# Electronic Supplementary Material (ESI) for ChemComm.
# 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_20220516_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2189303'
loop_
_audit_author_name
_audit_author_address
'Bo Han Bo Han'
;Chengdu University of Traditional Chinese Medicine
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_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         'C27 H25 N3 O4 S'
_chemical_formula_sum            'C27 H25 N3 O4 S'
_chemical_formula_weight         487.56
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.0617(4)
_cell_length_b                   10.9968(5)
_cell_length_c                   27.6122(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2447.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      4.33
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.492
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3986
_reflns_number_total             4512
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.176
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1485 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+0.3254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0983
_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. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
 Sof(H00D)=Sof(C0AB)=Sof(H0AB)=1-FVAR(2)
 Sof(H00R)=Sof(C0AA)=Sof(H0AA)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00R(H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C0AA(H0AA), C0AB(H0AB)
3.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00S(H00F,H00G,H00H), C00X(H00M,H00N,H00S)
;
_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
CL01 S 0.49328(10) 0.61038(7) 0.31639(3) 0.04136(19) Uani 1 1 d . . . . .
C1 C 0.463(2) 0.7118(15) 0.5609(5) 0.086(6) Uani 0.45(2) 1 d . . P A 1
H1A H 0.3509 0.7308 0.5578 0.104 Uiso 0.45(2) 1 calc R . P A 1
H1B H 0.5129 0.7128 0.5912 0.104 Uiso 0.45(2) 1 calc R . P A 1
C2 C 0.580(2) 0.6566(13) 0.5505(5) 0.083(5) Uani 0.55(2) 1 d . . P A 2
H2A H 0.6524 0.6011 0.5366 0.100 Uiso 0.55(2) 1 calc R . P A 2
H2B H 0.5848 0.6725 0.5835 0.100 Uiso 0.55(2) 1 calc R . P A 2
O002 O 0.2219(3) 0.5069(2) 0.41426(9) 0.0499(6) Uani 1 1 d . . . . .
O003 O 0.4434(3) 0.48533(19) 0.31621(8) 0.0494(6) Uani 1 1 d . . . . .
C3 C 0.3267(4) 0.7022(3) 0.29799(11) 0.0406(7) Uani 1 1 d . . . . .
O004 O 0.5677(3) 0.5784(2) 0.45515(8) 0.0519(6) Uani 1 1 d . . . . .
O005 O 0.6360(3) 0.6449(2) 0.28901(9) 0.0548(6) Uani 1 1 d . . . . .
N006 N 0.5230(3) 0.6409(2) 0.37440(9) 0.0414(6) Uani 1 1 d . . . . .
N007 N 0.4058(3) 0.3467(2) 0.40686(10) 0.0446(6) Uani 1 1 d . . . . .
N008 N 0.5781(4) 0.3313(3) 0.39725(11) 0.0508(7) Uani 1 1 d . . . . .
C00A C 0.3610(4) 0.4657(3) 0.40978(11) 0.0405(7) Uani 1 1 d . . . . .
C00B C 0.5477(4) 0.7628(3) 0.39137(12) 0.0441(7) Uani 1 1 d . . . . .
C00C C 0.5257(4) 0.5371(3) 0.40891(11) 0.0424(7) Uani 1 1 d . . . . .
C00D C 0.0553(5) 0.8316(3) 0.26347(13) 0.0521(9) Uani 1 1 d . . . . .
C00E C 0.0397(4) 0.7503(3) 0.30158(13) 0.0524(9) Uani 1 1 d . . . . .
H00E H -0.0639 0.7389 0.3157 0.063 Uiso 1 1 calc R . . . .
C00F C 0.2944(4) 0.2508(3) 0.39387(12) 0.0459(8) Uani 1 1 d . . . . .
C00G C 0.5162(5) 0.7879(3) 0.44002(12) 0.0529(8) Uani 1 1 d . . . . .
C00H C 0.6465(4) 0.4363(3) 0.39749(13) 0.0474(8) Uani 1 1 d . . . . .
C00I C 0.1730(4) 0.6863(3) 0.31915(13) 0.0480(8) Uani 1 1 d . . . . .
H00I H 0.1600 0.6329 0.3450 0.058 Uiso 1 1 calc R . . . .
C00J C 0.5999(5) 0.8550(3) 0.36073(13) 0.0519(9) Uani 1 1 d . . . . .
H00J H 0.6254 0.8381 0.3286 0.062 Uiso 1 1 calc R . . . .
C00K C 0.3472(5) 0.7831(4) 0.26046(13) 0.0565(9) Uani 1 1 d . . . . .
H00K H 0.4512 0.7947 0.2466 0.068 Uiso 1 1 calc R . . . .
C00L C 0.6137(5) 0.9732(3) 0.37847(16) 0.0648(11) Uani 1 1 d . . . . .
H00L H 0.6450 1.0358 0.3577 0.078 Uiso 1 1 calc R . . . .
C00M C 0.1735(5) 0.2131(3) 0.42594(14) 0.0573(9) Uani 1 1 d . . . . .
C00N C 0.8285(4) 0.4550(4) 0.39106(16) 0.0646(11) Uani 1 1 d . . . . .
H00A H 0.8810 0.3783 0.3848 0.097 Uiso 1 1 calc GR . . . .
H00B H 0.8742 0.4900 0.4200 0.097 Uiso 1 1 calc GR . . . .
H00C H 0.8475 0.5089 0.3643 0.097 Uiso 1 1 calc GR . . . .
C00O C 0.5359(5) 0.9054(4) 0.45676(15) 0.0665(11) Uani 1 1 d . . . . .
H00O H 0.5178 0.9223 0.4893 0.080 Uiso 1 1 calc R . . . .
C00P C 0.2114(5) 0.8468(4) 0.24360(14) 0.0639(11) Uani 1 1 d . . . . .
H00P H 0.2252 0.9015 0.2182 0.077 Uiso 1 1 calc R . . . .
C00Q C 0.3087(6) 0.2009(4) 0.34822(15) 0.0640(10) Uani 1 1 d . . . . .
H00Q H 0.3923 0.2275 0.3275 0.077 Uiso 1 1 calc R . . . .
C00R C 0.4697(5) 0.6816(3) 0.47180(13) 0.0592(10) Uani 1 1 d . . . . .
H00R H 0.3502 0.6651 0.4720 0.071 Uiso 0.44(5) 1 calc R . P B 1
H00D H 0.3543 0.6621 0.4637 0.071 Uiso 0.56(5) 1 calc R . P B 2
C00S C -0.0905(5) 0.9008(5) 0.24427(17) 0.0776(13) Uani 1 1 d . . . . .
H00F H -0.0789 0.9110 0.2099 0.116 Uiso 1 1 calc GR . . . .
H00G H -0.0956 0.9791 0.2596 0.116 Uiso 1 1 calc GR . . . .
H00H H -0.1906 0.8565 0.2510 0.116 Uiso 1 1 calc GR . . . .
C00T C 0.5818(6) 0.9978(4) 0.42600(17) 0.0750(13) Uani 1 1 d . . . . .
H00T H 0.5912 1.0769 0.4376 0.090 Uiso 1 1 calc R . . . .
C00U C 0.2002(7) 0.1120(4) 0.33304(18) 0.0858(15) Uani 1 1 d . . . . .
H00U H 0.2101 0.0776 0.3024 0.103 Uiso 1 1 calc R . . . .
C00V C 0.0638(6) 0.1242(4) 0.40904(19) 0.0831(14) Uani 1 1 d . . . . .
H00V H -0.0211 0.0977 0.4293 0.100 Uiso 1 1 calc R . . . .
C00W C 0.0772(7) 0.0753(4) 0.3640(2) 0.0920(16) Uani 1 1 d . . . . .
H00W H 0.0019 0.0163 0.3541 0.110 Uiso 1 1 calc R . . . .
C00X C 0.1608(7) 0.2628(5) 0.47614(16) 0.0823(14) Uani 1 1 d . . . . .
H00M H 0.0770 0.3249 0.4771 0.123 Uiso 1 1 calc GR . . . .
H00N H 0.2655 0.2969 0.4855 0.123 Uiso 1 1 calc GR . . . .
H00S H 0.1315 0.1986 0.4981 0.123 Uiso 1 1 calc GR . . . .
C0AA C 0.547(4) 0.685(2) 0.5237(7) 0.049(5) Uani 0.44(5) 1 d . . P A 1
H0AA H 0.6589 0.6660 0.5274 0.059 Uiso 0.44(5) 1 calc R . P B 1
C0AB C 0.470(5) 0.712(2) 0.5238(6) 0.071(5) Uani 0.56(5) 1 d . . P A 2
H0AB H 0.3959 0.7676 0.5368 0.086 Uiso 0.56(5) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CL01 O003 1.433(2) . ?
CL01 C3 1.755(3) . ?
CL01 O005 1.428(2) . ?
CL01 N006 1.654(2) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C0AA 1.27(4) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C2 C0AB 1.30(4) . ?
O002 C00A 1.216(4) . ?
C3 C00I 1.381(5) . ?
C3 C00K 1.376(5) . ?
O004 C00C 1.397(4) . ?
O004 C00R 1.457(5) . ?
N006 C00B 1.434(4) . ?
N006 C00C 1.487(4) . ?
N007 N008 1.424(4) . ?
N007 C00A 1.359(4) . ?
N007 C00F 1.431(4) . ?
N008 C00H 1.279(5) . ?
C00A C00C 1.543(4) . ?
C00B C00G 1.395(5) . ?
C00B C00J 1.386(5) . ?
C00C C00H 1.509(5) . ?
C00D C00E 1.386(5) . ?
C00D C00P 1.383(6) . ?
C00D C00S 1.497(5) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.373(5) . ?
C00F C00M 1.381(5) . ?
C00F C00Q 1.380(5) . ?
C00G C00O 1.382(5) . ?
C00G C00R 1.509(5) . ?
C00H C00N 1.492(5) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.394(5) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.381(5) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.364(6) . ?
C00M C00V 1.398(6) . ?
C00M C00X 1.494(6) . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.375(6) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.377(6) . ?
C00R H00R 0.9800 . ?
C00R H00D 0.9800 . ?
C00R C0AA 1.563(18) . ?
C00R C0AB 1.473(15) . ?
C00S H00F 0.9600 . ?
C00S H00G 0.9600 . ?
C00S H00H 0.9600 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.371(7) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.358(7) . ?
C00W H00W 0.9300 . ?
C00X H00M 0.9600 . ?
C00X H00N 0.9600 . ?
C00X H00S 0.9600 . ?
C0AA H0AA 0.9300 . ?
C0AB H0AB 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
O003 CL01 C3 109.64(14) . . ?
O003 CL01 N006 103.83(13) . . ?
O005 CL01 O003 118.64(15) . . ?
O005 CL01 C3 108.08(15) . . ?
O005 CL01 N006 110.01(15) . . ?
N006 CL01 C3 105.92(14) . . ?
H1A C1 H1B 120.0 . . ?
C0AA C1 H1A 120.0 . . ?
C0AA C1 H1B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C0AB C2 H2A 120.0 . . ?
C0AB C2 H2B 120.0 . . ?
C00I C3 CL01 119.4(2) . . ?
C00K C3 CL01 119.9(3) . . ?
C00K C3 C00I 120.5(3) . . ?
C00C O004 C00R 114.2(3) . . ?
C00B N006 CL01 121.8(2) . . ?
C00B N006 C00C 120.4(2) . . ?
C00C N006 CL01 117.82(19) . . ?
N008 N007 C00F 118.5(3) . . ?
C00A N007 N008 112.6(3) . . ?
C00A N007 C00F 123.8(3) . . ?
C00H N008 N007 108.2(3) . . ?
O002 C00A N007 127.6(3) . . ?
O002 C00A C00C 127.2(3) . . ?
N007 C00A C00C 105.1(3) . . ?
C00G C00B N006 118.3(3) . . ?
C00J C00B N006 121.8(3) . . ?
C00J C00B C00G 119.9(3) . . ?
O004 C00C N006 109.8(2) . . ?
O004 C00C C00A 111.1(3) . . ?
O004 C00C C00H 105.9(3) . . ?
N006 C00C C00A 112.8(3) . . ?
N006 C00C C00H 116.1(3) . . ?
C00H C00C C00A 100.6(2) . . ?
C00E C00D C00S 121.7(4) . . ?
C00P C00D C00E 117.5(3) . . ?
C00P C00D C00S 120.8(3) . . ?
C00D C00E H00E 119.1 . . ?
C00I C00E C00D 121.8(3) . . ?
C00I C00E H00E 119.1 . . ?
C00M C00F N007 120.3(3) . . ?
C00Q C00F N007 118.0(3) . . ?
C00Q C00F C00M 121.7(3) . . ?
C00B C00G C00R 116.9(3) . . ?
C00O C00G C00B 119.1(3) . . ?
C00O C00G C00R 124.0(3) . . ?
N008 C00H C00C 112.7(3) . . ?
N008 C00H C00N 123.2(3) . . ?
C00N C00H C00C 123.9(3) . . ?
C3 C00I H00I 120.4 . . ?
C00E C00I C3 119.2(3) . . ?
C00E C00I H00I 120.4 . . ?
C00B C00J H00J 120.3 . . ?
C00B C00J C00L 119.5(4) . . ?
C00L C00J H00J 120.3 . . ?
C3 C00K H00K 120.4 . . ?
C3 C00K C00P 119.1(3) . . ?
C00P C00K H00K 120.4 . . ?
C00J C00L H00L 119.7 . . ?
C00T C00L C00J 120.5(4) . . ?
C00T C00L H00L 119.7 . . ?
C00F C00M C00V 116.3(4) . . ?
C00F C00M C00X 122.3(4) . . ?
C00V C00M C00X 121.5(4) . . ?
C00H C00N H00A 109.5 . . ?
C00H C00N H00B 109.5 . . ?
C00H C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00G C00O H00O 119.5 . . ?
C00T C00O C00G 121.0(4) . . ?
C00T C00O H00O 119.5 . . ?
C00D C00P H00P 119.1 . . ?
C00K C00P C00D 121.7(3) . . ?
C00K C00P H00P 119.1 . . ?
C00F C00Q H00Q 119.8 . . ?
C00U C00Q C00F 120.5(4) . . ?
C00U C00Q H00Q 119.8 . . ?
O004 C00R C00G 106.5(3) . . ?
O004 C00R H00R 113.0 . . ?
O004 C00R H00D 105.8 . . ?
O004 C00R C0AA 95.2(13) . . ?
O004 C00R C0AB 118.8(16) . . ?
C00G C00R H00R 113.0 . . ?
C00G C00R H00D 105.8 . . ?
C00G C00R C0AA 114.6(6) . . ?
C0AA C00R H00R 113.0 . . ?
C0AB C00R C00G 113.0(7) . . ?
C0AB C00R H00D 105.8 . . ?
C00D C00S H00F 109.5 . . ?
C00D C00S H00G 109.5 . . ?
C00D C00S H00H 109.5 . . ?
H00F C00S H00G 109.5 . . ?
H00F C00S H00H 109.5 . . ?
H00G C00S H00H 109.5 . . ?
C00L C00T C00O 119.9(4) . . ?
C00L C00T H00T 120.0 . . ?
C00O C00T H00T 120.0 . . ?
C00Q C00U H00U 120.7 . . ?
C00W C00U C00Q 118.6(4) . . ?
C00W C00U H00U 120.7 . . ?
C00M C00V H00V 118.9 . . ?
C00W C00V C00M 122.1(4) . . ?
C00W C00V H00V 118.9 . . ?
C00U C00W H00W 119.6 . . ?
C00V C00W C00U 120.8(4) . . ?
C00V C00W H00W 119.6 . . ?
C00M C00X H00M 109.5 . . ?
C00M C00X H00N 109.5 . . ?
C00M C00X H00S 109.5 . . ?
H00M C00X H00N 109.5 . . ?
H00M C00X H00S 109.5 . . ?
H00N C00X H00S 109.5 . . ?
C1 C0AA C00R 122(3) . . ?
C1 C0AA H0AA 118.9 . . ?
C00R C0AA H0AA 118.9 . . ?
C2 C0AB C00R 117(3) . . ?
C2 C0AB H0AB 121.7 . . ?
C00R C0AB H0AB 121.7 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
