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

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

data_24018_avm426f1_b
_audit_block_doi                 10.5517/ccdc.csd.cc2kygtt
_database_code_depnum_ccdc_archive 'CCDC 2381817'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-c2lmk 2024
loop_
_audit_author_name
_audit_author_address
'Manuel Plaza Martinez'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H28 Br N O4'
_chemical_formula_sum            'C25 H28 Br N O4'
_chemical_formula_weight         486.39
_audit_creation_date             2024-07-08
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_cell_length_a                   9.6644(3)
_cell_length_b                   11.0309(5)
_cell_length_c                   11.8075(5)
_cell_angle_alpha                82.030(4)
_cell_angle_beta                 71.492(3)
_cell_angle_gamma                86.773(3)
_cell_volume                     1182.03(8)
_cell_formula_units_Z            2.00
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12228
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      69.3450
_cell_oxdiff_length_a            9.6644(3)
_cell_oxdiff_length_b            11.0309(5)
_cell_oxdiff_length_c            11.8075(5)
_cell_oxdiff_angle_alpha         82.030(4)
_cell_oxdiff_angle_beta          71.492(3)
_cell_oxdiff_angle_gamma         86.773(3)
_cell_oxdiff_volume              1182.03(8)
_cell_oxdiff_measurement_reflns_used 12228
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.146
_exptl_crystal_density_diffrn    1.367
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 3 -3 0.1545
-3 -5 2 0.0928
5 2 6 0.2276
-1 4 6 0.1349
-1 6 -3 0.0843
3 5 -2 0.0928
1 -5 -5 0.0990
-5 -3 -5 0.1020
-1 -5 4 0.0496
6 -1 2 0.1886
1 5 -4 0.0968
0 5 -5 0.0951
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9949 3.0008 -3.0009 -0.3345 0.0492 1.0233
-3.0098 -4.9974 1.9890 0.8790 -0.2383 0.3566
4.9982 1.9972 6.0030 0.1703 0.6818 -0.6933
-1.0012 3.9981 5.9985 0.2528 0.9153 0.3278
-0.9892 5.9982 -2.9916 -0.8931 0.2728 0.3058
3.0098 4.9974 -1.9890 -0.8790 0.2383 -0.3566
0.9988 -4.9978 -5.0005 -0.0438 -0.9137 -0.3476
-5.0006 -2.9969 -5.0051 0.0387 -0.6801 0.6735
-1.0112 -4.9982 3.9896 0.9895 -0.0738 0.0528
5.9986 -1.0014 2.0041 0.0205 0.0387 -0.9749
1.0112 4.9982 -3.9896 -0.9895 0.0738 -0.0528
0.0119 4.9985 -4.9899 -1.0448 -0.0085 0.0990
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.664
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.2640
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0488645000
_diffrn_orient_matrix_UB_12      -0.1050717000
_diffrn_orient_matrix_UB_13      0.1040120000
_diffrn_orient_matrix_UB_21      -0.0091250000
_diffrn_orient_matrix_UB_22      0.0895550000
_diffrn_orient_matrix_UB_23      0.0913839000
_diffrn_orient_matrix_UB_31      -0.1605965000
_diffrn_orient_matrix_UB_32      0.0288116000
_diffrn_orient_matrix_UB_33      0.0086343000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 113.60   1.20    1.50    --   43.60  57.00 -90.00   78
  2  ω     20.00 113.60   1.20    1.50    --   43.60  57.00-180.00   78
  3  ω    -20.00  83.20   1.20    1.50    --   43.60 -99.00  60.00   86
  4  ω     13.00 109.00   1.20    6.00    --   94.50 -94.00-150.00   80
  5  ω     25.00 118.60   1.20    6.00    --   94.50 -45.00-150.00   78
  6  ω     22.00 126.40   1.20    6.00    --   94.50 -77.00 120.00   87
  7  ω     22.00 126.40   1.20    6.00    --   94.50 -77.00   0.00   87
  8  ω     23.00 121.40   1.20    6.00    --   94.50 -30.00 -30.00   82
  9  ω     13.00 109.00   1.20    6.00    --   94.50 -94.00 -60.00   80
 10  ω     23.00 121.40   1.20    6.00    --   94.50 -30.00 120.00   82
 11  ω     75.00 168.60   1.20    6.00    --   94.50 125.00 -60.00   78
 12  ω     25.00 121.00   1.20    6.00    --   94.50 -61.00  90.00   80
 13  ω     22.00 126.40   1.20    6.00    --   94.50 -77.00-120.00   87
 14  ω     25.00 118.60   1.20    6.00    --   94.50 -45.00 -60.00   78
 15  ω     22.00 120.40   1.20    6.00    --   94.50-125.00  90.00   82
 16  ω     23.00 121.40   1.20    6.00    --   94.50 -30.00-120.00   82
 17  ω     68.00 164.00   1.20    6.00    --   94.50  61.00  90.00   80
 18  ω     13.00 109.00   1.20    6.00    --   94.50 -94.00-180.00   80
 19  ω     22.00 121.60   1.20    6.00    --   94.50-127.00-177.00   83
 20  ω     71.00 164.60   1.20    6.00    --   94.50  45.00 -90.00   78
 21  ω     13.00 109.00   1.20    6.00    --   94.50 -94.00 -30.00   80
 22  ω     13.00 109.00   1.20    6.00    --   94.50 -94.00  90.00   80
 23  ω     15.00 174.60   1.20    6.00    --   94.50   0.00 150.00  133
 24  ω     18.00  84.00   1.20    1.50    --   43.60  57.00  90.00   55
 25  ω     20.00 113.60   1.20    1.50    --   43.60  57.00  30.00   78
 26  ω     99.00 126.60   1.20    6.00    --   94.50 125.00 -90.00   23
 27  ω    143.00 167.00   1.20    6.00    --   94.50  77.00   0.00   20
;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic
_space_group_IT_number           2
_space_group_crystal_system      triclinic

_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_theta     68.13
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C25H28N1O4Br1




loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_diffrn_ambient_temperature      298(2)
_diffrn_reflns_number            21883
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.981
_diffrn_reflns_theta_max         69.533
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4416
_reflns_number_gt                3694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.1927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4416
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.16010(3) 0.56714(3) 0.06106(3) 0.10809(17) Uani 1 1 d . . . . .
O1 O 0.5664(2) 0.64618(19) 1.06401(18) 0.1000(6) Uani 1 1 d . . . . .
N1 N 0.5122(2) 0.7414(2) 1.02856(17) 0.0775(5) Uani 1 1 d . . . . .
C1 C 1.0014(2) 0.6420(2) 0.17053(18) 0.0722(5) Uani 1 1 d . . . . .
O2 O 0.4692(3) 0.8253(2) 1.08857(17) 0.1063(6) Uani 1 1 d . . . . .
C2 C 1.0187(3) 0.7550(3) 0.1989(2) 0.0826(6) Uani 1 1 d . . . . .
H2 H 1.106160 0.796330 0.162568 0.099 Uiso 1 1 calc R U . . .
O3 O 0.66706(17) 0.90520(13) 0.45418(16) 0.0781(4) Uani 1 1 d . . . . .
C3 C 0.9050(2) 0.8069(2) 0.2822(2) 0.0732(5) Uani 1 1 d . . . . .
H3 H 0.916033 0.883643 0.302095 0.088 Uiso 1 1 calc R U . . .
O4 O 0.53963(14) 0.73440(11) 0.47883(11) 0.0604(3) Uani 1 1 d . . . . .
C4 C 0.7745(2) 0.74573(17) 0.33660(16) 0.0575(4) Uani 1 1 d . . . . .
C5 C 0.7588(2) 0.63311(19) 0.3043(2) 0.0742(6) Uani 1 1 d . . . . .
H5 H 0.670878 0.592119 0.338936 0.089 Uiso 1 1 calc R U . . .
C6 C 0.8726(3) 0.5804(2) 0.2210(2) 0.0823(6) Uani 1 1 d . . . . .
H6 H 0.861741 0.504389 0.199455 0.099 Uiso 1 1 calc R U . . .
C7 C 0.6576(2) 0.80496(16) 0.42815(17) 0.0577(4) Uani 1 1 d . . . . .
C8 C 0.4189(2) 0.78651(16) 0.56968(17) 0.0569(4) Uani 1 1 d . . . . .
H8 H 0.404822 0.872848 0.541869 0.068 Uiso 1 1 calc R U . . .
C9 C 0.45571(18) 0.77664(16) 0.68558(17) 0.0549(4) Uani 1 1 d . . . . .
C10 C 0.4981(2) 0.66491(17) 0.73639(19) 0.0627(5) Uani 1 1 d . . . . .
H10 H 0.511572 0.597164 0.694933 0.075 Uiso 1 1 calc R U . . .
C11 C 0.5204(2) 0.65312(18) 0.8467(2) 0.0656(5) Uani 1 1 d . . . . .
H11 H 0.549407 0.578488 0.879975 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4987(2) 0.75441(18) 0.90697(18) 0.0614(4) Uani 1 1 d . . . . .
C13 C 0.4608(2) 0.86717(19) 0.8586(2) 0.0684(5) Uani 1 1 d . . . . .
H13 H 0.449011 0.934851 0.899934 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4408(2) 0.87715(17) 0.74703(19) 0.0648(5) Uani 1 1 d . . . . .
H14 H 0.416841 0.953022 0.712398 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2807(2) 0.71463(17) 0.58349(17) 0.0588(4) Uani 1 1 d . . . . .
H15 H 0.300648 0.628508 0.607719 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2337(2) 0.71955(19) 0.46820(19) 0.0685(5) Uani 1 1 d . . . . .
C17 C 0.0802(3) 0.6655(2) 0.5088(2) 0.0806(6) Uani 1 1 d . . . . .
H171 H 0.050383 0.662020 0.438198 0.097 Uiso 1 1 calc R U . . .
H172 H 0.083927 0.582327 0.547177 0.097 Uiso 1 1 calc R U . . .
C18 C -0.0336(3) 0.7373(3) 0.5950(3) 0.0973(8) Uani 1 1 d . . . . .
H181 H -0.058532 0.811524 0.550780 0.117 Uiso 1 1 calc R U . . .
H182 H -0.121193 0.688917 0.630611 0.117 Uiso 1 1 calc R U . . .
C19 C 0.0192(2) 0.7702(2) 0.6931(2) 0.0760(6) Uani 1 1 d . . . . .
C20 C 0.1580(2) 0.75748(19) 0.68707(19) 0.0655(5) Uani 1 1 d . . . . .
H20 H 0.182739 0.776543 0.752429 0.079 Uiso 1 1 calc R U . . .
C21 C -0.0968(3) 0.8169(3) 0.7975(3) 0.0937(8) Uani 1 1 d . . . . .
H211 H -0.151905 0.880941 0.765089 0.112 Uiso 1 1 calc R U . . .
H212 H -0.163537 0.750495 0.838023 0.112 Uiso 1 1 calc R U . . .
C22 C -0.0487(3) 0.8657(3) 0.8891(3) 0.0881(7) Uani 1 1 d . . . . .
H221 H 0.022327 0.929300 0.849528 0.106 Uiso 1 1 calc R U . . .
H222 H -0.000957 0.800648 0.927679 0.106 Uiso 1 1 calc R U . . .
C23 C -0.1749(3) 0.9185(4) 0.9855(3) 0.1100(10) Uani 1 1 d . . . . .
H231 H -0.232223 0.973451 0.947414 0.165 Uiso 1 1 calc R U . . .
H232 H -0.136485 0.962201 1.033623 0.165 Uiso 1 1 calc R U . . .
H233 H -0.234965 0.853112 1.035970 0.165 Uiso 1 1 calc R U . . .
C24 C 0.2350(3) 0.8497(2) 0.4052(3) 0.0883(7) Uani 1 1 d . . . . .
H241 H 0.333415 0.878649 0.374292 0.133 Uiso 1 1 calc R U . . .
H242 H 0.176749 0.901814 0.461498 0.133 Uiso 1 1 calc R U . . .
H243 H 0.195583 0.850753 0.339930 0.133 Uiso 1 1 calc R U . . .
C25 C 0.3320(3) 0.6375(3) 0.3790(3) 0.0978(8) Uani 1 1 d . . . . .
H251 H 0.287406 0.627207 0.318963 0.147 Uiso 1 1 calc R U . . .
H252 H 0.344437 0.558998 0.421418 0.147 Uiso 1 1 calc R U . . .
H253 H 0.425386 0.674995 0.340796 0.147 Uiso 1 1 calc R U . . .


_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 C1 1.898(2) . ?
O1 N1 1.228(3) . ?
N1 O2 1.218(3) . ?
N1 C12 1.469(3) . ?
C1 C2 1.367(4) . ?
C1 C6 1.370(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
O3 C7 1.204(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
O4 C7 1.342(2) . ?
O4 C8 1.464(2) . ?
C4 C5 1.379(3) . ?
C4 C7 1.486(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.508(3) . ?
C8 C15 1.543(3) . ?
C8 H8 0.9800 . ?
C9 C14 1.384(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.374(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.518(3) . ?
C15 C16 1.560(3) . ?
C15 H15 0.9800 . ?
C16 C24 1.522(3) . ?
C16 C17 1.535(3) . ?
C16 C25 1.537(3) . ?
C17 C18 1.512(4) . ?
C17 H171 0.9700 . ?
C17 H172 0.9700 . ?
C18 C19 1.498(3) . ?
C18 H181 0.9700 . ?
C18 H182 0.9700 . ?
C19 C20 1.321(3) . ?
C19 C21 1.509(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.479(4) . ?
C21 H211 0.9700 . ?
C21 H212 0.9700 . ?
C22 C23 1.531(4) . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C23 H231 0.9600 . ?
C23 H232 0.9600 . ?
C23 H233 0.9600 . ?
C24 H241 0.9600 . ?
C24 H242 0.9600 . ?
C24 H243 0.9600 . ?
C25 H251 0.9600 . ?
C25 H252 0.9600 . ?
C25 H253 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 N1 O1 123.6(2) . . ?
O2 N1 C12 118.4(2) . . ?
O1 N1 C12 118.01(19) . . ?
C2 C1 C6 121.5(2) . . ?
C2 C1 Br1 119.37(17) . . ?
C6 C1 Br1 119.11(18) . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C7 O4 C8 116.01(13) . . ?
C5 C4 C3 118.96(18) . . ?
C5 C4 C7 122.98(17) . . ?
C3 C4 C7 118.06(18) . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O3 C7 O4 123.46(17) . . ?
O3 C7 C4 123.98(18) . . ?
O4 C7 C4 112.56(15) . . ?
O4 C8 C9 108.90(14) . . ?
O4 C8 C15 107.15(14) . . ?
C9 C8 C15 112.42(15) . . ?
O4 C8 H8 109.4 . . ?
C9 C8 H8 109.4 . . ?
C15 C8 H8 109.4 . . ?
C14 C9 C10 118.47(18) . . ?
C14 C9 C8 120.62(16) . . ?
C10 C9 C8 120.82(15) . . ?
C11 C10 C9 121.10(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.46(18) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 122.29(19) . . ?
C13 C12 N1 118.57(18) . . ?
C11 C12 N1 119.12(19) . . ?
C12 C13 C14 118.19(17) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C13 C14 C9 121.40(18) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C8 107.97(15) . . ?
C20 C15 C16 111.29(16) . . ?
C8 C15 C16 116.19(16) . . ?
C20 C15 H15 107.0 . . ?
C8 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C24 C16 C17 111.1(2) . . ?
C24 C16 C25 109.3(2) . . ?
C17 C16 C25 106.32(19) . . ?
C24 C16 C15 111.62(17) . . ?
C17 C16 C15 106.73(17) . . ?
C25 C16 C15 111.64(19) . . ?
C18 C17 C16 113.89(19) . . ?
C18 C17 H171 108.8 . . ?
C16 C17 H171 108.8 . . ?
C18 C17 H172 108.8 . . ?
C16 C17 H172 108.8 . . ?
H171 C17 H172 107.7 . . ?
C19 C18 C17 111.9(2) . . ?
C19 C18 H181 109.2 . . ?
C17 C18 H181 109.2 . . ?
C19 C18 H182 109.2 . . ?
C17 C18 H182 109.2 . . ?
H181 C18 H182 107.9 . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 C21 123.3(2) . . ?
C18 C19 C21 115.4(2) . . ?
C19 C20 C15 126.07(19) . . ?
C19 C20 H20 117.0 . . ?
C15 C20 H20 117.0 . . ?
C22 C21 C19 117.7(2) . . ?
C22 C21 H211 107.9 . . ?
C19 C21 H211 107.9 . . ?
C22 C21 H212 107.9 . . ?
C19 C21 H212 107.9 . . ?
H211 C21 H212 107.2 . . ?
C21 C22 C23 112.8(2) . . ?
C21 C22 H221 109.0 . . ?
C23 C22 H221 109.0 . . ?
C21 C22 H222 109.0 . . ?
C23 C22 H222 109.0 . . ?
H221 C22 H222 107.8 . . ?
C22 C23 H231 109.5 . . ?
C22 C23 H232 109.5 . . ?
H231 C23 H232 109.5 . . ?
C22 C23 H233 109.5 . . ?
H231 C23 H233 109.5 . . ?
H232 C23 H233 109.5 . . ?
C16 C24 H241 109.5 . . ?
C16 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C16 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C16 C25 H251 109.5 . . ?
C16 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C16 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 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
C6 C1 C2 C3 1.4(4) . . . . ?
Br1 C1 C2 C3 -177.40(18) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C7 178.3(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C7 C4 C5 C6 -178.2(2) . . . . ?
C2 C1 C6 C5 -1.3(4) . . . . ?
Br1 C1 C6 C5 177.50(19) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C8 O4 C7 O3 0.2(3) . . . . ?
C8 O4 C7 C4 -179.63(15) . . . . ?
C5 C4 C7 O3 -177.0(2) . . . . ?
C3 C4 C7 O3 3.4(3) . . . . ?
C5 C4 C7 O4 2.9(3) . . . . ?
C3 C4 C7 O4 -176.74(18) . . . . ?
C7 O4 C8 C9 -77.14(19) . . . . ?
C7 O4 C8 C15 161.02(15) . . . . ?
O4 C8 C9 C14 130.73(17) . . . . ?
C15 C8 C9 C14 -110.69(19) . . . . ?
O4 C8 C9 C10 -52.6(2) . . . . ?
C15 C8 C9 C10 65.9(2) . . . . ?
C14 C9 C10 C11 2.0(3) . . . . ?
C8 C9 C10 C11 -174.67(18) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 -2.4(3) . . . . ?
C10 C11 C12 N1 175.84(18) . . . . ?
O2 N1 C12 C13 10.5(3) . . . . ?
O1 N1 C12 C13 -169.5(2) . . . . ?
O2 N1 C12 C11 -167.8(2) . . . . ?
O1 N1 C12 C11 12.2(3) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
N1 C12 C13 C14 -176.64(19) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C10 C9 C14 C13 -2.9(3) . . . . ?
C8 C9 C14 C13 173.85(19) . . . . ?
O4 C8 C15 C20 173.72(15) . . . . ?
C9 C8 C15 C20 54.1(2) . . . . ?
O4 C8 C15 C16 -60.5(2) . . . . ?
C9 C8 C15 C16 179.91(15) . . . . ?
C20 C15 C16 C24 77.1(2) . . . . ?
C8 C15 C16 C24 -47.0(2) . . . . ?
C20 C15 C16 C17 -44.5(2) . . . . ?
C8 C15 C16 C17 -168.59(17) . . . . ?
C20 C15 C16 C25 -160.3(2) . . . . ?
C8 C15 C16 C25 75.6(2) . . . . ?
C24 C16 C17 C18 -59.5(3) . . . . ?
C25 C16 C17 C18 -178.3(2) . . . . ?
C15 C16 C17 C18 62.4(3) . . . . ?
C16 C17 C18 C19 -46.1(3) . . . . ?
C17 C18 C19 C20 12.3(4) . . . . ?
C17 C18 C19 C21 -167.1(3) . . . . ?
C18 C19 C20 C15 2.5(4) . . . . ?
C21 C19 C20 C15 -178.2(2) . . . . ?
C8 C15 C20 C19 143.8(2) . . . . ?
C16 C15 C20 C19 15.2(3) . . . . ?
C20 C19 C21 C22 8.3(4) . . . . ?
C18 C19 C21 C22 -172.3(3) . . . . ?
C19 C21 C22 C23 175.9(3) . . . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.042



# start Validation Reply Form
_vrf_PLAT911_24018_avm426f1_b_a  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          9 Report
RESPONSE: Very low resolution reflections not reachable.
;
_vrf_PLAT913_24018_avm426f1_b_a  
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          8 Note  
RESPONSE: See _vrf_PLAT911_24018_avm426f1_b_a
;
# end Validation Reply Form
