# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_cxy0498_0m
_database_code_depnum_ccdc_archive 'CCDC 2017889'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li' 'Southern University of Science and Technology'
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 Br N O4'
_chemical_formula_sum            'C31 H34 Br N O4'
_chemical_formula_weight         564.50
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.805(2)
_cell_length_b                   28.766(4)
_cell_length_c                   9.1158(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.138(6)
_cell_angle_gamma                90
_cell_volume                     2804.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5698
_reflns_number_total             6427
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+2.7926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C20(H20), C27(H27),
 C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_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
Br1 Br 0.10710(2) 0.51979(2) 0.32713(2) 0.02376(7) Uani 1 1 d . . . . .
O1 O 0.16654(11) 0.40830(4) 0.77167(13) 0.0137(2) Uani 1 1 d . . . . .
O2 O 0.67857(12) 0.29805(4) 0.75143(15) 0.0222(3) Uani 1 1 d . . . . .
H2 H 0.648440 0.273714 0.783059 0.033 Uiso 1 1 calc GR . . . .
O3 O 0.54739(11) 0.51437(4) 0.81231(13) 0.0175(3) Uani 1 1 d . . . . .
H3 H 0.589130 0.539055 0.814217 0.026 Uiso 1 1 calc GR . . . .
O4 O 0.32336(12) 0.40473(4) 1.13389(13) 0.0193(3) Uani 1 1 d . . . . .
N1 N 0.21948(14) 0.35546(5) 0.95518(16) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.86759(17) 0.35781(7) 0.9241(2) 0.0241(4) Uani 1 1 d . . . . .
H1A H 0.861763 0.334158 0.846018 0.036 Uiso 1 1 calc GR . . . .
H1B H 0.942520 0.352222 0.995921 0.036 Uiso 1 1 calc GR . . . .
H1C H 0.872760 0.388700 0.879960 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.75110(16) 0.35525(6) 1.0029(2) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.63240(16) 0.36363(6) 0.89068(19) 0.0149(3) Uani 1 1 d . . . . .
C4 C 0.55287(16) 0.40085(6) 0.90769(19) 0.0143(3) Uani 1 1 d . . . . .
H4 H 0.571967 0.420578 0.991422 0.017 Uiso 1 1 calc R . . . .
C5 C 0.44697(15) 0.41018(6) 0.80707(18) 0.0128(3) Uani 1 1 d . . . . .
C6 C 0.36396(15) 0.45113(6) 0.83613(18) 0.0118(3) Uani 1 1 d . . . . .
H6 H 0.411051 0.468173 0.922058 0.014 Uiso 1 1 calc R . . . .
C7 C 0.24133(15) 0.43506(6) 0.88863(18) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.16559(15) 0.36439(6) 0.82150(19) 0.0147(3) Uani 1 1 d . . . . .
C9 C 0.10326(16) 0.33085(6) 0.71506(19) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.02054(18) 0.34618(7) 0.5928(2) 0.0217(4) Uani 1 1 d . . . . .
H10 H 0.003633 0.378415 0.578897 0.026 Uiso 1 1 calc R . . . .
C11 C -0.03666(19) 0.31406(8) 0.4918(2) 0.0277(4) Uani 1 1 d . . . . .
H11 H -0.094835 0.324161 0.410036 0.033 Uiso 1 1 calc R . . . .
C12 C -0.0089(2) 0.26720(7) 0.5103(2) 0.0299(5) Uani 1 1 d . . . . .
H12 H -0.047262 0.245354 0.439947 0.036 Uiso 1 1 calc R . . . .
C13 C 0.12992(18) 0.28364(6) 0.7348(2) 0.0219(4) Uani 1 1 d . . . . .
H13 H 0.185469 0.273267 0.818566 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0743(2) 0.25190(7) 0.6306(2) 0.0287(5) Uani 1 1 d . . . . .
H14 H 0.093313 0.219738 0.641764 0.034 Uiso 1 1 calc R . . . .
C15 C 0.26888(16) 0.39788(6) 1.00971(19) 0.0153(3) Uani 1 1 d . . . . .
C16 C 0.74332(17) 0.30768(6) 1.0782(2) 0.0193(4) Uani 1 1 d . . . . .
H16A H 0.732040 0.283236 1.002599 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.672253 0.307490 1.134134 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.820722 0.302003 1.145875 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.76645(18) 0.39199(7) 1.1265(2) 0.0240(4) Uani 1 1 d . . . . .
H17A H 0.844092 0.386140 1.193589 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.695326 0.390255 1.182157 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.769728 0.422997 1.082732 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.59922(16) 0.33500(6) 0.7655(2) 0.0159(3) Uani 1 1 d . . . . .
C19 C 0.49307(16) 0.34320(6) 0.65963(18) 0.0144(3) Uani 1 1 d . . . . .
C20 C 0.41933(15) 0.38170(6) 0.68325(18) 0.0137(3) Uani 1 1 d . . . . .
H20 H 0.348285 0.388632 0.612729 0.016 Uiso 1 1 calc R . . . .
C21 C 0.45994(17) 0.31261(6) 0.52021(19) 0.0167(3) Uani 1 1 d . . . . .
C22 C 0.56548(19) 0.31560(7) 0.4221(2) 0.0235(4) Uani 1 1 d . . . . .
H22A H 0.573800 0.347787 0.389668 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.544975 0.295508 0.335241 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.644469 0.305393 0.479288 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.43628(18) 0.26175(6) 0.5625(2) 0.0222(4) Uani 1 1 d . . . . .
H23A H 0.511410 0.249249 0.622294 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.416280 0.243125 0.472214 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.366114 0.260587 0.619742 0.033 Uiso 1 1 calc GR . . . .
C24 C 0.33947(18) 0.32857(6) 0.4234(2) 0.0203(4) Uani 1 1 d . . . . .
H24A H 0.269169 0.326226 0.480157 0.030 Uiso 1 1 calc GR . . . .
H24B H 0.323540 0.308751 0.335301 0.030 Uiso 1 1 calc GR . . . .
H24C H 0.348825 0.360904 0.392975 0.030 Uiso 1 1 calc GR . . . .
C25 C 0.34982(15) 0.48553(6) 0.70766(18) 0.0126(3) Uani 1 1 d . . . . .
C26 C 0.44828(16) 0.51687(6) 0.70163(18) 0.0140(3) Uani 1 1 d . . . . .
C27 C 0.44530(17) 0.54842(6) 0.58571(19) 0.0167(3) Uani 1 1 d . . . . .
H27 H 0.513160 0.569286 0.583536 0.020 Uiso 1 1 calc R . . . .
C28 C 0.34448(17) 0.54982(6) 0.47308(19) 0.0177(4) Uani 1 1 d . . . . .
H28 H 0.342123 0.571473 0.394036 0.021 Uiso 1 1 calc R . . . .
C29 C 0.24763(16) 0.51884(6) 0.47917(18) 0.0160(3) Uani 1 1 d . . . . .
C30 C 0.24907(16) 0.48679(6) 0.59363(19) 0.0151(3) Uani 1 1 d . . . . .
H30 H 0.181384 0.465742 0.594180 0.018 Uiso 1 1 calc R . . . .
C31 C 0.16284(16) 0.47424(6) 0.9379(2) 0.0169(3) Uani 1 1 d . . . . .
H31A H 0.141181 0.496078 0.855771 0.025 Uiso 1 1 calc GR . . . .
H31B H 0.210468 0.490524 1.022005 0.025 Uiso 1 1 calc GR . . . .
H31C H 0.086146 0.461432 0.967769 0.025 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
Br1 C29 1.9055(17) . ?
O1 C7 1.4623(19) . ?
O1 C8 1.343(2) . ?
O2 H2 0.8400 . ?
O2 C18 1.383(2) . ?
O3 H3 0.8400 . ?
O3 C26 1.365(2) . ?
O4 C15 1.216(2) . ?
N1 C8 1.300(2) . ?
N1 C15 1.395(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.537(3) . ?
C2 C3 1.542(2) . ?
C2 C16 1.539(2) . ?
C2 C17 1.537(3) . ?
C3 C4 1.395(2) . ?
C3 C18 1.412(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C6 1.526(2) . ?
C5 C20 1.392(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.542(2) . ?
C6 C25 1.524(2) . ?
C7 C15 1.535(2) . ?
C7 C31 1.516(2) . ?
C8 C9 1.463(2) . ?
C9 C10 1.398(3) . ?
C9 C13 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C19 C20 1.399(2) . ?
C19 C21 1.546(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.548(2) . ?
C21 C23 1.543(2) . ?
C21 C24 1.536(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.402(2) . ?
C25 C30 1.395(2) . ?
C26 C27 1.390(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C29 C30 1.391(2) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C7 106.17(12) . . ?
C18 O2 H2 109.5 . . ?
C26 O3 H3 109.5 . . ?
C8 N1 C15 105.04(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 109.98(15) . . ?
C1 C2 C16 110.58(14) . . ?
C1 C2 C17 107.42(15) . . ?
C16 C2 C3 110.01(14) . . ?
C17 C2 C3 111.86(14) . . ?
C17 C2 C16 106.93(15) . . ?
C4 C3 C2 120.91(16) . . ?
C4 C3 C18 116.59(16) . . ?
C18 C3 C2 122.50(15) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.55(16) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 118.97(15) . . ?
C4 C5 C20 118.97(15) . . ?
C20 C5 C6 122.06(15) . . ?
C5 C6 H6 105.6 . . ?
C5 C6 C7 111.98(13) . . ?
C7 C6 H6 105.6 . . ?
C25 C6 C5 111.42(13) . . ?
C25 C6 H6 105.6 . . ?
C25 C6 C7 115.85(13) . . ?
O1 C7 C6 109.99(13) . . ?
O1 C7 C15 100.85(13) . . ?
O1 C7 C31 109.43(13) . . ?
C15 C7 C6 110.14(13) . . ?
C31 C7 C6 114.22(14) . . ?
C31 C7 C15 111.38(14) . . ?
O1 C8 C9 114.88(15) . . ?
N1 C8 O1 118.62(15) . . ?
N1 C8 C9 126.49(16) . . ?
C10 C9 C8 120.22(16) . . ?
C13 C9 C8 119.28(17) . . ?
C13 C9 C10 120.48(17) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.59(19) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C14 120.62(19) . . ?
C14 C12 H12 119.7 . . ?
C9 C13 H13 120.3 . . ?
C14 C13 C9 119.31(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C14 C13 120.02(19) . . ?
C12 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O4 C15 N1 125.74(16) . . ?
O4 C15 C7 125.13(15) . . ?
N1 C15 C7 109.13(14) . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C3 115.68(15) . . ?
O2 C18 C19 121.33(16) . . ?
C19 C18 C3 122.99(15) . . ?
C18 C19 C21 122.59(15) . . ?
C20 C19 C18 116.93(15) . . ?
C20 C19 C21 120.45(15) . . ?
C5 C20 C19 121.95(16) . . ?
C5 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C19 C21 C22 109.86(15) . . ?
C23 C21 C19 111.20(14) . . ?
C23 C21 C22 111.00(15) . . ?
C24 C21 C19 112.41(14) . . ?
C24 C21 C22 106.57(15) . . ?
C24 C21 C23 105.66(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C6 116.98(15) . . ?
C30 C25 C6 124.90(15) . . ?
C30 C25 C26 118.07(15) . . ?
O3 C26 C25 117.22(15) . . ?
O3 C26 C27 121.85(15) . . ?
C27 C26 C25 120.92(16) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.86(16) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.11(16) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 Br1 119.44(13) . . ?
C28 C29 C30 121.98(16) . . ?
C30 C29 Br1 118.58(13) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.06(16) . . ?
C29 C30 H30 120.0 . . ?
C7 C31 H31A 109.5 . . ?
C7 C31 H31B 109.5 . . ?
C7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
Br1 C29 C30 C25 -179.24(13) . . . . ?
O1 C7 C15 O4 -175.35(16) . . . . ?
O1 C7 C15 N1 3.56(17) . . . . ?
O1 C8 C9 C10 -18.5(2) . . . . ?
O1 C8 C9 C13 159.79(16) . . . . ?
O2 C18 C19 C20 -179.49(15) . . . . ?
O2 C18 C19 C21 -1.5(3) . . . . ?
O3 C26 C27 C28 178.93(16) . . . . ?
N1 C8 C9 C10 162.30(17) . . . . ?
N1 C8 C9 C13 -19.4(3) . . . . ?
C1 C2 C3 C4 -119.55(18) . . . . ?
C1 C2 C3 C18 59.5(2) . . . . ?
C2 C3 C4 C5 178.35(15) . . . . ?
C2 C3 C18 O2 1.5(2) . . . . ?
C2 C3 C18 C19 -177.92(16) . . . . ?
C3 C4 C5 C6 178.85(15) . . . . ?
C3 C4 C5 C20 -0.7(2) . . . . ?
C3 C18 C19 C20 -0.1(3) . . . . ?
C3 C18 C19 C21 177.92(16) . . . . ?
C4 C3 C18 O2 -179.39(15) . . . . ?
C4 C3 C18 C19 1.2(3) . . . . ?
C4 C5 C6 C7 -105.73(17) . . . . ?
C4 C5 C6 C25 122.71(16) . . . . ?
C4 C5 C20 C19 1.9(2) . . . . ?
C5 C6 C7 O1 -63.91(17) . . . . ?
C5 C6 C7 C15 46.38(18) . . . . ?
C5 C6 C7 C31 172.59(14) . . . . ?
C5 C6 C25 C26 -80.01(18) . . . . ?
C5 C6 C25 C30 97.34(19) . . . . ?
C6 C5 C20 C19 -177.65(15) . . . . ?
C6 C7 C15 O4 68.5(2) . . . . ?
C6 C7 C15 N1 -112.62(15) . . . . ?
C6 C25 C26 O3 -0.9(2) . . . . ?
C6 C25 C26 C27 177.81(15) . . . . ?
C6 C25 C30 C29 -178.00(15) . . . . ?
C7 O1 C8 N1 3.95(19) . . . . ?
C7 O1 C8 C9 -175.35(14) . . . . ?
C7 C6 C25 C26 150.43(15) . . . . ?
C7 C6 C25 C30 -32.2(2) . . . . ?
C8 O1 C7 C6 112.12(14) . . . . ?
C8 O1 C7 C15 -4.16(15) . . . . ?
C8 O1 C7 C31 -121.63(14) . . . . ?
C8 N1 C15 O4 177.37(17) . . . . ?
C8 N1 C15 C7 -1.53(18) . . . . ?
C8 C9 C10 C11 179.20(17) . . . . ?
C8 C9 C13 C14 -177.57(17) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C9 C13 C14 C12 -1.5(3) . . . . ?
C10 C9 C13 C14 0.7(3) . . . . ?
C10 C11 C12 C14 1.1(3) . . . . ?
C11 C12 C14 C13 0.6(3) . . . . ?
C13 C9 C10 C11 1.0(3) . . . . ?
C15 N1 C8 O1 -1.5(2) . . . . ?
C15 N1 C8 C9 177.71(16) . . . . ?
C16 C2 C3 C4 118.42(17) . . . . ?
C16 C2 C3 C18 -62.5(2) . . . . ?
C17 C2 C3 C4 -0.3(2) . . . . ?
C17 C2 C3 C18 178.77(16) . . . . ?
C18 C3 C4 C5 -0.7(2) . . . . ?
C18 C19 C20 C5 -1.5(2) . . . . ?
C18 C19 C21 C22 -61.9(2) . . . . ?
C18 C19 C21 C23 61.3(2) . . . . ?
C18 C19 C21 C24 179.57(16) . . . . ?
C20 C5 C6 C7 73.85(19) . . . . ?
C20 C5 C6 C25 -57.7(2) . . . . ?
C20 C19 C21 C22 115.97(18) . . . . ?
C20 C19 C21 C23 -120.74(17) . . . . ?
C20 C19 C21 C24 -2.5(2) . . . . ?
C21 C19 C20 C5 -179.55(15) . . . . ?
C25 C6 C7 O1 65.37(17) . . . . ?
C25 C6 C7 C15 175.66(13) . . . . ?
C25 C6 C7 C31 -58.13(19) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 C29 -0.7(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 Br1 179.74(13) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C30 C25 C26 O3 -178.48(15) . . . . ?
C30 C25 C26 C27 0.3(2) . . . . ?
C31 C7 C15 O4 -59.3(2) . . . . ?
C31 C7 C15 N1 119.59(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
