .
C2 C 0.7988(17) 0.9774(11) 0.2347(13) 0.174(6) Uani 1 1 d . . . . .
H2A H 0.8528 1.0354 0.2542 0.209 Uiso 1 1 calc R . . . .
H2B H 0.8380 0.9480 0.2727 0.209 Uiso 1 1 calc R . . . .
C3 C 0.7087(15) 1.0099(12) 0.2735(14) 0.175(6) Uani 1 1 d . . . . .
H3A H 0.6700 1.0415 0.2376 0.210 Uiso 1 1 calc R . . . .
H3B H 0.6533 0.9527 0.2542 0.210 Uiso 1 1 calc R . . . .
C4 C 0.8057(18) 0.9209(14) 0.1467(15) 0.199(8) Uani 1 1 d . . . . .
H4A H 0.7598 0.8598 0.1288 0.239 Uiso 1 1 calc R . . . .
H4B H 0.7609 0.9456 0.1061 0.239 Uiso 1 1 calc R . . . .
C5 C 0.9000(18) 0.9004(13) 0.1167(14) 0.210(8) Uani 1 1 d . . . . .
H5A H 0.8756 0.8661 0.0489 0.315 Uiso 1 1 calc GR . . . .
H5B H 0.9393 0.8622 0.1434 0.315 Uiso 1 1 calc GR . . . .
H5C H 0.9530 0.9581 0.1364 0.315 Uiso 1 1 calc GR . . . .
C6 C 0.6173(17) 1.0955(13) 0.3964(11) 0.222(9) Uani 1 1 d . . . . .
H6A H 0.5861 1.1383 0.3726 0.334 Uiso 1 1 calc GR . . . .
H6B H 0.6444 1.1276 0.4644 0.334 Uiso 1 1 calc GR . . . .
H6C H 0.5568 1.0420 0.3760 0.334 Uiso 1 1 calc GR . . . .
C7 C 0.711(2) 1.0646(14) 0.3620(15) 0.235(10) Uani 1 1 d . . . . .
H7A H 0.7663 1.1220 0.3822 0.282 Uiso 1 1 calc R . . . .
H7B H 0.7480 1.0330 0.3984 0.282 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
S001 N00I 1.615(5) . ?
S001 N00N 1.604(5) . ?
N002 C005 1.396(7) . ?
N002 C00G 1.424(6) . ?
N002 C00J 1.400(7) . ?
N003 C009 1.414(6) . ?
N003 C00D 1.403(7) . ?
N003 C00P 1.398(7) . ?
C004 H004 0.9400 . ?
C004 C00A 1.425(7) . ?
C004 C00E 1.371(8) . ?
C005 C00S 1.400(7) . ?
C005 C00Z 1.402(8) . ?
C006 C007 1.425(8) . ?
C006 C00A 1.369(8) . ?
C006 C00M 1.470(7) . ?
C007 C008 1.421(7) . ?
C007 N00N 1.382(7) . ?
C008 C00E 1.416(8) . ?
C008 N00I 1.376(8) . ?
C009 C00O 1.381(8) . ?
C009 C00W 1.389(8) . ?
C00A H00A 0.9400 . ?
C00B H00B 0.9400 . ?
C00B C00G 1.388(7) . ?
C00B C00H 1.381(7) . ?
C00C C00E 1.475(7) . ?
C00C C00F 1.390(7) . ?
C00C C00Q 1.400(8) . ?
C00D C00U 1.409(7) . ?
C00D C019 1.388(8) . ?
C00F H00F 0.9400 . ?
C00F C00O 1.380(7) . ?
C00G C00K 1.383(7) . ?
C00H H00H 0.9400 . ?
C00H C00M 1.395(7) . ?
C00J C00L 1.408(7) . ?
C00J C015 1.389(8) . ?
C00K H00K 0.9400 . ?
C00K C00R 1.378(7) . ?
C00L C00S 1.430(7) . ?
C00L C00T 1.401(7) . ?
C00M C00R 1.411(7) . ?
C00O H00O 0.9400 . ?
C00P C00X 1.402(7) . ?
C00P C018 1.390(8) . ?
C00Q H00Q 0.9400 . ?
C00Q C00W 1.375(7) . ?
C00R H00R 0.9400 . ?
C00S C00V 1.398(7) . ?
C00T H00T 0.9400 . ?
C00T C011 1.391(8) . ?
C00U C00X 1.435(8) . ?
C00U C00Y 1.395(8) . ?
C00V H00V 0.9400 . ?
C00V C013 1.389(8) . ?
C00W H00W 0.9400 . ?
C00X C010 1.397(7) . ?
C00Y H00Y 0.9400 . ?
C00Y C014 1.390(8) . ?
C00Z H00Z 0.9400 . ?
C00Z C012 1.379(8) . ?
C010 H010 0.9400 . ?
C010 C01D 1.388(8) . ?
C011 C016 1.402(8) . ?
C011 C01C 1.519(8) . ?
C012 H012 0.9400 . ?
C012 C013 1.400(8) . ?
C013 C01A 1.529(8) . ?
C014 C01B 1.394(8) . ?
C014 C01F 1.535(8) . ?
C015 H015 0.9400 . ?
C015 C016 1.374(8) . ?
C016 H016 0.9400 . ?
C017 H017 0.9400 . ?
C017 C018 1.373(8) . ?
C017 C01D 1.404(9) . ?
C018 H018 0.9400 . ?
C019 H019 0.9400 . ?
C019 C01B 1.374(8) . ?
C01A C01E 1.521(9) . ?
C01A C01I 1.562(10) . ?
C01A C01J 1.519(10) . ?
C01B H01B 0.9400 . ?
C01C C01H 1.557(9) . ?
C01C C01K 1.512(10) . ?
C01C C01L 1.525(10) . ?
C01D C01G 1.525(8) . ?
C01E H01A 0.9700 . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01F C01N 1.453(11) . ?
C01F C01P 1.473(12) . ?
C01F C01Q 1.548(11) . ?
C01G C01M 1.551(11) . ?
C01G C01O 1.515(12) . ?
C01G C01R 1.498(13) . ?
C01H H01E 0.9700 . ?
C01H H01F 0.9700 . ?
C01H H01G 0.9700 . ?
C01I H01H 0.9700 . ?
C01I H01I 0.9700 . ?
C01I H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01J H01L 0.9700 . ?
C01J H01M 0.9700 . ?
C01K H01N 0.9700 . ?
C01K H01O 0.9700 . ?
C01K H01P 0.9700 . ?
C01L H01Q 0.9700 . ?
C01L H01R 0.9700 . ?
C01L H01S 0.9700 . ?
C01M H01T 0.9700 . ?
C01M H01U 0.9700 . ?
C01M H01V 0.9700 . ?
C01N H01W 0.9700 . ?
C01N H01X 0.9700 . ?
C01N H01Y 0.9700 . ?
C01O H01Z 0.9700 . ?
C01O H 0.9700 . ?
C01O HA 0.9700 . ?
C01P H01 0.9700 . ?
C01P HB 0.9700 . ?
C01P HC 0.9700 . ?
C01Q H0AA 0.9700 . ?
C01Q HD 0.9700 . ?
C01Q HE 0.9700 . ?
C01R H1AA 0.9700 . ?
C01R HF 0.9700 . ?
C01R HG 0.9700 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.41(2) . ?
C2 C4 1.37(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C7 1.34(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.35(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C7 1.41(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?

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
N00N S001 N00I 101.3(3) . . ?
C005 N002 C00G 126.5(4) . . ?
C005 N002 C00J 107.9(4) . . ?
C00J N002 C00G 125.5(4) . . ?
C00D N003 C009 126.0(4) . . ?
C00P N003 C009 126.3(5) . . ?
C00P N003 C00D 107.7(4) . . ?
C00A C004 H004 118.5 . . ?
C00E C004 H004 118.5 . . ?
C00E C004 C00A 123.0(5) . . ?
N002 C005 C00S 109.3(4) . . ?
N002 C005 C00Z 130.4(5) . . ?
C00S C005 C00Z 120.2(5) . . ?
C007 C006 C00M 122.8(5) . . ?
C00A C006 C007 115.1(5) . . ?
C00A C006 C00M 122.1(5) . . ?
C008 C007 C006 121.5(5) . . ?
N00N C007 C006 125.6(5) . . ?
N00N C007 C008 112.9(5) . . ?
C00E C008 C007 122.2(5) . . ?
N00I C008 C007 112.6(5) . . ?
N00I C008 C00E 125.2(5) . . ?
C00O C009 N003 120.9(5) . . ?
C00O C009 C00W 119.2(5) . . ?
C00W C009 N003 119.9(5) . . ?
C004 C00A H00A 118.4 . . ?
C006 C00A C004 123.1(5) . . ?
C006 C00A H00A 118.4 . . ?
C00G C00B H00B 120.1 . . ?
C00H C00B H00B 120.1 . . ?
C00H C00B C00G 119.9(5) . . ?
C00F C00C C00E 121.1(5) . . ?
C00F C00C C00Q 117.3(5) . . ?
C00Q C00C C00E 121.6(5) . . ?
N003 C00D C00U 109.1(4) . . ?
C019 C00D N003 130.3(5) . . ?
C019 C00D C00U 120.5(5) . . ?
C004 C00E C008 115.1(5) . . ?
C004 C00E C00C 122.2(5) . . ?
C008 C00E C00C 122.7(5) . . ?
C00C C00F H00F 119.3 . . ?
C00O C00F C00C 121.4(5) . . ?
C00O C00F H00F 119.3 . . ?
C00B C00G N002 120.4(5) . . ?
C00K C00G N002 120.4(5) . . ?
C00K C00G C00B 119.2(5) . . ?
C00B C00H H00H 119.0 . . ?
C00B C00H C00M 122.1(5) . . ?
C00M C00H H00H 119.0 . . ?
C008 N00I S001 106.6(4) . . ?
N002 C00J C00L 108.5(4) . . ?
C015 C00J N002 131.2(5) . . ?
C015 C00J C00L 120.2(5) . . ?
C00G C00K H00K 119.5 . . ?
C00R C00K C00G 121.0(5) . . ?
C00R C00K H00K 119.5 . . ?
C00J C00L C00S 107.4(4) . . ?
C00T C00L C00J 120.2(5) . . ?
C00T C00L C00S 132.4(5) . . ?
C00H C00M C006 121.0(5) . . ?
C00H C00M C00R 117.0(5) . . ?
C00R C00M C006 122.0(5) . . ?
C007 N00N S001 106.5(4) . . ?
C009 C00O H00O 119.8 . . ?
C00F C00O C009 120.4(5) . . ?
C00F C00O H00O 119.8 . . ?
N003 C00P C00X 109.0(5) . . ?
C018 C00P N003 129.9(5) . . ?
C018 C00P C00X 121.1(5) . . ?
C00C C00Q H00Q 119.3 . . ?
C00W C00Q C00C 121.5(5) . . ?
C00W C00Q H00Q 119.3 . . ?
C00K C00R C00M 120.8(5) . . ?
C00K C00R H00R 119.6 . . ?
C00M C00R H00R 119.6 . . ?
C005 C00S C00L 107.0(4) . . ?
C00V C00S C005 120.3(5) . . ?
C00V C00S C00L 132.7(5) . . ?
C00L C00T H00T 119.9 . . ?
C011 C00T C00L 120.1(5) . . ?
C011 C00T H00T 119.9 . . ?
C00D C00U C00X 106.6(5) . . ?
C00Y C00U C00D 119.5(5) . . ?
C00Y C00U C00X 133.9(5) . . ?
C00S C00V H00V 119.8 . . ?
C013 C00V C00S 120.4(5) . . ?
C013 C00V H00V 119.8 . . ?
C009 C00W H00W 119.9 . . ?
C00Q C00W C009 120.1(5) . . ?
C00Q C00W H00W 119.9 . . ?
C00P C00X C00U 107.6(4) . . ?
C010 C00X C00P 119.3(5) . . ?
C010 C00X C00U 133.1(5) . . ?
C00U C00Y H00Y 119.4 . . ?
C014 C00Y C00U 121.1(5) . . ?
C014 C00Y H00Y 119.4 . . ?
C005 C00Z H00Z 121.1 . . ?
C012 C00Z C005 117.8(5) . . ?
C012 C00Z H00Z 121.1 . . ?
C00X C010 H010 119.6 . . ?
C01D C010 C00X 120.9(5) . . ?
C01D C010 H010 119.6 . . ?
C00T C011 C016 117.6(5) . . ?
C00T C011 C01C 119.0(5) . . ?
C016 C011 C01C 123.4(5) . . ?
C00Z C012 H012 118.2 . . ?
C00Z C012 C013 123.5(5) . . ?
C013 C012 H012 118.2 . . ?
C00V C013 C012 117.8(5) . . ?
C00V C013 C01A 118.8(5) . . ?
C012 C013 C01A 123.4(5) . . ?
C00Y C014 C01B 116.9(5) . . ?
C00Y C014 C01F 120.5(5) . . ?
C01B C014 C01F 122.6(5) . . ?
C00J C015 H015 121.0 . . ?
C016 C015 C00J 118.1(5) . . ?
C016 C015 H015 121.0 . . ?
C011 C016 H016 118.1 . . ?
C015 C016 C011 123.7(5) . . ?
C015 C016 H016 118.1 . . ?
C018 C017 H017 118.2 . . ?
C018 C017 C01D 123.6(6) . . ?
C01D C017 H017 118.2 . . ?
C00P C018 H018 121.2 . . ?
C017 C018 C00P 117.7(6) . . ?
C017 C018 H018 121.2 . . ?
C00D C019 H019 121.2 . . ?
C01B C019 C00D 117.7(5) . . ?
C01B C019 H019 121.2 . . ?
C013 C01A C01I 108.7(5) . . ?
C01E C01A C013 110.6(5) . . ?
C01E C01A C01I 108.2(6) . . ?
C01J C01A C013 112.3(6) . . ?
C01J C01A C01E 109.6(6) . . ?
C01J C01A C01I 107.4(6) . . ?
C014 C01B H01B 117.8 . . ?
C019 C01B C014 124.3(5) . . ?
C019 C01B H01B 117.8 . . ?
C011 C01C C01H 110.2(5) . . ?
C011 C01C C01L 110.0(6) . . ?
C01K C01C C011 112.6(5) . . ?
C01K C01C C01H 105.8(6) . . ?
C01K C01C C01L 110.0(7) . . ?
C01L C01C C01H 108.0(6) . . ?
C010 C01D C017 117.4(5) . . ?
C010 C01D C01G 119.8(6) . . ?
C017 C01D C01G 122.7(6) . . ?
C01A C01E H01A 109.5 . . ?
C01A C01E H01C 109.5 . . ?
C01A C01E H01D 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01A C01E H01D 109.5 . . ?
H01C C01E H01D 109.5 . . ?
C014 C01F C01Q 111.2(6) . . ?
C01N C01F C014 111.4(6) . . ?
C01N C01F C01P 111.0(11) . . ?
C01N C01F C01Q 106.2(9) . . ?
C01P C01F C014 110.0(6) . . ?
C01P C01F C01Q 106.9(9) . . ?
C01D C01G C01M 109.2(6) . . ?
C01O C01G C01D 110.5(6) . . ?
C01O C01G C01M 103.2(8) . . ?
C01R C01G C01D 113.4(7) . . ?
C01R C01G C01M 107.0(9) . . ?
C01R C01G C01O 112.9(9) . . ?
C01C C01H H01E 109.5 . . ?
C01C C01H H01F 109.5 . . ?
C01C C01H H01G 109.5 . . ?
H01E C01H H01F 109.5 . . ?
H01E C01H H01G 109.5 . . ?
H01F C01H H01G 109.5 . . ?
C01A C01I H01H 109.5 . . ?
C01A C01I H01I 109.5 . . ?
C01A C01I H01J 109.5 . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
C01A C01J H01K 109.5 . . ?
C01A C01J H01L 109.5 . . ?
C01A C01J H01M 109.5 . . ?
H01K C01J H01L 109.5 . . ?
H01K C01J H01M 109.5 . . ?
H01L C01J H01M 109.5 . . ?
C01C C01K H01N 109.5 . . ?
C01C C01K H01O 109.5 . . ?
C01C C01K H01P 109.5 . . ?
H01N C01K H01O 109.5 . . ?
H01N C01K H01P 109.5 . . ?
H01O C01K H01P 109.5 . . ?
C01C C01L H01Q 109.5 . . ?
C01C C01L H01R 109.5 . . ?
C01C C01L H01S 109.5 . . ?
H01Q C01L H01R 109.5 . . ?
H01Q C01L H01S 109.5 . . ?
H01R C01L H01S 109.5 . . ?
C01G C01M H01T 109.5 . . ?
C01G C01M H01U 109.5 . . ?
C01G C01M H01V 109.5 . . ?
H01T C01M H01U 109.5 . . ?
H01T C01M H01V 109.5 . . ?
H01U C01M H01V 109.5 . . ?
C01F C01N H01W 109.5 . . ?
C01F C01N H01X 109.5 . . ?
C01F C01N H01Y 109.5 . . ?
H01W C01N H01X 109.5 . . ?
H01W C01N H01Y 109.5 . . ?
H01X C01N H01Y 109.5 . . ?
C01G C01O H01Z 109.5 . . ?
C01G C01O H 109.5 . . ?
C01G C01O HA 109.5 . . ?
H01Z C01O H 109.5 . . ?
H01Z C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C01F C01P H01 109.5 . . ?
C01F C01P HB 109.5 . . ?
C01F C01P HC 109.5 . . ?
H01 C01P HB 109.5 . . ?
H01 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C01F C01Q H0AA 109.5 . . ?
C01F C01Q HD 109.5 . . ?
C01F C01Q HE 109.5 . . ?
H0AA C01Q HD 109.5 . . ?
H0AA C01Q HE 109.5 . . ?
HD C01Q HE 109.5 . . ?
C01G C01R H1AA 109.5 . . ?
C01G C01R HF 109.5 . . ?
C01G C01R HG 109.5 . . ?
H1AA C01R HF 109.5 . . ?
H1AA C01R HG 109.5 . . ?
HF C01R HG 109.5 . . ?
H2A C2 H2B 105.2 . . ?
C3 C2 H2A 103.2 . . ?
C3 C2 H2B 103.2 . . ?
C4 C2 H2A 103.2 . . ?
C4 C2 H2B 103.2 . . ?
C4 C2 C3 136(2) . . ?
C2 C3 H3A 104.5 . . ?
C2 C3 H3B 104.5 . . ?
H3A C3 H3B 105.6 . . ?
C7 C3 C2 131(2) . . ?
C7 C3 H3A 104.5 . . ?
C7 C3 H3B 104.5 . . ?
C2 C4 H4A 104.8 . . ?
C2 C4 H4B 104.8 . . ?
H4A C4 H4B 105.8 . . ?
C5 C4 C2 130(2) . . ?
C5 C4 H4A 104.8 . . ?
C5 C4 H4B 104.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C3 C7 C6 129(2) . . ?
C3 C7 H7A 105.2 . . ?
C3 C7 H7B 105.2 . . ?
C6 C7 H7A 105.2 . . ?
C6 C7 H7B 105.2 . . ?
H7A C7 H7B 105.9 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
