# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
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data_exp_603
_database_code_depnum_ccdc_archive 'CCDC 2294407'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C34H28BrN3O2
_chemical_formula_moiety         'C34 H28 Br N3 O2'
_chemical_formula_sum            'C34 H28 Br N3 O2'
_chemical_formula_weight         590.50
_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      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                   9.6137(19)
_cell_length_b                   18.354(3)
_cell_length_c                   18.491(3)
_cell_angle_alpha                61.325(17)
_cell_angle_beta                 89.722(15)
_cell_angle_gamma                89.850(15)
_cell_volume                     2862.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7051
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.4440
_cell_measurement_theta_min      3.0370
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24030
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.723
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.80   0.30   40.00    --   29.89  54.00-180.00  626
  2  ω    -69.00  72.00   0.30   40.00    --   29.89  54.00 -30.00  470
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0178266000
_diffrn_orient_matrix_UB_12      0.0373430000
_diffrn_orient_matrix_UB_13      -0.0359184000
_diffrn_orient_matrix_UB_21      0.0458735000
_diffrn_orient_matrix_UB_22      0.0221728000
_diffrn_orient_matrix_UB_23      0.0114560000
_diffrn_orient_matrix_UB_31      0.0551060000
_diffrn_orient_matrix_UB_32      -0.0074756000
_diffrn_orient_matrix_UB_33      -0.0223166000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8340
_reflns_number_total             17050
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         17050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.2088
_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:
 C00P(H00P), C00Q(H00Q)
2.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013),
 C016(H016), C017(H017), C019(H019), C01A(H01A), C01D(H01D), C01F(H01F),
 C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021),
 C023(H023), C024(H024)
2.c Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C022(H02J,H02K,H02L), C025(H02D,H02E,H02F), C026(H02M,
 H02N,H02O), C027(H02G,H02H,H02I), C028(H02P,H02Q,H02R)
;
_atom_sites_solution_hydrogens   mixed
_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 0.41556(4) 0.33485(3) 0.54608(3) 0.08823(18) Uani 1 1 d . . . . .
Br02 Br 1.08452(4) 0.83475(3) 0.04620(3) 0.08827(17) Uani 1 1 d . . . . .
O003 O 0.5838(2) 0.88525(16) 0.34531(15) 0.0654(6) Uani 1 1 d . . . . .
O004 O 1.0227(2) 1.02322(16) 0.31681(14) 0.0647(6) Uani 1 1 d . . . . .
O005 O 0.4775(2) 0.52312(16) 0.81724(14) 0.0667(6) Uani 1 1 d . . . . .
O006 O 0.9162(2) 0.38508(16) 0.84496(14) 0.0651(6) Uani 1 1 d . . . . .
N007 N 0.7728(3) 0.95659(18) 0.34824(15) 0.0521(6) Uani 1 1 d . . . . .
N008 N 0.7275(3) 0.45661(18) 0.84788(15) 0.0510(6) Uani 1 1 d . . . . .
N009 N 0.6977(3) 0.94260(19) 0.49211(16) 0.0630(7) Uani 1 1 d . . . . .
N00A N 0.8030(3) 0.44233(19) 0.99202(16) 0.0628(7) Uani 1 1 d . . . . .
N00B N 0.4415(3) 0.5064(2) 0.70571(18) 0.0625(8) Uani 1 1 d . . . . .
N00C N 1.0592(3) 1.0063(2) 0.20598(18) 0.0608(8) Uani 1 1 d . . . . .
C00D C 0.7256(3) 0.40689(19) 0.65383(17) 0.0461(6) Uani 1 1 d . . . . .
C00E C 0.7789(3) 0.48925(18) 0.63994(16) 0.0440(6) Uani 1 1 d . . . . .
C00F C 0.9819(3) 1.00293(18) 0.26730(17) 0.0466(6) Uani 1 1 d . . . . .
C00G C 0.7508(3) 0.52062(17) 0.69425(16) 0.0415(6) Uani 1 1 d . . . . .
C00H C 0.7211(3) 0.98906(18) 0.14020(16) 0.0439(6) Uani 1 1 d . . . . .
C00I C 0.7752(3) 0.90693(19) 0.15356(17) 0.0457(6) Uani 1 1 d . . . . .
C00J C 0.7491(3) 1.02043(18) 0.19443(16) 0.0428(6) Uani 1 1 d . . . . .
C00K C 0.5176(3) 0.50275(18) 0.76749(17) 0.0463(6) Uani 1 1 d . . . . .
C00L C 0.7009(3) 1.10081(18) 0.17497(16) 0.0426(6) Uani 1 1 d . . . . .
C00M C 0.6163(3) 0.90429(19) 0.46255(18) 0.0503(7) Uani 1 1 d . . . . .
C00N C 0.7988(3) 0.60101(18) 0.67509(16) 0.0440(6) Uani 1 1 d . . . . .
C00O C 0.6172(3) 0.40604(19) 0.60409(18) 0.0509(7) Uani 1 1 d . . . . .
H00O H 0.578354 0.455737 0.564725 0.061 Uiso 1 1 calc R U . . .
C00P C 0.6656(3) 0.46732(18) 0.77266(16) 0.0439(6) Uani 1 1 d . . . . .
H00P H 0.655625 0.412080 0.777372 0.053 Uiso 1 1 calc R U . . .
C00Q C 0.8349(3) 0.96797(18) 0.27205(16) 0.0442(6) Uani 1 1 d . . . . .
H00Q H 0.845585 0.912765 0.276705 0.053 Uiso 1 1 calc R U . . .
C00R C 0.8830(3) 0.40438(19) 0.96263(18) 0.0502(7) Uani 1 1 d . . . . .
C00S C 0.8780(3) 0.64804(19) 0.60181(17) 0.0485(7) Uani 1 1 d . . . . .
C00T C 0.6554(3) 0.91365(19) 0.37958(18) 0.0493(7) Uani 1 1 d . . . . .
C00U C 0.8822(3) 0.90610(19) 0.10376(18) 0.0496(6) Uani 1 1 d . . . . .
H00U H 0.920166 0.955845 0.063765 0.060 Uiso 1 1 calc R U . . .
C00V C 0.8453(3) 0.41381(18) 0.87985(17) 0.0480(6) Uani 1 1 d . . . . .
C00W C 0.6219(3) 1.14817(19) 0.10203(18) 0.0473(6) Uani 1 1 d . . . . .
C00X C 0.9038(3) 0.6161(2) 0.54693(17) 0.0515(7) Uani 1 1 d . . . . .
C00Y C 0.6467(3) 1.0377(2) 0.06754(18) 0.0518(7) Uani 1 1 d . . . . .
H00Y H 0.630663 1.016372 0.031719 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.8525(3) 0.5374(2) 0.56745(18) 0.0535(7) Uani 1 1 d . . . . .
H00Z H 0.868127 0.516382 0.531287 0.064 Uiso 1 1 calc R U . . .
C010 C 0.5678(3) 0.3313(2) 0.61342(19) 0.0537(7) Uani 1 1 d . . . . .
C011 C 0.9342(3) 0.72757(19) 0.5831(2) 0.0570(8) Uani 1 1 d . . . . .
C012 C 0.7689(3) 0.6396(2) 0.72523(19) 0.0559(7) Uani 1 1 d . . . . .
H012 H 0.710910 0.612645 0.770910 0.067 Uiso 1 1 calc R U . . .
C013 C 0.8783(4) 0.7571(2) 0.1693(2) 0.0602(8) Uani 1 1 d . . . . .
H013 H 0.912282 0.707614 0.173724 0.072 Uiso 1 1 calc R U . . .
C014 C 0.5962(3) 1.1159(2) 0.04685(18) 0.0528(7) Uani 1 1 d . . . . .
C015 C 0.9327(3) 0.8317(2) 0.11326(19) 0.0538(7) Uani 1 1 d . . . . .
C016 C 0.7310(3) 1.1397(2) 0.22573(19) 0.0552(7) Uani 1 1 d . . . . .
H016 H 0.788571 1.112754 0.271315 0.066 Uiso 1 1 calc R U . . .
C017 C 0.6215(3) 0.2566(2) 0.6699(2) 0.0605(8) Uani 1 1 d . . . . .
H017 H 0.587297 0.207042 0.674915 0.073 Uiso 1 1 calc R U . . .
C018 C 0.5657(3) 1.22730(19) 0.0835(2) 0.0563(8) Uani 1 1 d . . . . .
C019 C 0.7797(4) 0.3310(2) 0.7119(2) 0.0643(9) Uani 1 1 d . . . . .
H019 H 0.851297 0.329755 0.746144 0.077 Uiso 1 1 calc R U . . .
C01A C 0.7202(4) 0.8312(2) 0.2117(2) 0.0661(9) Uani 1 1 d . . . . .
H01A H 0.648133 0.830274 0.245872 0.079 Uiso 1 1 calc R U . . .
C01B C 0.5886(4) 1.2592(2) 0.1388(2) 0.0646(9) Uani 1 1 d . . . . .
C01C C 0.9112(4) 0.7596(2) 0.6384(2) 0.0654(9) Uani 1 1 d . . . . .
C01D C 0.8232(4) 0.7140(2) 0.7074(2) 0.0637(9) Uani 1 1 d . . . . .
H01D H 0.801922 0.736482 0.741727 0.076 Uiso 1 1 calc R U . . .
C01E C 0.2989(3) 0.5392(3) 0.6825(2) 0.0627(9) Uani 1 1 d . . . . .
C01F C 0.6646(4) 0.9349(3) 0.5659(2) 0.0749(11) Uani 1 1 d . . . . .
H01F H 0.720817 0.960826 0.587572 0.090 Uiso 1 1 calc R U . . .
C01G C 1.0144(4) 0.7733(2) 0.5115(2) 0.0691(10) Uani 1 1 d . . . . .
C01H C 0.6764(4) 1.2142(2) 0.2076(2) 0.0642(9) Uani 1 1 d . . . . .
H01H H 0.697232 1.237014 0.241575 0.077 Uiso 1 1 calc R U . . .
C01I C 0.9814(4) 0.6658(3) 0.4726(2) 0.0712(10) Uani 1 1 d . . . . .
H01I H 0.996261 0.646173 0.435265 0.085 Uiso 1 1 calc R U . . .
C01J C 1.2007(3) 1.0391(3) 0.1829(2) 0.0631(9) Uani 1 1 d . . . . .
C01K C 0.5189(4) 1.1660(3) -0.0279(2) 0.0721(10) Uani 1 1 d . . . . .
H01K H 0.504847 1.146687 -0.065529 0.087 Uiso 1 1 calc R U . . .
C01L C 0.8355(4) 0.4351(3) 1.0659(2) 0.0753(10) Uani 1 1 d . . . . .
H01L H 0.779250 0.461310 1.087535 0.090 Uiso 1 1 calc R U . . .
C01M C 0.5514(5) 0.8906(3) 0.6109(2) 0.0815(12) Uani 1 1 d . . . . .
H01M H 0.530880 0.887336 0.661601 0.098 Uiso 1 1 calc R U . . .
C01N C 0.4857(4) 1.2733(2) 0.0120(2) 0.0683(9) Uani 1 1 d . . . . .
C01O C 1.0332(4) 0.7408(3) 0.4563(2) 0.0820(12) Uani 1 1 d . . . . .
H01O H 1.082380 0.771847 0.407512 0.098 Uiso 1 1 calc R U . . .
C01P C 0.7711(4) 0.7573(2) 0.2193(2) 0.0699(10) Uani 1 1 d . . . . .
H01P H 0.732791 0.707195 0.258498 0.084 Uiso 1 1 calc R U . . .
C01Q C 0.4667(4) 1.2408(3) -0.0434(2) 0.0829(12) Uani 1 1 d . . . . .
H01Q H 0.417096 1.271840 -0.091750 0.099 Uiso 1 1 calc R U . . .
C01R C 0.7284(4) 0.2571(2) 0.7194(2) 0.0708(10) Uani 1 1 d . . . . .
H01R H 0.766609 0.206982 0.758474 0.085 Uiso 1 1 calc R U . . .
C01S C 0.9487(5) 0.3904(3) 1.1107(2) 0.0852(12) Uani 1 1 d . . . . .
H01S H 0.968496 0.387018 1.161450 0.102 Uiso 1 1 calc R U . . .
C01T C 0.5013(4) 0.8576(3) 0.5043(2) 0.0778(11) Uani 1 1 d . . . . .
H01T H 0.447307 0.831258 0.482138 0.093 Uiso 1 1 calc R U . . .
C01U C 0.9989(4) 0.3579(3) 1.0037(2) 0.0770(11) Uani 1 1 d . . . . .
H01U H 1.053137 0.332056 0.980883 0.092 Uiso 1 1 calc R U . . .
C01V C 0.4694(5) 0.8513(3) 0.5801(3) 0.0939(14) Uani 1 1 d . . . . .
H01V H 0.392655 0.820654 0.609856 0.113 Uiso 1 1 calc R U . . .
C01W C 0.4242(4) 1.3491(3) -0.0028(3) 0.0911(14) Uani 1 1 d . . . . .
H01W H 0.370597 1.379348 -0.049651 0.109 Uiso 1 1 calc R U . . .
C01X C 1.0748(5) 0.8482(3) 0.4973(3) 0.0909(14) Uani 1 1 d . . . . .
H01X H 1.128039 0.878435 0.450095 0.109 Uiso 1 1 calc R U . . .
C01Y C 0.5241(5) 1.3346(2) 0.1224(3) 0.0861(12) Uani 1 1 d . . . . .
H01Y H 0.535472 1.355209 0.159114 0.103 Uiso 1 1 calc R U . . .
C01Z C 0.4450(5) 1.3780(3) 0.0534(4) 0.0992(15) Uani 1 1 d . . . . .
H01Z H 0.404201 1.427776 0.043909 0.119 Uiso 1 1 calc R U . . .
C020 C 0.1994(4) 0.4903(4) 0.7541(3) 0.1001(15) Uani 1 1 d . . . . .
H02A H 0.106007 0.509297 0.737387 0.150 Uiso 1 1 calc R U . . .
H02B H 0.224024 0.498603 0.799946 0.150 Uiso 1 1 calc R U . . .
H02C H 0.205684 0.432339 0.770179 0.150 Uiso 1 1 calc R U . . .
C021 C 0.9764(5) 0.8345(3) 0.6220(3) 0.0864(13) Uani 1 1 d . . . . .
H021 H 0.965227 0.855132 0.658834 0.104 Uiso 1 1 calc R U . . .
C022 C 1.2997(4) 0.9905(4) 0.2540(3) 0.1011(15) Uani 1 1 d . . . . .
H02J H 1.278251 1.001483 0.298637 0.152 Uiso 1 1 calc R U . . .
H02K H 1.393664 1.007218 0.235931 0.152 Uiso 1 1 calc R U . . .
H02L H 1.289708 0.932232 0.272297 0.152 Uiso 1 1 calc R U . . .
C023 C 1.0319(5) 0.3510(3) 1.0798(3) 0.0929(14) Uani 1 1 d . . . . .
H023 H 1.108667 0.320337 1.109124 0.111 Uiso 1 1 calc R U . . .
C024 C 1.0564(5) 0.8778(3) 0.5525(4) 0.0991(16) Uani 1 1 d . . . . .
H024 H 1.098334 0.927349 0.542611 0.119 Uiso 1 1 calc R U . . .
C025 C 0.2573(4) 0.5246(4) 0.6118(3) 0.119(2) Uani 1 1 d . . . . .
H02D H 0.288288 0.470557 0.622457 0.178 Uiso 1 1 calc R U . . .
H02E H 0.299176 0.566107 0.561701 0.178 Uiso 1 1 calc R U . . .
H02F H 0.157871 0.527720 0.606253 0.178 Uiso 1 1 calc R U . . .
C026 C 1.2422(4) 1.0246(5) 0.1110(3) 0.124(2) Uani 1 1 d . . . . .
H02M H 1.207572 0.971695 0.120646 0.186 Uiso 1 1 calc R U . . .
H02N H 1.341749 1.025358 0.106384 0.186 Uiso 1 1 calc R U . . .
H02O H 1.203412 1.067677 0.060916 0.186 Uiso 1 1 calc R U . . .
C027 C 0.2977(5) 0.6301(3) 0.6593(4) 0.122(2) Uani 1 1 d . . . . .
H02G H 0.203369 0.649217 0.653642 0.182 Uiso 1 1 calc R U . . .
H02H H 0.346214 0.661330 0.608009 0.182 Uiso 1 1 calc R U . . .
H02I H 0.342901 0.637404 0.701575 0.182 Uiso 1 1 calc R U . . .
C028 C 1.2023(5) 1.1298(3) 0.1582(4) 0.1158(18) Uani 1 1 d . . . . .
H02P H 1.140602 1.159188 0.112515 0.174 Uiso 1 1 calc R U . . .
H02Q H 1.294985 1.151086 0.142365 0.174 Uiso 1 1 calc R U . . .
H02R H 1.172342 1.137232 0.203825 0.174 Uiso 1 1 calc R U . . .
H007 H 0.810(3) 0.975(2) 0.373(2) 0.053(10) Uiso 1 1 d . . . . .
H008 H 0.689(3) 0.467(2) 0.8754(19) 0.046(9) Uiso 1 1 d . . . . .
H00C H 1.031(4) 0.986(2) 0.185(2) 0.056(11) Uiso 1 1 d . . . . .
H00B H 0.471(4) 0.490(3) 0.683(2) 0.075(14) Uiso 1 1 d . . . . .


_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 C010 1.907(3) . ?
Br02 C015 1.894(3) . ?
O003 C00T 1.213(4) . ?
O004 C00F 1.209(3) . ?
O005 C00K 1.209(3) . ?
O006 C00V 1.216(4) . ?
N007 C00Q 1.448(3) . ?
N007 C00T 1.338(4) . ?
N007 H007 0.77(3) . ?
N008 C00P 1.440(3) . ?
N008 C00V 1.344(4) . ?
N008 H008 0.73(3) . ?
N009 C00M 1.335(4) . ?
N009 C01F 1.339(4) . ?
N00A C00R 1.315(4) . ?
N00A C01L 1.346(4) . ?
N00B C00K 1.334(4) . ?
N00B C01E 1.476(4) . ?
N00B H00B 0.69(4) . ?
N00C C00F 1.329(4) . ?
N00C C01J 1.466(4) . ?
N00C H00C 0.70(3) . ?
C00D C00E 1.498(4) . ?
C00D C00O 1.398(4) . ?
C00D C019 1.389(4) . ?
C00E C00G 1.402(4) . ?
C00E C00Z 1.391(4) . ?
C00F C00Q 1.538(4) . ?
C00G C00N 1.420(4) . ?
C00G C00P 1.537(4) . ?
C00H C00I 1.497(4) . ?
C00H C00J 1.403(4) . ?
C00H C00Y 1.403(4) . ?
C00I C00U 1.383(4) . ?
C00I C01A 1.389(4) . ?
C00J C00L 1.417(4) . ?
C00J C00Q 1.533(4) . ?
C00K C00P 1.547(4) . ?
C00L C00W 1.426(4) . ?
C00L C016 1.456(4) . ?
C00M C00T 1.506(4) . ?
C00M C01T 1.383(4) . ?
C00N C00S 1.425(4) . ?
C00N C012 1.439(4) . ?
C00O H00O 0.9300 . ?
C00O C010 1.382(4) . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00R C00V 1.502(4) . ?
C00R C01U 1.389(4) . ?
C00S C00X 1.415(4) . ?
C00S C011 1.435(4) . ?
C00U H00U 0.9300 . ?
C00U C015 1.378(4) . ?
C00W C014 1.427(4) . ?
C00W C018 1.428(4) . ?
C00X C00Z 1.397(4) . ?
C00X C01I 1.437(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.384(4) . ?
C00Z H00Z 0.9300 . ?
C010 C017 1.366(5) . ?
C011 C01C 1.420(5) . ?
C011 C01G 1.406(5) . ?
C012 H012 0.9300 . ?
C012 C01D 1.347(5) . ?
C013 H013 0.9300 . ?
C013 C015 1.364(5) . ?
C013 C01P 1.383(5) . ?
C014 C01K 1.448(4) . ?
C016 H016 0.9300 . ?
C016 C01H 1.346(5) . ?
C017 H017 0.9300 . ?
C017 C01R 1.383(5) . ?
C018 C01B 1.419(5) . ?
C018 C01N 1.410(5) . ?
C019 H019 0.9300 . ?
C019 C01R 1.388(5) . ?
C01A H01A 0.9300 . ?
C01A C01P 1.384(5) . ?
C01B C01H 1.418(5) . ?
C01B C01Y 1.408(5) . ?
C01C C01D 1.418(5) . ?
C01C C021 1.406(5) . ?
C01D H01D 0.9300 . ?
C01E C020 1.524(5) . ?
C01E C025 1.513(5) . ?
C01E C027 1.509(6) . ?
C01F H01F 0.9300 . ?
C01F C01M 1.373(5) . ?
C01G C01O 1.419(6) . ?
C01G C01X 1.397(6) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01O 1.356(6) . ?
C01J C022 1.521(5) . ?
C01J C026 1.526(5) . ?
C01J C028 1.500(6) . ?
C01K H01K 0.9300 . ?
C01K C01Q 1.356(6) . ?
C01L H01L 0.9300 . ?
C01L C01S 1.377(6) . ?
C01M H01M 0.9300 . ?
C01M C01V 1.366(6) . ?
C01N C01Q 1.426(6) . ?
C01N C01W 1.410(6) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C023 1.371(6) . ?
C01T H01T 0.9300 . ?
C01T C01V 1.383(5) . ?
C01U H01U 0.9300 . ?
C01U C023 1.389(5) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.390(7) . ?
C01X H01X 0.9300 . ?
C01X C024 1.376(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C01Z 1.368(7) . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H021 0.9300 . ?
C021 C024 1.374(7) . ?
C022 H02J 0.9600 . ?
C022 H02K 0.9600 . ?
C022 H02L 0.9600 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C025 H02F 0.9600 . ?
C026 H02M 0.9600 . ?
C026 H02N 0.9600 . ?
C026 H02O 0.9600 . ?
C027 H02G 0.9600 . ?
C027 H02H 0.9600 . ?
C027 H02I 0.9600 . ?
C028 H02P 0.9600 . ?
C028 H02Q 0.9600 . ?
C028 H02R 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
C00Q N007 H007 119(2) . . ?
C00T N007 C00Q 123.1(3) . . ?
C00T N007 H007 118(2) . . ?
C00P N008 H008 121(3) . . ?
C00V N008 C00P 123.9(3) . . ?
C00V N008 H008 114(3) . . ?
C00M N009 C01F 117.5(3) . . ?
C00R N00A C01L 117.9(3) . . ?
C00K N00B C01E 127.4(3) . . ?
C00K N00B H00B 116(3) . . ?
C01E N00B H00B 116(3) . . ?
C00F N00C C01J 127.4(3) . . ?
C00F N00C H00C 115(3) . . ?
C01J N00C H00C 117(3) . . ?
C00O C00D C00E 118.3(3) . . ?
C019 C00D C00E 123.9(3) . . ?
C019 C00D C00O 117.8(3) . . ?
C00G C00E C00D 122.7(2) . . ?
C00Z C00E C00D 117.5(2) . . ?
C00Z C00E C00G 119.8(3) . . ?
O004 C00F N00C 124.0(3) . . ?
O004 C00F C00Q 122.0(2) . . ?
N00C C00F C00Q 114.0(3) . . ?
C00E C00G C00N 119.6(3) . . ?
C00E C00G C00P 118.8(2) . . ?
C00N C00G C00P 121.6(2) . . ?
C00J C00H C00I 122.7(2) . . ?
C00J C00H C00Y 119.7(3) . . ?
C00Y C00H C00I 117.5(2) . . ?
C00U C00I C00H 118.5(3) . . ?
C00U C00I C01A 118.0(3) . . ?
C01A C00I C00H 123.4(3) . . ?
C00H C00J C00L 119.3(3) . . ?
C00H C00J C00Q 119.1(3) . . ?
C00L C00J C00Q 121.6(2) . . ?
O005 C00K N00B 124.8(3) . . ?
O005 C00K C00P 121.1(2) . . ?
N00B C00K C00P 114.0(2) . . ?
C00J C00L C00W 120.1(3) . . ?
C00J C00L C016 122.9(3) . . ?
C00W C00L C016 117.0(3) . . ?
N009 C00M C00T 116.6(3) . . ?
N009 C00M C01T 123.3(3) . . ?
C01T C00M C00T 120.1(3) . . ?
C00G C00N C00S 119.6(3) . . ?
C00G C00N C012 123.3(3) . . ?
C00S C00N C012 117.1(3) . . ?
C00D C00O H00O 120.0 . . ?
C010 C00O C00D 120.0(3) . . ?
C010 C00O H00O 120.0 . . ?
N008 C00P C00G 114.9(2) . . ?
N008 C00P C00K 107.6(2) . . ?
N008 C00P H00P 107.5 . . ?
C00G C00P C00K 111.7(2) . . ?
C00G C00P H00P 107.5 . . ?
C00K C00P H00P 107.5 . . ?
N007 C00Q C00F 107.0(2) . . ?
N007 C00Q C00J 115.0(2) . . ?
N007 C00Q H00Q 107.2 . . ?
C00F C00Q H00Q 107.2 . . ?
C00J C00Q C00F 112.8(2) . . ?
C00J C00Q H00Q 107.2 . . ?
N00A C00R C00V 117.0(3) . . ?
N00A C00R C01U 123.3(3) . . ?
C01U C00R C00V 119.7(3) . . ?
C00N C00S C011 120.8(3) . . ?
C00X C00S C00N 120.2(3) . . ?
C00X C00S C011 119.0(3) . . ?
O003 C00T N007 124.5(3) . . ?
O003 C00T C00M 121.7(3) . . ?
N007 C00T C00M 113.8(3) . . ?
C00I C00U H00U 119.9 . . ?
C015 C00U C00I 120.1(3) . . ?
C015 C00U H00U 119.9 . . ?
O006 C00V N008 123.2(3) . . ?
O006 C00V C00R 122.5(3) . . ?
N008 C00V C00R 114.4(3) . . ?
C00L C00W C014 119.8(3) . . ?
C00L C00W C018 121.1(3) . . ?
C014 C00W C018 119.0(3) . . ?
C00S C00X C01I 118.9(3) . . ?
C00Z C00X C00S 118.4(3) . . ?
C00Z C00X C01I 122.8(3) . . ?
C00H C00Y H00Y 118.6 . . ?
C014 C00Y C00H 122.9(3) . . ?
C014 C00Y H00Y 118.6 . . ?
C00E C00Z C00X 122.5(3) . . ?
C00E C00Z H00Z 118.8 . . ?
C00X C00Z H00Z 118.8 . . ?
C00O C010 Br01 117.6(2) . . ?
C017 C010 Br01 119.9(2) . . ?
C017 C010 C00O 122.4(3) . . ?
C01C C011 C00S 119.6(3) . . ?
C01G C011 C00S 120.8(3) . . ?
C01G C011 C01C 119.6(3) . . ?
C00N C012 H012 119.3 . . ?
C01D C012 C00N 121.4(3) . . ?
C01D C012 H012 119.3 . . ?
C015 C013 H013 121.0 . . ?
C015 C013 C01P 117.9(3) . . ?
C01P C013 H013 121.0 . . ?
C00W C014 C01K 118.9(3) . . ?
C00Y C014 C00W 118.2(3) . . ?
C00Y C014 C01K 122.9(3) . . ?
C00U C015 Br02 118.0(2) . . ?
C013 C015 Br02 119.6(3) . . ?
C013 C015 C00U 122.4(3) . . ?
C00L C016 H016 119.5 . . ?
C01H C016 C00L 120.9(3) . . ?
C01H C016 H016 119.5 . . ?
C010 C017 H017 121.1 . . ?
C010 C017 C01R 117.8(3) . . ?
C01R C017 H017 121.1 . . ?
C01B C018 C00W 119.4(3) . . ?
C01N C018 C00W 120.9(3) . . ?
C01N C018 C01B 119.6(3) . . ?
C00D C019 H019 119.6 . . ?
C01R C019 C00D 120.8(3) . . ?
C01R C019 H019 119.6 . . ?
C00I C01A H01A 119.5 . . ?
C01P C01A C00I 120.9(3) . . ?
C01P C01A H01A 119.5 . . ?
C01H C01B C018 118.5(3) . . ?
C01Y C01B C018 118.5(4) . . ?
C01Y C01B C01H 123.1(4) . . ?
C01D C01C C011 117.9(3) . . ?
C021 C01C C011 118.5(4) . . ?
C021 C01C C01D 123.6(4) . . ?
C012 C01D C01C 122.9(3) . . ?
C012 C01D H01D 118.6 . . ?
C01C C01D H01D 118.6 . . ?
N00B C01E C020 109.9(3) . . ?
N00B C01E C025 106.5(3) . . ?
N00B C01E C027 109.2(3) . . ?
C025 C01E C020 108.0(3) . . ?
C027 C01E C020 110.7(4) . . ?
C027 C01E C025 112.5(4) . . ?
N009 C01F H01F 118.5 . . ?
N009 C01F C01M 123.0(4) . . ?
C01M C01F H01F 118.5 . . ?
C011 C01G C01O 118.5(3) . . ?
C01X C01G C011 119.6(4) . . ?
C01X C01G C01O 122.0(4) . . ?
C016 C01H C01B 122.7(3) . . ?
C016 C01H H01H 118.6 . . ?
C01B C01H H01H 118.6 . . ?
C00X C01I H01I 119.5 . . ?
C01O C01I C00X 120.9(4) . . ?
C01O C01I H01I 119.5 . . ?
N00C C01J C022 110.0(3) . . ?
N00C C01J C026 105.8(3) . . ?
N00C C01J C028 110.0(3) . . ?
C022 C01J C026 108.4(4) . . ?
C028 C01J C022 111.2(4) . . ?
C028 C01J C026 111.3(4) . . ?
C014 C01K H01K 119.8 . . ?
C01Q C01K C014 120.5(4) . . ?
C01Q C01K H01K 119.8 . . ?
N00A C01L H01L 118.7 . . ?
N00A C01L C01S 122.6(4) . . ?
C01S C01L H01L 118.7 . . ?
C01F C01M H01M 120.5 . . ?
C01V C01M C01F 118.9(3) . . ?
C01V C01M H01M 120.5 . . ?
C018 C01N C01Q 118.5(3) . . ?
C01W C01N C018 120.2(4) . . ?
C01W C01N C01Q 121.2(4) . . ?
C01G C01O H01O 119.1 . . ?
C01I C01O C01G 121.8(4) . . ?
C01I C01O H01O 119.1 . . ?
C013 C01P C01A 120.6(3) . . ?
C013 C01P H01P 119.7 . . ?
C01A C01P H01P 119.7 . . ?
C01K C01Q C01N 122.0(4) . . ?
C01K C01Q H01Q 119.0 . . ?
C01N C01Q H01Q 119.0 . . ?
C017 C01R C019 121.1(3) . . ?
C017 C01R H01R 119.4 . . ?
C019 C01R H01R 119.4 . . ?
C01L C01S H01S 120.4 . . ?
C023 C01S C01L 119.3(4) . . ?
C023 C01S H01S 120.4 . . ?
C00M C01T H01T 121.1 . . ?
C00M C01T C01V 117.8(4) . . ?
C01V C01T H01T 121.1 . . ?
C00R C01U H01U 120.8 . . ?
C023 C01U C00R 118.4(4) . . ?
C023 C01U H01U 120.8 . . ?
C01M C01V C01T 119.5(4) . . ?
C01M C01V H01V 120.2 . . ?
C01T C01V H01V 120.2 . . ?
C01N C01W H01W 120.4 . . ?
C01Z C01W C01N 119.1(4) . . ?
C01Z C01W H01W 120.4 . . ?
C01G C01X H01X 119.6 . . ?
C024 C01X C01G 120.8(4) . . ?
C024 C01X H01X 119.6 . . ?
C01B C01Y H01Y 119.4 . . ?
C01Z C01Y C01B 121.2(5) . . ?
C01Z C01Y H01Y 119.4 . . ?
C01W C01Z H01Z 119.3 . . ?
C01Y C01Z C01W 121.3(4) . . ?
C01Y C01Z H01Z 119.3 . . ?
C01E C020 H02A 109.5 . . ?
C01E C020 H02B 109.5 . . ?
C01E C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01C C021 H021 119.4 . . ?
C024 C021 C01C 121.1(5) . . ?
C024 C021 H021 119.4 . . ?
C01J C022 H02J 109.5 . . ?
C01J C022 H02K 109.5 . . ?
C01J C022 H02L 109.5 . . ?
H02J C022 H02K 109.5 . . ?
H02J C022 H02L 109.5 . . ?
H02K C022 H02L 109.5 . . ?
C01S C023 C01U 118.5(4) . . ?
C01S C023 H023 120.7 . . ?
C01U C023 H023 120.7 . . ?
C01X C024 H024 119.8 . . ?
C021 C024 C01X 120.4(4) . . ?
C021 C024 H024 119.8 . . ?
C01E C025 H02D 109.5 . . ?
C01E C025 H02E 109.5 . . ?
C01E C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C01J C026 H02M 109.5 . . ?
C01J C026 H02N 109.5 . . ?
C01J C026 H02O 109.5 . . ?
H02M C026 H02N 109.5 . . ?
H02M C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?
C01E C027 H02G 109.5 . . ?
C01E C027 H02H 109.5 . . ?
C01E C027 H02I 109.5 . . ?
H02G C027 H02H 109.5 . . ?
H02G C027 H02I 109.5 . . ?
H02H C027 H02I 109.5 . . ?
C01J C028 H02P 109.5 . . ?
C01J C028 H02Q 109.5 . . ?
C01J C028 H02R 109.5 . . ?
H02P C028 H02Q 109.5 . . ?
H02P C028 H02R 109.5 . . ?
H02Q C028 H02R 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
Br01 C010 C017 C01R -177.7(3) . . . . ?
O004 C00F C00Q N007 -6.8(4) . . . . ?
O004 C00F C00Q C00J 120.6(3) . . . . ?
O005 C00K C00P N008 6.4(4) . . . . ?
O005 C00K C00P C00G -120.6(3) . . . . ?
N009 C00M C00T O003 -175.7(3) . . . . ?
N009 C00M C00T N007 3.2(4) . . . . ?
N009 C00M C01T C01V 0.6(6) . . . . ?
N009 C01F C01M C01V 1.0(7) . . . . ?
N00A C00R C00V O006 176.0(3) . . . . ?
N00A C00R C00V N008 -3.8(4) . . . . ?
N00A C00R C01U C023 0.1(6) . . . . ?
N00A C01L C01S C023 -0.4(7) . . . . ?
N00B C00K C00P N008 -172.2(3) . . . . ?
N00B C00K C00P C00G 60.8(3) . . . . ?
N00C C00F C00Q N007 171.4(3) . . . . ?
N00C C00F C00Q C00J -61.1(4) . . . . ?
C00D C00E C00G C00N -176.8(2) . . . . ?
C00D C00E C00G C00P 2.0(4) . . . . ?
C00D C00E C00Z C00X 178.2(3) . . . . ?
C00D C00O C010 Br01 177.9(2) . . . . ?
C00D C00O C010 C017 -0.4(5) . . . . ?
C00D C019 C01R C017 -0.4(6) . . . . ?
C00E C00D C00O C010 178.1(3) . . . . ?
C00E C00D C019 C01R -177.7(3) . . . . ?
C00E C00G C00N C00S -1.5(4) . . . . ?
C00E C00G C00N C012 176.9(2) . . . . ?
C00E C00G C00P N008 128.8(3) . . . . ?
C00E C00G C00P C00K -108.3(3) . . . . ?
C00F N00C C01J C022 60.8(5) . . . . ?
C00F N00C C01J C026 177.7(4) . . . . ?
C00F N00C C01J C028 -62.0(5) . . . . ?
C00G C00E C00Z C00X 1.8(4) . . . . ?
C00G C00N C00S C00X 2.5(4) . . . . ?
C00G C00N C00S C011 -176.6(2) . . . . ?
C00G C00N C012 C01D 176.2(3) . . . . ?
C00H C00I C00U C015 -178.8(3) . . . . ?
C00H C00I C01A C01P 177.7(3) . . . . ?
C00H C00J C00L C00W 1.6(4) . . . . ?
C00H C00J C00L C016 -177.0(2) . . . . ?
C00H C00J C00Q N007 -128.5(3) . . . . ?
C00H C00J C00Q C00F 108.4(3) . . . . ?
C00H C00Y C014 C00W 0.3(4) . . . . ?
C00H C00Y C014 C01K -179.7(3) . . . . ?
C00I C00H C00J C00L 176.4(2) . . . . ?
C00I C00H C00J C00Q -1.8(4) . . . . ?
C00I C00H C00Y C014 -177.5(3) . . . . ?
C00I C00U C015 Br02 -177.4(2) . . . . ?
C00I C00U C015 C013 1.9(5) . . . . ?
C00I C01A C01P C013 0.1(6) . . . . ?
C00J C00H C00I C00U -106.7(3) . . . . ?
C00J C00H C00I C01A 75.6(4) . . . . ?
C00J C00H C00Y C014 -1.3(4) . . . . ?
C00J C00L C00W C014 -2.6(4) . . . . ?
C00J C00L C00W C018 176.5(2) . . . . ?
C00J C00L C016 C01H -176.1(3) . . . . ?
C00K N00B C01E C020 -60.2(5) . . . . ?
C00K N00B C01E C025 -176.8(4) . . . . ?
C00K N00B C01E C027 61.4(5) . . . . ?
C00L C00J C00Q N007 53.4(4) . . . . ?
C00L C00J C00Q C00F -69.7(3) . . . . ?
C00L C00W C014 C00Y 1.6(4) . . . . ?
C00L C00W C014 C01K -178.4(3) . . . . ?
C00L C00W C018 C01B -0.2(4) . . . . ?
C00L C00W C018 C01N -178.9(3) . . . . ?
C00L C016 C01H C01B -0.5(5) . . . . ?
C00M N009 C01F C01M -0.6(6) . . . . ?
C00M C01T C01V C01M -0.3(7) . . . . ?
C00N C00G C00P N008 -52.4(3) . . . . ?
C00N C00G C00P C00K 70.5(3) . . . . ?
C00N C00S C00X C00Z -1.3(4) . . . . ?
C00N C00S C00X C01I 178.6(3) . . . . ?
C00N C00S C011 C01C 0.3(4) . . . . ?
C00N C00S C011 C01G 178.9(3) . . . . ?
C00N C012 C01D C01C 0.7(5) . . . . ?
C00O C00D C00E C00G 106.6(3) . . . . ?
C00O C00D C00E C00Z -69.6(3) . . . . ?
C00O C00D C019 C01R 0.6(5) . . . . ?
C00O C010 C017 C01R 0.5(5) . . . . ?
C00P N008 C00V O006 5.5(5) . . . . ?
C00P N008 C00V C00R -174.7(3) . . . . ?
C00P C00G C00N C00S 179.7(2) . . . . ?
C00P C00G C00N C012 -1.9(4) . . . . ?
C00Q N007 C00T O003 -5.7(5) . . . . ?
C00Q N007 C00T C00M 175.4(3) . . . . ?
C00Q C00J C00L C00W 179.7(2) . . . . ?
C00Q C00J C00L C016 1.1(4) . . . . ?
C00R N00A C01L C01S 0.5(6) . . . . ?
C00R C01U C023 C01S -0.1(7) . . . . ?
C00S C00N C012 C01D -5.4(4) . . . . ?
C00S C00X C00Z C00E -0.8(4) . . . . ?
C00S C00X C01I C01O 2.1(5) . . . . ?
C00S C011 C01C C01D -5.0(4) . . . . ?
C00S C011 C01C C021 175.1(3) . . . . ?
C00S C011 C01G C01O 2.8(5) . . . . ?
C00S C011 C01G C01X -176.2(3) . . . . ?
C00T N007 C00Q C00F -167.7(3) . . . . ?
C00T N007 C00Q C00J 66.2(4) . . . . ?
C00T C00M C01T C01V -179.6(4) . . . . ?
C00U C00I C01A C01P 0.0(5) . . . . ?
C00V N008 C00P C00G -67.1(4) . . . . ?
C00V N008 C00P C00K 167.8(3) . . . . ?
C00V C00R C01U C023 179.4(3) . . . . ?
C00W C00L C016 C01H 5.3(4) . . . . ?
C00W C014 C01K C01Q -2.7(5) . . . . ?
C00W C018 C01B C01H 5.0(4) . . . . ?
C00W C018 C01B C01Y -175.6(3) . . . . ?
C00W C018 C01N C01Q -2.6(5) . . . . ?
C00W C018 C01N C01W 176.3(3) . . . . ?
C00X C00S C011 C01C -178.8(3) . . . . ?
C00X C00S C011 C01G -0.2(4) . . . . ?
C00X C01I C01O C01G 0.5(6) . . . . ?
C00Y C00H C00I C00U 69.4(3) . . . . ?
C00Y C00H C00I C01A -108.3(3) . . . . ?
C00Y C00H C00J C00L 0.3(4) . . . . ?
C00Y C00H C00J C00Q -177.8(2) . . . . ?
C00Y C014 C01K C01Q 177.2(3) . . . . ?
C00Z C00E C00G C00N -0.6(4) . . . . ?
C00Z C00E C00G C00P 178.2(2) . . . . ?
C00Z C00X C01I C01O -177.9(3) . . . . ?
C010 C017 C01R C019 -0.1(6) . . . . ?
C011 C00S C00X C00Z 177.8(3) . . . . ?
C011 C00S C00X C01I -2.2(4) . . . . ?
C011 C01C C01D C012 4.7(5) . . . . ?
C011 C01C C021 C024 2.5(6) . . . . ?
C011 C01G C01O C01I -3.0(6) . . . . ?
C011 C01G C01X C024 -0.2(6) . . . . ?
C012 C00N C00S C00X -176.0(2) . . . . ?
C012 C00N C00S C011 4.9(4) . . . . ?
C014 C00W C018 C01B 178.9(3) . . . . ?
C014 C00W C018 C01N 0.1(4) . . . . ?
C014 C01K C01Q C01N 0.2(6) . . . . ?
C015 C013 C01P C01A 0.7(6) . . . . ?
C016 C00L C00W C014 176.1(3) . . . . ?
C016 C00L C00W C018 -4.9(4) . . . . ?
C018 C00W C014 C00Y -177.4(3) . . . . ?
C018 C00W C014 C01K 2.6(4) . . . . ?
C018 C01B C01H C016 -4.8(5) . . . . ?
C018 C01B C01Y C01Z -2.3(6) . . . . ?
C018 C01N C01Q C01K 2.5(6) . . . . ?
C018 C01N C01W C01Z 0.7(6) . . . . ?
C019 C00D C00E C00G -75.1(4) . . . . ?
C019 C00D C00E C00Z 108.6(3) . . . . ?
C019 C00D C00O C010 -0.2(4) . . . . ?
C01A C00I C00U C015 -0.9(4) . . . . ?
C01B C018 C01N C01Q 178.6(3) . . . . ?
C01B C018 C01N C01W -2.5(5) . . . . ?
C01B C01Y C01Z C01W 0.5(7) . . . . ?
C01C C011 C01G C01O -178.6(3) . . . . ?
C01C C011 C01G C01X 2.4(5) . . . . ?
C01C C021 C024 C01X -0.3(7) . . . . ?
C01D C01C C021 C024 -177.4(4) . . . . ?
C01E N00B C00K O005 3.5(6) . . . . ?
C01E N00B C00K C00P -177.9(3) . . . . ?
C01F N009 C00M C00T -180.0(3) . . . . ?
C01F N009 C00M C01T -0.2(5) . . . . ?
C01F C01M C01V C01T -0.5(7) . . . . ?
C01G C011 C01C C01D 176.3(3) . . . . ?
C01G C011 C01C C021 -3.5(5) . . . . ?
C01G C01X C024 C021 -0.9(7) . . . . ?
C01H C01B C01Y C01Z 177.1(4) . . . . ?
C01I C00X C00Z C00E 179.2(3) . . . . ?
C01J N00C C00F O004 -4.4(6) . . . . ?
C01J N00C C00F C00Q 177.4(3) . . . . ?
C01L N00A C00R C00V -179.6(3) . . . . ?
C01L N00A C00R C01U -0.3(5) . . . . ?
C01L C01S C023 C01U 0.2(7) . . . . ?
C01N C018 C01B C01H -176.2(3) . . . . ?
C01N C018 C01B C01Y 3.2(5) . . . . ?
C01N C01W C01Z C01Y 0.3(7) . . . . ?
C01O C01G C01X C024 -179.1(4) . . . . ?
C01P C013 C015 Br02 177.6(3) . . . . ?
C01P C013 C015 C00U -1.8(5) . . . . ?
C01Q C01N C01W C01Z 179.5(4) . . . . ?
C01T C00M C00T O003 4.5(5) . . . . ?
C01T C00M C00T N007 -176.6(3) . . . . ?
C01U C00R C00V O006 -3.3(5) . . . . ?
C01U C00R C00V N008 176.9(3) . . . . ?
C01W C01N C01Q C01K -176.4(4) . . . . ?
C01X C01G C01O C01I 176.0(4) . . . . ?
C01Y C01B C01H C016 175.8(3) . . . . ?
C021 C01C C01D C012 -175.5(3) . . . . ?

_olex2_submission_original_sample_id exp_603
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.778
