# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jrk_pd_51a_0m
_database_code_depnum_ccdc_archive 'CCDC 2227184'
loop_
_audit_author_name
_audit_author_address
'Pooja Dahiya'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2022-12-17 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_mo_jrk_pd_51a_0m    
;
PROBLEM: Hirshfeld Test Diff for    C24      --C25      .       13.0 s.u.
RESPONSE: Hanging thiophene shows regular disorder in carbon and sulphur atoms
;
# Added during the CSD deposition process: Saturday 17 December 2022 12:45 PM
# end Validation Reply Form

_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 N O5 S'
_chemical_formula_sum            'C33 H22 N O5 S'
_chemical_formula_weight         544.57
_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'
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'
S S 0.1246 0.1234 '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                   10.988(2)
_cell_length_b                   11.648(2)
_cell_length_c                   12.588(3)
_cell_angle_alpha                114.144(6)
_cell_angle_beta                 108.931(7)
_cell_angle_gamma                92.315(7)
_cell_volume                     1362.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.9443.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      250.0
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4133
_reflns_number_total             4779
_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         0.641
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+0.9165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1770
_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
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00G(H00G), C00H(H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C1(H1)
2.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65678(11) 0.23482(11) 0.61297(11) 0.0913(4) Uani 1 1 d . . . . .
O1 O 0.6586(2) 0.56955(18) 0.26412(19) 0.0693(6) Uani 1 1 d . . . . .
O2 O 0.7185(2) 0.17853(17) 0.24555(18) 0.0646(6) Uani 1 1 d . . . . .
O3 O 0.9242(2) 0.77130(19) 0.5888(2) 0.0781(7) Uani 1 1 d . . . . .
O4 O 1.00823(17) 0.5639(2) 0.69494(18) 0.0629(6) Uani 1 1 d . . . . .
O5 O 0.56407(17) 0.5435(2) 0.65299(18) 0.0605(5) Uani 1 1 d . . . . .
N1 N 0.67116(19) 0.35999(17) 0.22323(17) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.7011(3) 0.4926(2) 0.2987(2) 0.0423(5) Uani 1 1 d . . . . .
C2 C 0.7946(2) 0.5197(2) 0.4272(2) 0.0374(5) Uani 1 1 d . . . . .
H00H H 0.882657 0.561426 0.441713 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7514(2) 0.6023(2) 0.5340(2) 0.0375(5) Uani 1 1 d . . . . .
H00A H 0.657036 0.603162 0.498074 0.045 Uiso 1 1 calc R . . . .
C4 C 0.7689(2) 0.5294(2) 0.6163(2) 0.0387(5) Uani 1 1 d . . . . .
C5 C 0.7314(2) 0.3855(2) 0.5136(2) 0.0381(5) Uani 1 1 d . . . . .
H00G H 0.635677 0.366351 0.465545 0.046 Uiso 1 1 calc R . . . .
C6 C 0.8006(2) 0.3888(2) 0.4258(2) 0.0370(5) Uani 1 1 d . . . . .
H00D H 0.892612 0.378550 0.456396 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7280(2) 0.2930(2) 0.2906(2) 0.0404(5) Uani 1 1 d . . . . .
C8 C 0.8290(2) 0.7404(2) 0.6059(2) 0.0446(6) Uani 1 1 d . . . . .
C9 C 0.7871(3) 0.8356(2) 0.7019(2) 0.0446(6) Uani 1 1 d . . . . .
C10 C 0.8825(3) 0.9327(3) 0.8078(3) 0.0611(8) Uani 1 1 d . . . . .
H00U H 0.971687 0.936909 0.818950 0.073 Uiso 1 1 calc R . . . .
C11 C 0.8445(5) 1.0244(3) 0.8979(3) 0.0819(12) Uani 1 1 d . . . . .
H00Y H 0.908440 1.089001 0.971612 0.098 Uiso 1 1 calc R . . . .
C12 C 0.7132(5) 1.0200(4) 0.8784(4) 0.0830(12) Uani 1 1 d . . . . .
H013 H 0.688323 1.081907 0.939435 0.100 Uiso 1 1 calc R . . . .
C13 C 0.6194(4) 0.9279(3) 0.7729(4) 0.0735(10) Uani 1 1 d . . . . .
H00Z H 0.530141 0.928186 0.759338 0.088 Uiso 1 1 calc R . . . .
C14 C 0.6554(3) 0.8336(3) 0.6854(3) 0.0563(7) Uani 1 1 d . . . . .
H00T H 0.590437 0.767472 0.614023 0.068 Uiso 1 1 calc R . . . .
C15 C 0.9077(2) 0.5636(2) 0.7146(2) 0.0421(5) Uani 1 1 d . . . . .
C16 C 0.8974(2) 0.5970(2) 0.8376(2) 0.0420(5) Uani 1 1 d . . . . .
C17 C 0.9977(3) 0.6332(3) 0.9533(3) 0.0559(7) Uani 1 1 d . . . . .
H00Q H 1.086336 0.640721 0.962139 0.067 Uiso 1 1 calc R . . . .
C18 C 0.9616(4) 0.6578(3) 1.0548(3) 0.0685(9) Uani 1 1 d . . . . .
H00X H 1.027060 0.682811 1.134438 0.082 Uiso 1 1 calc R . . . .
C19 C 0.8316(4) 0.6463(3) 1.0416(3) 0.0687(9) Uani 1 1 d . . . . .
H011 H 0.810632 0.663508 1.112657 0.082 Uiso 1 1 calc R . . . .
C20 C 0.7313(3) 0.6103(3) 0.9272(3) 0.0546(7) Uani 1 1 d . . . . .
H00R H 0.642776 0.601645 0.918842 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7664(2) 0.5872(2) 0.8249(2) 0.0418(5) Uani 1 1 d . . . . .
C22 C 0.6818(2) 0.5527(2) 0.6943(2) 0.0417(5) Uani 1 1 d . . . . .
C23 C 0.7593(3) 0.2858(2) 0.5596(2) 0.0476(6) Uani 1 1 d . . . . .
C24 C 0.8708(3) 0.2186(2) 0.5650(2) 0.0441(6) Uani 1 1 d . . . . .
H1 H 0.941702 0.232193 0.542437 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8498(5) 0.1286(3) 0.6115(3) 0.0808(11) Uani 1 1 d . . . . .
H012 H 0.907200 0.072662 0.620880 0.097 Uiso 1 1 calc R . . . .
C26 C 0.7445(5) 0.1299(3) 0.6400(3) 0.0838(12) Uani 1 1 d . . . . .
H010 H 0.721133 0.076593 0.672607 0.101 Uiso 1 1 calc R . . . .
C27 C 0.5908(2) 0.2999(2) 0.0924(2) 0.0388(5) Uani 1 1 d . . . . .
C28 C 0.4945(3) 0.1918(2) 0.0436(2) 0.0505(6) Uani 1 1 d . . . . .
H00N H 0.482886 0.157064 0.096008 0.061 Uiso 1 1 calc R . . . .
C29 C 0.4155(3) 0.1355(3) -0.0823(3) 0.0616(8) Uani 1 1 d . . . . .
H00S H 0.350442 0.062023 -0.115195 0.074 Uiso 1 1 calc R . . . .
C30 C 0.4309(3) 0.1858(3) -0.1612(3) 0.0646(8) Uani 1 1 d . . . . .
C31 C 0.5264(3) 0.2935(3) -0.1107(3) 0.0633(8) Uani 1 1 d . . . . .
H00W H 0.537002 0.329452 -0.162568 0.076 Uiso 1 1 calc R . . . .
C32 C 0.6073(3) 0.3503(3) 0.0152(2) 0.0492(6) Uani 1 1 d . . . . .
H00O H 0.673273 0.422935 0.047712 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3432(5) 0.1230(4) -0.2994(3) 0.1044(16) Uani 1 1 d . . . . .
H01A H 0.395451 0.087168 -0.349542 0.157 Uiso 1 1 calc GR . . . .
H01B H 0.302422 0.186678 -0.321331 0.157 Uiso 1 1 calc GR . . . .
H01C H 0.275623 0.055010 -0.315740 0.157 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
S1 C23 1.684(3) . ?
S1 C26 1.661(4) . ?
O1 C1 1.197(3) . ?
O2 C7 1.201(3) . ?
O3 C8 1.204(3) . ?
O4 C15 1.208(3) . ?
O5 C22 1.210(3) . ?
N1 C1 1.397(3) . ?
N1 C7 1.398(3) . ?
N1 C27 1.430(3) . ?
C1 C2 1.500(3) . ?
C3 C2 1.534(3) . ?
C3 C4 1.560(3) . ?
C3 C8 1.526(3) . ?
C4 C5 1.574(3) . ?
C4 C15 1.529(3) . ?
C4 C22 1.537(3) . ?
C5 C23 1.497(3) . ?
C6 C2 1.522(3) . ?
C6 C5 1.542(3) . ?
C7 C6 1.508(3) . ?
C8 C9 1.486(3) . ?
C9 C10 1.385(4) . ?
C9 C14 1.391(4) . ?
C10 C11 1.397(5) . ?
C11 C12 1.378(6) . ?
C13 C12 1.354(6) . ?
C14 C13 1.380(4) . ?
C16 C15 1.479(3) . ?
C16 C17 1.390(4) . ?
C16 C21 1.391(3) . ?
C17 C18 1.382(5) . ?
C18 C19 1.378(5) . ?
C20 C19 1.380(4) . ?
C21 C20 1.388(4) . ?
C22 C21 1.472(3) . ?
C23 C24 1.478(4) . ?
C25 C24 1.437(4) . ?
C26 C25 1.317(6) . ?
C27 C28 1.385(4) . ?
C27 C32 1.377(4) . ?
C28 C29 1.381(4) . ?
C29 C30 1.391(5) . ?
C30 C31 1.374(5) . ?
C30 C33 1.518(4) . ?
C32 C31 1.386(4) . ?

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
C26 S1 C23 93.47(19) . . ?
C1 N1 C7 112.22(19) . . ?
C1 N1 C27 123.81(19) . . ?
C7 N1 C27 123.97(18) . . ?
O1 C1 N1 124.7(2) . . ?
O1 C1 C2 126.9(2) . . ?
N1 C1 C2 108.37(19) . . ?
C1 C2 C3 114.34(19) . . ?
C1 C2 C6 105.29(18) . . ?
C6 C2 C3 108.46(18) . . ?
C2 C3 C4 104.42(18) . . ?
C8 C3 C2 112.17(19) . . ?
C8 C3 C4 113.72(19) . . ?
C3 C4 C5 101.38(17) . . ?
C15 C4 C3 113.65(19) . . ?
C15 C4 C5 112.49(19) . . ?
C15 C4 C22 103.22(19) . . ?
C22 C4 C3 116.0(2) . . ?
C22 C4 C5 110.39(18) . . ?
C6 C5 C4 102.77(17) . . ?
C23 C5 C4 116.82(19) . . ?
C23 C5 C6 115.2(2) . . ?
C2 C6 C5 104.92(18) . . ?
C7 C6 C2 105.03(18) . . ?
C7 C6 C5 113.44(19) . . ?
O2 C7 N1 124.5(2) . . ?
O2 C7 C6 127.3(2) . . ?
N1 C7 C6 108.22(18) . . ?
O3 C8 C3 121.4(2) . . ?
O3 C8 C9 120.4(2) . . ?
C9 C8 C3 118.2(2) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C14 119.5(3) . . ?
C14 C9 C8 122.0(2) . . ?
C9 C10 C11 119.2(3) . . ?
C12 C11 C10 119.9(3) . . ?
C13 C12 C11 121.1(3) . . ?
C12 C13 C14 119.7(4) . . ?
C13 C14 C9 120.5(3) . . ?
O4 C15 C4 125.8(2) . . ?
O4 C15 C16 126.0(2) . . ?
C16 C15 C4 108.2(2) . . ?
C17 C16 C15 128.6(2) . . ?
C17 C16 C21 121.3(2) . . ?
C21 C16 C15 110.1(2) . . ?
C18 C17 C16 117.2(3) . . ?
C19 C18 C17 121.3(3) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C20 C21 117.2(3) . . ?
C16 C21 C22 110.0(2) . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 C22 129.1(2) . . ?
O5 C22 C4 124.8(2) . . ?
O5 C22 C21 126.9(2) . . ?
C21 C22 C4 108.3(2) . . ?
C5 C23 S1 120.8(2) . . ?
C24 C23 S1 110.87(19) . . ?
C24 C23 C5 128.3(2) . . ?
C25 C24 C23 106.7(3) . . ?
C26 C25 C24 115.3(3) . . ?
C25 C26 S1 113.6(3) . . ?
C28 C27 N1 119.9(2) . . ?
C32 C27 N1 120.2(2) . . ?
C32 C27 C28 119.9(2) . . ?
C29 C28 C27 119.7(3) . . ?
C28 C29 C30 121.0(3) . . ?
C29 C30 C33 120.4(3) . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 C33 121.2(3) . . ?
C30 C31 C32 121.3(3) . . ?
C27 C32 C31 119.8(3) . . ?

_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_pd652
_database_code_depnum_ccdc_archive 'CCDC 2266707'
loop_
_audit_author_name
_audit_author_address
'POOJA DAHIYA'
;IIT Roorkee
India
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_chemical_formula_moiety         'C32 H26 Br N3 O4, C32 H24 Br N3 O4'
_chemical_formula_sum            'C64 H50 Br2 N6 O8'
_chemical_formula_weight         1190.953
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.80(14)
_cell_length_b                   12.93(15)
_cell_length_c                   18.3(2)
_cell_angle_alpha                101.19(14)
_cell_angle_beta                 94.84(15)
_cell_angle_gamma                107.4(2)
_cell_volume                     2809(57)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      15.11
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2450
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1757 before and 0.1072 after correction.
The Ratio of minimum to maximum transmission is 0.3286.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             1219.948
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.088
_diffrn_reflns_av_R_equivalents  0.4918
_diffrn_reflns_av_unetI/netI     0.4572
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81261
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        24.9990
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3109
_reflns_number_total             9881
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.9933
_refine_diff_density_min         -1.0156
_refine_diff_density_rms         0.2063
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.0125
_refine_ls_extinction_coef       0.0044
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2491
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.0067
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2825
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br1 Br 0.27133(13) 0.24820(10) 0.38299(9) 0.1445(8) Uani 1.000000 .
O1 O 0.6367(5) 0.2327(4) 0.3296(4) 0.0623(18) Uani 1.000000 .
O2 O 0.7257(5) 0.4481(4) 0.3493(3) 0.0654(18) Uani 1.000000 .
H005 H 0.705(6) 0.3799(5) 0.337(3) 0.098(3) Uiso 1.000000 GR
O3 O 0.6899(5) 0.3651(6) 0.0751(4) 0.078(2) Uani 1.000000 .
O4 O 0.4935(5) -0.0264(5) 0.1224(4) 0.078(2) Uani 1.000000 .
N1 N 0.6381(7) 0.6302(6) 0.2454(5) 0.063(2) Uani 1.000000 .
N2 N 0.6958(7) 0.6015(5) 0.3048(5) 0.057(2) Uani 1.000000 .
N3 N 0.5587(5) 0.0843(5) 0.2380(4) 0.0499(19) Uani 1.000000 .
C1 C 0.7331(8) 0.4349(8) 0.0289(7) 0.080(3) Uani 1.000000 .
H01n H 0.7707(8) 0.5108(8) 0.0455(7) 0.095(4) Uiso 1.000000 R
C2 C 0.7147(9) 0.3818(10) -0.0388(7) 0.083(3) Uani 1.000000 .
H01S H 0.7339(9) 0.4093(10) -0.0807(7) 0.099(4) Uiso 1.000000 R
C3 C 0.6593(8) 0.2730(8) -0.0363(6) 0.071(3) Uani 1.000000 .
H017 H 0.6367(8) 0.2133(8) -0.0780(6) 0.086(4) Uiso 1.000000 R
C4 C 0.6431(7) 0.2650(7) 0.0314(7) 0.062(3) Uani 1.000000 .
C5 C 0.5951(7) 0.1725(7) 0.0652(6) 0.058(3) Uani 1.000000 .
H00X H 0.5664(7) 0.1041(7) 0.0309(6) 0.069(3) Uiso 1.000000 R
C6 C 0.7758(8) 0.6836(7) 0.3587(6) 0.056(3) Uani 1.000000 .
C7 C 0.5039(8) 0.5369(7) 0.1283(6) 0.085(3) Uani 1.000000 .
H01p H 0.494(4) 0.6084(19) 0.1332(16) 0.128(5) Uiso 1.000000 GR
H01q H 0.541(3) 0.523(5) 0.0858(8) 0.128(5) Uiso 1.000000 GR
H01z H 0.433(2) 0.480(4) 0.121(2) 0.128(5) Uiso 1.000000 GR
C8 C 0.5759(8) 0.5355(7) 0.2016(6) 0.056(3) Uani 1.000000 .
C9 C 0.5937(7) 0.4457(6) 0.2325(6) 0.052(2) Uani 1.000000 .
C10 C 0.6728(8) 0.4898(6) 0.2977(6) 0.053(3) Uani 1.000000 .
C11 C 0.5402(7) 0.3306(6) 0.1927(5) 0.059(3) Uani 1.000000 .
H00Z H 0.5308(7) 0.3320(6) 0.1393(5) 0.071(3) Uiso 1.000000 R
C12 C 0.4268(7) 0.2696(6) 0.2074(6) 0.054(3) Uani 1.000000 .
C13 C 0.4055(8) 0.2843(6) 0.2773(6) 0.063(3) Uani 1.000000 .
H018 H 0.4582(8) 0.3328(6) 0.3170(6) 0.076(3) Uiso 1.000000 R
C14 C 0.3041(9) 0.2260(7) 0.2884(6) 0.074(3) Uani 1.000000 .
C15 C 0.2228(9) 0.1552(8) 0.2326(8) 0.089(4) Uani 1.000000 .
H022 H 0.1535(9) 0.1182(8) 0.2431(8) 0.106(4) Uiso 1.000000 R
C16 C 0.2451(10) 0.1410(8) 0.1638(7) 0.091(4) Uani 1.000000 .
H01U H 0.1922(10) 0.0926(8) 0.1243(7) 0.109(4) Uiso 1.000000 R
C17 C 0.3460(9) 0.1976(7) 0.1512(6) 0.071(3) Uani 1.000000 .
H01l H 0.3615(9) 0.1872(7) 0.1022(6) 0.086(4) Uiso 1.000000 R
C18 C 0.6198(7) 0.2579(6) 0.2006(5) 0.052(2) Uani 1.000000 .
H00W H 0.6973(7) 0.3023(6) 0.2030(5) 0.063(3) Uiso 1.000000 R
C19 C 0.6069(7) 0.1937(7) 0.2623(6) 0.052(2) Uani 1.000000 .
C20 C 0.5387(7) 0.0638(7) 0.1586(6) 0.056(3) Uani 1.000000 .
C21 C 0.5847(7) 0.1676(7) 0.1353(6) 0.054(2) Uani 1.000000 .
C22 C 0.8191(8) 0.7849(7) 0.3380(6) 0.066(3) Uani 1.000000 .
H01k H 0.7960(8) 0.7957(7) 0.2914(6) 0.080(3) Uiso 1.000000 R
C23 C 0.8978(8) 0.8673(7) 0.3908(7) 0.076(3) Uani 1.000000 .
H027 H 0.9277(8) 0.9365(7) 0.3800(7) 0.091(4) Uiso 1.000000 R
C24 C 0.9352(9) 0.8509(7) 0.4612(6) 0.074(3) Uani 1.000000 .
H024 H 0.9894(9) 0.9091(7) 0.4949(6) 0.089(4) Uiso 1.000000 R
C25 C 0.8928(8) 0.7502(7) 0.4812(6) 0.067(3) Uani 1.000000 .
H01o H 0.9177(8) 0.7396(7) 0.5275(6) 0.080(3) Uiso 1.000000 R
C26 C 0.8115(8) 0.6653(7) 0.4291(6) 0.063(3) Uani 1.000000 .
H01i H 0.7806(8) 0.5966(7) 0.4405(6) 0.076(3) Uiso 1.000000 R
C27 C 0.5330(7) 0.0007(6) 0.2823(6) 0.058(3) Uani 1.000000 .
C28 C 0.4809(7) 0.0163(7) 0.3382(6) 0.065(3) Uani 1.000000 .
H010 H 0.4587(7) 0.0791(7) 0.3487(6) 0.078(3) Uiso 1.000000 R
C29 C 0.4572(8) -0.0625(9) 0.3840(6) 0.076(3) Uani 1.000000 .
H01Y H 0.4218(8) -0.0470(9) 0.4251(6) 0.091(4) Uiso 1.000000 R
C30 C 0.4818(9) -0.1560(9) 0.3723(7) 0.090(4) Uani 1.000000 .
H026 H 0.4627(9) -0.2071(9) 0.4023(7) 0.109(4) Uiso 1.000000 R
C31 C 0.5351(9) -0.1712(8) 0.3155(8) 0.088(4) Uani 1.000000 .
H01W H 0.5553(9) -0.2351(8) 0.3040(8) 0.105(4) Uiso 1.000000 R
C32 C 0.5621(8) -0.0918(7) 0.2719(6) 0.073(3) Uani 1.000000 .
H01h H 0.6027(8) -0.1041(7) 0.2332(6) 0.088(4) Uiso 1.000000 R


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 C14 1.81(2) . ?
O1 C19 1.219(17) . ?
O2 H005 0.8200 . ?
O2 C10 1.397(14) . ?
O3 C1 1.385(15) . ?
O3 C4 1.316(15) . ?
O4 C20 1.170(14) . ?
N1 C8 1.307(14) . ?
N2 N1 1.432(15) . ?
N2 C6 1.388(15) . ?
N2 C10 1.362(19) . ?
N3 C19 1.331(17) . ?
N3 C20 1.42(2) . ?
N3 C27 1.452(16) . ?
C1 H01n 0.9300 . ?
C1 C2 1.261(18) . ?
C2 H01S 0.9300 . ?
C3 C2 1.385(19) . ?
C3 H017 0.9300 . ?
C4 C3 1.295(19) . ?
C5 C4 1.451(17) . ?
C5 H00X 0.9300 . ?
C6 C22 1.401(17) . ?
C6 C26 1.419(19) . ?
C7 H01p 0.9600 . ?
C7 H01q 0.9600 . ?
C7 H01z 0.9600 . ?
C8 C7 1.570(19) . ?
C9 C8 1.454(17) . ?
C9 C11 1.450(17) . ?
C10 C9 1.403(17) . ?
C11 H00Z 0.9800 . ?
C12 C11 1.506(18) . ?
C12 C13 1.322(19) . ?
C12 C17 1.368(16) . ?
C13 H018 0.9300 . ?
C13 C14 1.348(17) . ?
C14 C15 1.362(17) . ?
C15 H022 0.9300 . ?
C16 C15 1.31(2) . ?
C16 H01U 0.9300 . ?
C17 C16 1.345(18) . ?
C17 H01l 0.9300 . ?
C18 C11 1.595(16) . ?
C18 H00W 0.9800 . ?
C19 C18 1.518(18) . ?
C21 C5 1.31(2) . ?
C21 C18 1.433(16) . ?
C21 C20 1.458(18) . ?
C22 H01k 0.9300 . ?
C22 C23 1.373(16) . ?
C23 H027 0.9300 . ?
C24 C23 1.415(19) . ?
C24 H024 0.9300 . ?
C25 C24 1.387(18) . ?
C25 H01o 0.9300 . ?
C26 C25 1.395(15) . ?
C26 H01i 0.9300 . ?
C27 C28 1.285(16) . ?
C27 C32 1.340(17) . ?
C28 H010 0.9300 . ?
C28 C29 1.424(17) . ?
C29 H01Y 0.9300 . ?
C29 C30 1.322(18) . ?
C30 H026 0.9300 . ?
C31 C30 1.307(18) . ?
C31 H01W 0.9300 . ?
C32 C31 1.403(17) . ?
C32 H01h 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
C10 O2 H005 109.5 . . ?
C1 O3 C4 106.7(8) . . ?
C8 N1 N2 105.5(7) . . ?
C6 N2 N1 120.4(7) . . ?
C6 N2 C10 125.1(9) . . ?
C10 N2 N1 114.1(8) . . ?
C20 N3 C19 105.9(8) . . ?
C20 N3 C27 125.9(7) . . ?
C27 N3 C19 128.2(8) . . ?
H01n C1 O3 124.6(6) . . ?
C2 C1 O3 110.9(9) . . ?
C2 C1 H01n 124.6(8) . . ?
C1 C2 C3 104.2(10) . . ?
H01S C2 C1 127.9(8) . . ?
H01S C2 C3 127.9(7) . . ?
C2 C3 H017 124.3(7) . . ?
C2 C3 C4 111.4(9) . . ?
H017 C3 C4 124.3(6) . . ?
C3 C4 O3 106.7(9) . . ?
C3 C4 C5 133.9(9) . . ?
C5 C4 O3 119.1(10) . . ?
C4 C5 H00X 114.0(5) . . ?
C4 C5 C21 131.9(8) . . ?
H00X C5 C21 114.0(5) . . ?
C22 C6 N2 115.0(9) . . ?
C22 C6 C26 122.8(9) . . ?
C26 C6 N2 122.2(8) . . ?
H01p C7 C8 109.5 . . ?
H01q C7 H01p 109.5 . . ?
H01q C7 C8 109.5 . . ?
H01z C7 H01p 109.5 . . ?
H01z C7 H01q 109.5 . . ?
H01z C7 C8 109.5 . . ?
C7 C8 N1 118.9(8) . . ?
C7 C8 C9 132.7(8) . . ?
C9 C8 N1 108.4(9) . . ?
C8 C9 C10 109.9(7) . . ?
C8 C9 C11 120.5(9) . . ?
C11 C9 C10 129.4(8) . . ?
N2 C10 O2 121.2(9) . . ?
C9 C10 O2 136.7(7) . . ?
C9 C10 N2 102.1(8) . . ?
C9 C11 C12 119.0(7) . . ?
H00Z C11 C9 105.4(6) . . ?
H00Z C11 C12 105.4(6) . . ?
H00Z C11 C18 105.4(4) . . ?
C18 C11 C9 111.2(7) . . ?
C18 C11 C12 109.4(7) . . ?
C13 C12 C11 118.8(9) . . ?
C17 C12 C11 122.3(9) . . ?
C17 C12 C13 118.9(9) . . ?
H018 C13 C12 121.5(6) . . ?
C14 C13 C12 117.0(9) . . ?
C14 C13 H018 121.5(7) . . ?
C13 C14 Br1 117.8(9) . . ?
C15 C14 Br1 117.8(8) . . ?
C15 C14 C13 124.4(10) . . ?
H022 C15 C14 121.0(7) . . ?
H022 C15 C16 121.0(7) . . ?
C16 C15 C14 118.0(10) . . ?
C15 C16 H01U 120.6(7) . . ?
C15 C16 C17 118.8(11) . . ?
H01U C16 C17 120.6(7) . . ?
C16 C17 C12 122.9(10) . . ?
C16 C17 H01l 118.6(7) . . ?
H01l C17 C12 118.6(6) . . ?
C11 C18 H00W 110.9(4) . . ?
C11 C18 C19 117.5(7) . . ?
C11 C18 C21 105.7(7) . . ?
H00W C18 C19 110.9(5) . . ?
H00W C18 C21 110.9(5) . . ?
C21 C18 C19 100.3(7) . . ?
N3 C19 O1 118.8(9) . . ?
C18 C19 O1 126.5(8) . . ?
C18 C19 N3 114.7(9) . . ?
N3 C20 O4 120.5(9) . . ?
C21 C20 O4 130.1(10) . . ?
C21 C20 N3 109.4(8) . . ?
C5 C21 C18 127.5(8) . . ?
C5 C21 C20 123.5(8) . . ?
C18 C21 C20 108.9(8) . . ?
H01k C22 C6 122.1(6) . . ?
C23 C22 C6 115.8(10) . . ?
C23 C22 H01k 122.1(6) . . ?
H027 C23 C22 118.8(6) . . ?
H027 C23 C24 118.8(6) . . ?
C24 C23 C22 122.4(9) . . ?
C23 C24 H024 119.2(6) . . ?
C23 C24 C25 121.6(9) . . ?
H024 C24 C25 119.2(6) . . ?
C24 C25 H01o 121.3(6) . . ?
C24 C25 C26 117.3(9) . . ?
H01o C25 C26 121.3(6) . . ?
C25 C26 C6 120.0(9) . . ?
C25 C26 H01i 120.0(6) . . ?
H01i C26 C6 120.0(5) . . ?
C28 C27 N3 118.6(8) . . ?
C32 C27 N3 125.8(9) . . ?
C32 C27 C28 115.6(9) . . ?
H010 C28 C27 120.0(6) . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H010 120.0(6) . . ?
H01Y C29 C28 117.7(6) . . ?
C30 C29 C28 124.7(10) . . ?
C30 C29 H01Y 117.7(7) . . ?
C29 C30 C31 114.9(10) . . ?
H026 C30 C29 122.6(7) . . ?
H026 C30 C31 122.6(7) . . ?
C30 C31 H01W 119.7(7) . . ?
C30 C31 C32 120.5(9) . . ?
H01W C31 C32 119.7(6) . . ?
C31 C32 C27 124.2(9) . . ?
C31 C32 H01h 117.9(6) . . ?
H01h C32 C27 117.9(6) . . ?

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 C14 C13 C12 -177.9(7) . . . . ?
Br1 C14 C15 C16 178.3(8) . . . . ?
O1 C19 N3 C20 -177.2(8) . . . . ?
O1 C19 N3 C27 1.5(11) . . . . ?
O1 C19 C18 C11 -73.8(10) . . . . ?
O1 C19 C18 C21 172.3(10) . . . . ?
O2 C10 N2 N1 177.3(7) . . . . ?
O2 C10 N2 C6 4.1(10) . . . . ?
O2 C10 C9 C8 -177.4(10) . . . . ?
O2 C10 C9 C11 -3.1(13) . . . . ?
O3 C1 C2 C3 -1.1(9) . . . . ?
O3 C4 C3 C2 -2.3(8) . . . . ?
O3 C4 C5 C21 2.6(11) . . . . ?
O4 C20 N3 C19 -177.8(8) . . . . ?
O4 C20 N3 C27 3.5(10) . . . . ?
O4 C20 C21 C5 -9.7(11) . . . . ?
O4 C20 C21 C18 173.1(10) . . . . ?
N1 C8 C9 C10 -1.2(8) . . . . ?
N1 C8 C9 C11 -176.1(6) . . . . ?
N2 N1 C8 C7 -177.8(6) . . . . ?
N2 N1 C8 C9 -0.2(7) . . . . ?
N2 C6 C22 C23 179.5(7) . . . . ?
N2 C6 C26 C25 179.5(8) . . . . ?
N2 C10 C9 C8 2.0(7) . . . . ?
N2 C10 C9 C11 176.4(6) . . . . ?
N3 C19 C18 C11 106.7(7) . . . . ?
N3 C19 C18 C21 -7.2(7) . . . . ?
N3 C20 C21 C5 168.6(7) . . . . ?
N3 C20 C21 C18 -8.5(7) . . . . ?
N3 C27 C28 C29 -178.3(8) . . . . ?
N3 C27 C32 C31 -179.6(9) . . . . ?
C4 C3 C2 C1 2.2(10) . . . . ?
C5 C4 C3 C2 -176.7(12) . . . . ?
C6 C22 C23 C24 1.3(10) . . . . ?
C6 C26 C25 C24 0.5(9) . . . . ?
C10 C9 C8 C7 175.9(7) . . . . ?
C10 C9 C11 C12 97.5(10) . . . . ?
C10 C9 C11 C18 -31.1(10) . . . . ?
C12 C11 C9 C8 -88.7(9) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C12 C17 C16 C15 0.1(10) . . . . ?
C13 C14 C15 C16 1.5(12) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C19 C18 C11 C9 95.6(8) . . . . ?
C19 C18 C11 C12 -37.9(8) . . . . ?
C19 C18 C21 C5 -168.1(6) . . . . ?
C19 C18 C21 C20 8.9(7) . . . . ?
C21 C5 C4 C3 176.4(11) . . . . ?
C21 C18 C11 C9 -153.6(7) . . . . ?
C21 C18 C11 C12 72.9(8) . . . . ?
C22 C23 C24 C25 -0.8(11) . . . . ?
C26 C25 C24 C23 -0.2(10) . . . . ?
C27 C28 C29 C30 -2.4(12) . . . . ?
C27 C32 C31 C30 -2.6(12) . . . . ?
C28 C29 C30 C31 2.5(12) . . . . ?
C32 C31 C30 C29 -0.1(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.027 -0.027 0.282 9.1 0.4 ?
2 -0.027 0.027 0.718 9.1 0.4 ?
3 0.500 0.500 0.500 202.7 65.6 ?



_olex2_submission_special_instructions 'No special instructions were received'
