# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_xb1975_0m
_database_code_depnum_ccdc_archive 'CCDC 2099097'
loop_
_audit_author_name
_audit_author_address
'Shao-Jie Wang'
;Northwest University
China
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2023-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 Cl N O'
_chemical_formula_sum            'C25 H16 Cl N O'
_chemical_formula_weight         381.84
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8655(16)
_cell_length_b                   14.989(3)
_cell_length_c                   12.844(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.067(2)
_cell_angle_gamma                90
_cell_volume                     1884.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3075
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.7757.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8914
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.201
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2473
_reflns_number_total             3430
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         1.103
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.61(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1007
_refine_ls_restrained_S_all      1.142
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.2851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C23, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Cl1 Cl 0.03673(7) 0.76572(6) -0.17487(5) 0.0525(5) Uani 1 1 d . U . . .
N1 N 0.1462(4) 0.8539(3) 0.0341(3) 0.0770(10) Uani 1 1 d . . . . .
C2 C 0.1742(4) 0.8963(3) 0.1262(4) 0.0756(11) Uani 1 1 d . . . . .
C4 C 0.2461(5) 0.8447(3) -0.0293(4) 0.0793(12) Uani 1 1 d . . . . .
C5 C 0.3332(5) 0.9995(3) 0.2487(4) 0.0824(13) Uani 1 1 d . . . . .
C6 C 0.4045(5) 0.9205(3) 0.0978(4) 0.0820(12) Uani 1 1 d . . . . .
H6 H 0.491862 0.941481 0.120443 0.098 Uiso 1 1 calc R . . . .
C7 C 0.3030(4) 0.9351(3) 0.1576(4) 0.0801(12) Uani 1 1 d . . . . .
C8 C -0.0300(6) 0.9089(4) 0.3617(4) 0.0942(16) Uani 1 1 d . . . . .
C9 C 0.2182(4) 0.8040(3) -0.1283(4) 0.0800(12) Uani 1 1 d . U . . .
C10 C 0.0579(5) 0.9032(3) 0.1899(4) 0.0806(13) Uani 1 1 d . . . . .
C11 C 0.3804(5) 0.8730(3) -0.0002(4) 0.0812(12) Uani 1 1 d . . . . .
C12 C 0.2738(7) 1.1319(4) 0.3359(5) 0.0983(16) Uani 1 1 d . . . . .
H12 H 0.211432 1.177250 0.343722 0.118 Uiso 1 1 calc R . . . .
C13 C 0.3186(7) 0.7935(4) -0.1926(5) 0.0936(14) Uani 1 1 d . . . . .
H13 H 0.297792 0.767251 -0.258262 0.112 Uiso 1 1 calc R . . . .
C14 C 0.4842(5) 0.8601(3) -0.0627(5) 0.0918(15) Uani 1 1 d . . . . .
H14 H 0.573875 0.876557 -0.039934 0.110 Uiso 1 1 calc R . . . .
C15 C 0.0778(5) 0.8875(4) 0.3016(4) 0.0819(13) Uani 1 1 d . . . . .
O1 O -0.1030(4) 0.9284(4) 0.0348(4) 0.1214(15) Uani 1 1 d . . . . .
H1 H -0.033215 0.929894 0.006076 0.182 Uiso 1 1 calc GR . . . .
C17 C 0.1937(6) 0.8484(4) 0.3547(5) 0.0962(15) Uani 1 1 d . . . . .
H17 H 0.265843 0.833159 0.317915 0.115 Uiso 1 1 calc R . . . .
C18 C 0.4522(5) 0.9974(4) 0.3130(4) 0.0881(13) Uani 1 1 d . . . . .
H18 H 0.513483 0.951574 0.304700 0.106 Uiso 1 1 calc R . . . .
C19 C 0.4483(6) 0.8214(4) -0.1606(5) 0.0967(16) Uani 1 1 d . . . . .
H19 H 0.514712 0.814410 -0.205399 0.116 Uiso 1 1 calc R . . . .
C20 C 0.4867(6) 1.0591(4) 0.3893(4) 0.0930(14) Uani 1 1 d . . . . .
H20 H 0.570004 1.054625 0.431619 0.112 Uiso 1 1 calc R . . . .
C21 C 0.3967(7) 1.1299(5) 0.4046(4) 0.1039(18) Uani 1 1 d . . . . .
H21 H 0.417352 1.172565 0.456734 0.125 Uiso 1 1 calc R . . . .
C22 C 0.2042(7) 0.8317(4) 0.4599(5) 0.1049(17) Uani 1 1 d . . . . .
H22 H 0.281356 0.803226 0.493238 0.126 Uiso 1 1 calc R . . . .
C23 C -0.0103(8) 0.8930(5) 0.4715(6) 0.1107(19) Uani 1 1 d . U . . .
H23 H -0.079038 0.909020 0.511351 0.133 Uiso 1 1 calc R . . . .
C24 C -0.0683(5) 0.9259(4) 0.1429(5) 0.0921(15) Uani 1 1 d . . . . .
C25 C -0.1733(5) 0.9510(4) 0.2031(6) 0.1087(19) Uani 1 1 d . . . . .
H25 H -0.256006 0.971985 0.169462 0.130 Uiso 1 1 calc R . . . .
C26 C 0.2425(5) 1.0712(4) 0.2596(4) 0.0884(14) Uani 1 1 d . . . . .
H26 H 0.161820 1.076264 0.214237 0.106 Uiso 1 1 calc R . . . .
C27 C -0.1541(6) 0.9446(4) 0.3100(5) 0.1041(17) Uani 1 1 d . . . . .
H27 H -0.222166 0.963565 0.349003 0.125 Uiso 1 1 calc R . . . .
C28 C 0.0991(9) 0.8573(5) 0.5177(5) 0.125(2) Uani 1 1 d . U . . .
H28 H 0.108754 0.848347 0.589914 0.150 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
Cl1 C9 1.905(4) . ?
N1 C2 1.342(6) . ?
N1 C4 1.361(6) . ?
C2 C7 1.411(6) . ?
C2 C10 1.492(7) . ?
C4 C9 1.407(7) . ?
C4 C11 1.397(7) . ?
C5 C7 1.518(7) . ?
C5 C18 1.350(7) . ?
C5 C26 1.416(7) . ?
C6 C7 1.353(7) . ?
C6 C11 1.438(7) . ?
C8 C15 1.426(7) . ?
C8 C23 1.421(10) . ?
C8 C27 1.424(9) . ?
C9 C13 1.374(7) . ?
C10 C15 1.443(7) . ?
C10 C24 1.358(7) . ?
C11 C14 1.391(7) . ?
C12 C21 1.410(9) . ?
C12 C26 1.345(8) . ?
C13 C19 1.361(9) . ?
C14 C19 1.391(8) . ?
C15 C17 1.387(8) . ?
O1 C24 1.389(7) . ?
C17 C22 1.364(8) . ?
C18 C20 1.360(8) . ?
C20 C21 1.413(9) . ?
C22 C28 1.401(10) . ?
C23 C28 1.283(10) . ?
C24 C25 1.417(8) . ?
C25 C27 1.366(8) . ?

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
C2 N1 C4 119.3(4) . . ?
N1 C2 C7 121.9(4) . . ?
N1 C2 C10 115.3(4) . . ?
C7 C2 C10 122.8(4) . . ?
N1 C4 C9 120.6(4) . . ?
N1 C4 C11 122.8(4) . . ?
C11 C4 C9 116.6(4) . . ?
C18 C5 C7 122.0(4) . . ?
C18 C5 C26 118.0(5) . . ?
C26 C5 C7 119.5(4) . . ?
C7 C6 C11 121.5(4) . . ?
C2 C7 C5 124.5(4) . . ?
C6 C7 C2 118.3(4) . . ?
C6 C7 C5 116.9(4) . . ?
C15 C8 C27 119.3(5) . . ?
C23 C8 C15 118.7(6) . . ?
C23 C8 C27 122.1(5) . . ?
C4 C9 Cl1 119.1(4) . . ?
C13 C9 Cl1 119.7(4) . . ?
C13 C9 C4 121.2(4) . . ?
C15 C10 C2 120.9(4) . . ?
C24 C10 C2 119.9(5) . . ?
C24 C10 C15 119.2(4) . . ?
C4 C11 C6 115.7(4) . . ?
C14 C11 C4 123.0(5) . . ?
C14 C11 C6 121.3(5) . . ?
C26 C12 C21 122.9(6) . . ?
C19 C13 C9 120.2(5) . . ?
C11 C14 C19 117.1(5) . . ?
C8 C15 C10 118.8(5) . . ?
C17 C15 C8 117.0(5) . . ?
C17 C15 C10 124.2(5) . . ?
C22 C17 C15 121.5(6) . . ?
C5 C18 C20 123.2(5) . . ?
C13 C19 C14 121.8(5) . . ?
C18 C20 C21 120.3(5) . . ?
C12 C21 C20 115.9(5) . . ?
C17 C22 C28 120.2(6) . . ?
C28 C23 C8 122.3(6) . . ?
C10 C24 O1 123.4(5) . . ?
C10 C24 C25 121.0(6) . . ?
O1 C24 C25 115.6(5) . . ?
C27 C25 C24 120.6(5) . . ?
C12 C26 C5 119.6(5) . . ?
C25 C27 C8 120.0(4) . . ?
C23 C28 C22 120.3(6) . . ?

_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_h2022110906_0m
_database_code_depnum_ccdc_archive 'CCDC 2218810'
loop_
_audit_author_name
_audit_author_address
'Huai-Ri Sun'
;SHR
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-03-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 Br N O'
_chemical_formula_sum            'C38 H26 Br N O'
_chemical_formula_weight         592.51
_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                   11.2203(17)
_cell_length_b                   12.202(2)
_cell_length_c                   12.945(2)
_cell_angle_alpha                102.309(5)
_cell_angle_beta                 106.116(5)
_cell_angle_gamma                115.555(4)
_cell_volume                     1418.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    210.00
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5041
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.6765.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34647
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      210.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4617
_reflns_number_total             5177
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Br01(0.5) Br(0.5)
 Fixed Uiso: H00A(0.037) H00B(0.044) H00C(0.044) H00G(0.051) H00H(0.049)
 H00I(0.042) H00L(0.045) H00N(0.049) H00O(0.046) H00P(0.052) H00Q(0.05)
 H00R(0.049) H00S(0.056) H00T(0.054) H00U(0.053) H00V(0.05) H00W(0.062)
 H00X(0.06) H00Y(0.051) H00Z(0.058) H010(0.063) H011(0.057) H012(0.064)
 H013(0.061) H014(0.064) H015(0.068)
 Fixed X: H00A(0.51421) H00B(-0.103143) H00C(-0.033449) H00G(-0.337311)
 H00H(0.18304) H00I(0.224504) H00L(0.108288) H00N(0.15206) H00O(0.329328)
 H00P(0.147603) H00Q(0.768352) H00R(0.644353) H00S(-0.538829) H00T(0.086648)
 H00U(0.944346) H00V(0.584026) H00W(1.126017) H00X(0.827856) H00Y(-0.106591)
 H00Z(-0.526586) H010(0.130794) H011(0.483775) H012(1.069129) H013(-0.310977)
 H014(0.351393) H015(0.527155)
 Fixed Y: H00A(0.399376) H00B(-0.156636) H00C(-0.122925) H00G(-0.285332)
 H00H(0.616413) H00I(0.437193) H00L(-0.146232) H00N(0.657117) H00O(-0.106929)
 H00P(0.720289) H00Q(0.25731) H00R(0.537238) H00S(-0.288259) H00T(0.168867)
 H00U(0.474666) H00V(0.048249) H00W(0.681236) H00X(0.743122) H00Y(0.109423)
 H00Z(-0.092617) H010(0.058203) H011(0.298178) H012(0.81515) H013(0.105233)
 H014(0.069844) H015(0.188556)
 Fixed Z: H00A(0.686191) H00B(0.335865) H00C(0.247175) H00G(0.158987)
 H00H(0.430125) H00I(0.341451) H00L(0.406908) H00N(0.736526) H00O(0.524678)
 H00P(0.577954) H00Q(0.795927) H00R(0.893393) H00S(0.045696) H00T(0.189893)
 H00U(0.827438) H00V(0.673613) H00W(0.965469) H00X(1.033245) H00Y(0.278219)
 H00Z(0.049756) H010(0.050404) H011(0.429278) H012(1.070511) H013(0.166862)
 H014(0.098579) H015(0.288379)
;
_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
Br01 Br 0.2003(9) 0.4681(8) 0.8136(6) 0.04507(11) Uani 0.5 1 d D . P A 1
O002 O 0.03847(13) 0.03341(12) 0.38614(11) 0.0366(3) Uani 1 1 d . . . . .
N003 N 0.23621(15) 0.34731(13) 0.60082(12) 0.0285(3) Uani 1 1 d . . . . .
C004 C 0.16563(19) 0.04740(17) 0.45513(15) 0.0311(4) Uani 1 1 d . . . . .
C005 C 0.4317(2) 0.09220(18) 0.60227(15) 0.0342(4) Uani 1 1 d . . . . .
C006 C 0.41119(19) 0.19973(17) 0.60459(15) 0.0298(4) Uani 1 1 d . . . . .
C007 C 0.25475(17) 0.28506(16) 0.51600(14) 0.0283(4) Uani 1 1 d . . . . .
C008 C 0.25328(18) 0.31651(17) 0.41544(15) 0.0312(4) Uani 1 1 d . . . . .
C009 C 0.21377(18) 0.44724(16) 0.59256(15) 0.0303(4) Uani 1 1 d . . . . .
C00A C 0.52688(19) 0.32770(17) 0.68360(15) 0.0311(4) Uani 1 1 d . . . . .
H00A H 0.514210 0.399376 0.686191 0.037 Uiso 1 1 calc R U . . .
C00B C -0.19983(19) -0.08747(18) 0.22989(15) 0.0341(4) Uani 1 1 d . . . . .
C00C C -0.0719(2) -0.09340(18) 0.29910(16) 0.0370(4) Uani 1 1 d . . . . .
H00B H -0.103143 -0.156636 0.335865 0.044 Uiso 1 1 calc R U . . .
H00C H -0.033449 -0.122925 0.247175 0.044 Uiso 1 1 calc R U . . .
C00D C 0.20801(19) 0.48497(17) 0.49601(16) 0.0331(4) Uani 1 1 d . . . . .
C00E C 0.19328(19) 0.51553(17) 0.68251(16) 0.0340(4) Uani 1 1 d D . . . .
C00F C 0.27638(19) 0.17460(17) 0.52641(14) 0.0293(4) Uani 1 1 d . . . . .
C00G C -0.3309(2) -0.20562(19) 0.16026(17) 0.0421(5) Uani 1 1 d . . . . .
H00G H -0.337311 -0.285332 0.158987 0.051 Uiso 1 1 calc R U . . .
C00H C 0.1845(2) 0.58966(18) 0.49317(18) 0.0404(4) Uani 1 1 d . . . . .
H00H H 0.183040 0.616413 0.430125 0.049 Uiso 1 1 calc R U . . .
C00I C 0.22825(19) 0.41540(18) 0.40722(16) 0.0347(4) Uani 1 1 d . . . . .
H00I H 0.224504 0.437193 0.341451 0.042 Uiso 1 1 calc R U . . .
C00J C 0.28025(19) 0.24536(17) 0.32452(15) 0.0328(4) Uani 1 1 d . . . . .
C00K C 0.7740(2) 0.48315(19) 0.84484(15) 0.0351(4) Uani 1 1 d . . . . .
C00L C 0.1849(2) -0.05959(18) 0.45528(16) 0.0375(4) Uani 1 1 d . . . . .
H00L H 0.108288 -0.146232 0.406908 0.045 Uiso 1 1 calc R U . . .
C00M C 0.65742(19) 0.34995(18) 0.75673(15) 0.0341(4) Uani 1 1 d . . . . .
C00N C 0.1675(2) 0.61431(18) 0.67665(18) 0.0408(4) Uani 1 1 d . . . . .
H00N H 0.152060 0.657117 0.736526 0.049 Uiso 1 1 calc R U . . .
C00O C 0.3160(2) -0.03574(18) 0.52641(17) 0.0383(4) Uani 1 1 d . . . . .
H00O H 0.329328 -0.106929 0.524678 0.046 Uiso 1 1 calc R U . . .
C00P C 0.1642(2) 0.65160(19) 0.58117(19) 0.0436(5) Uani 1 1 d . . . . .
H00P H 0.147603 0.720289 0.577954 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.6778(2) 0.2425(2) 0.74930(17) 0.0414(5) Uani 1 1 d . . . . .
H00Q H 0.768352 0.257310 0.795927 0.050 Uiso 1 1 calc R U . . .
C00R C 0.7418(2) 0.5655(2) 0.90780(17) 0.0408(4) Uani 1 1 d . . . . .
H00R H 0.644353 0.537238 0.893393 0.049 Uiso 1 1 calc R U . . .
C00S C -0.4514(2) -0.2075(2) 0.09314(18) 0.0467(5) Uani 1 1 d . . . . .
H00S H -0.538829 -0.288259 0.045696 0.056 Uiso 1 1 calc R U . . .
C00T C 0.1763(2) 0.1733(2) 0.21074(17) 0.0452(5) Uani 1 1 d . . . . .
H00T H 0.086648 0.168867 0.189893 0.054 Uiso 1 1 calc R U . . .
C00U C 0.9198(2) 0.5287(2) 0.86857(17) 0.0441(5) Uani 1 1 d . . . . .
H00U H 0.944346 0.474666 0.827438 0.053 Uiso 1 1 calc R U . . .
C00V C 0.5685(2) 0.1184(2) 0.67578(17) 0.0413(5) Uani 1 1 d . . . . .
H00V H 0.584026 0.048249 0.673613 0.050 Uiso 1 1 calc R U . . .
C00W C 1.0284(2) 0.6518(2) 0.95135(19) 0.0516(5) Uani 1 1 d . . . . .
H00W H 1.126017 0.681236 0.965469 0.062 Uiso 1 1 calc R U . . .
C00X C 0.8514(2) 0.6886(2) 0.99132(18) 0.0500(5) Uani 1 1 d . . . . .
H00X H 0.827856 0.743122 1.033245 0.060 Uiso 1 1 calc R U . . .
C00Y C -0.1939(2) 0.02840(19) 0.23152(18) 0.0429(5) Uani 1 1 d . . . . .
H00Y H -0.106591 0.109423 0.278219 0.051 Uiso 1 1 calc R U . . .
C00Z C -0.4443(2) -0.0915(2) 0.09534(18) 0.0483(5) Uani 1 1 d . . . . .
H00Z H -0.526586 -0.092617 0.049756 0.058 Uiso 1 1 calc R U . . .
C010 C 0.2028(3) 0.1075(2) 0.12724(18) 0.0526(5) Uani 1 1 d . . . . .
H010 H 0.130794 0.058203 0.050404 0.063 Uiso 1 1 calc R U . . .
C011 C 0.4117(2) 0.2500(2) 0.35240(18) 0.0474(5) Uani 1 1 d . . . . .
H011 H 0.483775 0.298178 0.429278 0.057 Uiso 1 1 calc R U . . .
C012 C 0.9948(2) 0.7317(2) 1.01339(19) 0.0535(6) Uani 1 1 d . . . . .
H012 H 1.069129 0.815150 1.070511 0.064 Uiso 1 1 calc R U . . .
C013 C -0.3160(2) 0.0258(2) 0.16469(19) 0.0506(5) Uani 1 1 d . . . . .
H013 H -0.310977 0.105233 0.166862 0.061 Uiso 1 1 calc R U . . .
C014 C 0.3334(3) 0.1138(2) 0.1558(2) 0.0531(6) Uani 1 1 d . . . . .
H014 H 0.351393 0.069844 0.098579 0.064 Uiso 1 1 calc R U . . .
C015 C 0.4378(2) 0.1845(3) 0.2683(2) 0.0570(6) Uani 1 1 d . . . . .
H015 H 0.527155 0.188556 0.288379 0.068 Uiso 1 1 calc R U . . .
Br Br 0.1980(9) 0.4651(8) 0.8119(6) 0.04507(11) Uani 0.5 1 d D . P A 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
Br01 C00E 1.899(8) . ?
O002 C004 1.371(2) . ?
O002 C00C 1.423(2) . ?
N003 C007 1.317(2) . ?
N003 C009 1.366(2) . ?
C004 C00F 1.376(2) . ?
C004 C00L 1.413(3) . ?
C005 C006 1.422(2) . ?
C005 C00O 1.406(3) . ?
C005 C00V 1.415(3) . ?
C006 C00A 1.415(3) . ?
C006 C00F 1.423(2) . ?
C007 C008 1.431(2) . ?
C007 C00F 1.495(2) . ?
C008 C00I 1.370(3) . ?
C008 C00J 1.490(2) . ?
C009 C00D 1.416(2) . ?
C009 C00E 1.415(3) . ?
C00A H00A 0.9400 . ?
C00A C00M 1.376(2) . ?
C00B C00C 1.507(3) . ?
C00B C00G 1.391(3) . ?
C00B C00Y 1.382(3) . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00D C00H 1.417(3) . ?
C00D C00I 1.410(3) . ?
C00E C00N 1.367(3) . ?
C00E Br 1.899(8) . ?
C00G H00G 0.9400 . ?
C00G C00S 1.377(3) . ?
C00H H00H 0.9400 . ?
C00H C00P 1.359(3) . ?
C00I H00I 0.9400 . ?
C00J C00T 1.383(3) . ?
C00J C011 1.390(3) . ?
C00K C00M 1.484(3) . ?
C00K C00R 1.390(3) . ?
C00K C00U 1.393(3) . ?
C00L H00L 0.9400 . ?
C00L C00O 1.364(3) . ?
C00M C00Q 1.413(3) . ?
C00N H00N 0.9400 . ?
C00N C00P 1.402(3) . ?
C00O H00O 0.9400 . ?
C00P H00P 0.9400 . ?
C00Q H00Q 0.9400 . ?
C00Q C00V 1.356(3) . ?
C00R H00R 0.9400 . ?
C00R C00X 1.383(3) . ?
C00S H00S 0.9400 . ?
C00S C00Z 1.377(3) . ?
C00T H00T 0.9400 . ?
C00T C010 1.384(3) . ?
C00U H00U 0.9400 . ?
C00U C00W 1.378(3) . ?
C00V H00V 0.9400 . ?
C00W H00W 0.9400 . ?
C00W C012 1.375(3) . ?
C00X H00X 0.9400 . ?
C00X C012 1.378(3) . ?
C00Y H00Y 0.9400 . ?
C00Y C013 1.385(3) . ?
C00Z H00Z 0.9400 . ?
C00Z C013 1.372(3) . ?
C010 H010 0.9400 . ?
C010 C014 1.371(3) . ?
C011 H011 0.9400 . ?
C011 C015 1.384(3) . ?
C012 H012 0.9400 . ?
C013 H013 0.9400 . ?
C014 H014 0.9400 . ?
C014 C015 1.372(3) . ?
C015 H015 0.9400 . ?

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
C004 O002 C00C 117.64(14) . . ?
C007 N003 C009 118.39(15) . . ?
O002 C004 C00F 115.52(15) . . ?
O002 C004 C00L 123.51(16) . . ?
C00F C004 C00L 120.98(16) . . ?
C00O C005 C006 118.91(17) . . ?
C00O C005 C00V 122.49(17) . . ?
C00V C005 C006 118.60(17) . . ?
C005 C006 C00F 118.77(16) . . ?
C00A C006 C005 118.48(16) . . ?
C00A C006 C00F 122.75(15) . . ?
N003 C007 C008 123.64(15) . . ?
N003 C007 C00F 117.18(15) . . ?
C008 C007 C00F 119.17(15) . . ?
C007 C008 C00J 120.97(15) . . ?
C00I C008 C007 117.41(16) . . ?
C00I C008 C00J 121.61(16) . . ?
N003 C009 C00D 122.57(16) . . ?
N003 C009 C00E 119.47(16) . . ?
C00E C009 C00D 117.95(16) . . ?
C006 C00A H00A 119.1 . . ?
C00M C00A C006 121.72(16) . . ?
C00M C00A H00A 119.1 . . ?
C00G C00B C00C 117.91(17) . . ?
C00Y C00B C00C 123.72(17) . . ?
C00Y C00B C00G 118.37(18) . . ?
O002 C00C C00B 109.64(15) . . ?
O002 C00C H00B 109.7 . . ?
O002 C00C H00C 109.7 . . ?
C00B C00C H00B 109.7 . . ?
C00B C00C H00C 109.7 . . ?
H00B C00C H00C 108.2 . . ?
C009 C00D C00H 119.60(17) . . ?
C00I C00D C009 117.03(16) . . ?
C00I C00D C00H 123.36(17) . . ?
C009 C00E Br01 119.3(4) . . ?
C009 C00E Br 118.7(4) . . ?
C00N C00E Br01 119.3(4) . . ?
C00N C00E C009 121.42(17) . . ?
C00N C00E Br 119.9(4) . . ?
C004 C00F C006 120.06(16) . . ?
C004 C00F C007 118.90(15) . . ?
C006 C00F C007 120.98(15) . . ?
C00B C00G H00G 119.5 . . ?
C00S C00G C00B 120.95(19) . . ?
C00S C00G H00G 119.5 . . ?
C00D C00H H00H 119.8 . . ?
C00P C00H C00D 120.32(18) . . ?
C00P C00H H00H 119.8 . . ?
C008 C00I C00D 120.94(16) . . ?
C008 C00I H00I 119.5 . . ?
C00D C00I H00I 119.5 . . ?
C00T C00J C008 121.34(16) . . ?
C00T C00J C011 118.20(18) . . ?
C011 C00J C008 120.47(16) . . ?
C00R C00K C00M 121.18(17) . . ?
C00R C00K C00U 117.87(18) . . ?
C00U C00K C00M 120.94(17) . . ?
C004 C00L H00L 120.4 . . ?
C00O C00L C004 119.24(17) . . ?
C00O C00L H00L 120.4 . . ?
C00A C00M C00K 121.16(16) . . ?
C00A C00M C00Q 118.87(17) . . ?
C00Q C00M C00K 119.94(16) . . ?
C00E C00N H00N 120.1 . . ?
C00E C00N C00P 119.85(18) . . ?
C00P C00N H00N 120.1 . . ?
C005 C00O H00O 119.0 . . ?
C00L C00O C005 121.94(17) . . ?
C00L C00O H00O 119.0 . . ?
C00H C00P C00N 120.83(17) . . ?
C00H C00P H00P 119.6 . . ?
C00N C00P H00P 119.6 . . ?
C00M C00Q H00Q 119.6 . . ?
C00V C00Q C00M 120.87(17) . . ?
C00V C00Q H00Q 119.6 . . ?
C00K C00R H00R 119.6 . . ?
C00X C00R C00K 120.83(19) . . ?
C00X C00R H00R 119.6 . . ?
C00G C00S H00S 119.9 . . ?
C00Z C00S C00G 120.20(19) . . ?
C00Z C00S H00S 119.9 . . ?
C00J C00T H00T 119.7 . . ?
C00J C00T C010 120.68(19) . . ?
C010 C00T H00T 119.7 . . ?
C00K C00U H00U 119.5 . . ?
C00W C00U C00K 121.1(2) . . ?
C00W C00U H00U 119.5 . . ?
C005 C00V H00V 119.3 . . ?
C00Q C00V C005 121.35(18) . . ?
C00Q C00V H00V 119.3 . . ?
C00U C00W H00W 119.8 . . ?
C012 C00W C00U 120.3(2) . . ?
C012 C00W H00W 119.8 . . ?
C00R C00X H00X 119.8 . . ?
C012 C00X C00R 120.3(2) . . ?
C012 C00X H00X 119.8 . . ?
C00B C00Y H00Y 119.8 . . ?
C00B C00Y C013 120.35(18) . . ?
C013 C00Y H00Y 119.8 . . ?
C00S C00Z H00Z 120.3 . . ?
C013 C00Z C00S 119.4(2) . . ?
C013 C00Z H00Z 120.3 . . ?
C00T C010 H010 119.8 . . ?
C014 C010 C00T 120.5(2) . . ?
C014 C010 H010 119.8 . . ?
C00J C011 H011 119.6 . . ?
C015 C011 C00J 120.80(19) . . ?
C015 C011 H011 119.6 . . ?
C00W C012 C00X 119.6(2) . . ?
C00W C012 H012 120.2 . . ?
C00X C012 H012 120.2 . . ?
C00Y C013 H013 119.6 . . ?
C00Z C013 C00Y 120.7(2) . . ?
C00Z C013 H013 119.6 . . ?
C010 C014 H014 120.2 . . ?
C010 C014 C015 119.7(2) . . ?
C015 C014 H014 120.2 . . ?
C011 C015 H015 119.9 . . ?
C014 C015 C011 120.2(2) . . ?
C014 C015 H015 119.9 . . ?

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 C00E C00N C00P 179.1(3) . . . . ?
O002 C004 C00F C006 177.71(14) . . . . ?
O002 C004 C00F C007 -5.2(2) . . . . ?
O002 C004 C00L C00O 179.50(16) . . . . ?
N003 C007 C008 C00I -1.3(3) . . . . ?
N003 C007 C008 C00J 177.79(15) . . . . ?
N003 C007 C00F C004 107.64(18) . . . . ?
N003 C007 C00F C006 -75.3(2) . . . . ?
N003 C009 C00D C00H -179.93(16) . . . . ?
N003 C009 C00D C00I -0.7(3) . . . . ?
N003 C009 C00E Br01 0.9(3) . . . . ?
N003 C009 C00E C00N -178.63(17) . . . . ?
N003 C009 C00E Br 0.0(3) . . . . ?
C004 O002 C00C C00B -177.79(14) . . . . ?
C004 C00L C00O C005 1.8(3) . . . . ?
C005 C006 C00A C00M 0.4(3) . . . . ?
C005 C006 C00F C004 3.8(2) . . . . ?
C005 C006 C00F C007 -173.30(15) . . . . ?
C006 C005 C00O C00L -0.1(3) . . . . ?
C006 C005 C00V C00Q 1.5(3) . . . . ?
C006 C00A C00M C00K -175.68(16) . . . . ?
C006 C00A C00M C00Q 2.4(3) . . . . ?
C007 N003 C009 C00D 0.8(2) . . . . ?
C007 N003 C009 C00E 179.89(15) . . . . ?
C007 C008 C00I C00D 1.4(3) . . . . ?
C007 C008 C00J C00T 119.1(2) . . . . ?
C007 C008 C00J C011 -60.9(2) . . . . ?
C008 C007 C00F C004 -71.6(2) . . . . ?
C008 C007 C00F C006 105.55(19) . . . . ?
C008 C00J C00T C010 -179.91(19) . . . . ?
C008 C00J C011 C015 -179.77(19) . . . . ?
C009 N003 C007 C008 0.2(2) . . . . ?
C009 N003 C007 C00F -178.92(14) . . . . ?
C009 C00D C00H C00P -1.6(3) . . . . ?
C009 C00D C00I C008 -0.4(3) . . . . ?
C009 C00E C00N C00P -1.4(3) . . . . ?
C00A C006 C00F C004 -177.18(16) . . . . ?
C00A C006 C00F C007 5.8(3) . . . . ?
C00A C00M C00Q C00V -3.4(3) . . . . ?
C00B C00G C00S C00Z -0.9(3) . . . . ?
C00B C00Y C013 C00Z -0.4(3) . . . . ?
C00C O002 C004 C00F 171.12(15) . . . . ?
C00C O002 C004 C00L -9.1(2) . . . . ?
C00C C00B C00G C00S -178.85(18) . . . . ?
C00C C00B C00Y C013 179.50(19) . . . . ?
C00D C009 C00E Br01 -180.0(3) . . . . ?
C00D C009 C00E C00N 0.5(3) . . . . ?
C00D C009 C00E Br 179.2(3) . . . . ?
C00D C00H C00P C00N 0.7(3) . . . . ?
C00E C009 C00D C00H 1.0(3) . . . . ?
C00E C009 C00D C00I -179.81(16) . . . . ?
C00E C00N C00P C00H 0.8(3) . . . . ?
C00F C004 C00L C00O -0.7(3) . . . . ?
C00F C006 C00A C00M -178.62(16) . . . . ?
C00F C007 C008 C00I 177.83(15) . . . . ?
C00F C007 C008 C00J -3.1(2) . . . . ?
C00G C00B C00C O002 -164.92(16) . . . . ?
C00G C00B C00Y C013 -0.3(3) . . . . ?
C00G C00S C00Z C013 0.2(3) . . . . ?
C00H C00D C00I C008 178.76(17) . . . . ?
C00I C008 C00J C00T -61.9(2) . . . . ?
C00I C008 C00J C011 118.1(2) . . . . ?
C00I C00D C00H C00P 179.25(18) . . . . ?
C00J C008 C00I C00D -177.73(16) . . . . ?
C00J C00T C010 C014 -0.6(3) . . . . ?
C00J C011 C015 C014 0.0(4) . . . . ?
C00K C00M C00Q C00V 174.76(18) . . . . ?
C00K C00R C00X C012 0.1(3) . . . . ?
C00K C00U C00W C012 0.8(3) . . . . ?
C00L C004 C00F C006 -2.1(3) . . . . ?
C00L C004 C00F C007 175.02(16) . . . . ?
C00M C00K C00R C00X 178.78(18) . . . . ?
C00M C00K C00U C00W -179.21(18) . . . . ?
C00M C00Q C00V C005 1.4(3) . . . . ?
C00O C005 C006 C00A 178.23(16) . . . . ?
C00O C005 C006 C00F -2.7(2) . . . . ?
C00O C005 C00V C00Q -179.13(18) . . . . ?
C00R C00K C00M C00A 39.8(3) . . . . ?
C00R C00K C00M C00Q -138.32(19) . . . . ?
C00R C00K C00U C00W -0.3(3) . . . . ?
C00R C00X C012 C00W 0.4(3) . . . . ?
C00S C00Z C013 C00Y 0.5(3) . . . . ?
C00T C00J C011 C015 0.2(3) . . . . ?
C00T C010 C014 C015 0.8(4) . . . . ?
C00U C00K C00M C00A -141.39(18) . . . . ?
C00U C00K C00M C00Q 40.5(3) . . . . ?
C00U C00K C00R C00X -0.1(3) . . . . ?
C00U C00W C012 C00X -0.8(3) . . . . ?
C00V C005 C006 C00A -2.4(2) . . . . ?
C00V C005 C006 C00F 176.70(16) . . . . ?
C00V C005 C00O C00L -179.45(18) . . . . ?
C00Y C00B C00C O002 15.3(2) . . . . ?
C00Y C00B C00G C00S 1.0(3) . . . . ?
C010 C014 C015 C011 -0.5(4) . . . . ?
C011 C00J C00T C010 0.1(3) . . . . ?
Br C00E C00N C00P 180.0(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
