# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_hxl0514_0m
_database_code_depnum_ccdc_archive 'CCDC 2083884'
loop_
_audit_author_name
_audit_author_address
'xiaoli huang'
;xian jiaotong university
China
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_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        A
_chemical_formula_moiety         '2(C16 H14 Cl N O4)'
_chemical_formula_sum            'C32 H28 Cl2 N2 O8'
_chemical_formula_weight         639.46
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7268(3)
_cell_length_b                   8.8198(3)
_cell_length_c                   9.8887(3)
_cell_angle_alpha                94.7650(10)
_cell_angle_beta                 107.4040(10)
_cell_angle_gamma                93.8140(10)
_cell_volume                     720.42(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.450
_cell_measurement_theta_min      2.457
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1231 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                2902
_reflns_number_total             3325
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.059
_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)+(0.0505P)²+0.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1010
_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 Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00E(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00F(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L)
2.d Idealised Me refined as rotating group:
 C00M(H00J,H00M,H00N)
;
_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 Cl 0.42221(4) 0.60632(4) 0.35879(4) 0.04754(13) Uani 1 1 d . . . . .
O002 O 0.84775(13) 0.83136(12) 0.20804(11) 0.0458(2) Uani 1 1 d . . . . .
O003 O 0.86321(16) 0.28584(16) 0.37386(15) 0.0663(4) Uani 1 1 d . . . . .
O10 O 0.58038(19) 1.14623(18) 0.96708(16) 0.0797(4) Uani 1 1 d . . . . .
N1 N 0.69958(19) 1.11525(15) 0.93383(15) 0.0552(4) Uani 1 1 d . . . . .
C006 C 0.70458(15) 0.71873(14) 0.34152(14) 0.0344(3) Uani 1 1 d . . . . .
C007 C 0.62852(15) 0.82015(14) 0.55632(14) 0.0344(3) Uani 1 1 d . . . . .
C008 C 0.60559(15) 0.72286(14) 0.42194(14) 0.0350(3) Uani 1 1 d . . . . .
O009 O 0.8359(2) 1.1679(2) 1.00138(18) 0.0978(6) Uani 1 1 d . . . . .
C00A C 0.68166(15) 0.61113(15) 0.20798(14) 0.0359(3) Uani 1 1 d . . . . .
H00A H 0.5778 0.6254 0.1392 0.043 Uiso 1 1 calc R . . . .
C00B C 0.84487(17) 0.83519(16) 0.35226(16) 0.0411(3) Uani 1 1 d . . . . .
H00B H 0.8264 0.9360 0.3877 0.049 Uiso 1 1 calc R . . . .
H00C H 0.9451 0.8062 0.4142 0.049 Uiso 1 1 calc R . . . .
C00C C 0.78371(16) 0.87896(16) 0.64024(15) 0.0406(3) Uani 1 1 d . . . . .
H00D H 0.8721 0.8524 0.6125 0.049 Uiso 1 1 calc R . . . .
C00D C 0.67538(18) 1.01039(15) 0.80435(15) 0.0417(3) Uani 1 1 d . . . . .
C00E C 0.68489(16) 0.44091(15) 0.22921(16) 0.0413(3) Uani 1 1 d . . . . .
H00E H 0.6127 0.4156 0.2837 0.050 Uiso 1 1 calc R . . . .
H00F H 0.6435 0.3815 0.1366 0.050 Uiso 1 1 calc R . . . .
C00F C 0.49774(16) 0.85538(16) 0.60388(15) 0.0392(3) Uani 1 1 d . . . . .
H00G H 0.3940 0.8146 0.5510 0.047 Uiso 1 1 calc R . . . .
C00G C 0.84800(18) 0.39401(17) 0.30369(16) 0.0436(3) Uani 1 1 d . . . . .
C00H C 0.52102(18) 0.94982(16) 0.72827(16) 0.0418(3) Uani 1 1 d . . . . .
H00H H 0.4341 0.9721 0.7601 0.050 Uiso 1 1 calc R . . . .
C00I C 0.97175(18) 0.60009(19) 0.21004(18) 0.0494(4) Uani 1 1 d . . . . .
H00I H 1.0642 0.6446 0.1953 0.059 Uiso 1 1 calc R . . . .
C00J C 0.81760(17) 0.67264(17) 0.15117(15) 0.0411(3) Uani 1 1 d . . . . .
C00K C 0.80841(18) 0.97575(17) 0.76364(16) 0.0444(3) Uani 1 1 d . . . . .
H00K H 0.9117 1.0165 0.8178 0.053 Uiso 1 1 calc R . . . .
C00L C 0.98685(18) 0.47828(19) 0.28109(19) 0.0513(4) Uani 1 1 d . . . . .
H00L H 1.0887 0.4453 0.3177 0.062 Uiso 1 1 calc R . . . .
C00M C 0.7698(2) 0.6645(2) -0.01002(18) 0.0608(4) Uani 1 1 d . . . . .
H00J H 0.6797 0.7230 -0.0439 0.091 Uiso 1 1 calc GR . . . .
H00M H 0.7403 0.5600 -0.0503 0.091 Uiso 1 1 calc GR . . . .
H00N H 0.8592 0.7055 -0.0379 0.091 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
Cl01 C008 1.7561(13) . ?
O002 C00B 1.4315(17) . ?
O002 C00J 1.4411(18) . ?
O003 C00G 1.2170(19) . ?
O10 N1 1.2217(19) . ?
N1 O009 1.216(2) . ?
N1 C00D 1.4679(19) . ?
C006 C008 1.3381(18) . ?
C006 C00A 1.5143(18) . ?
C006 C00B 1.5172(18) . ?
C007 C008 1.4734(18) . ?
C007 C00C 1.3981(19) . ?
C007 C00F 1.4016(18) . ?
C00A H00A 0.9800 . ?
C00A C00E 1.5340(19) . ?
C00A C00J 1.5431(18) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00C H00D 0.9300 . ?
C00C C00K 1.382(2) . ?
C00D C00H 1.377(2) . ?
C00D C00K 1.382(2) . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?
C00E C00G 1.497(2) . ?
C00F H00G 0.9300 . ?
C00F C00H 1.380(2) . ?
C00G C00L 1.463(2) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00J 1.505(2) . ?
C00I C00L 1.324(2) . ?
C00J C00M 1.516(2) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00J 0.9600 . ?
C00M H00M 0.9600 . ?
C00M H00N 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
C00B O002 C00J 106.01(10) . . ?
O10 N1 C00D 117.84(15) . . ?
O009 N1 O10 123.41(15) . . ?
O009 N1 C00D 118.74(14) . . ?
C008 C006 C00A 126.07(12) . . ?
C008 C006 C00B 126.64(12) . . ?
C00A C006 C00B 106.64(11) . . ?
C00C C007 C008 120.01(11) . . ?
C00C C007 C00F 118.39(12) . . ?
C00F C007 C008 121.59(12) . . ?
C006 C008 Cl01 117.43(10) . . ?
C006 C008 C007 127.46(12) . . ?
C007 C008 Cl01 115.05(9) . . ?
C006 C00A H00A 108.3 . . ?
C006 C00A C00E 115.48(11) . . ?
C006 C00A C00J 102.91(10) . . ?
C00E C00A H00A 108.3 . . ?
C00E C00A C00J 113.15(11) . . ?
C00J C00A H00A 108.3 . . ?
O002 C00B C006 103.01(11) . . ?
O002 C00B H00B 111.2 . . ?
O002 C00B H00C 111.2 . . ?
C006 C00B H00B 111.2 . . ?
C006 C00B H00C 111.2 . . ?
H00B C00B H00C 109.1 . . ?
C007 C00C H00D 119.3 . . ?
C00K C00C C007 121.30(13) . . ?
C00K C00C H00D 119.3 . . ?
C00H C00D N1 118.78(13) . . ?
C00H C00D C00K 122.47(13) . . ?
C00K C00D N1 118.75(14) . . ?
C00A C00E H00E 108.6 . . ?
C00A C00E H00F 108.6 . . ?
H00E C00E H00F 107.6 . . ?
C00G C00E C00A 114.77(12) . . ?
C00G C00E H00E 108.6 . . ?
C00G C00E H00F 108.6 . . ?
C007 C00F H00G 119.6 . . ?
C00H C00F C007 120.83(13) . . ?
C00H C00F H00G 119.6 . . ?
O003 C00G C00E 121.29(14) . . ?
O003 C00G C00L 121.72(14) . . ?
C00L C00G C00E 116.89(13) . . ?
C00D C00H C00F 118.74(13) . . ?
C00D C00H H00H 120.6 . . ?
C00F C00H H00H 120.6 . . ?
C00J C00I H00I 117.2 . . ?
C00L C00I H00I 117.2 . . ?
C00L C00I C00J 125.55(14) . . ?
O002 C00J C00A 103.53(11) . . ?
O002 C00J C00I 107.11(12) . . ?
O002 C00J C00M 108.18(13) . . ?
C00I C00J C00A 112.45(12) . . ?
C00I C00J C00M 111.10(13) . . ?
C00M C00J C00A 113.87(13) . . ?
C00C C00K C00D 118.18(14) . . ?
C00C C00K H00K 120.9 . . ?
C00D C00K H00K 120.9 . . ?
C00G C00L H00L 119.0 . . ?
C00I C00L C00G 121.93(14) . . ?
C00I C00L H00L 119.0 . . ?
C00J C00M H00J 109.5 . . ?
C00J C00M H00M 109.5 . . ?
C00J C00M H00N 109.5 . . ?
H00J C00M H00M 109.5 . . ?
H00J C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_hxl_154_20210826_0m
_database_code_depnum_ccdc_archive 'CCDC 2105850'
loop_
_audit_author_name
_audit_author_address
'xiaoli huang'
;xian jiaotong university
China
;
_audit_update_record             
;
2021-08-27 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-08-27
_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        2HXL-154
_chemical_formula_moiety         '2(C16 H14 Br N O4)'
_chemical_formula_sum            'C32 H28 Br2 N2 O8'
_chemical_formula_weight         728.38
_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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.708(2)
_cell_length_b                   8.801(2)
_cell_length_c                   9.811(3)
_cell_angle_alpha                93.879(4)
_cell_angle_beta                 106.094(3)
_cell_angle_gamma                92.492(3)
_cell_volume                     719.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.480
_cell_measurement_theta_min      2.439
_shelx_estimated_absorpt_T_max   1.915
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.7134.
The λ/2 correction factor is 0.0015.
;
_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    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          -0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7121
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.562
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                2394
_reflns_number_total             2668
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.045
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0715
_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 Ternary CH refined with riding coordinates:
 C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00J(H00C,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L)
2.d Idealised Me refined as rotating group:
 C00M(H00J,H00K,H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br01 Br 0.60066(2) 0.38123(3) 0.63507(2) 0.02257(10) Uani 1 1 d . . . . .
O002 O 0.16268(19) 0.16716(18) 0.79993(17) 0.0231(4) Uani 1 1 d . . . . .
O003 O 0.1384(2) 0.7153(2) 0.6215(2) 0.0327(4) Uani 1 1 d . . . . .
O004 O 0.3990(2) -0.1514(2) 0.0129(2) 0.0380(5) Uani 1 1 d . . . . .
O005 O 0.1457(2) -0.1704(2) -0.0045(2) 0.0439(5) Uani 1 1 d . . . . .
N006 N 0.2830(3) -0.1196(2) 0.0549(2) 0.0268(5) Uani 1 1 d . . . . .
C007 C 0.3003(3) 0.2762(3) 0.6561(2) 0.0182(5) Uani 1 1 d . . . . .
C008 C 0.4680(3) 0.0371(3) 0.2551(3) 0.0211(5) Uani 1 1 d . . . . .
H008 H 0.5521 0.0114 0.2186 0.025 Uiso 1 1 calc R . . . .
C009 C 0.3696(3) 0.1715(2) 0.4357(2) 0.0190(5) Uani 1 1 d . . . . .
C00A C 0.3962(3) 0.2670(2) 0.5706(2) 0.0192(5) Uani 1 1 d . . . . .
C00B C 0.1608(3) 0.1640(3) 0.6530(3) 0.0212(5) Uani 1 1 d . . . . .
H00A H 0.0605 0.1969 0.5949 0.025 Uiso 1 1 calc R . . . .
H00B H 0.1773 0.0625 0.6168 0.025 Uiso 1 1 calc R . . . .
C00C C 0.3122(3) -0.0172(3) 0.1857(2) 0.0210(5) Uani 1 1 d . . . . .
C00D C 0.2124(3) 0.1190(3) 0.3582(2) 0.0211(5) Uani 1 1 d . . . . .
H00D H 0.1267 0.1489 0.3907 0.025 Uiso 1 1 calc R . . . .
C00E C 0.1930(3) 0.3260(3) 0.8537(2) 0.0202(5) Uani 1 1 d . . . . .
C00F C 0.3254(3) 0.3836(3) 0.7893(2) 0.0187(5) Uani 1 1 d . . . . .
H00F H 0.4296 0.3669 0.8549 0.022 Uiso 1 1 calc R . . . .
C00G C 0.4958(3) 0.1309(3) 0.3803(3) 0.0211(5) Uani 1 1 d . . . . .
H00G H 0.5999 0.1674 0.4284 0.025 Uiso 1 1 calc R . . . .
C00H C 0.1833(3) 0.0235(3) 0.2342(3) 0.0226(5) Uani 1 1 d . . . . .
H00H H 0.0795 -0.0125 0.1846 0.027 Uiso 1 1 calc R . . . .
C00I C 0.0387(3) 0.4037(3) 0.8004(3) 0.0255(5) Uani 1 1 d . . . . .
H00I H -0.0515 0.3623 0.8211 0.031 Uiso 1 1 calc R . . . .
C00J C 0.3205(3) 0.5549(3) 0.7645(3) 0.0216(5) Uani 1 1 d . . . . .
H00C H 0.3635 0.6136 0.8555 0.026 Uiso 1 1 calc R . . . .
H00E H 0.3901 0.5778 0.7056 0.026 Uiso 1 1 calc R . . . .
C00K C 0.1568(3) 0.6069(3) 0.6948(2) 0.0221(5) Uani 1 1 d . . . . .
C00L C 0.0207(3) 0.5255(3) 0.7268(3) 0.0260(5) Uani 1 1 d . . . . .
H00L H -0.0810 0.5610 0.6942 0.031 Uiso 1 1 calc R . . . .
C00M C 0.2430(3) 0.3336(3) 1.0149(3) 0.0296(6) Uani 1 1 d . . . . .
H00J H 0.1551 0.2958 1.0472 0.044 Uiso 1 1 calc GR . . . .
H00K H 0.2729 0.4375 1.0528 0.044 Uiso 1 1 calc GR . . . .
H00M H 0.3325 0.2723 1.0470 0.044 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
Br01 C00A 1.927(2) . ?
O002 C00B 1.435(3) . ?
O002 C00E 1.447(3) . ?
O003 C00K 1.222(3) . ?
O004 N006 1.229(3) . ?
O005 N006 1.225(3) . ?
N006 C00C 1.471(3) . ?
C007 C00A 1.340(3) . ?
C007 C00B 1.524(3) . ?
C007 C00F 1.518(3) . ?
C008 H008 0.9300 . ?
C008 C00C 1.385(3) . ?
C008 C00G 1.389(3) . ?
C009 C00A 1.474(3) . ?
C009 C00D 1.410(3) . ?
C009 C00G 1.403(3) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00C C00H 1.386(3) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.387(3) . ?
C00E C00F 1.544(3) . ?
C00E C00I 1.512(3) . ?
C00E C00M 1.516(3) . ?
C00F H00F 0.9800 . ?
C00F C00J 1.544(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00L 1.323(4) . ?
C00J H00C 0.9700 . ?
C00J H00E 0.9700 . ?
C00J C00K 1.506(3) . ?
C00K C00L 1.476(3) . ?
C00L H00L 0.9300 . ?
C00M H00J 0.9600 . ?
C00M H00K 0.9600 . ?
C00M H00M 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
C00B O002 C00E 105.57(16) . . ?
O004 N006 C00C 117.8(2) . . ?
O005 N006 O004 123.7(2) . . ?
O005 N006 C00C 118.6(2) . . ?
C00A C007 C00B 126.3(2) . . ?
C00A C007 C00F 126.6(2) . . ?
C00F C007 C00B 106.30(18) . . ?
C00C C008 H008 120.7 . . ?
C00C C008 C00G 118.5(2) . . ?
C00G C008 H008 120.7 . . ?
C00D C009 C00A 119.5(2) . . ?
C00G C009 C00A 122.3(2) . . ?
C00G C009 C00D 118.2(2) . . ?
C007 C00A Br01 117.04(17) . . ?
C007 C00A C009 127.9(2) . . ?
C009 C00A Br01 114.98(16) . . ?
O002 C00B C007 103.03(18) . . ?
O002 C00B H00A 111.2 . . ?
O002 C00B H00B 111.2 . . ?
C007 C00B H00A 111.2 . . ?
C007 C00B H00B 111.2 . . ?
H00A C00B H00B 109.1 . . ?
C008 C00C N006 118.6(2) . . ?
C008 C00C C00H 122.2(2) . . ?
C00H C00C N006 119.1(2) . . ?
C009 C00D H00D 119.5 . . ?
C00H C00D C009 121.1(2) . . ?
C00H C00D H00D 119.5 . . ?
O002 C00E C00F 103.52(17) . . ?
O002 C00E C00I 107.53(18) . . ?
O002 C00E C00M 108.18(19) . . ?
C00I C00E C00F 112.63(19) . . ?
C00I C00E C00M 110.3(2) . . ?
C00M C00E C00F 114.17(19) . . ?
C007 C00F C00E 103.07(17) . . ?
C007 C00F H00F 108.4 . . ?
C007 C00F C00J 115.18(19) . . ?
C00E C00F H00F 108.4 . . ?
C00E C00F C00J 113.13(19) . . ?
C00J C00F H00F 108.4 . . ?
C008 C00G C009 121.2(2) . . ?
C008 C00G H00G 119.4 . . ?
C009 C00G H00G 119.4 . . ?
C00C C00H C00D 118.6(2) . . ?
C00C C00H H00H 120.7 . . ?
C00D C00H H00H 120.7 . . ?
C00E C00I H00I 117.1 . . ?
C00L C00I C00E 125.7(2) . . ?
C00L C00I H00I 117.1 . . ?
C00F C00J H00C 108.5 . . ?
C00F C00J H00E 108.5 . . ?
H00C C00J H00E 107.5 . . ?
C00K C00J C00F 115.10(19) . . ?
C00K C00J H00C 108.5 . . ?
C00K C00J H00E 108.5 . . ?
O003 C00K C00J 121.8(2) . . ?
O003 C00K C00L 121.9(2) . . ?
C00L C00K C00J 116.2(2) . . ?
C00I C00L C00K 122.2(2) . . ?
C00I C00L H00L 118.9 . . ?
C00K C00L H00L 118.9 . . ?
C00E C00M H00J 109.5 . . ?
C00E C00M H00K 109.5 . . ?
C00E C00M H00M 109.5 . . ?
H00J C00M H00K 109.5 . . ?
H00J C00M H00M 109.5 . . ?
H00K C00M H00M 109.5 . . ?

_olex2_submission_original_sample_id 2HXL-154
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_hxl_161_20210826_0m
_database_code_depnum_ccdc_archive 'CCDC 2111667'
loop_
_audit_author_name
_audit_author_address
'xiaoli huang'
;xian jiaotong university
China
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        HXL-161
_chemical_formula_moiety         '8(C16 H14 Br I O2)'
_chemical_formula_sum            'C128 H112 Br8 I8 O16'
_chemical_formula_weight         3560.65
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   10.6516(15)
_cell_length_b                   8.2155(12)
_cell_length_c                   34.902(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3054.2(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.422
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    4.712
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0318 after correction.
The Ratio of minimum to maximum transmission is 0.6149.
The λ/2 correction factor is 0.0015.
;
_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    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17202
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.462
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                2403
_reflns_number_total             2691
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.239
_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)+(0.0147P)²+19.8753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0777
_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 Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00h,H00i), C00J(H00k,H00l)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00E(H00E), C00G(H00G), C00I(H00j), C00K(H00m)
2.d Idealised Me refined as rotating group:
 C00F(H00a,H00d,H00f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I001 I 0.53827(3) 0.80836(4) 0.38102(2) 0.02033(11) Uani 1 1 d . . . . .
Br02 Br 0.69269(6) 0.55851(8) 0.18522(2) 0.03083(17) Uani 1 1 d . . . . .
O003 O 0.5413(4) 0.1675(4) 0.39979(12) 0.0282(10) Uani 1 1 d . . . . .
O004 O 0.6935(4) 0.4504(5) 0.51433(12) 0.0352(11) Uani 1 1 d . . . . .
C005 C 0.5983(5) 0.5705(6) 0.31640(16) 0.0184(11) Uani 1 1 d . . . . .
C006 C 0.5692(5) 0.5725(6) 0.35792(15) 0.0158(11) Uani 1 1 d . . . . .
C007 C 0.5644(5) 0.4432(6) 0.38053(17) 0.0201(12) Uani 1 1 d . . . . .
C008 C 0.5485(5) 0.6462(7) 0.25097(17) 0.0221(13) Uani 1 1 d . . . . .
H008 H 0.4959 0.6979 0.2335 0.027 Uiso 1 1 calc R . . . .
C009 C 0.6531(5) 0.5627(6) 0.23831(16) 0.0199(12) Uani 1 1 d . . . . .
C00A C 0.4697(5) 0.2690(6) 0.42581(17) 0.0200(12) Uani 1 1 d . . . . .
C00B C 0.5228(5) 0.6525(6) 0.28954(17) 0.0204(12) Uani 1 1 d . . . . .
H00B H 0.4541 0.7122 0.2981 0.024 Uiso 1 1 calc R . . . .
C00C C 0.5342(5) 0.4358(6) 0.42262(16) 0.0195(12) Uani 1 1 d . . . . .
H00C H 0.4759 0.5230 0.4297 0.023 Uiso 1 1 calc R . . . .
C00D C 0.6369(5) 0.3887(7) 0.48757(17) 0.0243(13) Uani 1 1 d . . . . .
C00E C 0.7303(5) 0.4810(7) 0.26372(17) 0.0232(13) Uani 1 1 d . . . . .
H00E H 0.7995 0.4232 0.2549 0.028 Uiso 1 1 calc R . . . .
C00F C 0.3323(5) 0.2770(7) 0.41335(18) 0.0268(14) Uani 1 1 d . . . . .
H00A H 0.3267 0.3287 0.3887 0.040 Uiso 1 1 calc GR . . . .
H00D H 0.2851 0.3386 0.4318 0.040 Uiso 1 1 calc GR . . . .
H00F H 0.2988 0.1688 0.4117 0.040 Uiso 1 1 calc GR . . . .
C00G C 0.7030(5) 0.4861(7) 0.30262(17) 0.0223(13) Uani 1 1 d . . . . .
H00G H 0.7554 0.4325 0.3198 0.027 Uiso 1 1 calc R . . . .
C00H C 0.5806(6) 0.2665(6) 0.36781(18) 0.0236(13) Uani 1 1 d . . . . .
H00H H 0.5292 0.2440 0.3455 0.028 Uiso 1 1 calc R . . . .
H00I H 0.6676 0.2446 0.3614 0.028 Uiso 1 1 calc R . . . .
C00I C 0.4786(6) 0.1936(7) 0.46504(18) 0.0284(14) Uani 1 1 d . . . . .
H00J H 0.4306 0.1015 0.4700 0.034 Uiso 1 1 calc R . . . .
C00J C 0.6548(5) 0.4458(7) 0.44702(16) 0.0246(13) Uani 1 1 d . . . . .
H00K H 0.7196 0.3803 0.4350 0.029 Uiso 1 1 calc R . . . .
H00L H 0.6839 0.5577 0.4474 0.029 Uiso 1 1 calc R . . . .
C00K C 0.5507(6) 0.2505(7) 0.49287(19) 0.0296(15) Uani 1 1 d . . . . .
H00M H 0.5467 0.2010 0.5168 0.036 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
I001 C006 2.125(5) . ?
Br02 C009 1.901(5) . ?
O003 C00A 1.450(7) . ?
O003 C00H 1.443(7) . ?
O004 C00D 1.222(7) . ?
C005 C006 1.482(8) . ?
C005 C00B 1.406(7) . ?
C005 C00G 1.399(8) . ?
C006 C007 1.324(8) . ?
C007 C00C 1.505(8) . ?
C007 C00H 1.528(7) . ?
C008 H008 0.9300 . ?
C008 C009 1.380(8) . ?
C008 C00B 1.375(8) . ?
C009 C00E 1.384(8) . ?
C00A C00C 1.537(7) . ?
C00A C00F 1.528(8) . ?
C00A C00I 1.506(8) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9800 . ?
C00C C00J 1.544(8) . ?
C00D C00J 1.503(8) . ?
C00D C00K 1.472(9) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.389(8) . ?
C00F H00A 0.9600 . ?
C00F H00D 0.9600 . ?
C00F H00F 0.9600 . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9700 . ?
C00H H00I 0.9700 . ?
C00I H00J 0.9300 . ?
C00I C00K 1.323(9) . ?
C00J H00K 0.9700 . ?
C00J H00L 0.9700 . ?
C00K H00M 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
C00H O003 C00A 108.3(4) . . ?
C00B C005 C006 121.8(5) . . ?
C00G C005 C006 120.5(5) . . ?
C00G C005 C00B 117.6(5) . . ?
C005 C006 I001 114.4(4) . . ?
C007 C006 I001 120.0(4) . . ?
C007 C006 C005 125.6(5) . . ?
C006 C007 C00C 128.5(5) . . ?
C006 C007 C00H 125.8(5) . . ?
C00C C007 C00H 105.6(5) . . ?
C009 C008 H008 120.2 . . ?
C00B C008 H008 120.2 . . ?
C00B C008 C009 119.5(5) . . ?
C008 C009 Br02 120.0(4) . . ?
C008 C009 C00E 121.0(5) . . ?
C00E C009 Br02 119.0(4) . . ?
O003 C00A C00C 103.4(4) . . ?
O003 C00A C00F 110.5(5) . . ?
O003 C00A C00I 107.4(4) . . ?
C00F C00A C00C 111.7(4) . . ?
C00I C00A C00C 113.8(5) . . ?
C00I C00A C00F 109.7(5) . . ?
C005 C00B H00B 119.3 . . ?
C008 C00B C005 121.4(5) . . ?
C008 C00B H00B 119.3 . . ?
C007 C00C C00A 101.7(4) . . ?
C007 C00C H00C 110.5 . . ?
C007 C00C C00J 111.0(4) . . ?
C00A C00C H00C 110.5 . . ?
C00A C00C C00J 112.3(5) . . ?
C00J C00C H00C 110.5 . . ?
O004 C00D C00J 121.8(6) . . ?
O004 C00D C00K 122.1(6) . . ?
C00K C00D C00J 116.0(5) . . ?
C009 C00E H00E 120.4 . . ?
C009 C00E C00G 119.2(5) . . ?
C00G C00E H00E 120.4 . . ?
C00A C00F H00A 109.5 . . ?
C00A C00F H00D 109.5 . . ?
C00A C00F H00F 109.5 . . ?
H00A C00F H00D 109.5 . . ?
H00A C00F H00F 109.5 . . ?
H00D C00F H00F 109.5 . . ?
C005 C00G H00G 119.4 . . ?
C00E C00G C005 121.2(5) . . ?
C00E C00G H00G 119.4 . . ?
O003 C00H C007 106.1(5) . . ?
O003 C00H H00H 110.5 . . ?
O003 C00H H00I 110.5 . . ?
C007 C00H H00H 110.5 . . ?
C007 C00H H00I 110.5 . . ?
H00H C00H H00I 108.7 . . ?
C00A C00I H00J 118.0 . . ?
C00K C00I C00A 124.0(6) . . ?
C00K C00I H00J 118.0 . . ?
C00C C00J H00K 108.9 . . ?
C00C C00J H00L 108.9 . . ?
C00D C00J C00C 113.4(5) . . ?
C00D C00J H00K 108.9 . . ?
C00D C00J H00L 108.9 . . ?
H00K C00J H00L 107.7 . . ?
C00D C00K H00M 118.6 . . ?
C00I C00K C00D 122.8(6) . . ?
C00I C00K H00M 118.6 . . ?

_olex2_submission_original_sample_id HXL
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_hxl_0223_0m
_database_code_depnum_ccdc_archive 'CCDC 2155999'
loop_
_audit_author_name
_audit_author_address
wangyongzhuang
;Xian Tiaotong university
China
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_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        HXL-0223
_chemical_formula_moiety         '8(C18 H17 Cl O4)'
_chemical_formula_sum            'C144 H136 Cl8 O32'
_chemical_formula_weight         2662.12
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.6039(12)
_cell_length_b                   7.5419(3)
_cell_length_c                   13.9954(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.5410(10)
_cell_angle_gamma                90
_cell_volume                     3222.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   1.053
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1081 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.9096. The λ/2 correction factor is Not present.'
_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    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          -0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18713
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2367
_reflns_number_total             3690
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.025
_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)+(0.0465P)²+2.7620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1350
_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 Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00K), C00K(H00L), C00N(H00P)
2.d Idealised Me refined as rotating group:
 C00I(H00F,H00I,H00J), C00M(H00M,H00N,H00O)
;
_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 Cl 0.56449(3) -0.13061(14) 0.86604(6) 0.1035(4) Uani 1 1 d . . . . .
O002 O 0.59229(5) 0.57142(19) 0.60636(11) 0.0495(4) Uani 1 1 d . . . . .
O003 O 0.68283(5) 0.26128(19) 0.47064(11) 0.0494(4) Uani 1 1 d . . . . .
O004 O 0.54193(6) 0.5062(2) 0.45419(13) 0.0685(5) Uani 1 1 d . . . . .
O005 O 0.70394(7) 0.8405(3) 0.68832(15) 0.0834(6) Uani 1 1 d . . . . .
C006 C 0.65062(7) 0.5301(3) 0.48870(15) 0.0423(5) Uani 1 1 d . . . . .
H006 H 0.6258 0.5324 0.4241 0.051 Uiso 1 1 calc R . . . .
C007 C 0.64148(6) 0.3933(3) 0.55814(15) 0.0396(5) Uani 1 1 d . . . . .
C008 C 0.61411(7) 0.4081(3) 0.60985(15) 0.0416(5) Uani 1 1 d . . . . .
C009 C 0.66019(7) 0.7197(3) 0.52863(17) 0.0493(5) Uani 1 1 d . . . . .
H00A H 0.6636 0.7944 0.4756 0.059 Uiso 1 1 calc R . . . .
H00B H 0.6354 0.7640 0.5446 0.059 Uiso 1 1 calc R . . . .
C00A C 0.66737(7) 0.2297(3) 0.55288(16) 0.0452(5) Uani 1 1 d . . . . .
H00C H 0.6917 0.2129 0.6164 0.054 Uiso 1 1 calc R . . . .
H00D H 0.6489 0.1251 0.5397 0.054 Uiso 1 1 calc R . . . .
C00B C 0.69026(7) 0.4493(3) 0.46913(16) 0.0449(5) Uani 1 1 d . . . . .
C00C C 0.60358(7) 0.2772(3) 0.67636(15) 0.0447(5) Uani 1 1 d . . . . .
C00D C 0.70060(8) 0.7321(3) 0.62180(17) 0.0523(6) Uani 1 1 d . . . . .
C00E C 0.73199(7) 0.4898(3) 0.55502(18) 0.0527(6) Uani 1 1 d . . . . .
H00E H 0.7568 0.4249 0.5589 0.063 Uiso 1 1 calc R . . . .
C00F C 0.55521(7) 0.6042(3) 0.52489(19) 0.0501(5) Uani 1 1 d . . . . .
C00G C 0.73606(8) 0.6116(3) 0.62577(18) 0.0570(6) Uani 1 1 d . . . . .
H00G H 0.7625 0.6206 0.6800 0.068 Uiso 1 1 calc R . . . .
C00H C 0.62683(8) 0.1206(3) 0.70788(18) 0.0540(6) Uani 1 1 d . . . . .
H00H H 0.6509 0.0983 0.6885 0.065 Uiso 1 1 calc R . . . .
C00I C 0.69314(10) 0.4918(4) 0.36578(18) 0.0662(7) Uani 1 1 d . . . . .
H00F H 0.7189 0.4374 0.3604 0.099 Uiso 1 1 calc GR . . . .
H00I H 0.6948 0.6180 0.3586 0.099 Uiso 1 1 calc GR . . . .
H00J H 0.6676 0.4470 0.3129 0.099 Uiso 1 1 calc GR . . . .
C00J C 0.61550(9) -0.0032(4) 0.76695(18) 0.0618(6) Uani 1 1 d . . . . .
H00K H 0.6314 -0.1079 0.7859 0.074 Uiso 1 1 calc R . . . .
C00K C 0.56968(8) 0.3102(4) 0.71260(19) 0.0648(7) Uani 1 1 d . . . . .
H00L H 0.5543 0.4163 0.6960 0.078 Uiso 1 1 calc R . . . .
C00L C 0.58068(8) 0.0301(4) 0.79714(18) 0.0645(7) Uani 1 1 d . . . . .
C00M C 0.53495(9) 0.7751(3) 0.5385(2) 0.0724(8) Uani 1 1 d . . . . .
H00M H 0.5275 0.7692 0.5989 0.109 Uiso 1 1 calc GR . . . .
H00N H 0.5090 0.7960 0.4803 0.109 Uiso 1 1 calc GR . . . .
H00O H 0.5554 0.8700 0.5449 0.109 Uiso 1 1 calc GR . . . .
C00N C 0.55850(9) 0.1876(5) 0.7729(2) 0.0791(9) Uani 1 1 d . . . . .
H00P H 0.5359 0.2122 0.7970 0.095 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
Cl01 C00L 1.742(3) . ?
O002 C008 1.414(2) . ?
O002 C00F 1.362(3) . ?
O003 C00A 1.429(2) . ?
O003 C00B 1.440(3) . ?
O004 C00F 1.188(3) . ?
O005 C00D 1.215(3) . ?
C006 H006 0.9800 . ?
C006 C007 1.517(3) . ?
C006 C009 1.527(3) . ?
C006 C00B 1.538(3) . ?
C007 C008 1.336(3) . ?
C007 C00A 1.511(3) . ?
C008 C00C 1.478(3) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00D 1.497(3) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00B C00E 1.497(3) . ?
C00B C00I 1.516(3) . ?
C00C C00H 1.390(3) . ?
C00C C00K 1.390(3) . ?
C00D C00G 1.456(3) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.323(3) . ?
C00F C00M 1.490(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00J 1.380(3) . ?
C00I H00F 0.9600 . ?
C00I H00I 0.9600 . ?
C00I H00J 0.9600 . ?
C00J H00K 0.9300 . ?
C00J C00L 1.366(4) . ?
C00K H00L 0.9300 . ?
C00K C00N 1.384(4) . ?
C00L C00N 1.370(4) . ?
C00M H00M 0.9600 . ?
C00M H00N 0.9600 . ?
C00M H00O 0.9600 . ?
C00N H00P 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
C00F O002 C008 118.34(17) . . ?
C00A O003 C00B 106.54(15) . . ?
C007 C006 H006 108.5 . . ?
C007 C006 C009 117.58(17) . . ?
C007 C006 C00B 102.18(16) . . ?
C009 C006 H006 108.5 . . ?
C009 C006 C00B 111.09(18) . . ?
C00B C006 H006 108.5 . . ?
C008 C007 C006 127.50(18) . . ?
C008 C007 C00A 125.82(18) . . ?
C00A C007 C006 106.58(16) . . ?
O002 C008 C00C 112.23(17) . . ?
C007 C008 O002 118.53(19) . . ?
C007 C008 C00C 129.20(19) . . ?
C006 C009 H00A 109.1 . . ?
C006 C009 H00B 109.1 . . ?
H00A C009 H00B 107.8 . . ?
C00D C009 C006 112.46(18) . . ?
C00D C009 H00A 109.1 . . ?
C00D C009 H00B 109.1 . . ?
O003 C00A C007 105.30(16) . . ?
O003 C00A H00C 110.7 . . ?
O003 C00A H00D 110.7 . . ?
C007 C00A H00C 110.7 . . ?
C007 C00A H00D 110.7 . . ?
H00C C00A H00D 108.8 . . ?
O003 C00B C006 103.38(16) . . ?
O003 C00B C00E 107.42(17) . . ?
O003 C00B C00I 106.81(18) . . ?
C00E C00B C006 111.09(17) . . ?
C00E C00B C00I 112.3(2) . . ?
C00I C00B C006 115.05(19) . . ?
C00H C00C C008 123.15(19) . . ?
C00H C00C C00K 116.8(2) . . ?
C00K C00C C008 120.0(2) . . ?
O005 C00D C009 121.7(2) . . ?
O005 C00D C00G 122.3(2) . . ?
C00G C00D C009 116.0(2) . . ?
C00B C00E H00E 117.7 . . ?
C00G C00E C00B 124.5(2) . . ?
C00G C00E H00E 117.7 . . ?
O002 C00F C00M 110.7(2) . . ?
O004 C00F O002 122.8(2) . . ?
O004 C00F C00M 126.5(2) . . ?
C00D C00G H00G 118.8 . . ?
C00E C00G C00D 122.4(2) . . ?
C00E C00G H00G 118.8 . . ?
C00C C00H H00H 118.9 . . ?
C00J C00H C00C 122.3(2) . . ?
C00J C00H H00H 118.9 . . ?
C00B C00I H00F 109.5 . . ?
C00B C00I H00I 109.5 . . ?
C00B C00I H00J 109.5 . . ?
H00F C00I H00I 109.5 . . ?
H00F C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C00H C00J H00K 120.4 . . ?
C00L C00J C00H 119.1(3) . . ?
C00L C00J H00K 120.4 . . ?
C00C C00K H00L 119.5 . . ?
C00N C00K C00C 121.1(3) . . ?
C00N C00K H00L 119.5 . . ?
C00J C00L Cl01 119.3(2) . . ?
C00J C00L C00N 120.4(2) . . ?
C00N C00L Cl01 120.3(2) . . ?
C00F C00M H00M 109.5 . . ?
C00F C00M H00N 109.5 . . ?
C00F C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00K C00N H00P 120.0 . . ?
C00L C00N C00K 120.1(2) . . ?
C00L C00N H00P 120.0 . . ?

_olex2_submission_original_sample_id HXL-0223
_olex2_submission_special_instructions 'No special instructions were received'
