# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2223845'
loop_
_audit_author_name
_audit_author_address
WYT
;NENU
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H19 Br N2 O2 S)'
_chemical_formula_sum            'C54 H38 Br2 N4 O4 S2'
_chemical_formula_weight         1030.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.2241(8)
_cell_length_b                   10.3990(10)
_cell_length_c                   25.056(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2403.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      64.417
_cell_measurement_theta_min      3.528
_shelx_estimated_absorpt_T_max   0.488
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    3.356
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9599
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        63.862
_diffrn_reflns_theta_max         63.862
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      287.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                3609
_reflns_number_total             3816
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 1409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.092(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.071
_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)+(0.0604P)²+1.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N003(H003), N006(H006)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), 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)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.00259(15) 0.19228(11) 0.13180(5) 0.0385(3) Uani 1 1 d . . . . .
Br01 Br 0.48675(7) -0.14161(8) -0.00582(3) 0.0706(3) Uani 1 1 d . . . . .
O004 O -0.2438(4) -0.1689(4) 0.08556(16) 0.0493(10) Uani 1 1 d . . . . .
O005 O -0.7120(4) -0.3600(5) 0.26678(17) 0.0609(12) Uani 1 1 d . . . . .
N003 N -0.1998(4) 0.0154(4) 0.13244(16) 0.0338(9) Uani 1 1 d . . . . .
H003 H -0.232611 0.060994 0.158419 0.041 Uiso 1 1 d R . . . .
N006 N -0.0253(5) -0.0101(4) 0.06756(16) 0.0416(11) Uani 1 1 d . . . . .
H006 H -0.068589 -0.081449 0.060740 0.050 Uiso 1 1 d R . . . .
C007 C -0.4385(5) -0.2179(5) 0.18232(17) 0.0287(10) Uani 1 1 d . . . . .
C008 C -0.5738(5) -0.2329(5) 0.20712(18) 0.0318(11) Uani 1 1 d . . . . .
C009 C -0.2793(5) -0.0927(5) 0.12005(19) 0.0318(11) Uani 1 1 d . . . . .
C00A C -0.4176(5) -0.1072(5) 0.15100(18) 0.0301(11) Uani 1 1 d . . . . .
C00B C -0.0736(5) 0.0598(5) 0.10832(18) 0.0295(10) Uani 1 1 d . . . . .
C00C C 0.3251(5) -0.0287(5) -0.0023(2) 0.0404(12) Uani 1 1 d . . . . .
C00D C -0.3267(5) -0.4371(5) 0.1673(2) 0.0344(11) Uani 1 1 d . . . . .
C00E C 0.2105(6) -0.0596(5) 0.0315(2) 0.0369(12) Uani 1 1 d . . . . .
H00E H 0.212054 -0.134801 0.051524 0.044 Uiso 1 1 calc R . . . .
C00F C 0.0947(5) 0.0238(5) 0.0346(2) 0.0359(12) Uani 1 1 d . . . . .
C00G C -0.3176(5) -0.3125(5) 0.18833(19) 0.0331(11) Uani 1 1 d . . . . .
C00H C -0.5207(6) -0.4137(5) 0.09723(19) 0.0375(11) Uani 1 1 d . . . . .
H00H H -0.477681 -0.337561 0.085876 0.045 Uiso 1 1 calc R . . . .
C00I C -0.4587(5) -0.4827(5) 0.1387(2) 0.0372(12) Uani 1 1 d . . . . .
C00J C -0.5270(6) -0.0177(5) 0.1448(2) 0.0398(12) Uani 1 1 d . . . . .
H00J H -0.510158 0.055679 0.124542 0.048 Uiso 1 1 calc R . . . .
C00K C -0.6001(6) -0.3424(6) 0.2431(2) 0.0427(13) Uani 1 1 d . . . . .
H00K H -0.525595 -0.401581 0.247929 0.051 Uiso 1 1 calc R . . . .
C00L C -0.6613(6) -0.0356(5) 0.1683(2) 0.0421(12) Uani 1 1 d . . . . .
H00L H -0.735397 0.023712 0.162990 0.050 Uiso 1 1 calc R . . . .
C00M C -0.6835(5) -0.1430(5) 0.1998(2) 0.0379(11) Uani 1 1 d . . . . .
H00M H -0.772844 -0.155250 0.216276 0.045 Uiso 1 1 calc R . . . .
C00N C -0.0849(7) -0.4792(7) 0.1997(2) 0.0573(17) Uani 1 1 d . . . . .
H00N H -0.006448 -0.534772 0.202850 0.069 Uiso 1 1 calc R . . . .
C00O C 0.3242(7) 0.0796(6) -0.0325(2) 0.0496(15) Uani 1 1 d . . . . .
H00O H 0.401857 0.098550 -0.054804 0.060 Uiso 1 1 calc R . . . .
C00P C -0.1932(6) -0.2745(6) 0.2152(2) 0.0468(14) Uani 1 1 d . . . . .
H00P H -0.187967 -0.191970 0.229374 0.056 Uiso 1 1 calc R . . . .
C00Q C -0.0772(6) -0.3569(8) 0.2213(2) 0.0585(17) Uani 1 1 d . . . . .
H00Q H 0.005157 -0.330541 0.239716 0.070 Uiso 1 1 calc R . . . .
C00R C -0.2083(6) -0.5186(6) 0.1737(2) 0.0487(14) Uani 1 1 d . . . . .
H00R H -0.212714 -0.601700 0.160007 0.058 Uiso 1 1 calc R . . . .
C00S C 0.0923(6) 0.1350(6) 0.0042(2) 0.0482(13) Uani 1 1 d . . . . .
H00S H 0.014229 0.191365 0.006580 0.058 Uiso 1 1 calc R . . . .
C00T C 0.2061(7) 0.1617(6) -0.0295(2) 0.0567(16) Uani 1 1 d . . . . .
H00T H 0.203826 0.235391 -0.050512 0.068 Uiso 1 1 calc R . . . .
C00U C -0.6453(7) -0.4564(6) 0.0727(2) 0.0521(15) Uani 1 1 d . . . . .
H00U H -0.686129 -0.408977 0.045036 0.063 Uiso 1 1 calc R . . . .
C00V C -0.5232(8) -0.5977(6) 0.1530(3) 0.0633(18) Uani 1 1 d . . . . .
H00V H -0.480874 -0.647449 0.179563 0.076 Uiso 1 1 calc R . . . .
C00W C -0.6477(8) -0.6404(8) 0.1291(4) 0.080(2) Uani 1 1 d . . . . .
H00W H -0.689750 -0.717296 0.140008 0.096 Uiso 1 1 calc R . . . .
C00X C -0.7100(7) -0.5703(7) 0.0892(3) 0.071(2) Uani 1 1 d . . . . .
H00X H -0.795170 -0.598579 0.073203 0.085 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
S1 C00B 1.654(5) . ?
Br01 C00C 1.900(5) . ?
O004 C009 1.217(6) . ?
O005 C00K 1.204(6) . ?
N003 H003 0.8604 . ?
N003 C009 1.378(6) . ?
N003 C00B 1.391(6) . ?
N006 H006 0.8599 . ?
N006 C00B 1.330(6) . ?
N006 C00F 1.426(6) . ?
C007 C008 1.403(7) . ?
C007 C00A 1.406(7) . ?
C007 C00G 1.494(7) . ?
C008 C00K 1.474(7) . ?
C008 C00M 1.390(7) . ?
C009 C00A 1.501(6) . ?
C00A C00J 1.382(7) . ?
C00C C00E 1.392(7) . ?
C00C C00O 1.356(8) . ?
C00D C00G 1.402(8) . ?
C00D C00I 1.490(7) . ?
C00D C00R 1.393(7) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.378(7) . ?
C00F C00S 1.385(8) . ?
C00G C00P 1.388(7) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.386(7) . ?
C00H C00U 1.377(7) . ?
C00I C00V 1.383(8) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.384(8) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.383(8) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.384(10) . ?
C00N C00R 1.374(9) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.386(9) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.379(9) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.376(8) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00X 1.390(10) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.369(10) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.363(11) . ?
C00X H00X 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
C009 N003 H003 115.7 . . ?
C009 N003 C00B 128.2(4) . . ?
C00B N003 H003 116.1 . . ?
C00B N006 H006 118.0 . . ?
C00B N006 C00F 124.7(4) . . ?
C00F N006 H006 117.3 . . ?
C008 C007 C00A 117.4(4) . . ?
C008 C007 C00G 123.1(4) . . ?
C00A C007 C00G 119.5(4) . . ?
C007 C008 C00K 120.2(5) . . ?
C00M C008 C007 121.0(5) . . ?
C00M C008 C00K 118.7(4) . . ?
O004 C009 N003 123.2(4) . . ?
O004 C009 C00A 122.0(4) . . ?
N003 C009 C00A 114.7(4) . . ?
C007 C00A C009 119.1(4) . . ?
C00J C00A C007 120.9(4) . . ?
C00J C00A C009 119.7(4) . . ?
N003 C00B S1 118.5(3) . . ?
N006 C00B S1 125.9(4) . . ?
N006 C00B N003 115.6(4) . . ?
C00E C00C Br01 118.8(4) . . ?
C00O C00C Br01 119.5(4) . . ?
C00O C00C C00E 121.7(5) . . ?
C00G C00D C00I 121.7(4) . . ?
C00R C00D C00G 118.2(5) . . ?
C00R C00D C00I 120.1(5) . . ?
C00C C00E H00E 120.7 . . ?
C00F C00E C00C 118.6(5) . . ?
C00F C00E H00E 120.7 . . ?
C00E C00F N006 118.7(5) . . ?
C00E C00F C00S 120.4(5) . . ?
C00S C00F N006 120.8(5) . . ?
C00D C00G C007 121.7(4) . . ?
C00P C00G C007 118.6(5) . . ?
C00P C00G C00D 119.7(5) . . ?
C00I C00H H00H 119.6 . . ?
C00U C00H H00H 119.6 . . ?
C00U C00H C00I 120.8(5) . . ?
C00H C00I C00D 122.2(5) . . ?
C00V C00I C00D 120.2(5) . . ?
C00V C00I C00H 117.6(5) . . ?
C00A C00J H00J 119.5 . . ?
C00A C00J C00L 121.0(5) . . ?
C00L C00J H00J 119.5 . . ?
O005 C00K C008 124.0(5) . . ?
O005 C00K H00K 118.0 . . ?
C008 C00K H00K 118.0 . . ?
C00J C00L H00L 120.5 . . ?
C00M C00L C00J 118.9(5) . . ?
C00M C00L H00L 120.5 . . ?
C008 C00M H00M 119.7 . . ?
C00L C00M C008 120.7(5) . . ?
C00L C00M H00M 119.7 . . ?
C00Q C00N H00N 119.9 . . ?
C00R C00N H00N 119.9 . . ?
C00R C00N C00Q 120.2(6) . . ?
C00C C00O H00O 120.4 . . ?
C00C C00O C00T 119.1(5) . . ?
C00T C00O H00O 120.4 . . ?
C00G C00P H00P 119.4 . . ?
C00Q C00P C00G 121.2(6) . . ?
C00Q C00P H00P 119.4 . . ?
C00N C00Q H00Q 120.4 . . ?
C00P C00Q C00N 119.2(5) . . ?
C00P C00Q H00Q 120.4 . . ?
C00D C00R H00R 119.3 . . ?
C00N C00R C00D 121.5(6) . . ?
C00N C00R H00R 119.3 . . ?
C00F C00S H00S 120.2 . . ?
C00T C00S C00F 119.6(6) . . ?
C00T C00S H00S 120.2 . . ?
C00O C00T H00T 119.7 . . ?
C00S C00T C00O 120.6(6) . . ?
C00S C00T H00T 119.7 . . ?
C00H C00U H00U 120.0 . . ?
C00H C00U C00X 120.0(6) . . ?
C00X C00U H00U 120.0 . . ?
C00I C00V H00V 119.0 . . ?
C00W C00V C00I 121.9(6) . . ?
C00W C00V H00V 119.0 . . ?
C00V C00W H00W 120.0 . . ?
C00X C00W C00V 120.0(7) . . ?
C00X C00W H00W 120.0 . . ?
C00U C00X H00X 120.2 . . ?
C00W C00X C00U 119.6(6) . . ?
C00W C00X H00X 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C00C C00E C00F 178.9(4) . . . . ?
Br01 C00C C00O C00T -179.8(4) . . . . ?
O004 C009 C00A C007 61.1(7) . . . . ?
O004 C009 C00A C00J -113.4(6) . . . . ?
N003 C009 C00A C007 -121.2(5) . . . . ?
N003 C009 C00A C00J 64.2(6) . . . . ?
N006 C00F C00S C00T -176.4(5) . . . . ?
C007 C008 C00K O005 178.2(5) . . . . ?
C007 C008 C00M C00L -0.8(8) . . . . ?
C007 C00A C00J C00L -1.4(7) . . . . ?
C007 C00G C00P C00Q -179.0(5) . . . . ?
C008 C007 C00A C009 -174.9(4) . . . . ?
C008 C007 C00A C00J -0.4(7) . . . . ?
C008 C007 C00G C00D 67.2(6) . . . . ?
C008 C007 C00G C00P -113.3(6) . . . . ?
C009 N003 C00B S1 -178.9(4) . . . . ?
C009 N003 C00B N006 1.3(7) . . . . ?
C009 C00A C00J C00L 173.0(5) . . . . ?
C00A C007 C008 C00K -176.2(4) . . . . ?
C00A C007 C008 C00M 1.5(7) . . . . ?
C00A C007 C00G C00D -113.6(5) . . . . ?
C00A C007 C00G C00P 66.0(6) . . . . ?
C00A C00J C00L C00M 2.1(8) . . . . ?
C00B N003 C009 O004 2.5(8) . . . . ?
C00B N003 C009 C00A -175.1(5) . . . . ?
C00B N006 C00F C00E 121.2(6) . . . . ?
C00B N006 C00F C00S -62.0(7) . . . . ?
C00C C00E C00F N006 177.6(4) . . . . ?
C00C C00E C00F C00S 0.7(8) . . . . ?
C00C C00O C00T C00S 1.1(9) . . . . ?
C00D C00G C00P C00Q 0.5(8) . . . . ?
C00D C00I C00V C00W 177.4(7) . . . . ?
C00E C00C C00O C00T 0.0(9) . . . . ?
C00E C00F C00S C00T 0.4(8) . . . . ?
C00F N006 C00B S1 -5.2(8) . . . . ?
C00F N006 C00B N003 174.6(5) . . . . ?
C00F C00S C00T C00O -1.4(9) . . . . ?
C00G C007 C008 C00K 3.0(7) . . . . ?
C00G C007 C008 C00M -179.2(4) . . . . ?
C00G C007 C00A C009 5.8(6) . . . . ?
C00G C007 C00A C00J -179.7(4) . . . . ?
C00G C00D C00I C00H 51.2(7) . . . . ?
C00G C00D C00I C00V -129.1(6) . . . . ?
C00G C00D C00R C00N -0.2(8) . . . . ?
C00G C00P C00Q C00N 0.6(9) . . . . ?
C00H C00I C00V C00W -2.9(10) . . . . ?
C00H C00U C00X C00W -1.3(11) . . . . ?
C00I C00D C00G C007 -1.2(7) . . . . ?
C00I C00D C00G C00P 179.3(5) . . . . ?
C00I C00D C00R C00N 179.8(5) . . . . ?
C00I C00H C00U C00X -0.3(9) . . . . ?
C00I C00V C00W C00X 1.3(13) . . . . ?
C00J C00L C00M C008 -1.1(8) . . . . ?
C00K C008 C00M C00L 177.0(5) . . . . ?
C00M C008 C00K O005 0.4(8) . . . . ?
C00O C00C C00E C00F -0.9(8) . . . . ?
C00Q C00N C00R C00D 1.3(10) . . . . ?
C00R C00D C00G C007 178.8(5) . . . . ?
C00R C00D C00G C00P -0.8(7) . . . . ?
C00R C00D C00I C00H -128.8(6) . . . . ?
C00R C00D C00I C00V 51.0(8) . . . . ?
C00R C00N C00Q C00P -1.6(10) . . . . ?
C00U C00H C00I C00D -177.9(5) . . . . ?
C00U C00H C00I C00V 2.3(8) . . . . ?
C00V C00W C00X C00U 0.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
