# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1031426'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H16 Br2 N2 O5 U1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C21 H16 Br2 N2 O5 U1'
_chemical_formula_weight         774.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   13.7720(6)
_cell_length_b                   7.2047(3)
_cell_length_c                   22.2442(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.684(4)
_cell_angle_gamma                90
_cell_volume                     2114.22(16)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.7937(5) 1 0 0 0 1 0 0 0 1
2 0.2063(5) 1.0025 0 -0.0001 -0.0019 -1.0026 0.0009 0.3573 0 -1.0029
_cell_formula_units_Z            4

_cell_measurement_reflns_used    12300
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      29.15
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.4315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1432

_exptl_absorpt_coefficient_mu    11.494
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.104
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            red
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a	
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_T_max  0.323
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            9132
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_full        28.89
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             9045
_reflns_number_gt                7327
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.1087
_refine_ls_R_factor_all          0.0511
_refine_ls_wR_factor_ref         0.1131
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_goodness_of_fit_gt    1.93
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         9045
_refine_ls_number_parameters     144
_refine_ls_number_restraints     1
_refine_ls_number_constraints    61
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0012
_refine_diff_density_max         2.21
_refine_diff_density_min         -2.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
U -9.6767 9.6646 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
H1o1m . O1m . 0.86 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.890404(17) 0.08843(3) 0.089206(10) Uani 0.00710(7) 4 1 d . . .
Br1 Br 1.45071(5) 0.30834(10) 0.29803(3) Uani 0.0228(2) 4 1 d . . .
Br2 Br 0.52175(5) 0.85845(9) -0.06553(3) Uani 0.0153(2) 4 1 d . . .
O1u O 0.9244(3) 0.3098(6) 0.06545(18) Uiso 0.0106(9) 4 1 d . . .
O2u O 0.8530(3) -0.1269(6) 0.11630(19) Uiso 0.0108(9) 4 1 d . . .
O1 O 1.0640(3) 0.0304(6) 0.11580(19) Uiso 0.0123(9) 4 1 d . . .
O2 O 0.7378(3) 0.1355(5) 0.02002(19) Uiso 0.0105(8) 4 1 d . . .
N1 N 0.9658(4) 0.1563(7) 0.2070(2) Uiso 0.0102(10) 4 1 d . . .
N2 N 0.7789(4) 0.2664(7) 0.1413(2) Uiso 0.0075(9) 4 1 d . . .
C1 C 0.8901(5) 0.1655(8) 0.2403(3) Uiso 0.0097(11) 4 1 d . . .
C2 C 0.7930(4) 0.2213(8) 0.2053(3) Uiso 0.0100(12) 4 1 d . . .
C3 C 0.7130(5) 0.2232(9) 0.2328(3) Uiso 0.0149(13) 4 1 d . . .
C4 C 0.7342(5) 0.1726(9) 0.2956(3) Uiso 0.0151(13) 4 1 d . . .
C5 C 0.8302(5) 0.1222(8) 0.3308(3) Uiso 0.0135(13) 4 1 d . . .
C6 C 0.9093(5) 0.1165(8) 0.3041(3) Uiso 0.0137(13) 4 1 d . . .
C7 C 1.0602(4) 0.1801(8) 0.2387(3) Uiso 0.0073(11) 4 1 d . . .
C8 C 1.1475(4) 0.1630(8) 0.2163(3) Uiso 0.0080(11) 4 1 d . . .
C9 C 1.1467(5) 0.0921(8) 0.1566(3) Uiso 0.0087(12) 4 1 d . . .
C10 C 1.2416(5) 0.0863(8) 0.1417(3) Uiso 0.0112(12) 4 1 d . . .
C11 C 1.3301(5) 0.1492(8) 0.1837(3) Uiso 0.0114(12) 4 1 d . . .
C12 C 1.3287(4) 0.2179(8) 0.2418(3) Uiso 0.0114(12) 4 1 d . . .
C13 C 1.2400(4) 0.2252(8) 0.2590(3) Uiso 0.0092(11) 4 1 d . . .
C14 C 0.7136(5) 0.3921(8) 0.1140(3) Uiso 0.0130(13) 4 1 d . . .
C15 C 0.6827(5) 0.4327(8) 0.0477(3) Uiso 0.0103(12) 4 1 d . . .
C16 C 0.6934(5) 0.2958(8) 0.0030(3) Uiso 0.0117(12) 4 1 d . . .
C17 C 0.6479(5) 0.3342(9) -0.0614(3) Uiso 0.0132(13) 4 1 d . . .
C18 C 0.5990(5) 0.5011(9) -0.0810(3) Uiso 0.0141(13) 4 1 d . . .
C19 C 0.5913(5) 0.6344(8) -0.0364(3) Uiso 0.0115(12) 4 1 d . . .
C20 C 0.6299(5) 0.5977(8) 0.0269(3) Uiso 0.0124(13) 4 1 d . . .
O1m O 0.9092(3) -0.1030(6) 0.00130(20) Uiso 0.0116(9) 4 1 d . . .
C2m C 0.8876(5) -0.2989(9) -0.0042(3) Uiso 0.0185(14) 4 1 d . . .
H1c3 H 0.645777 0.258329 0.208979 Uiso 0.0179 4 1 d . . .
H1c4 H 0.680252 0.172908 0.31495 Uiso 0.0181 4 1 d . . .
H1c5 H 0.842288 0.090686 0.374258 Uiso 0.0162 4 1 d . . .
H1c6 H 0.976046 0.079921 0.328447 Uiso 0.0164 4 1 d . . .
H1c7 H 1.072884 0.212764 0.282153 Uiso 0.0087 4 1 d . . .
H1c10 H 1.243465 0.037766 0.101835 Uiso 0.0134 4 1 d . . .
H1c11 H 1.392621 0.14549 0.172667 Uiso 0.0136 4 1 d . . .
H1c13 H 1.240661 0.271966 0.299541 Uiso 0.0111 4 1 d . . .
H1c14 H 0.683249 0.464126 0.140137 Uiso 0.0156 4 1 d . . .
H1c17 H 0.650996 0.242587 -0.092113 Uiso 0.0159 4 1 d . . .
H1c18 H 0.570545 0.525792 -0.124993 Uiso 0.0169 4 1 d . . .
H1c20 H 0.620535 0.686239 0.056993 Uiso 0.0149 4 1 d . . .
H1c2m H 0.907136 -0.348453 -0.039046 Uiso 0.0222 4 1 d . . .
H2c2m H 0.924813 -0.360531 0.033678 Uiso 0.0222 4 1 d . . .
H3c2m H 0.81628 -0.318257 -0.010837 Uiso 0.0222 4 1 d . . .
H1o1m H 0.922(5) -0.060(8) -0.0318(18) Uiso 0.0139 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1u . . 1.784(4) ?
U1 O2u . . 1.792(4) ?
Br1 C12 . . 1.899(5) ?
Br2 C19 . . 1.894(6) ?
O1 C9 . . 1.313(7) ?
O2 C16 . . 1.311(7) ?
N1 C1 . . 1.443(9) ?
N1 C7 . . 1.301(7) ?
N2 C2 . . 1.419(8) ?
N2 C14 . . 1.298(7) ?
C1 C2 . . 1.399(8) ?
C1 C6 . . 1.410(8) ?
C2 C3 . . 1.405(10) ?
C3 C4 . . 1.390(9) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.379(8) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.384(10) ?
C5 H1c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
C7 C8 . . 1.433(9) ?
C7 H1c7 . . 0.96 ?
C8 C9 . . 1.421(9) ?
C8 C13 . . 1.425(7) ?
C9 C10 . . 1.438(10) ?
C10 C11 . . 1.383(8) ?
C10 H1c10 . . 0.96 ?
C11 C12 . . 1.389(9) ?
C11 H1c11 . . 0.96 ?
C12 C13 . . 1.383(9) ?
C13 H1c13 . . 0.96 ?
C14 C15 . . 1.443(9) ?
C14 H1c14 . . 0.96 ?
C15 C16 . . 1.437(9) ?
C15 C20 . . 1.401(8) ?
C16 C17 . . 1.416(8) ?
C17 C18 . . 1.386(9) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.407(9) ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.380(8) ?
C20 H1c20 . . 0.96 ?
O1m C2m . . 1.440(8) ?
O1m H1o1m . . 0.86(5) ?
C2m H1c2m . . 0.96 ?
C2m H2c2m . . 0.96 ?
C2m H3c2m . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1u U1 O2u . . . 176.6(2) ?
C1 N1 C7 . . . 118.2(5) ?
C2 N2 C14 . . . 120.4(6) ?
N1 C1 C2 . . . 116.3(5) ?
N1 C1 C6 . . . 123.3(5) ?
C2 C1 C6 . . . 120.4(6) ?
N2 C2 C1 . . . 117.3(6) ?
N2 C2 C3 . . . 122.5(5) ?
C1 C2 C3 . . . 120.2(5) ?
C2 C3 C4 . . . 118.1(5) ?
C2 C3 H1c3 . . . 120.97 ?
C4 C3 H1c3 . . . 120.97 ?
C3 C4 C5 . . . 122.0(7) ?
C3 C4 H1c4 . . . 118.99 ?
C5 C4 H1c4 . . . 118.99 ?
C4 C5 C6 . . . 120.6(6) ?
C4 C5 H1c5 . . . 119.7 ?
C6 C5 H1c5 . . . 119.71 ?
C1 C6 C5 . . . 118.7(5) ?
C1 C6 H1c6 . . . 120.64 ?
C5 C6 H1c6 . . . 120.64 ?
N1 C7 C8 . . . 127.5(5) ?
N1 C7 H1c7 . . . 116.27 ?
C8 C7 H1c7 . . . 116.27 ?
C7 C8 C9 . . . 125.1(5) ?
C7 C8 C13 . . . 114.8(5) ?
C9 C8 C13 . . . 120.1(6) ?
O1 C9 C8 . . . 122.6(6) ?
O1 C9 C10 . . . 119.8(6) ?
C8 C9 C10 . . . 117.6(5) ?
C9 C10 C11 . . . 121.2(6) ?
C9 C10 H1c10 . . . 119.38 ?
C11 C10 H1c10 . . . 119.38 ?
C10 C11 C12 . . . 120.0(6) ?
C10 C11 H1c11 . . . 120.01 ?
C12 C11 H1c11 . . . 120.01 ?
Br1 C12 C11 . . . 119.3(5) ?
Br1 C12 C13 . . . 119.3(4) ?
C11 C12 C13 . . . 121.4(5) ?
C8 C13 C12 . . . 119.7(6) ?
C8 C13 H1c13 . . . 120.15 ?
C12 C13 H1c13 . . . 120.15 ?
N2 C14 C15 . . . 125.5(6) ?
N2 C14 H1c14 . . . 117.25 ?
C15 C14 H1c14 . . . 117.25 ?
C14 C15 C16 . . . 120.6(5) ?
C14 C15 C20 . . . 118.8(6) ?
C16 C15 C20 . . . 120.1(5) ?
O2 C16 C15 . . . 122.5(5) ?
O2 C16 C17 . . . 119.9(6) ?
C15 C16 C17 . . . 117.5(5) ?
C16 C17 C18 . . . 121.5(6) ?
C16 C17 H1c17 . . . 119.26 ?
C18 C17 H1c17 . . . 119.26 ?
C17 C18 C19 . . . 119.9(5) ?
C17 C18 H1c18 . . . 120.07 ?
C19 C18 H1c18 . . . 120.07 ?
Br2 C19 C18 . . . 118.3(4) ?
Br2 C19 C20 . . . 121.4(5) ?
C18 C19 C20 . . . 120.3(6) ?
C15 C20 C19 . . . 120.7(6) ?
C15 C20 H1c20 . . . 119.65 ?
C19 C20 H1c20 . . . 119.65 ?
C2m O1m H1o1m . . . 112(4) ?
O1m C2m H1c2m . . . 109.47 ?
O1m C2m H2c2m . . . 109.47 ?
O1m C2m H3c2m . . . 109.47 ?
H1c2m C2m H2c2m . . . 109.47 ?
H1c2m C2m H3c2m . . . 109.47 ?
H2c2m C2m H3c2m . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H1c7 O2u . . 2_755 0.96 2.48 3.398(7) 159.83 ?
C2m H2c2m O1u . . 1_545 0.96 2.48 3.187(7) 130.47 ?
O1m H1o1m O1 . . 3_755 0.86(5) 1.95(5) 2.783(6) 164(5) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1063191'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H20 Br2 N2 O2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H20 Br2 N2 O2'
_chemical_formula_weight         480.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_cell_length_a                   5.8929(3)
_cell_length_b                   18.6661(11)
_cell_length_c                   9.0072(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.252(6)
_cell_angle_gamma                90
_cell_volume                     989.17(12)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.5036(6) 1 0 0 0 1 0 0 0 1
2 0.4964(6) -1 0.0013 0.1729 0 -1 0 0 0 1
_cell_formula_units_Z            2

_cell_measurement_reflns_used    6279
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      28.9
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             480

_exptl_absorpt_coefficient_mu    4.121
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.183
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a	
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_T_max  0.509
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            7584
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_full        28.85
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             7557
_reflns_number_gt                5769
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_gt          0.0765
_refine_ls_R_factor_all          0.0453
_refine_ls_wR_factor_ref         0.0814
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_goodness_of_fit_gt    1.30
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         7557
_refine_ls_number_parameters     242
_refine_ls_number_restraints     3
_refine_ls_number_constraints    75
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0419
_refine_ls_shift/su_mean         0.0023
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  2295 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
H1o1 . O1 . 0.84 0.05
H1o2 . O2 . 0.84 0.01

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C9 . O1 . H1o1 . 109.47 0.1

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.27815(6) 0.563629(18) 0.66731(4) Uani 0.02390(15) 2 1 d . . .
Br2 Br 0.26148(6) 1.137157(18) 0.66740(5) Uani 0.02759(16) 2 1 d . . .
N1 N 0.0993(5) 0.78047(15) 1.2118(3) Uani 0.0163(10) 2 1 d . . .
N2 N 0.3464(5) 0.91623(16) 1.2213(4) Uani 0.0194(10) 2 1 d . . .
O1 O -0.2618(5) 0.76686(16) 1.0284(4) Uani 0.0281(10) 2 1 d . . .
O2 O 0.7092(4) 0.91792(15) 1.0742(3) Uani 0.0251(10) 2 1 d . . .
C1 C 0.2204(6) 0.8090(3) 1.3463(5) Uani 0.0172(15) 2 1 d . . .
C2 C 0.2102(7) 0.8914(3) 1.3424(4) Uani 0.0166(15) 2 1 d . . .
C3 C 0.3115(7) 0.92230(18) 1.4880(4) Uani 0.0231(13) 2 1 d . . .
C4 C 0.1971(7) 0.8931(3) 1.6232(5) Uani 0.0278(16) 2 1 d . . .
C5 C 0.2160(8) 0.8112(3) 1.6254(6) Uani 0.0328(17) 2 1 d . . .
C6 C 0.1092(7) 0.7798(2) 1.4832(4) Uani 0.0270(14) 2 1 d . . .
C7 C 0.2020(7) 0.7350(3) 1.1303(5) Uani 0.0185(13) 2 1 d . . .
C8 C 0.0899(6) 0.70272(19) 1.0001(4) Uani 0.0149(11) 2 1 d . . .
C9 C -0.1334(6) 0.72136(19) 0.9503(4) Uani 0.0176(11) 2 1 d . . .
C10 C -0.2331(7) 0.6913(2) 0.8225(4) Uani 0.0191(12) 2 1 d . . .
C11 C -0.1106(6) 0.64336(19) 0.7396(4) Uani 0.0184(11) 2 1 d . . .
C12 C 0.1091(6) 0.6267(2) 0.7864(4) Uani 0.0156(11) 2 1 d . . .
C13 C 0.2107(6) 0.6554(2) 0.9142(4) Uani 0.0151(12) 2 1 d . . .
C14 C 0.2567(6) 0.9633(2) 1.1335(5) Uani 0.0150(13) 2 1 d . . .
C15 C 0.3861(6) 0.99035(19) 1.0098(4) Uani 0.0143(11) 2 1 d . . .
C16 C 0.6021(6) 0.96546(18) 0.9827(4) Uani 0.0163(11) 2 1 d . . .
C17 C 0.7116(6) 0.9895(2) 0.8596(5) Uani 0.0226(13) 2 1 d . . .
C18 C 0.6118(6) 1.04087(19) 0.7651(4) Uani 0.0215(12) 2 1 d . . .
C19 C 0.4007(6) 1.0666(2) 0.7953(4) Uani 0.0174(11) 2 1 d . . .
C20 C 0.2876(6) 1.0435(2) 0.9153(4) Uani 0.0174(12) 2 1 d . . .
H1o1 H -0.190(4) 0.7799(19) 1.102(4) Uiso 0.0338 2 1 d . . .
H1o2 H 0.618(5) 0.909(2) 1.141(3) Uiso 0.0301 2 1 d . . .
H1c1 H 0.376914 0.794432 1.350752 Uiso 0.0207 2 1 d . . .
H1c2 H 0.054958 0.90656 1.327789 Uiso 0.0199 2 1 d . . .
H1c3 H 0.298469 0.973519 1.485827 Uiso 0.0277 2 1 d . . .
H2c3 H 0.47121 0.911881 1.497328 Uiso 0.0277 2 1 d . . .
H1c4 H 0.270919 0.912341 1.712193 Uiso 0.0334 2 1 d . . .
H2c4 H 0.039716 0.906676 1.61761 Uiso 0.0334 2 1 d . . .
H1c5 H 0.373222 0.797615 1.635829 Uiso 0.0393 2 1 d . . .
H2c5 H 0.140299 0.792623 1.708803 Uiso 0.0393 2 1 d . . .
H1c6 H -0.050257 0.790592 1.476023 Uiso 0.0324 2 1 d . . .
H2c6 H 0.12376 0.728522 1.485772 Uiso 0.0324 2 1 d . . .
H1c7 H 0.356929 0.722442 1.157069 Uiso 0.0222 2 1 d . . .
H1c10 H -0.386597 0.703348 0.790854 Uiso 0.0229 2 1 d . . .
H1c11 H -0.178808 0.622186 0.65071 Uiso 0.0221 2 1 d . . .
H1c13 H 0.364622 0.642927 0.944201 Uiso 0.0182 2 1 d . . .
H1c14 H 0.106431 0.98088 1.147836 Uiso 0.0179 2 1 d . . .
H1c17 H 0.857991 0.970379 0.839538 Uiso 0.0271 2 1 d . . .
H1c18 H 0.688493 1.057957 0.680812 Uiso 0.0258 2 1 d . . .
H1c20 H 0.142154 1.063455 0.934891 Uiso 0.0209 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C12 . . 1.910(4) ?
Br2 C19 . . 1.905(4) ?
N1 C1 . . 1.471(5) ?
N1 C7 . . 1.294(5) ?
N2 C2 . . 1.465(5) ?
N2 C14 . . 1.277(5) ?
O1 C9 . . 1.360(5) ?
O1 H1o1 . . 0.81(3) ?
O2 C16 . . 1.344(4) ?
O2 H1o2 . . 0.84(3) ?
C1 C2 . . 1.539(8) ?
C1 C6 . . 1.529(6) ?
C1 H1c1 . . 0.9602 ?
C2 C3 . . 1.523(5) ?
C2 H1c2 . . 0.9598 ?
C3 C4 . . 1.526(6) ?
C3 H1c3 . . 0.9593 ?
C3 H2c3 . . 0.9601 ?
C4 C5 . . 1.533(7) ?
C4 H1c4 . . 0.9597 ?
C4 H2c4 . . 0.9598 ?
C5 C6 . . 1.513(6) ?
C5 H1c5 . . 0.9602 ?
C5 H2c5 . . 0.9602 ?
C6 H1c6 . . 0.9599 ?
C6 H2c6 . . 0.9607 ?
C7 C8 . . 1.445(6) ?
C7 H1c7 . . 0.9602 ?
C8 C9 . . 1.409(5) ?
C8 C13 . . 1.396(5) ?
C9 C10 . . 1.382(5) ?
C10 C11 . . 1.393(5) ?
C10 H1c10 . . 0.9598 ?
C11 C12 . . 1.374(5) ?
C11 H1c11 . . 0.9603 ?
C12 C13 . . 1.376(5) ?
C13 H1c13 . . 0.9602 ?
C14 C15 . . 1.474(6) ?
C14 H1c14 . . 0.9598 ?
C15 C16 . . 1.390(5) ?
C15 C20 . . 1.411(5) ?
C16 C17 . . 1.389(5) ?
C17 C18 . . 1.390(5) ?
C17 H1c17 . . 0.9603 ?
C18 C19 . . 1.375(5) ?
C18 H1c18 . . 0.9598 ?
C19 C20 . . 1.371(5) ?
C20 H1c20 . . 0.9597 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C7 . . . 118.9(3) ?
C2 N2 C14 . . . 117.0(3) ?
C9 O1 H1o1 . . . 109(2) ?
C16 O2 H1o2 . . . 105(2) ?
N1 C1 C2 . . . 109.0(3) ?
N1 C1 C6 . . . 109.0(3) ?
N1 C1 H1c1 . . . 110.59 ?
C2 C1 C6 . . . 110.9(4) ?
C2 C1 H1c1 . . . 108.66 ?
C6 C1 H1c1 . . . 108.67 ?
N2 C2 C1 . . . 108.1(3) ?
N2 C2 C3 . . . 108.4(3) ?
N2 C2 H1c2 . . . 111.28 ?
C1 C2 C3 . . . 110.2(3) ?
C1 C2 H1c2 . . . 109.49 ?
C3 C2 H1c2 . . . 109.25 ?
C2 C3 C4 . . . 112.5(3) ?
C2 C3 H1c3 . . . 109.47 ?
C2 C3 H2c3 . . . 109.45 ?
C4 C3 H1c3 . . . 109.47 ?
C4 C3 H2c3 . . . 109.45 ?
H1c3 C3 H2c3 . . . 106.29 ?
C3 C4 C5 . . . 109.3(4) ?
C3 C4 H1c4 . . . 109.49 ?
C3 C4 H2c4 . . . 109.49 ?
C5 C4 H1c4 . . . 109.43 ?
C5 C4 H2c4 . . . 109.43 ?
H1c4 C4 H2c4 . . . 109.64 ?
C4 C5 C6 . . . 110.5(4) ?
C4 C5 H1c5 . . . 109.51 ?
C4 C5 H2c5 . . . 109.51 ?
C6 C5 H1c5 . . . 109.45 ?
C6 C5 H2c5 . . . 109.45 ?
H1c5 C5 H2c5 . . . 108.43 ?
C1 C6 C5 . . . 111.6(4) ?
C1 C6 H1c6 . . . 109.49 ?
C1 C6 H2c6 . . . 109.47 ?
C5 C6 H1c6 . . . 109.49 ?
C5 C6 H2c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 107.26 ?
N1 C7 C8 . . . 121.8(3) ?
N1 C7 H1c7 . . . 119.14 ?
C8 C7 H1c7 . . . 119.09 ?
C7 C8 C9 . . . 122.1(3) ?
C7 C8 C13 . . . 119.3(3) ?
C9 C8 C13 . . . 118.5(3) ?
O1 C9 C8 . . . 121.8(3) ?
O1 C9 C10 . . . 117.6(3) ?
C8 C9 C10 . . . 120.6(3) ?
C9 C10 C11 . . . 119.9(4) ?
C9 C10 H1c10 . . . 120.05 ?
C11 C10 H1c10 . . . 120 ?
C10 C11 C12 . . . 119.3(3) ?
C10 C11 H1c11 . . . 120.39 ?
C12 C11 H1c11 . . . 120.35 ?
Br1 C12 C11 . . . 118.6(3) ?
Br1 C12 C13 . . . 119.6(3) ?
C11 C12 C13 . . . 121.7(3) ?
C8 C13 C12 . . . 119.9(3) ?
C8 C13 H1c13 . . . 120.06 ?
C12 C13 H1c13 . . . 120.02 ?
N2 C14 C15 . . . 119.4(3) ?
N2 C14 H1c14 . . . 120.3 ?
C15 C14 H1c14 . . . 120.35 ?
C14 C15 C16 . . . 122.4(3) ?
C14 C15 C20 . . . 119.0(3) ?
C16 C15 C20 . . . 118.6(3) ?
O2 C16 C15 . . . 121.1(3) ?
O2 C16 C17 . . . 118.7(3) ?
C15 C16 C17 . . . 120.3(3) ?
C16 C17 C18 . . . 120.8(4) ?
C16 C17 H1c17 . . . 119.57 ?
C18 C17 H1c17 . . . 119.61 ?
C17 C18 C19 . . . 118.4(4) ?
C17 C18 H1c18 . . . 120.79 ?
C19 C18 H1c18 . . . 120.84 ?
Br2 C19 C18 . . . 119.0(3) ?
Br2 C19 C20 . . . 118.8(3) ?
C18 C19 C20 . . . 122.2(3) ?
C15 C20 C19 . . . 119.6(3) ?
C15 C20 H1c20 . . . 120.16 ?
C19 C20 H1c20 . . . 120.21 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1o1 N1 . . . 0.81(3) 1.92(3) 2.630(4) 147(3) ?
O2 H1o2 N2 . . . 0.84(3) 1.80(3) 2.579(4) 153(3) ?
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1063192'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H24 Br2 N2 O5 S1 U1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C22 H24 Br2 N2 O5 S1 U1'
_chemical_formula_weight         826.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_cell_length_a                   12.9681(6)
_cell_length_b                   8.6124(4)
_cell_length_c                   24.0605(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.035(4)
_cell_angle_gamma                90
_cell_volume                     2607.0(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.84(10) 1 0 0 0 1 0 0 0 1
2 -0.11(7) 1.009 0.0104 -0.0807 -0.026 1 0.0236 0.0231 -0.0013 0.9893
3 -0.027(9) -1 0 0 0 -1 0 0 0 -1
4 0.29(7) -1.009 -0.0104 0.0807 0.026 -1 -0.0236 -0.0231 0.0013 -0.9893

_cell_formula_units_Z            4

_cell_measurement_reflns_used    7944
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      29.1
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1552

_exptl_absorpt_coefficient_mu    9.406
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.088
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a	
   Analytical numeric absorption correction based on crystal shape
;
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_T_max  0.46
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            22973
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_full        27.6
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             12121
_reflns_number_gt                9608
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_gt          0.1211
_refine_ls_R_factor_all          0.0687
_refine_ls_wR_factor_ref         0.1340
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_goodness_of_fit_gt    1.38
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         12121
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_number_constraints    193
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0316
_refine_ls_shift/su_mean         0.0018
_refine_diff_density_max         5.22
_refine_diff_density_min         -4.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  5315 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.29(7)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
U -9.6767 9.6646 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1a U 0.92387(3) 0.92143(4) 0.871272(18) Uani 0.01369(14) 2 1 d . . .
U1b U 0.56983(3) 0.36632(4) 0.626352(18) Uani 0.01377(14) 2 1 d . . .
Br1a Br 0.60248(12) 0.75937(18) 1.10366(6) Uani 0.0331(5) 2 1 d . . .
Br2a Br 1.20937(12) 0.32290(17) 0.72549(7) Uani 0.0352(5) 2 1 d . . .
Br1b Br 0.30957(13) 0.95029(17) 0.79325(7) Uani 0.0364(5) 2 1 d . . .
Br2b Br 0.87545(12) 0.5768(2) 0.39417(7) Uani 0.0394(5) 2 1 d . . .
S1a S 0.6654(2) 0.9332(4) 0.78701(13) Uani 0.0209(9) 2 1 d . . .
S1b S 0.8291(3) 0.3519(4) 0.70841(13) Uani 0.0198(9) 2 1 d . . .
O1a O 0.9733(6) 1.1150(10) 0.8778(3) Uiso 0.0150(18) 2 1 d . . .
O2a O 0.8789(7) 0.7259(10) 0.8651(4) Uiso 0.0185(19) 2 1 d . . .
O3a O 0.7922(7) 0.9860(10) 0.9146(3) Uiso 0.0195(19) 2 1 d . . .
O4a O 0.9951(6) 0.8852(11) 0.7965(3) Uiso 0.0198(19) 2 1 d . . .
O5a O 0.7790(7) 0.9932(11) 0.7939(4) Uiso 0.026(2) 2 1 d . . .
O1b O 0.6170(7) 0.5635(10) 0.6331(4) Uiso 0.0183(19) 2 1 d . . .
O2b O 0.5206(6) 0.1701(10) 0.6183(3) Uiso 0.0143(18) 2 1 d . . .
O3b O 0.4960(7) 0.3956(10) 0.7003(3) Uiso 0.0205(19) 2 1 d . . .
O4b O 0.7046(7) 0.3054(10) 0.5834(3) Uiso 0.0172(18) 2 1 d . . .
O5b O 0.7146(7) 0.2932(10) 0.7031(3) Uiso 0.0185(19) 2 1 d . . .
C1a C 1.1023(8) 0.8446(13) 1.0049(4) Uiso 0.015(2) 2 1 d . . .
C2a C 1.1673(8) 0.8940(12) 0.9620(4) Uiso 0.010(2) 2 1 d . . .
C3a C 1.2850(9) 0.8741(15) 0.9840(5) Uiso 0.023(3) 2 1 d . . .
C4a C 1.3249(10) 0.9525(14) 1.0397(5) Uiso 0.023(3) 2 1 d . . .
C5a C 1.2641(10) 0.9074(15) 1.0839(5) Uiso 0.028(3) 2 1 d . . .
C6a C 1.1478(9) 0.9300(14) 1.0619(4) Uiso 0.014(2) 2 1 d . . .
N7a N 0.9880(7) 0.8763(11) 0.9803(4) Uiso 0.0103(19) 2 1 d . . .
C8a C 0.9278(8) 0.8493(13) 1.0155(4) Uiso 0.011(2) 2 1 d . . .
C9a C 0.8126(9) 0.8696(15) 1.0051(5) Uiso 0.018(2) 2 1 d . . .
C10a C 0.7516(9) 0.9367(15) 0.9550(5) Uiso 0.017(2) 2 1 d . . .
C11a C 0.6415(10) 0.9473(15) 0.9511(5) Uiso 0.026(3) 2 1 d . . .
C12a C 0.5959(10) 0.8950(13) 0.9939(5) Uiso 0.020(3) 2 1 d . . .
C13a C 0.6625(10) 0.8328(14) 1.0444(5) Uiso 0.020(3) 2 1 d . . .
C14a C 0.7692(10) 0.8206(14) 1.0501(5) Uiso 0.019(3) 2 1 d . . .
N15a N 1.1118(8) 0.8311(12) 0.9050(4) Uiso 0.021(2) 2 1 d . . .
C16a C 1.1621(9) 0.7319(13) 0.8794(5) Uiso 0.015(2) 2 1 d . . .
C17a C 1.1184(10) 0.6752(15) 0.8219(5) Uiso 0.020(3) 2 1 d . . .
C18a C 1.0432(10) 0.7596(16) 0.7816(5) Uiso 0.018(3) 2 1 d . . .
C19a C 1.0172(12) 0.7081(18) 0.7238(6) Uiso 0.033(4) 2 1 d . . .
C20a C 1.0671(11) 0.5836(16) 0.7091(6) Uiso 0.029(3) 2 1 d . . .
C21a C 1.1413(11) 0.4974(17) 0.7487(6) Uiso 0.028(3) 2 1 d . . .
C22a C 1.1698(10) 0.5510(14) 0.8035(5) Uiso 0.022(3) 2 1 d . . .
C23a C 0.5880(10) 1.1031(16) 0.7870(6) Uiso 0.028(3) 2 1 d . . .
C24a C 0.6248(11) 0.8916(18) 0.7134(6) Uiso 0.032(3) 2 1 d . . .
C1b C 0.3330(9) 0.4919(13) 0.5302(5) Uiso 0.017(2) 2 1 d . . .
C2b C 0.3868(8) 0.3708(13) 0.4997(4) Uiso 0.013(2) 2 1 d . . .
C3b C 0.3384(10) 0.3708(16) 0.4361(5) Uiso 0.025(3) 2 1 d . . .
C4b C 0.2203(9) 0.3265(14) 0.4239(5) Uiso 0.024(3) 2 1 d . . .
C5b C 0.1620(10) 0.4384(14) 0.4545(5) Uiso 0.027(3) 2 1 d . . .
C6b C 0.2143(10) 0.4548(14) 0.5186(5) Uiso 0.026(3) 2 1 d . . .
N7b N 0.3855(7) 0.4955(10) 0.5906(4) Uiso 0.0115(19) 2 1 d . . .
C8b C 0.3504(10) 0.5960(15) 0.6215(5) Uiso 0.023(3) 2 1 d . . .
C9b C 0.3834(10) 0.6199(15) 0.6827(5) Uiso 0.019(3) 2 1 d . . .
C10b C 0.4553(10) 0.5242(16) 0.7207(5) Uiso 0.018(3) 2 1 d . . .
C11b C 0.4800(10) 0.5548(16) 0.7796(5) Uiso 0.023(3) 2 1 d . . .
C12b C 0.4369(11) 0.6846(17) 0.8008(6) Uiso 0.030(3) 2 1 d . . .
C13b C 0.3679(10) 0.7749(15) 0.7625(5) Uiso 0.022(3) 2 1 d . . .
C14b C 0.3417(10) 0.7509(15) 0.7061(5) Uiso 0.021(3) 2 1 d . . .
N15b N 0.5032(8) 0.3905(12) 0.5183(4) Uiso 0.016(2) 2 1 d . . .
C16b C 0.5550(9) 0.4155(14) 0.4814(5) Uiso 0.016(2) 2 1 d . . .
C17b C 0.6706(9) 0.4279(14) 0.4925(4) Uiso 0.013(2) 2 1 d . . .
C18b C 0.7407(9) 0.3704(15) 0.5424(5) Uiso 0.017(2) 2 1 d . . .
C19b C 0.8516(10) 0.3777(15) 0.5471(5) Uiso 0.021(3) 2 1 d . . .
C20b C 0.8909(10) 0.4392(15) 0.5041(5) Uiso 0.026(3) 2 1 d . . .
C21b C 0.8208(10) 0.4924(15) 0.4557(5) Uiso 0.023(3) 2 1 d . . .
C22b C 0.7159(10) 0.4858(14) 0.4492(5) Uiso 0.019(3) 2 1 d . . .
C23b C 0.8770(10) 0.3943(16) 0.7824(5) Uiso 0.027(3) 2 1 d . . .
C24b C 0.9020(10) 0.1807(17) 0.7022(6) Uiso 0.031(3) 2 1 d . . .
H1c1a H 1.107749 0.735092 1.012381 Uiso 0.0179 2 1 d . . .
H1c2a H 1.168545 1.004346 0.956655 Uiso 0.0126 2 1 d . . .
H1c3a H 1.301743 0.765462 0.988001 Uiso 0.0279 2 1 d . . .
H2c3a H 1.320586 0.915138 0.956578 Uiso 0.0279 2 1 d . . .
H1c4a H 1.321314 1.06291 1.034153 Uiso 0.0274 2 1 d . . .
H2c4a H 1.398915 0.928904 1.054171 Uiso 0.0274 2 1 d . . .
H1c5a H 1.27835 0.800673 1.094606 Uiso 0.0335 2 1 d . . .
H2c5a H 1.288939 0.968433 1.11792 Uiso 0.0335 2 1 d . . .
H1c6a H 1.132519 1.038869 1.057053 Uiso 0.0166 2 1 d . . .
H2c6a H 1.111813 0.89518 1.090135 Uiso 0.0166 2 1 d . . .
H1c8a H 0.963355 0.811616 1.052776 Uiso 0.0136 2 1 d . . .
H1c11a H 0.596498 0.99281 0.917437 Uiso 0.0318 2 1 d . . .
H1c12a H 0.520354 0.900756 0.989403 Uiso 0.0242 2 1 d . . .
H1c14a H 0.814128 0.779066 1.0846 Uiso 0.0227 2 1 d . . .
H1c16a H 1.230891 0.695512 0.899779 Uiso 0.0185 2 1 d . . .
H1c19a H 0.964393 0.761853 0.695453 Uiso 0.0401 2 1 d . . .
H1c20a H 1.051028 0.552795 0.669551 Uiso 0.0349 2 1 d . . .
H1c22a H 1.227255 0.501248 0.830269 Uiso 0.0263 2 1 d . . .
H1c23a H 0.514364 1.079542 0.771047 Uiso 0.0334 2 1 d . . .
H2c23a H 0.597102 1.139756 0.825554 Uiso 0.0334 2 1 d . . .
H3c23a H 0.610518 1.182003 0.76432 Uiso 0.0334 2 1 d . . .
H1c24a H 0.558028 0.837665 0.705553 Uiso 0.0389 2 1 d . . .
H2c24a H 0.61685 0.98679 0.69203 Uiso 0.0389 2 1 d . . .
H3c24a H 0.677246 0.82774 0.702517 Uiso 0.0389 2 1 d . . .
H1c1b H 0.339411 0.594338 0.515698 Uiso 0.0207 2 1 d . . .
H1c2b H 0.373541 0.266929 0.510721 Uiso 0.0155 2 1 d . . .
H1c3b H 0.375292 0.297577 0.417867 Uiso 0.0301 2 1 d . . .
H2c3b H 0.345252 0.472313 0.420899 Uiso 0.0301 2 1 d . . .
H1c4b H 0.189641 0.331112 0.383365 Uiso 0.0287 2 1 d . . .
H2c4b H 0.213693 0.22275 0.437138 Uiso 0.0287 2 1 d . . .
H1c5b H 0.089781 0.404817 0.449483 Uiso 0.032 2 1 d . . .
H2c5b H 0.157635 0.538505 0.436535 Uiso 0.032 2 1 d . . .
H1c6b H 0.178938 0.535098 0.53465 Uiso 0.0313 2 1 d . . .
H2c6b H 0.204476 0.360618 0.538051 Uiso 0.0313 2 1 d . . .
H1c8b H 0.29533 0.663702 0.601024 Uiso 0.0277 2 1 d . . .
H1c11b H 0.526666 0.486404 0.805632 Uiso 0.0278 2 1 d . . .
H1c12b H 0.455469 0.709175 0.840904 Uiso 0.0359 2 1 d . . .
H1c14b H 0.294775 0.821688 0.681285 Uiso 0.0255 2 1 d . . .
H1c16b H 0.515197 0.427496 0.44246 Uiso 0.0192 2 1 d . . .
H1c19b H 0.899911 0.338956 0.581054 Uiso 0.0253 2 1 d . . .
H1c20b H 0.966182 0.444981 0.507732 Uiso 0.0306 2 1 d . . .
H1c22b H 0.670052 0.521422 0.413959 Uiso 0.0228 2 1 d . . .
H1c23b H 0.952885 0.404972 0.79125 Uiso 0.0325 2 1 d . . .
H2c23b H 0.845785 0.489486 0.791176 Uiso 0.0325 2 1 d . . .
H3c23b H 0.858101 0.31144 0.804707 Uiso 0.0325 2 1 d . . .
H1c24b H 0.970115 0.208597 0.696205 Uiso 0.0369 2 1 d . . .
H2c24b H 0.911581 0.120829 0.736736 Uiso 0.0369 2 1 d . . .
H3c24b H 0.863568 0.120308 0.670336 Uiso 0.0369 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1a O1a . . 1.779(8) ?
U1a O2a . . 1.777(9) ?
U1b O1b . . 1.799(9) ?
U1b O2b . . 1.800(8) ?
Br1a C13a . . 1.892(13) ?
Br2a C21a . . 1.894(15) ?
Br1b C13b . . 1.916(14) ?
Br2b C21b . . 1.931(14) ?
S1a O5a . . 1.532(10) ?
S1a C23a . . 1.774(14) ?
S1a C24a . . 1.757(13) ?
S1b C23b . . 1.775(12) ?
S1b C24b . . 1.777(15) ?
O3a C10a . . 1.285(16) ?
O4a C18a . . 1.340(16) ?
O3b C10b . . 1.369(16) ?
O4b C18b . . 1.316(15) ?
C1a C2a . . 1.543(16) ?
C1a C6a . . 1.543(14) ?
C1a N7a . . 1.482(13) ?
C1a H1c1a . . 0.96 ?
C2a C3a . . 1.499(15) ?
C2a N15a . . 1.487(13) ?
C2a H1c2a . . 0.96 ?
C3a C4a . . 1.477(16) ?
C3a H1c3a . . 0.96 ?
C3a H2c3a . . 0.96 ?
C4a C5a . . 1.521(19) ?
C4a H1c4a . . 0.96 ?
C4a H2c4a . . 0.96 ?
C5a C6a . . 1.485(16) ?
C5a H1c5a . . 0.96 ?
C5a H2c5a . . 0.96 ?
C6a H1c6a . . 0.96 ?
C6a H2c6a . . 0.96 ?
N7a C8a . . 1.304(15) ?
C8a C9a . . 1.463(16) ?
C8a H1c8a . . 0.96 ?
C9a C10a . . 1.397(15) ?
C9a C14a . . 1.402(18) ?
C10a C11a . . 1.412(18) ?
C11a C12a . . 1.380(19) ?
C11a H1c11a . . 0.96 ?
C12a C13a . . 1.415(15) ?
C12a H1c12a . . 0.96 ?
C13a C14a . . 1.360(18) ?
C14a H1c14a . . 0.96 ?
N15a C16a . . 1.316(16) ?
C16a C17a . . 1.446(16) ?
C16a H1c16a . . 0.96 ?
C17a C18a . . 1.400(17) ?
C17a C22a . . 1.389(19) ?
C18a C19a . . 1.421(19) ?
C19a C20a . . 1.34(2) ?
C19a H1c19a . . 0.96 ?
C20a C21a . . 1.393(18) ?
C20a H1c20a . . 0.96 ?
C21a C22a . . 1.360(18) ?
C22a H1c22a . . 0.96 ?
C23a H1c23a . . 0.96 ?
C23a H2c23a . . 0.96 ?
C23a H3c23a . . 0.96 ?
C24a H1c24a . . 0.96 ?
C24a H2c24a . . 0.96 ?
C24a H3c24a . . 0.96 ?
C1b C2b . . 1.537(16) ?
C1b C6b . . 1.530(17) ?
C1b N7b . . 1.448(13) ?
C1b H1c1b . . 0.96 ?
C2b C3b . . 1.506(15) ?
C2b N15b . . 1.477(14) ?
C2b H1c2b . . 0.96 ?
C3b C4b . . 1.535(17) ?
C3b H1c3b . . 0.96 ?
C3b H2c3b . . 0.96 ?
C4b C5b . . 1.521(19) ?
C4b H1c4b . . 0.96 ?
C4b H2c4b . . 0.96 ?
C5b C6b . . 1.534(16) ?
C5b H1c5b . . 0.96 ?
C5b H2c5b . . 0.96 ?
C6b H1c6b . . 0.96 ?
C6b H2c6b . . 0.96 ?
N7b C8b . . 1.292(17) ?
C8b C9b . . 1.446(17) ?
C8b H1c8b . . 0.96 ?
C9b C10b . . 1.405(17) ?
C9b C14b . . 1.425(19) ?
C10b C11b . . 1.400(18) ?
C11b C12b . . 1.40(2) ?
C11b H1c11b . . 0.96 ?
C12b C13b . . 1.362(18) ?
C12b H1c12b . . 0.96 ?
C13b C14b . . 1.333(17) ?
C14b H1c14b . . 0.96 ?
N15b C16b . . 1.254(17) ?
C16b C17b . . 1.461(16) ?
C16b H1c16b . . 0.96 ?
C17b C18b . . 1.409(14) ?
C17b C22b . . 1.405(18) ?
C18b C19b . . 1.417(17) ?
C19b C20b . . 1.366(19) ?
C19b H1c19b . . 0.96 ?
C20b C21b . . 1.371(16) ?
C20b H1c20b . . 0.96 ?
C21b C22b . . 1.332(18) ?
C22b H1c22b . . 0.96 ?
C23b H1c23b . . 0.96 ?
C23b H2c23b . . 0.96 ?
C23b H3c23b . . 0.96 ?
C24b H1c24b . . 0.96 ?
C24b H2c24b . . 0.96 ?
C24b H3c24b . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1a U1a O2a . . . 178.1(4) ?
O1b U1b O2b . . . 178.8(3) ?
O5a S1a C23a . . . 104.5(6) ?
O5a S1a C24a . . . 102.9(6) ?
C23a S1a C24a . . . 97.8(7) ?
C23b S1b C24b . . . 101.0(6) ?
C2a C1a C6a . . . 108.1(9) ?
C2a C1a N7a . . . 109.8(8) ?
C2a C1a H1c1a . . . 111.62 ?
C6a C1a N7a . . . 113.4(9) ?
C6a C1a H1c1a . . . 107.83 ?
N7a C1a H1c1a . . . 106.1 ?
C1a C2a C3a . . . 114.0(8) ?
C1a C2a N15a . . . 107.2(8) ?
C1a C2a H1c2a . . . 113.05 ?
C3a C2a N15a . . . 120.6(10) ?
C3a C2a H1c2a . . . 96.4 ?
N15a C2a H1c2a . . . 104.95 ?
C2a C3a C4a . . . 111.8(11) ?
C2a C3a H1c3a . . . 109.47 ?
C2a C3a H2c3a . . . 109.47 ?
C4a C3a H1c3a . . . 109.47 ?
C4a C3a H2c3a . . . 109.47 ?
H1c3a C3a H2c3a . . . 107.02 ?
C3a C4a C5a . . . 113.0(10) ?
C3a C4a H1c4a . . . 109.47 ?
C3a C4a H2c4a . . . 109.47 ?
C5a C4a H1c4a . . . 109.47 ?
C5a C4a H2c4a . . . 109.47 ?
H1c4a C4a H2c4a . . . 105.69 ?
C4a C5a C6a . . . 111.8(10) ?
C4a C5a H1c5a . . . 109.47 ?
C4a C5a H2c5a . . . 109.47 ?
C6a C5a H1c5a . . . 109.47 ?
C6a C5a H2c5a . . . 109.47 ?
H1c5a C5a H2c5a . . . 107.05 ?
C1a C6a C5a . . . 113.0(10) ?
C1a C6a H1c6a . . . 109.47 ?
C1a C6a H2c6a . . . 109.47 ?
C5a C6a H1c6a . . . 109.47 ?
C5a C6a H2c6a . . . 109.47 ?
H1c6a C6a H2c6a . . . 105.66 ?
C1a N7a C8a . . . 114.0(8) ?
N7a C8a C9a . . . 127.9(9) ?
N7a C8a H1c8a . . . 116.06 ?
C9a C8a H1c8a . . . 116.06 ?
C8a C9a C10a . . . 122.5(11) ?
C8a C9a C14a . . . 114.6(10) ?
C10a C9a C14a . . . 122.8(11) ?
O3a C10a C9a . . . 122.7(11) ?
O3a C10a C11a . . . 121.5(10) ?
C9a C10a C11a . . . 115.8(12) ?
C10a C11a C12a . . . 122.7(11) ?
C10a C11a H1c11a . . . 118.67 ?
C12a C11a H1c11a . . . 118.67 ?
C11a C12a C13a . . . 118.7(11) ?
C11a C12a H1c12a . . . 120.65 ?
C13a C12a H1c12a . . . 120.65 ?
Br1a C13a C12a . . . 119.8(10) ?
Br1a C13a C14a . . . 119.4(9) ?
C12a C13a C14a . . . 120.7(12) ?
C9a C14a C13a . . . 119.2(10) ?
C9a C14a H1c14a . . . 120.41 ?
C13a C14a H1c14a . . . 120.41 ?
C2a N15a C16a . . . 118.9(9) ?
N15a C16a C17a . . . 122.9(10) ?
N15a C16a H1c16a . . . 118.56 ?
C17a C16a H1c16a . . . 118.56 ?
C16a C17a C18a . . . 122.2(12) ?
C16a C17a C22a . . . 117.3(10) ?
C18a C17a C22a . . . 119.1(12) ?
O4a C18a C17a . . . 121.7(11) ?
O4a C18a C19a . . . 119.9(11) ?
C17a C18a C19a . . . 118.4(13) ?
C18a C19a C20a . . . 119.5(12) ?
C18a C19a H1c19a . . . 120.26 ?
C20a C19a H1c19a . . . 120.26 ?
C19a C20a C21a . . . 122.8(13) ?
C19a C20a H1c20a . . . 118.6 ?
C21a C20a H1c20a . . . 118.6 ?
Br2a C21a C20a . . . 121.0(11) ?
Br2a C21a C22a . . . 121.2(10) ?
C20a C21a C22a . . . 117.5(13) ?
C17a C22a C21a . . . 122.2(11) ?
C17a C22a H1c22a . . . 118.91 ?
C21a C22a H1c22a . . . 118.91 ?
S1a C23a H1c23a . . . 109.47 ?
S1a C23a H2c23a . . . 109.47 ?
S1a C23a H3c23a . . . 109.47 ?
H1c23a C23a H2c23a . . . 109.47 ?
H1c23a C23a H3c23a . . . 109.47 ?
H2c23a C23a H3c23a . . . 109.47 ?
S1a C24a H1c24a . . . 109.47 ?
S1a C24a H2c24a . . . 109.47 ?
S1a C24a H3c24a . . . 109.47 ?
H1c24a C24a H2c24a . . . 109.47 ?
H1c24a C24a H3c24a . . . 109.47 ?
H2c24a C24a H3c24a . . . 109.47 ?
C2b C1b C6b . . . 108.9(9) ?
C2b C1b N7b . . . 109.7(8) ?
C2b C1b H1c1b . . . 111.09 ?
C6b C1b N7b . . . 113.3(10) ?
C6b C1b H1c1b . . . 107.33 ?
N7b C1b H1c1b . . . 106.56 ?
C1b C2b C3b . . . 111.1(9) ?
C1b C2b N15b . . . 109.1(8) ?
C1b C2b H1c2b . . . 111.6 ?
C3b C2b N15b . . . 116.8(10) ?
C3b C2b H1c2b . . . 102.86 ?
N15b C2b H1c2b . . . 105.15 ?
C2b C3b C4b . . . 110.2(11) ?
C2b C3b H1c3b . . . 109.47 ?
C2b C3b H2c3b . . . 109.47 ?
C4b C3b H1c3b . . . 109.47 ?
C4b C3b H2c3b . . . 109.47 ?
H1c3b C3b H2c3b . . . 108.75 ?
C3b C4b C5b . . . 109.8(10) ?
C3b C4b H1c4b . . . 109.47 ?
C3b C4b H2c4b . . . 109.47 ?
C5b C4b H1c4b . . . 109.47 ?
C5b C4b H2c4b . . . 109.47 ?
H1c4b C4b H2c4b . . . 109.1 ?
C4b C5b C6b . . . 113.3(10) ?
C4b C5b H1c5b . . . 109.47 ?
C4b C5b H2c5b . . . 109.47 ?
C6b C5b H1c5b . . . 109.47 ?
C6b C5b H2c5b . . . 109.47 ?
H1c5b C5b H2c5b . . . 105.31 ?
C1b C6b C5b . . . 112.4(11) ?
C1b C6b H1c6b . . . 109.47 ?
C1b C6b H2c6b . . . 109.47 ?
C5b C6b H1c6b . . . 109.47 ?
C5b C6b H2c6b . . . 109.47 ?
H1c6b C6b H2c6b . . . 106.33 ?
C1b N7b C8b . . . 116.4(9) ?
N7b C8b C9b . . . 128.5(11) ?
N7b C8b H1c8b . . . 115.77 ?
C9b C8b H1c8b . . . 115.78 ?
C8b C9b C10b . . . 124.5(12) ?
C8b C9b C14b . . . 117.9(11) ?
C10b C9b C14b . . . 117.6(11) ?
O3b C10b C9b . . . 119.6(11) ?
O3b C10b C11b . . . 120.2(11) ?
C9b C10b C11b . . . 120.1(12) ?
C10b C11b C12b . . . 120.4(12) ?
C10b C11b H1c11b . . . 119.81 ?
C12b C11b H1c11b . . . 119.81 ?
C11b C12b C13b . . . 117.7(13) ?
C11b C12b H1c12b . . . 121.15 ?
C13b C12b H1c12b . . . 121.15 ?
Br1b C13b C12b . . . 116.4(10) ?
Br1b C13b C14b . . . 119.2(9) ?
C12b C13b C14b . . . 124.3(13) ?
C9b C14b C13b . . . 119.8(11) ?
C9b C14b H1c14b . . . 120.08 ?
C13b C14b H1c14b . . . 120.08 ?
C2b N15b C16b . . . 119.3(9) ?
N15b C16b C17b . . . 125.8(10) ?
N15b C16b H1c16b . . . 117.08 ?
C17b C16b H1c16b . . . 117.08 ?
C16b C17b C18b . . . 123.4(11) ?
C16b C17b C22b . . . 119.1(9) ?
C18b C17b C22b . . . 117.2(10) ?
O4b C18b C17b . . . 121.1(11) ?
O4b C18b C19b . . . 119.9(10) ?
C17b C18b C19b . . . 119.0(11) ?
C18b C19b C20b . . . 121.0(10) ?
C18b C19b H1c19b . . . 119.52 ?
C20b C19b H1c19b . . . 119.52 ?
C19b C20b C21b . . . 118.8(12) ?
C19b C20b H1c20b . . . 120.62 ?
C21b C20b H1c20b . . . 120.62 ?
Br2b C21b C20b . . . 119.1(10) ?
Br2b C21b C22b . . . 118.7(9) ?
C20b C21b C22b . . . 122.2(13) ?
C17b C22b C21b . . . 121.8(11) ?
C17b C22b H1c22b . . . 119.12 ?
C21b C22b H1c22b . . . 119.12 ?
S1b C23b H1c23b . . . 109.47 ?
S1b C23b H2c23b . . . 109.47 ?
S1b C23b H3c23b . . . 109.47 ?
H1c23b C23b H2c23b . . . 109.47 ?
H1c23b C23b H3c23b . . . 109.47 ?
H2c23b C23b H3c23b . . . 109.47 ?
S1b C24b H1c24b . . . 109.47 ?
S1b C24b H2c24b . . . 109.47 ?
S1b C24b H3c24b . . . 109.47 ?
H1c24b C24b H2c24b . . . 109.47 ?
H1c24b C24b H3c24b . . . 109.47 ?
H2c24b C24b H3c24b . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8a H1c8a O1a . . 2_747 0.96 2.38 3.272(13) 154.42 ?
C23a H3c23a O5b . . 1_565 0.96 2.42 3.326(18) 156.36 ?
C24a H2c24a O2b . . 1_565 0.96 2.47 3.364(16) 154.02 ?
C3b H1c3b O1b . . 2_646 0.96 2.37 3.252(16) 151.93 ?

