# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 
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data_test_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2405612'
loop_
_audit_author_name
_audit_author_address
'Subhankar Biswas'
;IIT Guwahati
India
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H25 Br N2 O5)'
_chemical_formula_sum            'C48 H50 Br2 N4 O10'
_chemical_formula_weight         1002.74
_chemical_absolute_configuration RS
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.5791(8)
_cell_length_b                   31.801(4)
_cell_length_c                   12.9476(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.091(5)
_cell_angle_gamma                90
_cell_volume                     2297.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1681 before and 0.1193 after correction.
The Ratio of minimum to maximum transmission is 0.6971.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5196
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4457
_reflns_number_total             8329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 1558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.132(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00X(H00X), C00Z(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00c,H00f), C00M(H00a,H00b), C00R(H00g,H00h), C013(H01a,H01b), C017(H01c,
 H01d), C01K(H01y,H)
2.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00E(H00E), C00U(H00U), C011(H011), C014(H014), C015(H015),
 C018(H018), C01B(H01v), C01C(H01w), C01D(H01h), C01E(H01x), C01G(H01i),
 C01H(H01j), C01J(H01k), C01L(H01z), C01N(H01), C01O(H01O), C01P(H1)
2.d Idealised Me refined as rotating group:
 C019(H01e,H01f,H01g), C01A(H01s,H01t,H01u), C01M(H01l,H01m,H01n), C1(H1a,H1b,
 H1c), C01R(H01p,H01q,H01r), C01S(H2,Ha,Hb)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.7641(4) 0.23643(4) 0.79752(15) 0.1097(7) Uani 1 1 d . . . . .
Br02 Br 0.2649(4) 0.75818(4) 0.70282(15) 0.1098(7) Uani 1 1 d . . . . .
O003 O 0.9152(13) 0.4327(2) 0.9477(6) 0.0483(19) Uani 1 1 d . . . . .
O004 O 0.5118(14) 0.4087(2) 0.7936(6) 0.054(2) Uani 1 1 d . . . . .
O005 O 0.0126(13) 0.5855(2) 0.7066(6) 0.053(2) Uani 1 1 d . . . . .
O006 O 0.4153(12) 0.5618(2) 0.5534(5) 0.0457(18) Uani 1 1 d . . . . .
O007 O 1.1722(14) 0.3205(2) 0.8254(6) 0.052(2) Uani 1 1 d . . . . .
O008 O 0.6706(14) 0.6745(3) 0.6747(6) 0.056(2) Uani 1 1 d . . . . .
O009 O 0.2129(15) 0.5303(2) 0.4247(7) 0.063(2) Uani 1 1 d . . . . .
O00A O 0.7129(14) 0.4640(2) 1.0754(7) 0.061(2) Uani 1 1 d . . . . .
N00B N 0.4054(16) 0.3919(3) 1.0778(7) 0.040(2) Uani 1 1 d . . . . .
N00C N -0.0964(16) 0.6028(3) 0.4236(7) 0.044(2) Uani 1 1 d . . . . .
N00D N -0.1458(16) 0.5743(3) 0.3510(7) 0.046(2) Uani 1 1 d . . . . .
H00D H -0.057939 0.552153 0.346011 0.055 Uiso 1 1 calc R U . . .
N00E N 0.3555(17) 0.4202(3) 1.1487(7) 0.048(2) Uani 1 1 d . . . . .
H00E H 0.442219 0.442532 1.152749 0.057 Uiso 1 1 calc R U . . .
C00F C 0.4737(19) 0.6572(3) 0.6546(8) 0.037(3) Uani 1 1 d . . . . .
O2 O -0.8725(17) 0.5866(3) 0.0630(7) 0.078(3) Uani 1 1 d . . . . .
C00H C 0.1393(18) 0.6135(3) 0.6749(8) 0.037(2) Uani 1 1 d . . . . .
O1 O -0.3713(18) 0.4076(3) 1.4367(7) 0.086(3) Uani 1 1 d . . . . .
C00J C 0.3664(19) 0.6552(3) 0.5544(8) 0.041(3) Uani 1 1 d . . . . .
H00C H 0.472805 0.641096 0.506435 0.049 Uiso 1 1 calc R U . . .
H00F H 0.334822 0.683326 0.528664 0.049 Uiso 1 1 calc R U . . .
C00K C 0.8277(17) 0.3585(3) 0.7624(7) 0.035(2) Uani 1 1 d . . . . .
C00L C -0.335(2) 0.5797(4) 0.2837(8) 0.041(3) Uani 1 1 d . . . . .
C00M C 0.8670(19) 0.3396(3) 0.9470(8) 0.044(3) Uani 1 1 d . . . . .
H00A H 0.973694 0.353912 0.994584 0.052 Uiso 1 1 calc R U . . .
H00B H 0.835633 0.311566 0.973357 0.052 Uiso 1 1 calc R U . . .
C00N C 0.3565(19) 0.6982(4) 0.8640(9) 0.048(3) Uani 1 1 d . . . . .
C00O C 0.9765(19) 0.3372(3) 0.8429(8) 0.039(3) Uani 1 1 d . . . . .
C00P C 0.6412(19) 0.3816(3) 0.8259(8) 0.037(2) Uani 1 1 d . . . . .
C00Q C 0.2393(19) 0.5601(4) 0.4824(8) 0.041(3) Uani 1 1 d . . . . .
C00R C 0.1953(19) 0.6685(4) 0.8073(8) 0.046(3) Uani 1 1 d . . . . .
H00G H 0.088576 0.684667 0.763412 0.056 Uiso 1 1 calc R U . . .
H00H H 0.097401 0.653585 0.857117 0.056 Uiso 1 1 calc R U . . .
C00S C 0.739(2) 0.4342(4) 1.0171(9) 0.043(3) Uani 1 1 d . . . . .
C00T C 0.3301(18) 0.6356(3) 0.7392(8) 0.038(2) Uani 1 1 d . . . . .
C00U C -0.555(2) 0.5512(4) 0.1401(9) 0.056(3) Uani 1 1 d . . . . .
H00U H -0.575312 0.530084 0.091193 0.067 Uiso 1 1 calc R U . . .
C00V C 0.5859(19) 0.3973(3) 1.0147(8) 0.039(3) Uani 1 1 d . . . . .
C00W C 0.0834(19) 0.5977(3) 0.4856(8) 0.040(3) Uani 1 1 d . . . . .
C00X C 0.6327(18) 0.3640(3) 0.9353(7) 0.034(2) Uani 1 1 d . . . . .
H00X H 0.500603 0.343772 0.938384 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.166(2) 0.4150(3) 1.2173(8) 0.041(3) Uani 1 1 d . . . . .
C00Z C 0.1331(18) 0.6308(3) 0.5651(7) 0.038(3) Uani 1 1 d . . . . .
H00Z H 0.001727 0.651217 0.561701 0.046 Uiso 1 1 calc R U . . .
C010 C 0.859(2) 0.2962(4) 0.6381(9) 0.050(3) Uani 1 1 d . . . . .
C011 C 0.021(2) 0.3797(3) 1.2185(8) 0.049(3) Uani 1 1 d . . . . .
H011 H 0.045884 0.357998 1.171664 0.058 Uiso 1 1 calc R U . . .
C012 C -0.203(2) 0.4082(5) 1.3599(9) 0.057(3) Uani 1 1 d . . . . .
C013 C 0.6966(19) 0.3260(4) 0.6926(8) 0.043(3) Uani 1 1 d . . . . .
H01A H 0.586116 0.309957 0.734866 0.052 Uiso 1 1 calc R U . . .
H01B H 0.602723 0.341102 0.641514 0.052 Uiso 1 1 calc R U . . .
C014 C -0.163(2) 0.3772(4) 1.2907(9) 0.055(3) Uani 1 1 d . . . . .
H014 H -0.260629 0.353478 1.291494 0.067 Uiso 1 1 calc R U . . .
C015 C 0.124(2) 0.4473(3) 1.2868(9) 0.054(3) Uani 1 1 d . . . . .
H015 H 0.217165 0.471618 1.283800 0.064 Uiso 1 1 calc R U . . .
C016 C -0.705(2) 0.5857(4) 0.1390(9) 0.055(3) Uani 1 1 d . . . . .
C017 C 1.065(2) 0.4703(4) 0.9355(10) 0.061(3) Uani 1 1 d . . . . .
H01C H 1.216430 0.462556 0.903846 0.074 Uiso 1 1 calc R U . . .
H01D H 1.099472 0.482285 1.002876 0.074 Uiso 1 1 calc R U . . .
C018 C -0.377(2) 0.5478(4) 0.2123(9) 0.053(3) Uani 1 1 d . . . . .
H018 H -0.282027 0.523795 0.213717 0.063 Uiso 1 1 calc R U . . .
C019 C 0.977(2) 0.3895(4) 0.6980(9) 0.056(3) Uani 1 1 d . . . . .
H01E H 1.044724 0.410492 0.742575 0.084 Uiso 1 1 calc R U . . .
H01F H 0.876105 0.402751 0.647490 0.084 Uiso 1 1 calc R U . . .
H01G H 1.103575 0.374558 0.663703 0.084 Uiso 1 1 calc R U . . .
C01A C 0.477(2) 0.6049(4) 0.8019(9) 0.055(3) Uani 1 1 d . . . . .
H01S H 0.552062 0.584961 0.756475 0.083 Uiso 1 1 calc R U . . .
H01T H 0.375000 0.590301 0.849451 0.083 Uiso 1 1 calc R U . . .
H01U H 0.598488 0.619900 0.839547 0.083 Uiso 1 1 calc R U . . .
C01B C -0.484(2) 0.6140(4) 0.2805(8) 0.049(3) Uani 1 1 d . . . . .
H01V H -0.463403 0.635379 0.328717 0.059 Uiso 1 1 calc R U . . .
C01C C 0.468(2) 0.6874(4) 0.9538(10) 0.066(4) Uani 1 1 d . . . . .
H01W H 0.437873 0.660712 0.980336 0.079 Uiso 1 1 calc R U . . .
C01D C -0.053(2) 0.4439(4) 1.3606(10) 0.062(3) Uani 1 1 d . . . . .
H01H H -0.073195 0.464745 1.410057 0.074 Uiso 1 1 calc R U . . .
C01E C -0.659(2) 0.6177(4) 0.2096(9) 0.055(3) Uani 1 1 d . . . . .
H01X H -0.750879 0.642041 0.207668 0.066 Uiso 1 1 calc R U . . .
C01F C 0.405(2) 0.7388(4) 0.8247(10) 0.068(4) Uani 1 1 d . . . . .
C01G C 0.965(2) 0.3075(5) 0.5469(10) 0.068(4) Uani 1 1 d . . . . .
H01I H 0.933603 0.334082 0.520266 0.082 Uiso 1 1 calc R U . . .
C01H C 1.164(3) 0.2428(7) 0.5320(18) 0.112(7) Uani 1 1 d . . . . .
H01J H 1.269869 0.225383 0.496574 0.134 Uiso 1 1 calc R U . . .
C01I C 0.905(2) 0.2555(4) 0.6733(10) 0.065(3) Uani 1 1 d . . . . .
C01J C 1.064(3) 0.2285(5) 0.6207(15) 0.091(5) Uani 1 1 d . . . . .
H01K H 1.099223 0.201834 0.646046 0.109 Uiso 1 1 calc R U . . .
C01K C 0.565(2) 0.5245(4) 0.5632(11) 0.068(4) Uani 1 1 d . . . . .
H01Y H 0.717564 0.532122 0.593454 0.082 Uiso 1 1 calc R U . . .
H H 0.594394 0.512721 0.495279 0.082 Uiso 1 1 calc R U . . .
C01L C 0.616(3) 0.7118(8) 1.0058(13) 0.101(6) Uani 1 1 d . . . . .
H01Z H 0.684844 0.702430 1.066986 0.121 Uiso 1 1 calc R U . . .
C01M C -0.538(3) 0.3760(5) 1.4379(12) 0.083(4) Uani 1 1 d . . . . .
H01L H -0.633742 0.377483 1.376458 0.124 Uiso 1 1 calc R U . . .
H01M H -0.638404 0.379085 1.497452 0.124 Uiso 1 1 calc R U . . .
H01N H -0.457384 0.349340 1.440669 0.124 Uiso 1 1 calc R U . . .
C01N C 0.561(3) 0.7654(5) 0.8808(18) 0.101(6) Uani 1 1 d . . . . .
H01 H 0.589646 0.792551 0.857086 0.122 Uiso 1 1 calc R U . . .
C01O C 1.116(3) 0.2815(7) 0.4931(13) 0.095(5) Uani 1 1 d . . . . .
H01O H 1.183290 0.290232 0.431111 0.114 Uiso 1 1 calc R U . . .
C01P C 0.669(3) 0.7521(7) 0.9683(19) 0.115(8) Uani 1 1 d . . . . .
H1 H 0.776326 0.769350 1.003137 0.138 Uiso 1 1 calc R U . . .
C1 C -1.038(3) 0.6191(5) 0.0599(12) 0.085(4) Uani 1 1 d . . . . .
H1A H -1.164637 0.611950 0.012800 0.127 Uiso 1 1 calc R U . . .
H1B H -0.960471 0.644358 0.037116 0.127 Uiso 1 1 calc R U . . .
H1C H -1.103273 0.623349 0.127633 0.127 Uiso 1 1 calc R U . . .
C01R C 0.942(3) 0.5021(5) 0.8703(14) 0.100(5) Uani 1 1 d . . . . .
H01P H 0.891623 0.489256 0.806815 0.150 Uiso 1 1 calc R U . . .
H01Q H 1.050512 0.524756 0.855609 0.150 Uiso 1 1 calc R U . . .
H01R H 0.804932 0.512775 0.906394 0.150 Uiso 1 1 calc R U . . .
C01S C 0.445(3) 0.4923(5) 0.6294(14) 0.102(5) Uani 1 1 d . . . . .
H2 H 0.304727 0.481867 0.594744 0.152 Uiso 1 1 calc R U . . .
HA H 0.399352 0.504859 0.693847 0.152 Uiso 1 1 calc R U . . .
HB H 0.553698 0.469487 0.642097 0.152 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
Br01 C01I 1.890(14) . ?
Br02 C01F 1.864(15) . ?
O003 C00S 1.334(13) . ?
O003 C017 1.468(13) . ?
O004 C00P 1.198(12) . ?
O005 C00H 1.207(12) . ?
O006 C00Q 1.344(13) . ?
O006 C01K 1.455(13) . ?
O007 C00O 1.235(11) . ?
O008 C00F 1.255(12) . ?
O009 C00Q 1.214(12) . ?
O00A C00S 1.221(13) . ?
N00B N00E 1.317(11) . ?
N00B C00V 1.309(13) . ?
N00C N00D 1.334(11) . ?
N00C C00W 1.294(14) . ?
N00D H00D 0.8600 . ?
N00D C00L 1.380(13) . ?
N00E H00E 0.8600 . ?
N00E C00Y 1.394(14) . ?
C00F C00J 1.429(14) . ?
C00F C00T 1.522(14) . ?
O2 C016 1.354(14) . ?
O2 C1 1.385(16) . ?
C00H C00T 1.522(15) . ?
C00H C00Z 1.525(14) . ?
O1 C012 1.369(15) . ?
O1 C01M 1.367(17) . ?
C00J H00C 0.9700 . ?
C00J H00F 0.9700 . ?
C00J C00Z 1.522(14) . ?
C00K C00O 1.494(14) . ?
C00K C00P 1.518(15) . ?
C00K C013 1.555(14) . ?
C00K C019 1.537(15) . ?
C00L C018 1.391(15) . ?
C00L C01B 1.372(16) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00O 1.483(15) . ?
C00M C00X 1.528(14) . ?
C00N C00R 1.496(15) . ?
C00N C01C 1.362(17) . ?
C00N C01F 1.413(17) . ?
C00P C00X 1.523(14) . ?
C00Q C00W 1.479(15) . ?
C00R H00G 0.9700 . ?
C00R H00H 0.9700 . ?
C00R C00T 1.562(15) . ?
C00S C00V 1.452(15) . ?
C00T C01A 1.512(15) . ?
C00U H00U 0.9300 . ?
C00U C016 1.380(17) . ?
C00U C018 1.368(16) . ?
C00V C00X 1.498(14) . ?
C00W C00Z 1.499(14) . ?
C00X H00X 0.9800 . ?
C00Y C011 1.383(15) . ?
C00Y C015 1.386(15) . ?
C00Z H00Z 0.9800 . ?
C010 C013 1.489(15) . ?
C010 C01G 1.370(17) . ?
C010 C01I 1.395(16) . ?
C011 H011 0.9300 . ?
C011 C014 1.391(16) . ?
C012 C014 1.352(17) . ?
C012 C01D 1.409(17) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01D 1.381(17) . ?
C016 C01E 1.390(18) . ?
C017 H01C 0.9700 . ?
C017 H01D 0.9700 . ?
C017 C01R 1.484(19) . ?
C018 H018 0.9300 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C01A H01S 0.9600 . ?
C01A H01T 0.9600 . ?
C01A H01U 0.9600 . ?
C01B H01V 0.9300 . ?
C01B C01E 1.343(16) . ?
C01C H01W 0.9300 . ?
C01C C01L 1.32(2) . ?
C01D H01H 0.9300 . ?
C01E H01X 0.9300 . ?
C01F C01N 1.42(2) . ?
C01G H01I 0.9300 . ?
C01G C01O 1.37(2) . ?
C01H H01J 0.9300 . ?
C01H C01J 1.36(3) . ?
C01H C01O 1.36(3) . ?
C01I C01J 1.41(2) . ?
C01J H01K 0.9300 . ?
C01K H01Y 0.9700 . ?
C01K H 0.9700 . ?
C01K C01S 1.493(19) . ?
C01L H01Z 0.9300 . ?
C01L C01P 1.40(3) . ?
C01M H01L 0.9600 . ?
C01M H01M 0.9600 . ?
C01M H01N 0.9600 . ?
C01N H01 0.9300 . ?
C01N C01P 1.35(3) . ?
C01O H01O 0.9300 . ?
C01P H1 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C01R H01P 0.9600 . ?
C01R H01Q 0.9600 . ?
C01R H01R 0.9600 . ?
C01S H2 0.9600 . ?
C01S HA 0.9600 . ?
C01S HB 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
C00S O003 C017 117.7(9) . . ?
C00Q O006 C01K 116.3(9) . . ?
C00V N00B N00E 120.6(9) . . ?
C00W N00C N00D 120.8(9) . . ?
N00C N00D H00D 119.4 . . ?
N00C N00D C00L 121.2(9) . . ?
C00L N00D H00D 119.4 . . ?
N00B N00E H00E 119.2 . . ?
N00B N00E C00Y 121.7(9) . . ?
C00Y N00E H00E 119.2 . . ?
O008 C00F C00J 125.0(10) . . ?
O008 C00F C00T 120.7(9) . . ?
C00J C00F C00T 114.3(9) . . ?
C016 O2 C1 119.7(11) . . ?
O005 C00H C00T 124.2(9) . . ?
O005 C00H C00Z 124.8(9) . . ?
C00T C00H C00Z 111.0(9) . . ?
C01M O1 C012 119.0(11) . . ?
C00F C00J H00C 110.3 . . ?
C00F C00J H00F 110.3 . . ?
C00F C00J C00Z 107.3(9) . . ?
H00C C00J H00F 108.5 . . ?
C00Z C00J H00C 110.3 . . ?
C00Z C00J H00F 110.3 . . ?
C00O C00K C00P 102.8(8) . . ?
C00O C00K C013 111.4(9) . . ?
C00O C00K C019 111.6(8) . . ?
C00P C00K C013 108.4(8) . . ?
C00P C00K C019 110.8(9) . . ?
C019 C00K C013 111.5(8) . . ?
N00D C00L C018 117.1(11) . . ?
C01B C00L N00D 125.6(10) . . ?
C01B C00L C018 117.3(10) . . ?
H00A C00M H00B 108.6 . . ?
C00O C00M H00A 110.4 . . ?
C00O C00M H00B 110.4 . . ?
C00O C00M C00X 106.8(8) . . ?
C00X C00M H00A 110.4 . . ?
C00X C00M H00B 110.4 . . ?
C01C C00N C00R 122.2(11) . . ?
C01C C00N C01F 116.9(11) . . ?
C01F C00N C00R 120.9(11) . . ?
O007 C00O C00K 123.9(9) . . ?
O007 C00O C00M 123.7(9) . . ?
C00M C00O C00K 112.5(9) . . ?
O004 C00P C00K 124.9(10) . . ?
O004 C00P C00X 124.6(9) . . ?
C00K C00P C00X 110.4(8) . . ?
O006 C00Q C00W 112.1(9) . . ?
O009 C00Q O006 122.7(10) . . ?
O009 C00Q C00W 125.1(10) . . ?
C00N C00R H00G 108.7 . . ?
C00N C00R H00H 108.7 . . ?
C00N C00R C00T 114.3(9) . . ?
H00G C00R H00H 107.6 . . ?
C00T C00R H00G 108.7 . . ?
C00T C00R H00H 108.7 . . ?
O003 C00S C00V 113.0(10) . . ?
O00A C00S O003 122.2(10) . . ?
O00A C00S C00V 124.8(10) . . ?
C00F C00T C00R 110.9(9) . . ?
C00H C00T C00F 100.6(8) . . ?
C00H C00T C00R 106.4(8) . . ?
C01A C00T C00F 113.1(9) . . ?
C01A C00T C00H 112.0(9) . . ?
C01A C00T C00R 113.0(9) . . ?
C016 C00U H00U 119.7 . . ?
C018 C00U H00U 119.7 . . ?
C018 C00U C016 120.7(11) . . ?
N00B C00V C00S 123.1(10) . . ?
N00B C00V C00X 118.1(9) . . ?
C00S C00V C00X 118.8(10) . . ?
N00C C00W C00Q 122.6(9) . . ?
N00C C00W C00Z 118.7(10) . . ?
C00Q C00W C00Z 118.6(10) . . ?
C00M C00X H00X 107.7 . . ?
C00P C00X C00M 104.5(8) . . ?
C00P C00X H00X 107.7 . . ?
C00V C00X C00M 116.2(8) . . ?
C00V C00X C00P 112.6(8) . . ?
C00V C00X H00X 107.7 . . ?
C011 C00Y N00E 123.2(9) . . ?
C011 C00Y C015 119.8(10) . . ?
C015 C00Y N00E 116.9(10) . . ?
C00H C00Z H00Z 107.3 . . ?
C00J C00Z C00H 104.5(8) . . ?
C00J C00Z H00Z 107.3 . . ?
C00W C00Z C00H 113.0(9) . . ?
C00W C00Z C00J 116.9(8) . . ?
C00W C00Z H00Z 107.3 . . ?
C01G C010 C013 120.4(11) . . ?
C01G C010 C01I 116.4(11) . . ?
C01I C010 C013 123.1(11) . . ?
C00Y C011 H011 120.5 . . ?
C00Y C011 C014 119.1(10) . . ?
C014 C011 H011 120.5 . . ?
O1 C012 C01D 114.5(12) . . ?
C014 C012 O1 125.8(13) . . ?
C014 C012 C01D 119.5(12) . . ?
C00K C013 H01A 108.7 . . ?
C00K C013 H01B 108.7 . . ?
C010 C013 C00K 114.4(9) . . ?
C010 C013 H01A 108.7 . . ?
C010 C013 H01B 108.7 . . ?
H01A C013 H01B 107.6 . . ?
C011 C014 H014 119.1 . . ?
C012 C014 C011 121.7(12) . . ?
C012 C014 H014 119.1 . . ?
C00Y C015 H015 119.7 . . ?
C01D C015 C00Y 120.6(11) . . ?
C01D C015 H015 119.7 . . ?
O2 C016 C00U 116.2(12) . . ?
O2 C016 C01E 126.1(12) . . ?
C00U C016 C01E 117.5(11) . . ?
O003 C017 H01C 109.5 . . ?
O003 C017 H01D 109.5 . . ?
O003 C017 C01R 110.6(11) . . ?
H01C C017 H01D 108.1 . . ?
C01R C017 H01C 109.5 . . ?
C01R C017 H01D 109.5 . . ?
C00L C018 H018 119.4 . . ?
C00U C018 C00L 121.1(11) . . ?
C00U C018 H018 119.4 . . ?
C00K C019 H01E 109.5 . . ?
C00K C019 H01F 109.5 . . ?
C00K C019 H01G 109.5 . . ?
H01E C019 H01F 109.5 . . ?
H01E C019 H01G 109.5 . . ?
H01F C019 H01G 109.5 . . ?
C00T C01A H01S 109.5 . . ?
C00T C01A H01T 109.5 . . ?
C00T C01A H01U 109.5 . . ?
H01S C01A H01T 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
C00L C01B H01V 119.1 . . ?
C01E C01B C00L 121.9(11) . . ?
C01E C01B H01V 119.1 . . ?
C00N C01C H01W 117.6 . . ?
C01L C01C C00N 124.8(16) . . ?
C01L C01C H01W 117.6 . . ?
C012 C01D H01H 120.4 . . ?
C015 C01D C012 119.1(11) . . ?
C015 C01D H01H 120.4 . . ?
C016 C01E H01X 119.3 . . ?
C01B C01E C016 121.4(12) . . ?
C01B C01E H01X 119.3 . . ?
C00N C01F Br02 121.9(9) . . ?
C00N C01F C01N 118.6(15) . . ?
C01N C01F Br02 119.5(13) . . ?
C010 C01G H01I 118.4 . . ?
C01O C01G C010 123.2(15) . . ?
C01O C01G H01I 118.4 . . ?
C01J C01H H01J 118.8 . . ?
C01J C01H C01O 122.4(16) . . ?
C01O C01H H01J 118.8 . . ?
C010 C01I Br01 120.0(9) . . ?
C010 C01I C01J 121.4(14) . . ?
C01J C01I Br01 118.5(12) . . ?
C01H C01J C01I 117.7(16) . . ?
C01H C01J H01K 121.1 . . ?
C01I C01J H01K 121.1 . . ?
O006 C01K H01Y 109.5 . . ?
O006 C01K H 109.5 . . ?
O006 C01K C01S 110.6(11) . . ?
H01Y C01K H 108.1 . . ?
C01S C01K H01Y 109.5 . . ?
C01S C01K H 109.5 . . ?
C01C C01L H01Z 120.2 . . ?
C01C C01L C01P 119.7(17) . . ?
C01P C01L H01Z 120.2 . . ?
O1 C01M H01L 109.5 . . ?
O1 C01M H01M 109.5 . . ?
O1 C01M H01N 109.5 . . ?
H01L C01M H01M 109.5 . . ?
H01L C01M H01N 109.5 . . ?
H01M C01M H01N 109.5 . . ?
C01F C01N H01 119.5 . . ?
C01P C01N C01F 121.1(18) . . ?
C01P C01N H01 119.5 . . ?
C01G C01O H01O 120.6 . . ?
C01H C01O C01G 118.7(17) . . ?
C01H C01O H01O 120.6 . . ?
C01L C01P H1 120.5 . . ?
C01N C01P C01L 119.0(16) . . ?
C01N C01P H1 120.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C017 C01R H01P 109.5 . . ?
C017 C01R H01Q 109.5 . . ?
C017 C01R H01R 109.5 . . ?
H01P C01R H01Q 109.5 . . ?
H01P C01R H01R 109.5 . . ?
H01Q C01R H01R 109.5 . . ?
C01K C01S H2 109.5 . . ?
C01K C01S HA 109.5 . . ?
C01K C01S HB 109.5 . . ?
H2 C01S HA 109.5 . . ?
H2 C01S HB 109.5 . . ?
HA C01S HB 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 C01I C01J C01H -179.7(12) . . . . ?
Br02 C01F C01N C01P -178.7(13) . . . . ?
O003 C00S C00V N00B 178.5(9) . . . . ?
O003 C00S C00V C00X -2.6(14) . . . . ?
O004 C00P C00X C00M -165.9(10) . . . . ?
O004 C00P C00X C00V -38.9(14) . . . . ?
O005 C00H C00T C00F 164.5(10) . . . . ?
O005 C00H C00T C00R -79.8(12) . . . . ?
O005 C00H C00T C01A 44.1(14) . . . . ?
O005 C00H C00Z C00J -164.0(10) . . . . ?
O005 C00H C00Z C00W -35.8(15) . . . . ?
O006 C00Q C00W N00C 179.5(10) . . . . ?
O006 C00Q C00W C00Z -1.7(13) . . . . ?
O008 C00F C00J C00Z 178.8(9) . . . . ?
O008 C00F C00T C00H -170.0(9) . . . . ?
O008 C00F C00T C00R 77.7(12) . . . . ?
O008 C00F C00T C01A -50.5(13) . . . . ?
O009 C00Q C00W N00C -1.8(18) . . . . ?
O009 C00Q C00W C00Z 177.0(10) . . . . ?
O00A C00S C00V N00B -1.9(18) . . . . ?
O00A C00S C00V C00X 177.0(10) . . . . ?
N00B N00E C00Y C011 1.9(16) . . . . ?
N00B N00E C00Y C015 -178.2(10) . . . . ?
N00B C00V C00X C00M -114.0(11) . . . . ?
N00B C00V C00X C00P 125.5(10) . . . . ?
N00C N00D C00L C018 -178.4(10) . . . . ?
N00C N00D C00L C01B 2.5(16) . . . . ?
N00C C00W C00Z C00H 124.1(11) . . . . ?
N00C C00W C00Z C00J -114.5(11) . . . . ?
N00D N00C C00W C00Q -1.8(16) . . . . ?
N00D N00C C00W C00Z 179.4(9) . . . . ?
N00D C00L C018 C00U -177.5(11) . . . . ?
N00D C00L C01B C01E 177.1(11) . . . . ?
N00E N00B C00V C00S -0.7(15) . . . . ?
N00E N00B C00V C00X -179.6(9) . . . . ?
N00E C00Y C011 C014 179.3(11) . . . . ?
N00E C00Y C015 C01D -177.0(11) . . . . ?
C00F C00J C00Z C00H -8.8(11) . . . . ?
C00F C00J C00Z C00W -134.6(10) . . . . ?
O2 C016 C01E C01B -178.2(12) . . . . ?
O1 C012 C014 C011 -176.7(11) . . . . ?
O1 C012 C01D C015 179.4(11) . . . . ?
C00J C00F C00T C00H 9.1(11) . . . . ?
C00J C00F C00T C00R -103.2(10) . . . . ?
C00J C00F C00T C01A 128.6(10) . . . . ?
C00K C00P C00X C00M 17.1(10) . . . . ?
C00K C00P C00X C00V 144.1(9) . . . . ?
C00L C01B C01E C016 3.2(18) . . . . ?
C00N C00R C00T C00F -62.3(12) . . . . ?
C00N C00R C00T C00H -170.8(10) . . . . ?
C00N C00R C00T C01A 65.9(13) . . . . ?
C00N C01C C01L C01P -1(2) . . . . ?
C00N C01F C01N C01P 2(2) . . . . ?
C00O C00K C00P O004 166.0(10) . . . . ?
C00O C00K C00P C00X -16.9(10) . . . . ?
C00O C00K C013 C010 -58.3(12) . . . . ?
C00O C00M C00X C00P -10.0(11) . . . . ?
C00O C00M C00X C00V -134.8(10) . . . . ?
C00P C00K C00O O007 -167.6(9) . . . . ?
C00P C00K C00O C00M 10.5(11) . . . . ?
C00P C00K C013 C010 -170.7(9) . . . . ?
C00Q O006 C01K C01S -81.9(14) . . . . ?
C00Q C00W C00Z C00H -54.8(12) . . . . ?
C00Q C00W C00Z C00J 66.6(13) . . . . ?
C00R C00N C01C C01L 178.4(13) . . . . ?
C00R C00N C01F Br02 1.7(16) . . . . ?
C00R C00N C01F C01N -179.2(12) . . . . ?
C00S O003 C017 C01R -80.0(14) . . . . ?
C00S C00V C00X C00M 67.1(13) . . . . ?
C00S C00V C00X C00P -53.5(12) . . . . ?
C00T C00F C00J C00Z -0.2(12) . . . . ?
C00T C00H C00Z C00J 15.1(11) . . . . ?
C00T C00H C00Z C00W 143.3(9) . . . . ?
C00U C016 C01E C01B -4.1(18) . . . . ?
C00V N00B N00E C00Y -179.5(10) . . . . ?
C00W N00C N00D C00L -179.2(10) . . . . ?
C00X C00M C00O O007 177.8(9) . . . . ?
C00X C00M C00O C00K -0.3(12) . . . . ?
C00Y C011 C014 C012 -0.2(17) . . . . ?
C00Y C015 C01D C012 -4.3(19) . . . . ?
C00Z C00H C00T C00F -14.6(10) . . . . ?
C00Z C00H C00T C00R 101.1(10) . . . . ?
C00Z C00H C00T C01A -135.0(9) . . . . ?
C010 C01G C01O C01H -1(2) . . . . ?
C010 C01I C01J C01H -3(2) . . . . ?
C011 C00Y C015 C01D 3.0(18) . . . . ?
C013 C00K C00O O007 76.5(12) . . . . ?
C013 C00K C00O C00M -105.4(10) . . . . ?
C013 C00K C00P O004 -75.9(13) . . . . ?
C013 C00K C00P C00X 101.1(9) . . . . ?
C013 C010 C01G C01O -179.9(12) . . . . ?
C013 C010 C01I Br01 -1.5(15) . . . . ?
C013 C010 C01I C01J -178.5(12) . . . . ?
C014 C012 C01D C015 3.5(19) . . . . ?
C015 C00Y C011 C014 -0.7(16) . . . . ?
C016 C00U C018 C00L -2.8(19) . . . . ?
C017 O003 C00S O00A -6.1(15) . . . . ?
C017 O003 C00S C00V 173.5(9) . . . . ?
C018 C00L C01B C01E -2.0(16) . . . . ?
C018 C00U C016 O2 178.6(11) . . . . ?
C018 C00U C016 C01E 3.8(19) . . . . ?
C019 C00K C00O O007 -48.8(13) . . . . ?
C019 C00K C00O C00M 129.3(10) . . . . ?
C019 C00K C00P O004 46.7(14) . . . . ?
C019 C00K C00P C00X -136.3(9) . . . . ?
C019 C00K C013 C010 67.1(12) . . . . ?
C01B C00L C018 C00U 1.7(17) . . . . ?
C01C C00N C00R C00T -80.5(14) . . . . ?
C01C C00N C01F Br02 -179.9(9) . . . . ?
C01C C00N C01F C01N -0.8(18) . . . . ?
C01C C01L C01P C01N 2(3) . . . . ?
C01D C012 C014 C011 -1.2(19) . . . . ?
C01F C00N C00R C00T 97.7(13) . . . . ?
C01F C00N C01C C01L 0(2) . . . . ?
C01F C01N C01P C01L -3(3) . . . . ?
C01G C010 C013 C00K -83.7(13) . . . . ?
C01G C010 C01I Br01 -179.3(9) . . . . ?
C01G C010 C01I C01J 3.7(18) . . . . ?
C01I C010 C013 C00K 98.6(13) . . . . ?
C01I C010 C01G C01O -2.1(19) . . . . ?
C01J C01H C01O C01G 2(3) . . . . ?
C01K O006 C00Q O009 -4.4(15) . . . . ?
C01K O006 C00Q C00W 174.3(9) . . . . ?
C01M O1 C012 C014 -9(2) . . . . ?
C01M O1 C012 C01D 175.0(12) . . . . ?
C01O C01H C01J C01I 0(3) . . . . ?
C1 O2 C016 C00U 176.7(12) . . . . ?
C1 O2 C016 C01E -9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
