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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2260449'
loop_
_audit_author_name
_audit_author_address
'Leila Noohinejad'
;DESY
Germany
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
"5,5'-dimethyl-2,2'-bipyridine and bromanilic acid"
_chemical_name_common            55dmbp-H2ba
_chemical_formula_moiety         'C12 H12 N2, C6 H2 Br2 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H14 Br2 N2 O4'
_chemical_formula_weight         482.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   4.8873(3)
_cell_length_b                   8.1595(3)
_cell_length_c                   11.8649(7)
_cell_angle_alpha                108.505(4)
_cell_angle_beta                 91.105(4)
_cell_angle_gamma                98.436(4)
_cell_volume                     442.73(4)

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
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            1

_cell_measurement_reflns_used    4534
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      21.69
_cell_measurement_temperature    346
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             238

_exptl_absorpt_coefficient_mu    1.811
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.913
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      346
_diffrn_source                   synchrotron
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.5
_diffrn_radiation_monochromator  'Si (111) crystal'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_detector                 'Pilatus 1M CdTe'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            5665
_diffrn_reflns_theta_min         1.9
_diffrn_reflns_theta_max         21.69
_diffrn_reflns_theta_full        17.83
_diffrn_measured_fraction_theta_max 0.63
_diffrn_measured_fraction_theta_full 0.89
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0055
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_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             2989
_reflns_number_gt                1750
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_gt          0.0549
_refine_ls_R_factor_all          0.0398
_refine_ls_wR_factor_ref         0.0550
_refine_ls_goodness_of_fit_ref   4.46
_refine_ls_goodness_of_fit_gt    4.62
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1878
_refine_ls_number_parameters     157
_refine_ls_number_restraints     3
_refine_ls_number_constraints    25
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       212000(9000)
_refine_ls_extinction_expression ?
_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 0.0009 0.0008 '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 0.2617 1.3558 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0022 0.0015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0043 0.0028 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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
O2 . H1 . 0.95 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
C2 . O2 . H1 . 109.47 0.01
O2 . H1 . N1 . 120 0.01

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 0.87540(15) 0.17727(10) 0.44189(7) Uani 0.0888(7) 2 1 d . . .
O1 O 0.7104(5) 0.3935(3) 0.28617(16) Uani 0.0801(8) 2 1 d . . .
O2 O 0.5898(5) 0.3478(3) 0.66572(17) Uani 0.0787(8) 2 1 d . . .
C7 C -0.0047(6) 0.2310(3) 1.0063(2) Uani 0.0703(9) 2 1 d . . .
C8 C 0.2227(6) 0.3608(3) 1.0532(2) Uani 0.0653(8) 2 1 d . . .
C5 C 0.0789(5) 0.2514(3) 0.8176(2) Uani 0.0668(8) 2 1 d . . .
C9 C 0.3756(4) 0.4315(2) 0.97864(16) Uani 0.0520(6) 2 1 d . . .
C1 C 0.6194(5) 0.4378(3) 0.38627(18) Uani 0.0608(7) 2 1 d . . .
C2 C 0.5538(5) 0.4145(3) 0.58484(19) Uani 0.0603(7) 2 1 d . . .
C3 C 0.6639(5) 0.3601(3) 0.4746(2) Uani 0.0603(7) 2 1 d . . .
C4 C -0.3199(6) 0.0291(4) 0.8290(3) Uani 0.0830(11) 2 1 d . . .
C6 C -0.0812(5) 0.1729(3) 0.8861(2) Uani 0.0616(8) 2 1 d . . .
N1 N 0.2973(11) 0.3775(7) 0.8620(4) Uani 0.0670(7) 2 1 d . . .
H8 H 0.233159 0.379061 1.137321 Uiso 0.0784 2 1 d . . .
H5 H 0.031312 0.213679 0.733369 Uiso 0.0801 2 1 d . . .
H4c H -0.362426 0.027493 0.749323 Uiso 0.0996 2 1 d . . .
H4b H -0.270596 -0.081465 0.82683 Uiso 0.0996 2 1 d . . .
H4a H -0.47917 0.049409 0.874506 Uiso 0.0996 2 1 d . . .
H1 H 0.591(2) 0.424(3) 0.732(3) Uiso 0.118 2 1 d . . .
H7 H -0.110143 0.181093 1.058283 Uiso 0.0843 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
Br1 Br -0.0292(16) -0.0116(6) 0.0008(3) -0.0029(3) -0.00040(13) 0.00246(15)
-0.0019(4) 0.00080(13) 0.00068(9) -0.00296(14)
N1 N -0.009(10) 0.007(3) 0.0013(19) -0.010(2) -0.0045(8) 0.0007(7) 0.002(2)
0.0001(8) 0.0009(5) 0.0004(5)

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
Br1 Br 0.056(6) 0.0102(18) 0.0003(10) 0.0082(8) 0.0011(3) 0.0027(3) 0.0054(6)
0.00086(19) 0.00055(12) -0.00017(17) 0.0040(9) 0.0002(3) 0.00100(13)
0.00041(11) 0.00133(18)

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 C3 . . 1.883(3) ?
O1 C1 . . 1.239(3) ?
O2 C2 . . 1.265(4) ?
O2 H1 . . 0.84(2) ?
C7 C8 . . 1.387(3) ?
C7 C6 . . 1.377(3) ?
C7 H7 . . 0.96 ?
C8 C9 . . 1.377(3) ?
C8 H8 . . 0.96 ?
C5 C6 . . 1.376(4) ?
C5 N1 . . 1.337(5) ?
C5 H5 . . 0.96 ?
C9 C9 . 2_667 1.484(3) ?
C9 N1 . . 1.341(5) ?
C1 C2 . 2_666 1.528(4) ?
C1 C3 . . 1.415(4) ?
C2 C3 . . 1.388(3) ?
C4 C6 . . 1.504(3) ?
C4 H4c . . 0.96 ?
C4 H4b . . 0.96 ?
C4 H4a . . 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
C2 O2 H1 . . . 109(2) ?
C8 C7 C6 . . . 120.8(3) ?
C8 C7 H7 . . . 119.6 ?
C6 C7 H7 . . . 119.6 ?
C7 C8 C9 . . . 119.7(2) ?
C7 C8 H8 . . . 105.43 ?
C9 C8 H8 . . . 134.91 ?
C6 C5 N1 . . . 123.5(3) ?
C6 C5 H5 . . . 118.27 ?
N1 C5 H5 . . . 118.27 ?
C8 C9 C9 . . 2_667 123.03(18) ?
C8 C9 N1 . . . 119.4(3) ?
C9 C9 N1 2_667 . . 117.5(3) ?
O1 C1 C2 . . 2_666 117.4(2) ?
O1 C1 C3 . . . 124.3(2) ?
C2 C1 C3 2_666 . . 118.25(19) ?
O2 C2 C1 . . 2_666 116.7(2) ?
O2 C2 C3 . . . 123.2(2) ?
C1 C2 C3 2_666 . . 120.1(2) ?
Br1 C3 C1 . . . 119.40(17) ?
Br1 C3 C2 . . . 119.0(2) ?
C1 C3 C2 . . . 121.6(2) ?
C6 C4 H4c . . . 109.47 ?
C6 C4 H4b . . . 109.47 ?
C6 C4 H4a . . . 109.47 ?
H4c C4 H4b . . . 109.47 ?
H4c C4 H4a . . . 109.47 ?
H4b C4 H4a . . . 109.47 ?
C7 C6 C5 . . . 116.2(2) ?
C7 C6 C4 . . . 123.5(3) ?
C5 C6 C4 . . . 120.3(2) ?
C5 N1 C9 . . . 120.4(4) ?

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
C8 H8 O1 . . 1_556 0.96 2.86 3.533(3) 127.66 ?
C8 H8 O2 . . 2_667 0.96 2.69 3.438(3) 135.38 ?
C5 H5 O2 . . 1_455 0.96 2.77 3.296(4) 115.13 ?
O2 H1 O1 . . 2_666 0.84(2) 2.30(2) 2.666(3) 107(2) ?
O2 H1 C8 . . 2_667 0.84(2) 2.64(2) 3.438(3) 159.2(13) ?
O2 H1 N1 . . . 0.84(2) 2.20(3) 2.720(5) 120.0(16) ?
C7 H7 O1 . . 1_456 0.96 2.94 3.556(3) 123.03 ?




# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   20    0    0    1    0
 31.56588 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 21.04581 0.000000 0.000000 0.000000 0.000000 0.000000      100000
Br1       3  4     1.000000 0.875633 0.177322 0.441863
 0.088204 0.082686 0.088819 0.025618 0.001566 0.016275      0111111111
-0.026993-0.011053 0.000740-0.002534-0.000383 0.002484      111111
-0.001734 0.000729 0.000663-0.002951                        1111
 0.053706 0.009395 0.000725 0.007871 0.001304 0.002464      111111
 0.005023 0.000904 0.000513-0.000062 0.004029 0.000295      111111
 0.000962 0.000438 0.001166                                 111
O1        5  2     1.000000 0.710097 0.393680 0.286097
 0.096623 0.092542 0.051540 0.019255 0.015887 0.021414      0111111111
O2        5  2     1.000000 0.588223 0.347763 0.665822
 0.092131 0.092849 0.057103 0.019059 0.002844 0.032657      0111111111
C7        1  2     1.000000-0.004972 0.231190 1.006510
 0.072153 0.072479 0.061767-0.007590 0.003626 0.025429      0111111111
C8        1  2     1.000000 0.222649 0.360716 1.053263
 0.073185 0.071175 0.048648-0.005449-0.000858 0.023451      0111111111
C5        1  2     1.000000 0.079123 0.251328 0.817477
 0.070404 0.070892 0.050393-0.000364-0.006155 0.014418      0111111111
C9        1  2     1.000000 0.375829 0.431387 0.978579
 0.056440 0.054180 0.043420 0.005062-0.001141 0.015808      0111111111
C1        1  2     1.000000 0.618941 0.437872 0.386356
 0.058408 0.069069 0.049565 0.001224 0.002004 0.016702      0111111111
C2        1  2     1.000000 0.553841 0.414428 0.584792
 0.058641 0.067773 0.050161 0.000919-0.000666 0.018224      0111111111
C3        1  2     1.000000 0.663609 0.360193 0.474633
 0.056404 0.063568 0.055707 0.005754-0.000312 0.015084      0111111111
C4        1  2     1.000000-0.320485 0.028904 0.828931
 0.072466 0.074193 0.090114-0.010135-0.011034 0.019031      0111111111
C6        1  2     1.000000-0.081096 0.173164 0.886206
 0.055764 0.059380 0.065457 0.004984-0.001866 0.017243      0111111111
N1        4  3     1.000000 0.297283 0.378053 0.862094
 0.071459 0.077794 0.045891-0.007286-0.001221 0.022015      0111111111
-0.009216 0.007651 0.001497-0.009359-0.004505 0.000455      111111
 0.003001 0.000185 0.001127 0.000528                        1111
H8        2  1     1.000000 0.233100 0.378955 1.137346
 0.078297 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5        2  1     1.000000 0.032118 0.213061 0.733221
 0.079837 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H4c       2  1     1.000000-0.361409 0.026347 0.748872
 0.099947 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H4b       2  1     1.000000-0.272018-0.081481 0.827649
 0.099947 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H4a       2  1     1.000000-0.480436 0.049999 0.873808
 0.099947 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1        2  1     1.000000 0.681973 0.404885 0.709839
 0.117426 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H7        2  1     1.000000-0.110660 0.181401 1.058470
 0.083963 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
----------------------------   s.u. block   ----------------------------
 0.225909 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.899295 0.000000 0.000000 0.000000 0.000000 0.000000
Br1                0.000000 0.000150 0.000096 0.000065
 0.001148 0.001116 0.001074 0.000682 0.000634 0.000668
 0.001597 0.000544 0.000323 0.000316 0.000130 0.000145
 0.000365 0.000130 0.000089 0.000132
 0.006153 0.001690 0.000954 0.000791 0.000307 0.000299
 0.000594 0.000191 0.000121 0.000159 0.000866 0.000261
 0.000134 0.000110 0.000173
O1                 0.000000 0.000472 0.000284 0.000155
 0.001347 0.001373 0.000881 0.001015 0.000805 0.000833
O2                 0.000000 0.000500 0.000290 0.000169
 0.001400 0.001369 0.000962 0.000996 0.000837 0.000886
C7                 0.000000 0.000578 0.000344 0.000225
 0.001435 0.001363 0.001248 0.001058 0.001032 0.001018
C8                 0.000000 0.000566 0.000334 0.000197
 0.001410 0.001237 0.001024 0.001003 0.000896 0.000886
C5                 0.000000 0.000523 0.000310 0.000200
 0.001346 0.001262 0.001016 0.000965 0.000867 0.000856
C9                 0.000000 0.000408 0.000243 0.000162
 0.001009 0.000926 0.000895 0.000727 0.000690 0.000679
C1                 0.000000 0.000451 0.000303 0.000182
 0.001121 0.001180 0.001013 0.000856 0.000791 0.000834
C2                 0.000000 0.000450 0.000300 0.000185
 0.001104 0.001172 0.000996 0.000831 0.000781 0.000815
C3                 0.000000 0.000475 0.000307 0.000200
 0.001065 0.001148 0.001075 0.000811 0.000780 0.000829
C4                 0.000000 0.000636 0.000392 0.000295
 0.001630 0.001576 0.001876 0.001239 0.001342 0.001306
C6                 0.000000 0.000451 0.000274 0.000212
 0.001081 0.001134 0.001225 0.000810 0.000850 0.000862
N1                 0.000000 0.001122 0.000653 0.000384
 0.001183 0.001174 0.000892 0.000853 0.000726 0.000765
 0.009899 0.003063 0.001851 0.001982 0.000802 0.000725
 0.002350 0.000797 0.000455 0.000507
H8                 0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H5                 0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H4c                0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H4b                0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H4a                0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1                 0.000000 0.010015 0.004736 0.003588
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H7                 0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.106404 0.939690 0.480153      000  0  0  0
     0.36     0.29
max2      1  1     1.000000 0.150643 0.685775 0.648887      000  0  0  0
     0.30     0.24
max3      1  1     1.000000 0.216132 0.050552 0.225532      000  0  0  0
     0.20     0.17
max4      1  1     1.000000 0.309214 0.377770 0.888364      000  0  0  0
     0.22     0.16
max5      1  1     1.000000 0.226512 0.714567 0.437495      000  0  0  0
     0.19     0.15
max6      1  1     1.000000 0.457957 0.941182 0.217945      000  0  0  0
     0.21     0.15
max7      1  1     1.000000 0.082639 0.303303 0.051251      000  0  0  0
     0.19     0.14
max8      1  1     1.000000-0.004040 0.767703 0.151935      000  0  0  0
     0.17     0.13
max9      1  1     1.000000 0.046847 0.817339 0.099907      000  0  0  0
     0.18     0.12
max10     1  1     1.000000 0.273048 0.605232 0.171422      000  0  0  0
     0.13     0.12
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.179671 0.695106 0.546082      000  0  0  0
     0.42     0.34
min2      1  1     1.000000 0.072827 0.927292 0.571032      000  0  0  0
     0.40     0.29
min3      1  1     1.000000 0.438656-0.004252 0.856333      000  0  0  0
     0.22     0.17
min4      1  1     1.000000 0.291034 0.611169 0.273455      000  0  0  0
     0.23     0.16
min5      1  1     1.000000 0.310974 0.786157 0.351701      000  0  0  0
     0.20     0.16
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title 55hdmp bp leila anharm
cell 4.8873 8.1595 11.8649 108.505 91.105 98.436
esdcell 0.0003 0.0003 0.0007 0.004 0.004 0.004
spgroup P-1 2 1
lattice P
symmetry x y z
symmetry -x -y -z
unitsnumb 2
atlist C18 H14 Br2 N2 O4
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Br atradius 1.14 color 126049002
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  dhmax 3 hamax 3 dhamin 60 expdmax 10
end dist
fourier
  maptype 6 positive 10 negative 5 weight 0 usesnlim 1 snlmx 0.5
end fourier
refine
  print -3 cycles 5 fsquare 0 stat 0 convchck 0 keydynam 0 wilsonmod 0 corr 0.6
  uisolim 0
  iext 1 itypex 1 idistr 1 radius 0.01
  distfix 0.98 0.1 O2 H1;
  anglefix 109.47 0.1 C2 O2 H1;
  keep hydro triang C8 2 1 C6 C9 0.96 H8
  keep ADP riding C8 1.2 H8
  keep hydro triang C5 2 1 N1 C6 0.96 H5
  keep ADP riding C5 1.2 H5
  keep hydro tetrahed C4 1 3 C6 0.96 H4c H4b H4a
  keep ADP riding C4 1.2 H4c H4b H4a
  keep ADP riding O2 1.5 H1
  keep hydro triang C7 2 1 C6 C8 0.96 H7
  keep ADP riding C7 1.2 H7
end refine
;







_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.890 Why?
RESPONSE: The crystal does not diffract at highr 2theta angles due to the loss
of scattering power at HT
;

_vrf_PLAT415                     
;
PROBLEM: _Short Inter D-H..H-X       H1       ..H8       .       1.92 Ang.
RESPONSE: This is a short contact between O1H1....H8-C8.
;

_vrf_PLAT369                     
;
PROBLEM:_Long_C(sp2)-C(sp2) Bond _C1 - C2_a     .       1.53 Ang.

RESPONSE: Conjugated systems may cause some 'false alarm' messages.
  - A notable exception is the C-C bond in -C(=O)-C(=O)- systems with an
    observed mean value of 1.54 Angstrom.
;
_exptl_crystal_preparation       paraelectric
####################################################################### 
# 
# 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_55DMBP-h2ba-PE-II-superstructure
_database_code_depnum_ccdc_archive 'CCDC 2260451'
loop_
_audit_author_name
_audit_author_address
'Leila Noohinejad '
;DESY
Germany
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '2(C6 H6 N), 0.5(C12 Br4 O8), 2(H) '
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H14 Br2 N2 O4'
_chemical_formula_weight         482.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.85520(10)
_cell_length_b                   9.75500(10)
_cell_length_c                   12.0004(3)
_cell_angle_alpha                96.820(2)
_cell_angle_beta                 105.546(2)
_cell_angle_gamma                114.739(2)
_cell_volume                     874.89(4)

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
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    4261
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      21.2
_cell_measurement_temperature    245
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476

_exptl_absorpt_coefficient_mu    2.485
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.882
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      245
_diffrn_source                   synchrotron
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.56
_diffrn_radiation_monochromator  'Si(111) crystal'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Huber Euler Geomtery diffractometer'
_diffrn_detector                 'Pilatus 1M CdTe'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            8249
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         21.21
_diffrn_reflns_theta_full        16.93
_diffrn_measured_fraction_theta_max 0.63
_diffrn_measured_fraction_theta_full 0.91
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_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             8249
_reflns_number_gt                5571
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.0646
_refine_ls_R_factor_all          0.0450
_refine_ls_wR_factor_ref         0.0650
_refine_ls_goodness_of_fit_ref   3.3373
_refine_ls_goodness_of_fit_gt    4.0334
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8249
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       13700(1600)
_refine_ls_extinction_expression ?
_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 0.0015 0.0010 '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 0.1935 1.6500 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0033 0.0020 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0061 0.0037 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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
Br1-1 Br 0.26244 0.572862 0.4399 Uani 0.0655 2 1 d . . .
Br1-2 Br 0.26613 1.073566 0.442592 Uani 0.0633 2 1 d . . .
O1-1 O -0.111046 0.301738 0.284782 Uani 0.0623 2 1 d . . .
O1-2 O -0.106524 0.803811 0.286372 Uani 0.0621 2 1 d . . .
O2-1 O 0.318058 0.456421 0.665078 Uani 0.065 2 1 d . . .
O2-2 O 0.319276 0.954824 0.667142 Uani 0.0619 2 1 d . . .
C7-1 C 0.777576 1.38744 1.005978 Uani 0.0578 2 1 d . . .
C7-2 C 0.771836 0.880484 1.007078 Uani 0.0555 2 1 d . . .
C8-1 C 0.696152 0.461944 1.053644 Uani 0.052 2 1 d . . .
C8-2 C 0.691742 0.956769 1.05461 Uani 0.0501 2 1 d . . .
C5-1 C 0.563614 0.317649 0.81712 Uani 0.0546 2 1 d . . .
C5-2 C 0.566922 0.822116 0.816096 Uani 0.0519 2 1 d . . .
C9-1 C 0.546202 0.460346 0.978494 Uani 0.0403 2 1 d . . .
C9-2 C 0.546958 0.961666 0.978394 Uani 0.0394 2 1 d . . .
N1-1 N 0.48308 0.387588 0.862468 Uani 0.0545 2 1 d . . .
N1-2 N 0.488446 0.894564 0.861208 Uani 0.0516 2 1 d . . .
C1-1 C -0.05377 0.28373 0.386042 Uani 0.0509 2 1 d . . .
C1-2 C -0.051838 0.785045 0.386536 Uani 0.0504 2 1 d . . .
C2-1 C 0.171208 0.363039 0.5839 Uani 0.0502 2 1 d . . .
C2-2 C 0.170776 0.861663 0.584668 Uani 0.0487 2 1 d . . .
C3-1 C 0.113012 0.390048 0.47362 Uani 0.0498 2 1 d . . .
C3-2 C 0.115956 0.891009 0.47596 Uani 0.0488 2 1 d . . .
H7-1 H 0.879126 1.384881 1.058112 Uiso 0.068 2 1 d . . .
H7-2 H 0.8697 0.873513 1.059806 Uiso 0.068 2 1 d . . .
H8-1 H 0.743412 0.513782 1.13759 Uiso 0.0613 2 1 d . . .
H8-2 H 0.736328 1.005265 1.139038 Uiso 0.0613 2 1 d . . .
H5-1 H 0.513444 0.265325 0.733138 Uiso 0.0639 2 1 d . . .
H5-2 H 0.519262 0.773153 0.731586 Uiso 0.0639 2 1 d . . .
H1-1 H -0.314776 0.227535 0.263282 Uiso 0.0933 2 1 d . . .
H1-2 H -0.315254 0.732233 0.269486 Uiso 0.0933 2 1 d . . .
C4-1 C 0.801132 1.239877 0.827954 Uani 0.0657 2 1 d . . .
C4-2 C 0.797656 0.735418 0.828468 Uani 0.0639 2 1 d . . .
C6-1 C 0.715004 1.317952 0.8861 Uani 0.0481 2 1 d . . .
C6-2 C 0.713234 0.815287 0.88637 Uani 0.0479 2 1 d . . .
H6a-1 H 0.72518 1.184112 0.746386 Uiso 0.0794 2 1 d . . .
H6a-2 H 0.817478 0.665226 0.872926 Uiso 0.0794 2 1 d . . .
H6b-1 H -1.08656 0.318026 0.829528 Uiso 0.0791 2 1 d . . .
H6b-2 H 0.720056 0.677487 0.747502 Uiso 0.0791 2 1 d . . .
H6c-1 H 0.819488 1.168086 0.871156 Uiso 0.0793 2 1 d . . .
H6c-2 H -1.091052 -0.187189 0.828164 Uiso 0.0793 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
Br1-1 Br 0.002776 0.001692 -0.000856 0.002866 0.00044 -0.001416 0.002076
0.001042 -0.000044 -0.001248
Br1-2 Br -0.00116 0.000036 -0.002624 0.001838 -0.000204 -0.002376 0.0013
0.000416 -0.00026 -0.002184

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
Br1-1 C3-1 . . 1.89165(8) ?
Br1-2 C3-2 . . 1.89020(8) ?
O1-1 C1-1 . . 1.24885(7) ?
O1-2 C1-2 . . 1.23583(7) ?
O2-1 C2-1 . . 1.26040(10) ?
O2-2 C2-2 . . 1.27405(10) ?
C7-1 C8-1 . 1_565 1.39149(3) ?
C7-1 C6a-1 . . 1.36485(9) ?
C7-2 C8-2 . . 1.39282(3) ?
C7-2 C6a-2 . . 1.36899(9) ?
C8-1 C9-1 . . 1.38353(6) ?
C8-2 C9-2 . . 1.38407(6) ?
C5-1 N1-1 . . 1.34062(3) ?
C5-1 C6a-1 . 1_545 1.37247(6) ?
C5-2 N1-2 . . 1.34063(3) ?
C5-2 C6a-2 . . 1.37629(6) ?
C9-1 C9-2 . 2_667 1.47904(3) ?
C9-1 N1-1 . . 1.33077(9) ?
C9-2 N1-2 . . 1.33473(9) ?
C1-1 C2-1 . 2_556 1.52937(6) ?
C1-1 C3-1 . . 1.41015(11) ?
C1-2 C2-2 . 2_566 1.52572(6) ?
C1-2 C3-2 . . 1.42275(11) ?
C2-1 C3-1 . . 1.38466(7) ?
C2-2 C3-2 . . 1.37295(7) ?
C4a-1 C6a-1 . . 1.51455(4) ?
C4a-2 C6a-2 . . 1.51197(4) ?


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
C8-1 C7-1 C6a-1 1_565 . . 120.886(2) ?
C8-2 C7-2 C6a-2 . . . 121.054(2) ?
C7-1 C8-1 C9-1 1_545 . . 119.144(2) ?
C7-2 C8-2 C9-2 . . . 119.059(2) ?
N1-1 C5-1 C6a-1 . . 1_545 122.550(2) ?
N1-2 C5-2 C6a-2 . . . 122.481(2) ?
C8-1 C9-1 C9-2 . . 2_667 122.567(2) ?
C8-1 C9-1 N1-1 . . . 119.324(2) ?
C9-2 C9-1 N1-1 2_667 . . 118.105(2) ?
C8-2 C9-2 C9-1 . . 2_667 122.527(2) ?
C8-2 C9-2 N1-2 . . . 119.335(2) ?
C9-1 C9-2 N1-2 2_667 . . 118.137(2) ?
C5-1 N1-1 C9-1 . . . 121.099(2) ?
C5-2 N1-2 C9-2 . . . 121.225(2) ?
O1-1 C1-1 C2-1 . . 2_556 117.895(3) ?
O1-1 C1-1 C3-1 . . . 123.846(3) ?
C2-1 C1-1 C3-1 2_556 . . 118.258(3) ?
O1-2 C1-2 C2-2 . . 2_566 117.920(3) ?
O1-2 C1-2 C3-2 . . . 123.968(3) ?
C2-2 C1-2 C3-2 2_566 . . 118.108(3) ?
O2-1 C2-1 C1-1 . . 2_556 116.403(3) ?
O2-1 C2-1 C3-1 . . . 123.287(3) ?
C1-1 C2-1 C3-1 2_556 . . 120.289(3) ?
O2-2 C2-2 C1-2 . . 2_566 116.488(3) ?
O2-2 C2-2 C3-2 . . . 122.762(3) ?
C1-2 C2-2 C3-2 2_566 . . 120.733(3) ?
Br1-1 C3-1 C1-1 . . . 119.579(3) ?
Br1-1 C3-1 C2-1 . . . 118.967(3) ?
C1-1 C3-1 C2-1 . . . 121.451(3) ?
Br1-2 C3-2 C1-2 . . . 118.997(3) ?
Br1-2 C3-2 C2-2 . . . 119.843(3) ?
C1-2 C3-2 C2-2 . . . 121.155(3) ?
C7-1 C6a-1 C5-1 . . 1_565 116.908(3) ?
C7-1 C6a-1 C4a-1 . . . 123.516(2) ?
C5-1 C6a-1 C4a-1 1_565 . . 119.561(2) ?
C7-2 C6a-2 C5-2 . . . 116.772(2) ?
C7-2 C6a-2 C4a-2 . . . 123.784(2) ?
C5-2 C6a-2 C4a-2 . . . 119.434(2) ?

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






O1-1 H1-1 O2-1 . . 2_556 1.57 2.07 2.6743 93.50 ?
O1-1 H1-1 O2-2 . . 2_566 1.57 3.13 3.6445 95.94 ?
O1-1 H1-1 N1-1 . . 2_556 1.57 1.66 2.8981 127.83 ?
N1-1 H1-1 O1-1 2_556 . . 1.66 1.57 2.8981 127.83 ?
N1-1 H1-1 O2-1 2_556 . 2_556 1.66 2.07 2.7461 94.12 ?
N1-1 H1-1 O2-2 2_556 . 2_566 1.66 3.13 4.0153 110.07 ?
O1-2 H1-2 O2-1 . . 2_566 1.62 3.06 3.6397 97.34 ?
O1-2 H1-2 O2-2 . . 2_566 1.62 2.05 2.6731 92.72 ?
O1-2 H1-2 N1-2 . . 2_566 1.62 1.73 2.9694 124.48 ?
N1-2 H1-2 O1-2 2_566 . . 1.73 1.62 2.9694 124.48 ?
N1-2 H1-2 O2-1 2_566 . 2_566 1.73 3.06 4.0489 112.41 ?
N1-2 H1-2 O2-2 2_566 . 2_566 1.73 2.05 2.6843 90.02 ?




# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   40    0    0    1    0
 10.48671 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 1.371507 0.000000 0.000000 0.000000 0.000000 0.000000      100000
Br1-1     3  3     1.000000 0.262440 0.572862 0.439900
 0.078412 0.059583 0.066477 0.032371 0.035685 0.020499      0000000000
 0.002776 0.001692-0.000856 0.002866 0.000440-0.001416      000000
 0.002076 0.001042-0.000044-0.001248                        0000
Br1-2     3  3     1.000000 0.266130 1.073566 0.442592
 0.074589 0.058817 0.061538 0.030957 0.031008 0.018790      0000000000
-0.001160 0.000036-0.002624 0.001838-0.000204-0.002376      000000
 0.001300 0.000416-0.000260-0.002184                        0000
O1-1      5  2     1.000000-0.111046 0.301738 0.284782
 0.070559 0.078962 0.038228 0.040094 0.011838 0.016318      0000000000
O1-2      5  2     1.000000-0.106524 0.803811 0.286372
 0.068069 0.077853 0.037271 0.036843 0.009594 0.016048      0000000000
O2-1      5  2     1.000000 0.318058 0.456421 0.665078
 0.064865 0.072044 0.044755 0.029269 0.007995 0.007078      0000000000
O2-2      5  2     1.000000 0.319276 0.954824 0.667142
 0.061858 0.068137 0.042638 0.028064 0.006362 0.007300      0000000000
C7-1      1  2     1.000000 0.777576 1.387440 1.005978
 0.054900 0.078488 0.048863 0.043750 0.012519 0.012649      0000000000
C7-2      1  2     1.000000 0.771836 0.880484 1.007078
 0.054647 0.072588 0.048585 0.041723 0.013420 0.014058      0000000000
C8-1      1  2     1.000000 0.696152 0.461944 1.053644
 0.048173 0.067889 0.037548 0.033427 0.006872 0.000937      0000000000
C8-2      1  2     1.000000 0.691742 0.956769 1.054610
 0.048586 0.062591 0.037119 0.032325 0.006668 0.001767      0000000000
C5-1      1  2     1.000000 0.563614 0.317649 0.817120
 0.062076 0.064283 0.038354 0.035181 0.014254 0.003727      0000000000
C5-2      1  2     1.000000 0.566922 0.822116 0.816096
 0.060824 0.059084 0.037573 0.032450 0.016091 0.005253      0000000000
C9-1      1  2     1.000000 0.546202 0.460346 0.978494
 0.043638 0.044101 0.031550 0.020980 0.011805 0.006103      0000000000
C9-2      1  2     1.000000 0.546958 0.961666 0.978394
 0.042581 0.043397 0.031676 0.021135 0.012399 0.006392      0000000000
N1-1      4  2     1.000000 0.483080 0.387588 0.862468
 0.059147 0.073380 0.034826 0.043359 0.006940 0.003235      0000000000
N1-2      4  2     1.000000 0.488446 0.894564 0.861208
 0.055680 0.066861 0.033969 0.037774 0.007399 0.004731      0000000000
C1-1      1  2     1.000000-0.053770 0.283730 0.386042
 0.059251 0.057626 0.042764 0.036320 0.015495 0.008622      0000000000
C1-2      1  2     1.000000-0.051838 0.785045 0.386536
 0.059240 0.058122 0.040647 0.037012 0.013743 0.008980      0000000000
C2-1      1  2     1.000000 0.171208 0.363039 0.583900
 0.054762 0.058514 0.040647 0.033701 0.013318 0.005581      0000000000
C2-2      1  2     1.000000 0.170776 0.861663 0.584668
 0.054614 0.057553 0.039060 0.033943 0.013880 0.007107      0000000000
C3-1      1  2     1.000000 0.113012 0.390048 0.473620
 0.058447 0.052233 0.045259 0.030403 0.021006 0.011703      0000000000
C3-2      1  2     1.000000 0.115956 0.891009 0.475960
 0.056977 0.049945 0.042663 0.028245 0.017978 0.010746      0000000000
H7-1      2  1     1.000000 0.879126 1.384881 1.058112
 0.067977 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H7-2      2  1     1.000000 0.869700 0.873513 1.059806
 0.067977 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H8-1      2  1     1.000000 0.743412 0.513782 1.137590
 0.061305 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H8-2      2  1     1.000000 0.736328 1.005265 1.139038
 0.061305 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5-1      2  1     1.000000 0.513444 0.265325 0.733138
 0.063908 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5-2      2  1     1.000000 0.519262 0.773153 0.731586
 0.063908 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1-1      2  1     1.000000-0.314776 0.227535 0.263282
 0.093296 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1-2      2  1     1.000000-0.315254 0.732233 0.269486
 0.093296 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C4a-1     1  2     1.000000 0.801132 1.239877 0.827954
 0.070605 0.072029 0.068696 0.045875 0.028677 0.010399      0000000000
C4a-2     1  2     1.000000 0.797656 0.735418 0.828468
 0.068549 0.072136 0.066629 0.046656 0.028167 0.009704      0000000000
C6a-1     1  2     1.000000 0.715004 1.317952 0.886100
 0.053912 0.047645 0.052869 0.029400 0.024561 0.013161      0000000000
C6a-2     1  2     1.000000 0.713234 0.815287 0.886370
 0.051961 0.050464 0.050753 0.029517 0.023371 0.012910      0000000000
H6aa-1    2  1     1.000000 0.725180 1.184112 0.746386
 0.079354 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6aa-2    2  1     1.000000 0.817478 0.665226 0.872926
 0.079354 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6ba-1    2  1     1.000000-1.086560 0.318026 0.829528
 0.079092 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6ba-2    2  1     1.000000 0.720056 0.677487 0.747502
 0.079092 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6ca-1    2  1     1.000000 0.819488 1.168086 0.871156
 0.079272 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6ca-2    2  1     1.000000-1.091052-0.187189 0.828164
 0.079272 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
----------------------------   s.u. block   ----------------------------
 0.008848 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.157276 0.000000 0.000000 0.000000 0.000000 0.000000
Br1-1              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000
Br1-2              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000
O1-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
O1-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
O2-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
O2-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C7-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C7-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C8-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C8-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C5-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C5-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C9-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C9-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
N1-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
N1-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C1-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C1-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C2-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C2-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C3-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C3-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H7-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H7-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H8-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H8-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H5-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H5-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1-1               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1-2               0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C4a-1              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C4a-2              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C6a-1              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C6a-2              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6aa-1             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6aa-2             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6ba-1             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6ba-2             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6ca-1             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6ca-2             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
#------------------------------------------------------------------------
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.120189 0.982698 0.016983      000  0  0  0
   176.99   176.99
max2      1  1     1.000000 0.120210 0.482574 0.017097      000  0  0  0
   176.92   176.92
max3      1  1     1.000000 0.380488 0.920278 0.127766      000  0  0  0
   143.18   143.18
max4      1  1     1.000000 0.380555 0.420185 0.127690      000  0  0  0
   142.36   142.36
max5      1  1     1.000000 0.322443 0.351315 0.067072      000  0  0  0
   123.59   123.59
max6      1  1     1.000000 0.322564 0.851350 0.067144      000  0  0  0
   123.35   123.35
max7      1  1     1.000000 0.605967 0.855254 0.125927      000  0  0  0
   103.89   103.89
max8      1  1     1.000000 0.605826 0.355083 0.125924      000  0  0  0
   103.66   103.66
max9      1  1     1.000000 0.474998 0.192546 0.137518      000  0  0  0
   102.53   102.53
max10     1  1     1.000000 0.475097 0.692565 0.137633      000  0  0  0
   102.52   102.52
max11     1  1     1.000000 0.537798 0.875824 0.018038      000  0  0  0
    95.22    95.22
max12     1  1     1.000000 0.537880 0.375870 0.018080      000  0  0  0
    94.81    94.81
max13     1  1     1.000000-0.000443 0.816061 0.034824      000  0  0  0
    93.37    93.37
max14     1  1     1.000000-0.000386 0.316071 0.034673      000  0  0  0
    93.27    93.27
max15     1  1     1.000000 0.000000 0.500000 0.500000      000  0  0  0
    91.38    91.38
max16     1  1     1.000000 0.000000 0.000000 0.500000      000  0  0  0
    90.84    90.84
max17     1  1     1.000000 0.925396 0.915534 0.125353      000  0  0  0
    90.36    90.36
max18     1  1     1.000000 0.925554 0.415492 0.125499      000  0  0  0
    90.07    90.07
max19     1  1     1.000000 0.414649 0.777899 0.260589      000  0  0  0
    89.41    89.41
max20     1  1     1.000000 0.414800 0.277805 0.260979      000  0  0  0
    89.01    89.01
max21     1  1     1.000000 0.821182 0.243567 0.158044      000  0  0  0
    87.01    87.01
max22     1  1     1.000000 0.821321 0.743616 0.157922      000  0  0  0
    86.99    86.99
max23     1  1     1.000000 0.629626 0.136256 0.418236      000  0  0  0
    85.69    85.69
max24     1  1     1.000000 0.629420 0.636401 0.418222      000  0  0  0
    85.37    85.37
max25     1  1     1.000000 0.200618 0.530884 0.312486      000  0  0  0
    84.84    84.84
max26     1  1     1.000000 0.200708 0.030926 0.312449      000  0  0  0
    84.78    84.78
max27     1  1     1.000000 0.080659 0.231467 0.231673      000  0  0  0
    84.11    84.11
max28     1  1     1.000000 0.080723 0.731607 0.231577      000  0  0  0
    83.65    83.65
max29     1  1     1.000000 0.134037 0.346496 0.418096      000  0  0  0
    80.63    80.63
max30     1  1     1.000000 0.315388 0.693155 0.167039      000  0  0  0
    80.50    80.50
max31     1  1     1.000000 0.133685 0.847277 0.417815      000  0  0  0
    80.42    80.42
max32     1  1     1.000000 0.315318 0.193111 0.167160      000  0  0  0
    80.40    80.40
max33     1  1     1.000000 0.145131 0.863102 0.425274      000  0  0  0
    79.66    79.66
max34     1  1     1.000000 0.945293 0.075427 0.257884      000  0  0  0
    79.44    79.44
max35     1  1     1.000000 0.945478 0.575341 0.257979      000  0  0  0
    79.13    79.13
max36     1  1     1.000000 0.379107 0.305144 0.433584      000  0  0  0
    78.05    78.05
max37     1  1     1.000000 0.379340 0.803942 0.433772      000  0  0  0
    77.94    77.94
max38     1  1     1.000000 0.772339 0.878296 0.034015      000  0  0  0
    77.81    77.81
max39     1  1     1.000000 0.772265 0.378306 0.033980      000  0  0  0
    77.46    77.46
max40     1  1     1.000000 0.939509 0.135157 0.179043      000  0  0  0
    74.57    74.57
max41     1  1     1.000000 0.946935 0.634704 0.179223      000  0  0  0
    74.50    74.50
max42     1  1     1.000000 0.263881 0.168471 0.492136      000  0  0  0
    74.50    74.50
max43     1  1     1.000000 0.263630 0.668449 0.492233      000  0  0  0
    74.41    74.41
max44     1  1     1.000000 0.461661 0.591942 0.356905      000  0  0  0
    72.57    72.57
max45     1  1     1.000000 0.462497 0.091645 0.357275      000  0  0  0
    72.38    72.38
max46     1  1     1.000000 0.762768 0.565044 0.433679      000  0  0  0
    71.72    71.72
max47     1  1     1.000000 0.679171 0.274273 0.322995      000  0  0  0
    71.72    71.72
max48     1  1     1.000000 0.679467 0.773957 0.323151      000  0  0  0
    71.67    71.67
max49     1  1     1.000000 0.786121 0.233460 0.384943      000  0  0  0
    71.65    71.65
max50     1  1     1.000000 0.786008 0.733282 0.385165      000  0  0  0
    71.57    71.57
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 8.8552 9.755 12.0004 96.8196 105.5459 114.7388
esdcell 0.0001 0.0001 0.0003 0.0024 0.0023 0.002
spgroup P-1 2 1
sgshift 0 0.25 0
lattice P
symmetry x y z
symmetry -x -y+1/2 -z
unitsnumb 1
atlist C18 H14 Br2 N2 O4
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Br atradius 1.14 color 126049002
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
roundmethod 1
end
*******************************************************************************
contour
  x4lim 0 2 0.02
  drawatom O1 Default 2
  drawatom H1 Default 2
  plane Plane#1
  pntplane 1 O2
  pntplane 1 O1
  pntplane 1 H1
  dltplane 0.1
  scpplane 10 12 0
  shfplane 3 4.5 0
  drawatom C1 Gray 2
  drawatom H1 Green 2
  drawatom C3 Gray 2
  drawatom H7#t1,0,-1 Default 2
  drawatom N1#s2t1,1,1 Default 2
  drawatom C5#s2t1,1,1 Gray 2
  drawatom C2#s2t1,1,1 Gray 2
  drawatom Br1 Default 2
  drawatom O2#s2t1,1,1 Default 2
  drawatom C3#s2t1,1,1 Gray 2
  drawatom O1 Default 2
  drawatom C1#s2t1,1,1 Gray 2
  drawatom C2 Gray 2
  drawatom O2 Default 2
  drawatom O1#s2t1,1,1 Default 2
  drawatom H1#s2t1,1,1 Green 2
  drawatom C8#s2t1,1,1 Gray 2
  drawatom C7#s2t1,1,1 Gray 2
  drawatom C6a#s2t1,1,1 Gray 2
  drawatom C9 Gray 2
  drawatom C9#s2t1,1,2 Gray 2
  drawatom N1 Default 2
  drawatom C8#s2t1,1,2 Gray 2
  drawatom C8 Gray 2
  drawatom N1#s2t1,1,2 Default 2
  drawatom Br1#s2t2,1,1 Default 2
  drawatom C4a#t1,0,0 Gray 2
  drawatom C5 Gray 2
  drawatom C9#s2t1,1,1 Gray 2
  drawatom C7#t1,0,-1 Gray 2
  drawatom C9#t0,0,-1 Gray 2
  drawatom C8#t1,0,-1 Gray 2
  drawatom C7#s2t1,1,2 Gray 2
  drawatom C5#s2t1,1,2 Gray 2
  drawatom C6a#s2t1,1,2 Gray 2
  drawatom C4a#s2t0,1,2 Gray 2
  endplane
  plane Plane#2
    pntplane 1 O1
    pntplane 1 N1
    pntplane 1 C9
    dltplane 0.1
    scpplane 14 12 0
    shfplane 1 6 0
    drawatom C9 Gray 2
    drawatom N1 Default 2
    drawatom C8 Gray 2
    drawatom C9#s2t1,1,2 Gray 2
    drawatom C5 Gray 2
    drawatom C7 Gray 2
    drawatom N1#s2t1,1,2 Default 2
    drawatom C8#s2t1,1,2 Gray 2
    drawatom C6a Gray 2
    drawatom H1#s2t1,1,1 Green 2
    drawatom H1#t0,0,1 Green 2
    drawatom C5#s2t1,1,2 Gray 2
    drawatom O2 Default 2
    drawatom C7#s2t1,1,2 Gray 2
    drawatom O2#s2t1,1,2 Default 2
    drawatom C6a#s2t1,1,2 Gray 2
    drawatom C4a Gray 2
    drawatom C2 Gray 2
    drawatom C2#s2t1,1,2 Gray 2
    drawatom C3 Gray 2
    drawatom C3#s2t1,1,2 Gray 2
    drawatom C3#t-1,0,1 Gray 2
    drawatom C1 Gray 2
    drawatom C1#s2t1,1,2 Gray 2
    drawatom Br1#s2t0,0,1 Default 2
    drawatom O1 Default 2
    drawatom O1#s2t1,1,2 Default 2
    drawatom H1#s2t1,1,2 Default 2
    drawatom Br1#t1,1,1 Default 2
    drawatom O2#t-1,0,1 Default 2
    drawatom O2#s2t2,1,1 Default 2
    drawatom C3#s2t-1,0,1 Gray 2
    drawatom C2#s2t-1,0,1 Gray 2
    drawatom O2#s2t-1,0,1 Default 2
    drawatom N1#t-1,0,1 Default 2
    drawatom C1#s2t1,1,1 Gray 2
    drawatom C2#s2t1,1,1 Gray 2
    drawatom C3#s2t1,1,1 Gray 2
    drawatom C1#t0,0,1 Gray 2
    drawatom O1#t0,0,1 Default 2
    drawatom C4a#s2t1,1,2 Gray 2
    drawatom O1#s2t1,1,1 Default 2
  endplane
end contour
  x4lim 0 2 0.02
  drawatom O2 Default 2
  drawatom N1 Default 2
  drawatom C2 Default 2
  drawatom H1 Default 2
  plane Plane#1
    pntplane 1 C3
    pntplane 1 C1
    pntplane 1 C2
    dltplane 0.1
    scpplane 12 12 0
    shfplane 5 5 0
    drawatom N1 Blue 2
    drawatom O1 Default 2
    drawatom O2 Default 2
    drawatom C2 Default 2
    drawatom C3 Default 2
    drawatom Br1 Orange 2
    drawatom C1 Default 2
    drawatom N1#s2t1,1,1 Blue 2
    drawatom C2#s2t1,1,1 Default 2
    drawatom O2#s2t1,1,1 Default 2
    drawatom C3#s2t1,1,1 Default 2
    drawatom C1#s2t1,1,1 Default 2
    drawatom O1#s2t1,1,1 Default 2
    drawatom Br1#s2t1,1,1 Orange 2
    drawatom C9#s2t1,1,1 Default 2
    drawatom H1 Magenta 2
    drawatom H1 Default 2
    drawatom H1#s2t1,1,1 Default 2
    drawatom C9 Default 2
    drawatom C8#s2t1,1,1 Default 2
  endplane
  plane Plane#2
  pntplane 1
  pntplane 1 O1
  pntplane 1 N1
  dltplane 0.1
  scpplane 6 6 0
  shfplane 4 2 0
  drawatom H1#s2t1,1,1 Default 2
  drawatom O2 Default 2
  drawatom N1 Default 2
  drawatom C2 Default 2
  drawatom C1#s2t1,1,1 Default 2
  drawatom C9 Default 2
  drawatom O1#s2t1,1,1 Default 2
  drawatom C3#s2t1,1,1 Default 2
  drawatom C5 Default 2
  drawatom C6 Default 2
  drawatom C8 Default 2
  drawatom C7 Default 2
  endplane
  plane Plane#3
    pntplane 1 Br1
    pntplane 1 C3
    pntplane 1 C2
    dltplane 0.1
    scpplane 12 12 0
    shfplane 6 6 0
    drawatom Br1 Default 2
    drawatom C3 Default 2
    drawatom C2 Default 2
    drawatom C1 Default 2
    drawatom O2 Default 2
    drawatom O1 Default 2
    drawatom Br1#s2t2,0,1 Default 2
    drawatom C4#s2t1,0,1 Default 2
    drawatom C2#s2t1,1,1 Default 2
    drawatom C1#s2t1,1,1 Default 2
    drawatom C3#s2t1,1,1 Default 2
    drawatom O2#s2t2,0,1 Default 2
    drawatom C4#t1,0,0 Default 2
    drawatom O1#s2t1,1,1 Default 2
    drawatom O2#s2t1,1,1 Default 2
    drawatom C6#t1,0,0 Default 2
    drawatom C7#t1,0,-1 Default 2
    drawatom C3#s2t2,0,1 Default 2
    drawatom N1 Default 2
    drawatom C2#s2t2,0,1 Default 2
    drawatom N1#s2t1,1,1 Default 2
    drawatom C1#s2t2,0,1 Default 2
    drawatom C9 Default 2
    drawatom C9#s2t1,1,1 Default 2
    drawatom O1#s2t2,0,1 Default 2
  endplane
end contour
dist
  angles 1 each 1 ttables 1 lsttype 1 dmax 3.5 dhmax 2 hamax 4 dhamin 90
  expdmax 15
  selfirst Br1-1 Br1-2 O1-1 O1-2 O2-1 O2-2 C7-1 C7-2 C8-1 C8-2 C5-1 C5-2
  selfirst C9-1 C9-2 N1-1 N1-2 C1-1 C1-2 C2-1 C2-2 C3-1 C3-2 H1-1 H1-2 C4a-1
  selfirst C4a-2 C6a-1 C6a-2
  selsecnd Br1-1 Br1-2 O1-1 O1-2 O2-1 O2-2 C7-1 C7-2 C8-1 C8-2 C5-1 C5-2
  selsecnd C9-1 C9-2 N1-1 N1-2 C1-1 C1-2 C2-1 C2-2 C3-1 C3-2 H1-1 H1-2 C4a-1
  selsecnd C4a-2 C6a-1 C6a-2
  !inddist H1 | O1 O2 N1 H1
  !inddist O2 | H1
end dist
fourier
  addbord 0 maptype 3 weight 0
end fourier
refine
  print -3 cycles 50 fsquare 0 autkeys 0 autspec 0 convchck 0 keydynam 0
  wilsonmod 0 corr 0.6 uisolim 0
  iext 1 itypex 1 idistr 1 radius 0.01
end refine
mod2d
end mod2d
;






_vrf_PLAT027                     
;
PROBLEM:_diffrn_reflns_theta_full value (too) Low ......      16.93 Degree
RESPONSE: The distance of detector to crystal and wavelenght of 0.56 is chosen
to better resolve the sattelite reflections. With this parameters the
sin(theta)/lambda = 0.565. And it is good enough for data evaluation.
;
_vrf_PLAT029                     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.90 Why?
RESPONSE: 88% is good enough, especially since the
rotation method mostly cannot get better than about 90%.

;
_vrf_PLAT035                     
;
PROBLEM: _ Isolated Hydrogen Atom   (Outside Bond Range ??)        H11 Check 
RESPONSE:This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.


;
_vrf_PLAT701                     
;
PROBLEM: _  Bond    Calc   6.0223(2), Rep  1.52937(6), Dev..   22464.65 Sigma 
              C1-1     -C2-1            1_555   2_556 ........     #   20 Check 
RESPONSE: The atoms have been derived from the higher-dimention structure and 
that priority was given to preserving
information on the relation between atoms in different phases
than on other properties of the low-temperature crystal structures.
Furthermore, the refinements were done on the superspace structure,
while the naming of atoms in the supercell was automatically
generated by the software JANA2020.



;
_vrf_PLAT702                     
;
PROBLEM: _ Angle   Calc    83.62(1), Rep      118.11, Dev..    3448.50 Sigma 
              C9-2    -C9-1    -N1-1       2_667  1_555  1_555     #    9 Check 
RESPONSE: The atoms have been derived from the higher-dimention structure and 
that priority was given to preserving
information on the relation between atoms in different phases
than on other properties of the low-temperature crystal structures.
Furthermore, the refinements were done on the superspace structure,
while the naming of atoms in the supercell was automatically
generated by the software JANA2020.


;
_vrf_PLAT727                     
;
PROBLEM: _ D...A   Calc 2.65470(10), Rep     3.64450 Dev...       0.99 Ang.  
              O1-1     -O2-2            1_555   2_566 ........     #    2 Check 
RESPONSE: The atoms have been derived from the higher-dimention structure and 
that priority was given to preserving
information on the relation between atoms in different phases
than on other properties of the low-temperature crystal structures.
Furthermore, the refinements were done on the superspace structure,
while the naming of atoms in the supercell was automatically
generated by the software JANA2020.

;
_vrf_PLAT776                     
;
PROBLEM: _ Check   D-H Dist in CIF: O1-1     --H1-1      ..       1.57 Ang.  
RESPONSE: This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.
;
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2260450'
loop_
_audit_author_name
_audit_author_address
'Leila Noohinejad'
;DESY
Germany
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H13 N2, C6 H Br2 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H14 Br2 N2 O4'
_chemical_formula_weight         482.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_cell_length_a                   8.78300(10)
_cell_length_b                   9.75300(10)
_cell_length_c                   11.8506(3)
_cell_angle_alpha                97.106(2)
_cell_angle_beta                 104.544(2)
_cell_angle_gamma                115.867(2)
_cell_volume                     851.85(3)

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 0.5 1 0 0 0 1 0 0 0 1
2 0.5 -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            2

_cell_measurement_reflns_used    31513
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      21.84
_cell_measurement_temperature    120
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476

_exptl_absorpt_coefficient_mu    1.882
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark brwon'
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  1
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                   synchrotron
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     0.5
_diffrn_radiation_monochromator  'Si(111) crystal'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Huber Euler Geomtery diffractometer'
_diffrn_detector                 Pilatus
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            14831
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         22.88
_diffrn_reflns_theta_full        19.08
_diffrn_measured_fraction_theta_max 0.63
_diffrn_measured_fraction_theta_full 0.88
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0077
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_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             14831
_reflns_number_gt                14211
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0854
_refine_ls_R_factor_all          0.0455
_refine_ls_wR_factor_ref         0.0855
_refine_ls_goodness_of_fit_ref   6.4824
_refine_ls_goodness_of_fit_gt    6.6094
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         14831
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0
_refine_ls_number_constraints    3
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       115000(4000)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  3964 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0009 0.0008 '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 0.2617 1.3558 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0022 0.0015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0043 0.0028 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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
Br1-1 Br 0.254454 0.575935 0.432672 Uani 0.0253 1 1 d . . .
Br1-1b Br 0.276818 1.080831 0.448422 Uani 0.0237 1 1 d . . .
O1-1 O -0.12386 0.293285 0.280158 Uani 0.0245 1 1 d . . .
O1-1b O -0.10045 0.806233 0.288314 Uani 0.0254 1 1 d . . .
O2-1 O 0.320374 0.460356 0.658064 Uani 0.0272 1 1 d . . .
O2-1b O 0.32861 0.949313 0.668104 Uani 0.0226 1 1 d . . .
C7-1 C 0.787592 0.402213 1.00334 Uani 0.025 1 1 d . . .
C7-1b C 0.762914 0.872231 1.007944 Uani 0.0227 1 1 d . . .
C8-1 C 0.708014 0.481321 1.051484 Uani 0.0249 1 1 d . . .
C8-1b C 0.679742 0.948289 1.056996 Uani 0.0219 1 1 d . . .
C5-1 C 0.555648 0.310772 0.81655 Uani 0.0211 1 1 d . . .
C5-1b C 0.56383 0.821167 0.814592 Uani 0.0194 1 1 d . . .
C9-1 C 0.536022 0.452478 0.976242 Uani 0.0184 1 1 d . . .
C9-1b C 0.545176 0.964445 0.974806 Uani 0.0181 1 1 d . . .
N1-1 N 0.461344 0.362199 0.859202 Uani 0.0201 1 1 d . . .
N1-1b N 0.492086 0.901741 0.852764 Uani 0.0182 1 1 d . . .
C1-1 C -0.05566 0.280678 0.383508 Uani 0.0212 1 1 d . . .
C1-1b C -0.047706 0.787681 0.385596 Uani 0.0197 1 1 d . . .
C2-1 C 0.178728 0.365681 0.585668 Uani 0.0196 1 1 d . . .
C2-1b C 0.17878 0.859791 0.5891 Uani 0.0184 1 1 d . . .
C3-1 C 0.10711 0.389341 0.466464 Uani 0.0213 1 1 d . . .
C3-1b C 0.121118 0.894997 0.4791 Uani 0.0197 1 1 d . . .
H7-1 H 0.898404 1.408552 1.060196 Uiso 0.0286 1 1 d . . .
H7-1b H 0.87001 0.875137 1.065318 Uiso 0.0286 1 1 d . . .
H8-1 H 0.775538 0.558837 1.135708 Uiso 0.0281 1 1 d . . .
H8-1b H 0.717464 0.985842 1.14492 Uiso 0.0281 1 1 d . . .
H5-1 H 0.503258 0.255873 0.7341 Uiso 0.0243 1 1 d . . .
H5-1b H 0.519928 0.778481 0.72985 Uiso 0.0243 1 1 d . . .
H1-2b H 0.270738 0.305639 0.759884 Uiso 0.0287 1 1 d . . .
H1-2 H 0.34616 0.899196 0.75519 Uiso 0.0287 1 1 d . . .
C4-1 C 0.812746 1.258829 0.827198 Uani 0.031 1 1 d . . .
C4-1b C 0.785338 0.724959 0.831408 Uani 0.0311 1 1 d . . .
C6-1 C 0.727348 1.322462 0.881982 Uani 0.0238 1 1 d . . .
C6-1b C 0.707372 0.798088 0.88456 Uani 0.0201 1 1 d . . .
H6a-1 H 0.72464 1.1884 0.747216 Uiso 0.0794 1 1 d . . .
H6a-1b H 0.817314 0.669431 0.87428 Uiso 0.0794 1 1 d . . .
H6b-1 H -1.086512 0.322564 0.830788 Uiso 0.0791 1 1 d . . .
H6b-1b H 0.719304 0.681442 0.748426 Uiso 0.0791 1 1 d . . .
H6c-1 H 0.81895 1.172033 0.872336 Uiso 0.0793 1 1 d . . .
H6c-1b H -1.091218 -0.182643 0.829168 Uiso 0.0793 1 1 d . . .
Br1-2 Br -0.27673 0.419188 1.55164 Uani 0.0237 1 1 d . . .
Br1-2b Br -0.254542 -0.075954 1.567266 Uani 0.0253 1 1 d . . .
O1-2 O 0.106948 0.689473 1.713636 Uani 0.0254 1 1 d . . .
O1-2b O 0.12967 0.20204 1.721552 Uani 0.0245 1 1 d . . .
O2-2 O -0.325588 0.542368 1.32728 Uani 0.0229 1 1 d . . .
O2-2b O -0.318638 0.033051 1.335752 Uani 0.0268 1 1 d . . .
C7-2 C -0.76635 -0.369013 0.98682 Uani 0.0221 1 1 d . . .
C7-2b C -0.803962 0.085291 0.993836 Uani 0.0256 1 1 d . . .
C8-2 C -0.685968 0.5471 0.941314 Uani 0.0221 1 1 d . . .
C8-2b C -0.709328 0.019807 0.945868 Uani 0.0246 1 1 d . . .
C5-2 C -0.58202 0.66758 1.187744 Uani 0.0173 1 1 d . . .
C5-2b C -0.554912 0.202018 1.181258 Uani 0.0231 1 1 d . . .
C9-2 C -0.55965 0.531441 1.018356 Uani 0.0182 1 1 d . . .
C9-2b C -0.553966 0.038869 1.017466 Uani 0.0183 1 1 d . . .
N1-2 N -0.505748 0.592707 1.136702 Uani 0.0182 1 1 d . . .
N1-2b N -0.47667 0.130109 1.130612 Uani 0.0201 1 1 d . . .
C1-2 C 0.051848 0.710619 1.611232 Uani 0.0196 1 1 d . . .
C1-2b C 0.060662 0.21838 1.613546 Uani 0.0213 1 1 d . . .
C2-2 C -0.169268 0.635582 1.416354 Uani 0.0184 1 1 d . . .
C2-2b C -0.169222 0.130264 1.419454 Uani 0.0196 1 1 d . . .
C3-2 C -0.121104 0.605008 1.520912 Uani 0.0197 1 1 d . . .
C3-2b C -0.107124 0.110654 1.533524 Uani 0.0213 1 1 d . . .
H7-2 H -0.847816 -0.348419 0.930652 Uiso 0.0286 1 1 d . . .
H7-2b H -0.920598 0.06473 0.943834 Uiso 0.0286 1 1 d . . .
H8-2 H -0.729386 0.498829 0.856908 Uiso 0.0281 1 1 d . . .
H8-2b H -0.763616 -0.043508 0.862464 Uiso 0.0281 1 1 d . . .
H5-2 H -0.535572 0.703109 1.273116 Uiso 0.0243 1 1 d . . .
H5-2b H -0.487614 0.262537 1.262934 Uiso 0.0243 1 1 d . . .
H1-1b H -0.389974 0.604418 1.199494 Uiso 0.0287 1 1 d . . .
H1-1 H -0.322558 0.188044 1.195298 Uiso 0.0287 1 1 d . . .
C4-2 C -0.788866 -0.22931 1.169146 Uani 0.0309 1 1 d . . .
C4-2b C -0.809218 0.245522 1.172248 Uani 0.0312 1 1 d . . .
C6-2 C -0.71492 -0.307837 1.116238 Uani 0.0212 1 1 d . . .
C6-2b C -0.7198 0.187287 1.11722 Uani 0.0226 1 1 d . . .
H6a-2 H -0.814912 -0.169932 1.129024 Uiso 0.0794 1 1 d . . .
H6a-2b H -0.727042 0.312101 1.24948 Uiso 0.0794 1 1 d . . .
H6b-2 H -0.724354 -0.185115 1.249434 Uiso 0.0791 1 1 d . . .
H6b-2b H 1.091562 1.181109 1.171352 Uiso 0.0791 1 1 d . . .
H6c-2 H 1.093558 0.686424 1.169712 Uiso 0.0793 1 1 d . . .
H6c-2b H -0.82129 0.324186 1.128784 Uiso 0.0793 1 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
Br1-1 Br 0.0014 0.000516 0.00072 0.00045 0.000396 0.0004 0.000211 0.000276
0.000256 0.00024
Br1-1b Br -0.00116 -0.000408 -0.000584 0.0001 -0.000088 -0.000376 -0.000127
0.00003 -0.00006 -0.000352
Br1-2 Br 0.001152 0.000408 0.000584 -0.000098 0.000092 0.000376 0.000128
-0.000026 0.000064 0.000352
Br1-2b Br -0.0014 -0.00052 -0.00072 -0.000454 -0.0004 -0.0004 -0.000214
-0.00028 -0.00026 -0.00024

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


























Br1-1 O1-1 . . 3.1089(2) ?
Br1-1 O2-1 . . 3.04597(14) ?
Br1-1 C1-1 . . 2.82747(16) ?
Br1-1 C2-1 . . 2.87578(11) ?
Br1-1 C3-1 . . 1.87952(8) ?
Br1-1b O1-1b . . 3.0974(2) ?
Br1-1b O2-1b . . 3.06108(13) ?
Br1-1b C1-1b . . 2.85477(17) ?
Br1-1b C2-1b . . 2.85634(10) ?
Br1-1b C3-1b . . 1.88076(8) ?
O1-1 C8-1b . 1_444 3.4255(2) ?
O1-1 C1-1 . . 1.26768(7) ?
O1-1 C3-1 . . 2.33408(17) ?
O1-1 O2-2b . 1_554 2.64454(10) ?
O1-1 C5-2b . 1_554 3.32747(13) ?
O1-1 N1-2b . 1_554 2.74164(18) ?
O1-1 C2-2b . 1_554 2.41631(9) ?
O1-1 H1-1 . 1_554 1.55262(11) ?
O1-1 C4-2b . 1_654 3.49859(8) ?
O1-1b C7-1b . 1_454 3.47769(18) ?
O1-1b C8-1 . 1_454 3.3949(2) ?
O1-1b C1-1b . . 1.19704(6) ?
O1-1b C3-1b . . 2.34183(16) ?
O1-1b O2-2 . 1_554 2.65677(11) ?
O1-1b N1-2 . 1_554 3.1033(2) ?
O1-1b C2-2 . 1_554 2.37601(9) ?
O1-1b H1-1b . 1_554 2.28565(15) ?
O2-1 C5-1 . . 3.35931(11) ?
O2-1 C5-1b . . 3.1974(2) ?
O2-1 N1-1 . . 2.87186(13) ?
O2-1 C2-1 . . 1.18405(9) ?
O2-1 C3-1 . . 2.34234(16) ?
O2-1 H1-2b . . 2.01584(7) ?
O2-1 O1-2b . 1_554 2.67181(10) ?
O2-1 C8-2 . 1_655 3.37914(18) ?
O2-1 C1-2b . 1_554 2.33269(13) ?
O2-1b C5-1 . 1_565 3.17313(19) ?
O2-1b C5-1b . . 3.13563(10) ?
O2-1b N1-1b . . 2.51396(12) ?
O2-1b C2-1b . . 1.24379(9) ?
O2-1b C3-1b . . 2.33077(15) ?
O2-1b H1-2 . . 1.19933(5) ?
O2-1b O1-2 . 1_554 2.65793(11) ?
O2-1b C8-2b . 1_665 3.40730(17) ?
O2-1b C1-2 . 1_554 2.37357(14) ?
C7-1 C8-1 . . 1.40399(3) ?
C7-1 C5-1 . . 2.34665(16) ?
C7-1 C9-1 . . 2.41935(5) ?
C7-1 N1-1 . . 2.77159(13) ?
C7-1 C4-1 . 1_545 2.47802(11) ?
C7-1 C6-1 . 1_545 1.39112(10) ?
C7-1 N1-2b . 1_655 3.47544(13) ?
C7-1b C8-1b . . 1.41464(3) ?
C7-1b C5-1b . . 2.34547(15) ?
C7-1b C9-1b . . 2.41480(5) ?
C7-1b N1-1b . . 2.76660(12) ?
C7-1b C4-1b . . 2.48775(12) ?
C7-1b C6-1b . . 1.40399(9) ?
C7-1b C9-2 . 1_655 3.33907(16) ?
C8-1 C5-1 . . 2.7110(2) ?
C8-1 C9-1 . . 1.43065(7) ?
C8-1 N1-1 . . 2.43003(18) ?
C8-1 C6-1 . 1_545 2.46883(11) ?
C8-1 O2-2 . 1_655 3.35858(17) ?
C8-1 C9-2 . 1_655 2.55077(6) ?
C8-1 N1-2 . 1_655 2.86102(6) ?
C8-1 N1-2b . 1_655 3.45747(12) ?
C8-1b C5-1b . . 2.71556(18) ?
C8-1b C9-1b . . 1.41162(6) ?
C8-1b N1-1b . . 2.41910(16) ?
C8-1b C6-1b . . 2.48983(11) ?
C8-1b O2-2b . 1_665 3.29950(17) ?
C8-1b C9-2b . 1_665 2.53278(6) ?
C8-1b N1-2 . 1_655 3.49668(12) ?
C8-1b N1-2b . 1_665 2.85266(6) ?
C5-1 C9-1 . . 2.29037(11) ?
C5-1 N1-1 . . 1.30504(3) ?
C5-1 C4-1 . 1_545 2.49848(5) ?
C5-1 C6-1 . 1_545 1.45919(6) ?
C5-1 O1-2b . 1_554 3.24299(14) ?
C5-1b C9-1b . . 2.29868(11) ?
C5-1b N1-1b . . 1.30634(3) ?
C5-1b C4-1b . . 2.47982(5) ?
C5-1b C6-1b . . 1.44788(5) ?
C5-1b O1-2 . 1_554 3.44890(15) ?
C5-1b C8-2 . 1_655 3.42701(13) ?
C9-1 N1-1 . . 1.36611(10) ?
C9-1 C6-1 . 1_545 2.85152(7) ?
C9-1 C6-1b . . 3.47968(12) ?
C9-1 C8-2 . 1_655 2.46650(5) ?
C9-1 C9-2 . 1_655 1.49280(3) ?
C9-1 N1-2 . 1_655 2.40119(10) ?
C9-1b N1-1b . . 1.36995(9) ?
C9-1b C6-1b . . 2.85627(7) ?
C9-1b C7-2 . 1_665 3.26027(15) ?
C9-1b C8-2b . 1_665 2.47380(5) ?
C9-1b C9-2b . 1_665 1.49080(3) ?
C9-1b N1-2b . 1_665 2.40144(11) ?
N1-1 H1-2b . . 1.59252(10) ?
N1-1 C6-1 . 1_545 2.48608(5) ?
N1-1 O1-2b . 1_554 2.56894(17) ?
N1-1 C8-2 . 1_655 2.84728(7) ?
N1-1 C8-2b . 1_655 3.42156(12) ?
N1-1 C9-2 . 1_655 2.44659(11) ?
N1-1b C2-1b . . 3.4475(2) ?
N1-1b H1-2 . . 1.48362(7) ?
N1-1b C6-1b . . 2.47863(5) ?
N1-1b O1-2 . 1_554 2.94798(19) ?
N1-1b C8-2b . 1_665 2.84888(7) ?
N1-1b C9-2b . 1_665 2.44633(10) ?
C1-1 C2-1 . . 2.49140(17) ?
C1-1 C3-1 . . 1.35932(10) ?
C1-1 O2-2b . 1_554 2.37189(14) ?
C1-1 C1-2b . 1_554 2.89777(14) ?
C1-1 C2-2b . 1_554 1.55552(6) ?
C1-1 C3-2b . 1_554 2.56779(10) ?
C1-1b C2-1b . . 2.49356(17) ?
C1-1b C3-1b . . 1.43374(11) ?
C1-1b O2-2 . 1_554 2.40981(14) ?
C1-1b C1-2 . 1_554 2.89407(14) ?
C1-1b C2-2 . 1_554 1.55583(6) ?
C1-1b C3-2 . 1_554 2.52687(9) ?
C2-1 C3-1 . . 1.48508(8) ?
C2-1 O1-2b . 1_554 2.38961(9) ?
C2-1 C1-2b . 1_554 1.49598(6) ?
C2-1 C2-2b . 1_554 2.8681(2) ?
C2-1 C3-2b . 1_554 2.50268(15) ?
C2-1b C3-1b . . 1.41583(7) ?
C2-1b O1-2 . 1_554 2.34417(9) ?
C2-1b C1-2 . 1_554 1.50145(6) ?
C2-1b C2-2 . 1_554 2.8695(2) ?
C2-1b C3-2 . 1_554 2.54724(16) ?
C3-1 C1-2b . 1_554 2.54309(10) ?
C3-1 C2-2b . 1_554 2.49139(14) ?
C3-1 C3-2b . 1_554 2.89528(11) ?
C3-1b C1-2 . 1_554 2.50523(9) ?
C3-1b C2-2 . 1_554 2.53191(15) ?
C3-1b C3-2 . 1_554 2.89769(12) ?
H1-2b O1-2b . 1_554 1.12863(7) ?
H1-2 O1-2 . 1_554 2.07891(12) ?
C4-1 C6-1 . . 1.38574(4) ?
C4-1b C6-1b . . 1.38058(4) ?
Br1-2 O1-2 . . 3.1206(2) ?
Br1-2 O2-2 . . 3.06002(13) ?
Br1-2 C1-2 . . 2.86853(17) ?
Br1-2 C2-2 . . 2.78825(10) ?
Br1-2 C3-2 . . 1.88073(8) ?
Br1-2b O1-2b . . 3.1262(2) ?
Br1-2b O2-2b . . 3.07286(14) ?
Br1-2b C1-2b . . 2.84941(16) ?
Br1-2b C2-2b . . 2.80905(10) ?
Br1-2b C3-2b . . 1.87952(8) ?
O1-2 C7-2 . 1_666 3.35347(17) ?
O1-2 C8-2b . 1_666 3.4055(2) ?
O1-2 C1-2 . . 1.26628(7) ?
O1-2 C3-2 . . 2.38828(17) ?
O1-2b C8-2 . 1_656 3.4189(2) ?
O1-2b C1-2b . . 1.33270(7) ?
O1-2b C3-2b . . 2.37666(17) ?
O2-2 C5-2 . . 3.21360(10) ?
O2-2 C5-2b . . 3.01072(19) ?
O2-2 N1-2 . . 2.64628(13) ?
O2-2 C2-2 . . 1.33091(10) ?
O2-2 C3-2 . . 2.34310(16) ?
O2-2 H1-1b . . 1.75342(8) ?
O2-2b C5-2 . 1_545 3.2177(2) ?
O2-2b C5-2b . . 3.49232(11) ?
O2-2b N1-2b . . 2.95864(13) ?
O2-2b C2-2b . . 1.27784(10) ?
O2-2b C3-2b . . 2.38001(16) ?
O2-2b H1-1 . . 2.38659(9) ?
C7-2 C8-2 . 1_545 1.42992(3) ?
C7-2 C5-2 . 1_545 2.40154(15) ?
C7-2 C9-2 . 1_545 2.38014(5) ?
C7-2 N1-2 . 1_545 2.72047(11) ?
C7-2 C4-2 . . 2.50708(12) ?
C7-2 C6-2 . . 1.45007(9) ?
C7-2b C8-2b . . 1.42567(3) ?
C7-2b C5-2b . . 2.40319(18) ?
C7-2b C9-2b . . 2.38632(5) ?
C7-2b N1-2b . . 2.73309(13) ?
C7-2b C4-2b . . 2.49179(12) ?
C7-2b C6-2b . . 1.45931(11) ?
C8-2 C5-2 . . 2.76016(18) ?
C8-2 C9-2 . . 1.32716(6) ?
C8-2 N1-2 . . 2.31403(15) ?
C8-2 C6-2 . 1_565 2.49330(11) ?
C8-2b C5-2b . . 2.7476(2) ?
C8-2b C9-2b . . 1.33213(6) ?
C8-2b N1-2b . . 2.31911(17) ?
C8-2b C6-2b . . 2.49084(12) ?
C5-2 C9-2 . . 2.36586(11) ?
C5-2 N1-2 . . 1.36710(3) ?
C5-2 C4-2 . 1_565 2.41003(5) ?
C5-2 C6-2 . 1_565 1.39130(5) ?
C5-2b C9-2b . . 2.35692(11) ?
C5-2b N1-2b . . 1.35936(3) ?
C5-2b C4-2b . . 2.42870(5) ?
C5-2b C6-2b . . 1.39045(6) ?
C9-2 N1-2 . . 1.32682(9) ?
C9-2 H1-1b . . 2.10360(15) ?
C9-2 C6-2 . 1_565 2.80577(7) ?
C9-2b N1-2b . . 1.33083(10) ?
C9-2b C6-2b . . 2.80986(7) ?
N1-2 H1-1b . . 1.04801(5) ?
N1-2 C4-2b . . 3.43353(15) ?
N1-2 C6-2 . 1_565 2.40088(5) ?
N1-2b H1-1 . . 1.20141(7) ?
N1-2b C6-2b . . 2.40560(5) ?
C1-2 C2-2 . . 2.39368(16) ?
C1-2 C3-2 . . 1.43508(11) ?
C1-2b C2-2b . . 2.40210(17) ?
C1-2b C3-2b . . 1.36947(10) ?
C2-2 C3-2 . . 1.31962(6) ?
C2-2b C3-2b . . 1.39502(7) ?
C4-2 C6-2 . . 1.38608(4) ?
C4-2b C6-2b . . 1.38543(3) ?

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
O1-1 Br1-1 O2-1 . . . 98.693(3) ?
O1-1 Br1-1 C1-1 . . . 24.063(2) ?
O1-1 Br1-1 C2-1 . . . 75.859(3) ?
O1-1 Br1-1 C3-1 . . . 48.460(3) ?
O2-1 Br1-1 C1-1 . . . 74.630(3) ?
O2-1 Br1-1 C2-1 . . . 22.835(2) ?
O2-1 Br1-1 C3-1 . . . 50.234(3) ?
C1-1 Br1-1 C2-1 . . . 51.796(3) ?
C1-1 Br1-1 C3-1 . . . 24.398(2) ?
C2-1 Br1-1 C3-1 . . . 27.402(3) ?
O1-1b Br1-1b O2-1b . . . 98.429(3) ?
O1-1b Br1-1b C1-1b . . . 22.735(2) ?
O1-1b Br1-1b C2-1b . . . 74.500(3) ?
O1-1b Br1-1b C3-1b . . . 48.978(3) ?
O2-1b Br1-1b C1-1b . . . 75.717(3) ?
O2-1b Br1-1b C2-1b . . . 23.946(2) ?
O2-1b Br1-1b C3-1b . . . 49.519(3) ?
C1-1b Br1-1b C2-1b . . . 51.776(3) ?
C1-1b Br1-1b C3-1b . . . 26.244(2) ?
C2-1b Br1-1b C3-1b . . . 25.576(2) ?
Br1-1 O1-1 C8-1b . . 1_444 140.277(2) ?
Br1-1 O1-1 C1-1 . . . 65.429(3) ?
Br1-1 O1-1 C3-1 . . . 37.065(3) ?
Br1-1 O1-1 O2-2b . . 1_554 129.089(3) ?
Br1-1 O1-1 C5-2b . . 1_554 140.769(2) ?
Br1-1 O1-1 N1-2b . . 1_554 159.957(2) ?
Br1-1 O1-1 C2-2b . . 1_554 100.301(3) ?
Br1-1 O1-1 H1-1 . . 1_554 164.677(2) ?
Br1-1 O1-1 C4-2b . . 1_654 72.384(2) ?
C8-1b O1-1 C1-1 1_444 . . 112.673(3) ?
C8-1b O1-1 C3-1 1_444 . . 131.313(3) ?
C8-1b O1-1 O2-2b 1_444 . 1_554 64.357(3) ?
C8-1b O1-1 C5-2b 1_444 . 1_554 76.832(3) ?
C8-1b O1-1 N1-2b 1_444 . 1_554 53.726(3) ?
C8-1b O1-1 C2-2b 1_444 . 1_554 86.485(3) ?
C8-1b O1-1 H1-1 1_444 . 1_554 49.696(3) ?
C8-1b O1-1 C4-2b 1_444 . 1_654 68.021(3) ?
C1-1 O1-1 C3-1 . . . 28.366(2) ?
C1-1 O1-1 O2-2b . . 1_554 63.662(3) ?
C1-1 O1-1 C5-2b . . 1_554 119.959(2) ?
C1-1 O1-1 N1-2b . . 1_554 128.162(3) ?
C1-1 O1-1 C2-2b . . 1_554 34.875(3) ?
C1-1 O1-1 H1-1 . . 1_554 125.679(3) ?
C1-1 O1-1 C4-2b . . 1_654 92.457(2) ?
C3-1 O1-1 O2-2b . . 1_554 92.027(3) ?
C3-1 O1-1 C5-2b . . 1_554 137.122(2) ?
C3-1 O1-1 N1-2b . . 1_554 154.046(2) ?
C3-1 O1-1 C2-2b . . 1_554 63.236(3) ?
C3-1 O1-1 H1-1 . . 1_554 152.815(2) ?
C3-1 O1-1 C4-2b . . 1_654 82.798(2) ?
O2-2b O1-1 C5-2b 1_554 . 1_554 70.519(2) ?
O2-2b O1-1 N1-2b 1_554 . 1_554 66.610(3) ?
O2-2b O1-1 C2-2b 1_554 . 1_554 28.800(3) ?
O2-2b O1-1 H1-1 1_554 . 1_554 63.155(3) ?
O2-2b O1-1 C4-2b 1_554 . 1_654 109.2188(18) ?
C5-2b O1-1 N1-2b 1_554 . 1_554 23.4322(19) ?
C5-2b O1-1 C2-2b 1_554 . 1_554 92.770(2) ?
C5-2b O1-1 H1-1 1_554 . 1_554 27.1519(19) ?
C5-2b O1-1 C4-2b 1_554 . 1_654 139.529(2) ?
N1-2b O1-1 C2-2b 1_554 . 1_554 94.354(3) ?
N1-2b O1-1 H1-1 1_554 . 1_554 4.7798(18) ?
N1-2b O1-1 C4-2b 1_554 . 1_654 117.209(2) ?
C2-2b O1-1 H1-1 1_554 . 1_554 91.331(3) ?
C2-2b O1-1 C4-2b 1_554 . 1_654 104.1411(17) ?
H1-1 O1-1 C4-2b 1_554 . 1_654 114.570(2) ?
Br1-1b O1-1b C7-1b . . 1_454 110.650(3) ?
Br1-1b O1-1b C8-1 . . 1_454 139.777(2) ?
Br1-1b O1-1b C1-1b . . . 67.170(3) ?
Br1-1b O1-1b C3-1b . . . 37.295(3) ?
Br1-1b O1-1b O2-2 . . 1_554 132.207(3) ?
Br1-1b O1-1b N1-2 . . 1_554 166.2484(18) ?
Br1-1b O1-1b C2-2 . . 1_554 102.203(3) ?
Br1-1b O1-1b H1-1b . . 1_554 170.362(2) ?
C7-1b O1-1b C8-1 1_454 . 1_454 66.070(3) ?
C7-1b O1-1b C1-1b 1_454 . . 177.781(2) ?
C7-1b O1-1b C3-1b 1_454 . . 147.945(3) ?
C7-1b O1-1b O2-2 1_454 . 1_554 117.142(3) ?
C7-1b O1-1b N1-2 1_454 . 1_554 64.854(3) ?
C7-1b O1-1b C2-2 1_454 . 1_554 147.141(3) ?
C7-1b O1-1b H1-1b 1_454 . 1_554 76.902(3) ?
C8-1 O1-1b C1-1b 1_454 . . 115.214(3) ?
C8-1 O1-1b C3-1b 1_454 . . 134.004(3) ?
C8-1 O1-1b O2-2 1_454 . 1_554 66.116(3) ?
C8-1 O1-1b N1-2 1_454 . 1_554 52.007(3) ?
C8-1 O1-1b C2-2 1_454 . 1_554 88.528(3) ?
C8-1 O1-1b H1-1b 1_454 . 1_554 48.159(3) ?
C1-1b O1-1b C3-1b . . . 29.876(2) ?
C1-1b O1-1b O2-2 . . 1_554 65.039(3) ?
C1-1b O1-1b N1-2 . . 1_554 117.361(3) ?
C1-1b O1-1b C2-2 . . 1_554 35.033(3) ?
C1-1b O1-1b H1-1b . . 1_554 105.310(3) ?
C3-1b O1-1b O2-2 . . 1_554 94.913(3) ?
C3-1b O1-1b N1-2 . . 1_554 145.732(3) ?
C3-1b O1-1b C2-2 . . 1_554 64.909(3) ?
C3-1b O1-1b H1-1b . . 1_554 134.916(3) ?
O2-2 O1-1b N1-2 1_554 . 1_554 54.027(3) ?
O2-2 O1-1b C2-2 1_554 . 1_554 30.010(3) ?
O2-2 O1-1b H1-1b 1_554 . 1_554 40.695(3) ?
N1-2 O1-1b C2-2 1_554 . 1_554 83.285(3) ?
N1-2 O1-1b H1-1b 1_554 . 1_554 14.141(2) ?
C2-2 O1-1b H1-1b 1_554 . 1_554 70.506(3) ?
Br1-1 O2-1 C5-1 . . . 144.4683(15) ?
Br1-1 O2-1 C5-1b . . . 88.709(3) ?
Br1-1 O2-1 N1-1 . . . 165.9258(15) ?
Br1-1 O2-1 C2-1 . . . 70.483(3) ?
Br1-1 O2-1 C3-1 . . . 38.082(3) ?
Br1-1 O2-1 H1-2b . . . 156.293(2) ?
Br1-1 O2-1 O1-2b . . 1_554 133.908(3) ?
Br1-1 O2-1 C8-2 . . 1_655 136.5851(19) ?
Br1-1 O2-1 C1-2b . . 1_554 103.990(3) ?
C5-1 O2-1 C5-1b . . . 98.011(3) ?
C5-1 O2-1 N1-1 . . . 22.4749(14) ?
C5-1 O2-1 C2-1 . . . 115.346(2) ?
C5-1 O2-1 C3-1 . . . 138.349(2) ?
C5-1 O2-1 H1-2b . . . 44.8916(18) ?
C5-1 O2-1 O1-2b . . 1_554 63.867(2) ?
C5-1 O2-1 C8-2 . . 1_655 75.457(2) ?
C5-1 O2-1 C1-2b . . 1_554 88.413(3) ?
C5-1b O2-1 N1-1 . . . 89.890(3) ?
C5-1b O2-1 C2-1 . . . 145.072(2) ?
C5-1b O2-1 C3-1 . . . 121.321(3) ?
C5-1b O2-1 H1-2b . . . 113.313(3) ?
C5-1b O2-1 O1-2b . . 1_554 130.102(3) ?
C5-1b O2-1 C8-2 . . 1_655 62.739(3) ?
C5-1b O2-1 C1-2b . . 1_554 148.218(2) ?
N1-1 O2-1 C2-1 . . . 116.930(3) ?
N1-1 O2-1 C3-1 . . . 148.148(2) ?
N1-1 O2-1 H1-2b . . . 32.408(2) ?
N1-1 O2-1 O1-2b . . 1_554 55.071(3) ?
N1-1 O2-1 C8-2 . . 1_655 53.4473(19) ?
N1-1 O2-1 C1-2b . . 1_554 84.325(3) ?
C2-1 O2-1 C3-1 . . . 32.407(3) ?
C2-1 O2-1 H1-2b . . . 85.998(3) ?
C2-1 O2-1 O1-2b . . 1_554 63.427(3) ?
C2-1 O2-1 C8-2 . . 1_655 114.277(3) ?
C2-1 O2-1 C1-2b . . 1_554 33.518(3) ?
C3-1 O2-1 H1-2b . . . 118.380(3) ?
C3-1 O2-1 O1-2b . . 1_554 95.826(3) ?
C3-1 O2-1 C8-2 . . 1_655 132.588(2) ?
C3-1 O2-1 C1-2b . . 1_554 65.909(3) ?
H1-2b O2-1 O1-2b . . 1_554 22.825(2) ?
H1-2b O2-1 C8-2 . . 1_655 56.023(2) ?
H1-2b O2-1 C1-2b . . 1_554 52.606(3) ?
O1-2b O2-1 C8-2 1_554 . 1_655 67.643(3) ?
O1-2b O2-1 C1-2b 1_554 . 1_554 29.918(2) ?
C8-2 O2-1 C1-2b 1_655 . 1_554 89.311(3) ?
Br1-1b O2-1b C5-1 . . 1_565 84.212(3) ?
Br1-1b O2-1b C5-1b . . . 142.3087(15) ?
Br1-1b O2-1b N1-1b . . . 158.275(2) ?
Br1-1b O2-1b C2-1b . . . 68.760(3) ?
Br1-1b O2-1b C3-1b . . . 37.862(3) ?
Br1-1b O2-1b H1-2 . . . 178.2722(13) ?
Br1-1b O2-1b O1-2 . . 1_554 130.612(3) ?
Br1-1b O2-1b C8-2b . . 1_665 134.8495(18) ?
Br1-1b O2-1b C1-2 . . 1_554 102.208(3) ?
C5-1 O2-1b C5-1b 1_565 . . 99.194(3) ?
C5-1 O2-1b N1-1b 1_565 . . 85.045(3) ?
C5-1 O2-1b C2-1b 1_565 . . 137.656(2) ?
C5-1 O2-1b C3-1b 1_565 . . 115.288(3) ?
C5-1 O2-1b H1-2 1_565 . . 95.136(3) ?
C5-1 O2-1b O1-2 1_565 . 1_554 133.092(3) ?
C5-1 O2-1b C8-2b 1_565 . 1_665 66.113(3) ?
C5-1 O2-1b C1-2 1_565 . 1_554 146.271(2) ?
C5-1b O2-1b N1-1b . . . 23.6132(16) ?
C5-1b O2-1b C2-1b . . . 122.251(2) ?
C5-1b O2-1b C3-1b . . . 142.310(2) ?
C5-1b O2-1b H1-2 . . . 39.3658(16) ?
C5-1b O2-1b O1-2 . . 1_554 72.538(2) ?
C5-1b O2-1b C8-2b . . 1_665 78.314(2) ?
C5-1b O2-1b C1-2 . . 1_554 95.431(2) ?
N1-1b O2-1b C2-1b . . . 129.984(3) ?
N1-1b O2-1b C3-1b . . . 159.416(2) ?
N1-1b O2-1b H1-2 . . . 22.842(2) ?
N1-1b O2-1b O1-2 . . 1_554 69.437(3) ?
N1-1b O2-1b C8-2b . . 1_665 55.052(2) ?
N1-1b O2-1b C1-2 . . 1_554 97.204(3) ?
C2-1b O2-1b C3-1b . . . 30.902(3) ?
C2-1b O2-1b H1-2 . . . 110.896(3) ?
C2-1b O2-1b O1-2 . . 1_554 61.878(3) ?
C2-1b O2-1b C8-2b . . 1_665 111.180(3) ?
C2-1b O2-1b C1-2 . . 1_554 33.450(3) ?
C3-1b O2-1b H1-2 . . . 141.752(3) ?
C3-1b O2-1b O1-2 . . 1_554 92.756(3) ?
C3-1b O2-1b C8-2b . . 1_665 128.418(2) ?
C3-1b O2-1b C1-2 . . 1_554 64.346(3) ?
H1-2 O2-1b O1-2 . . 1_554 49.018(3) ?
H1-2 O2-1b C8-2b . . 1_665 43.5338(18) ?
H1-2 O2-1b C1-2 . . 1_554 77.454(3) ?
O1-2 O2-1b C8-2b 1_554 . 1_665 67.000(3) ?
O1-2 O2-1b C1-2 1_554 . 1_554 28.439(2) ?
C8-2b O2-1b C1-2 1_665 . 1_554 87.591(3) ?
C8-1 C7-1 C5-1 . . . 88.884(2) ?
C8-1 C7-1 C9-1 . . . 31.737(2) ?
C8-1 C7-1 N1-1 . . . 61.212(3) ?
C8-1 C7-1 C4-1 . . 1_545 150.4033(17) ?
C8-1 C7-1 C6-1 . . 1_545 124.077(2) ?
C8-1 C7-1 N1-2b . . 1_655 77.5991(17) ?
C8-1 C7-1 H1-1 . . 1_655 83.5936(17) ?
C5-1 C7-1 C9-1 . . . 57.420(2) ?
C5-1 C7-1 N1-1 . . . 27.9994(19) ?
C5-1 C7-1 C4-1 . . 1_545 62.307(2) ?
C5-1 C7-1 C6-1 . . 1_545 35.539(2) ?
C5-1 C7-1 N1-2b . . 1_655 94.108(3) ?
C5-1 C7-1 H1-1 . . 1_655 113.721(3) ?
C9-1 C7-1 N1-1 . . . 29.5306(19) ?
C9-1 C7-1 C4-1 . . 1_545 119.675(2) ?
C9-1 C7-1 C6-1 . . 1_545 92.918(2) ?
C9-1 C7-1 N1-2b . . 1_655 78.0984(18) ?
C9-1 C7-1 H1-1 . . 1_655 93.2893(18) ?
N1-1 C7-1 C4-1 . . 1_545 90.300(3) ?
N1-1 C7-1 C6-1 . . 1_545 63.536(3) ?
N1-1 C7-1 N1-2b . . 1_655 84.047(3) ?
N1-1 C7-1 H1-1 . . 1_655 103.749(3) ?
C4-1 C7-1 C6-1 1_545 . 1_545 26.7699(18) ?
C4-1 C7-1 N1-2b 1_545 . 1_655 109.218(2) ?
C4-1 C7-1 H1-1 1_545 . 1_655 112.994(2) ?
C6-1 C7-1 N1-2b 1_545 . 1_655 104.885(3) ?
C6-1 C7-1 H1-1 1_545 . 1_655 117.720(3) ?
N1-2b C7-1 H1-1 1_655 . 1_655 20.203(2) ?
O1-1b C7-1b C8-1b 1_656 . . 88.142(2) ?
O1-1b C7-1b C5-1b 1_656 . . 155.962(2) ?
O1-1b C7-1b C9-1b 1_656 . . 117.4675(18) ?
O1-1b C7-1b N1-1b 1_656 . . 143.1032(18) ?
O1-1b C7-1b C4-1b 1_656 . . 118.234(2) ?
O1-1b C7-1b C6-1b 1_656 . . 139.414(2) ?
O1-1b C7-1b C9-2 1_656 . 1_655 70.916(3) ?
C8-1b C7-1b C5-1b . . . 88.893(2) ?
C8-1b C7-1b C9-1b . . . 31.2676(19) ?
C8-1b C7-1b N1-1b . . . 60.930(2) ?
C8-1b C7-1b C4-1b . . . 150.5399(18) ?
C8-1b C7-1b C6-1b . . . 124.098(2) ?
C8-1b C7-1b C9-2 . . 1_655 87.607(2) ?
C5-1b C7-1b C9-1b . . . 57.727(2) ?
C5-1b C7-1b N1-1b . . . 28.0946(18) ?
C5-1b C7-1b C4-1b . . . 61.655(2) ?
C5-1b C7-1b C6-1b . . . 35.286(2) ?
C5-1b C7-1b C9-2 . . 1_655 85.131(3) ?
C9-1b C7-1b N1-1b . . . 29.6802(18) ?
C9-1b C7-1b C4-1b . . . 119.354(2) ?
C9-1b C7-1b C6-1b . . . 93.008(2) ?
C9-1b C7-1b C9-2 . . 1_655 87.7009(19) ?
N1-1b C7-1b C4-1b . . . 89.675(3) ?
N1-1b C7-1b C6-1b . . . 63.374(2) ?
N1-1b C7-1b C9-2 . . 1_655 87.104(3) ?
C4-1b C7-1b C6-1b . . . 26.4544(18) ?
C4-1b C7-1b C9-2 . . 1_655 89.066(3) ?
C6-1b C7-1b C9-2 . . 1_655 85.245(3) ?
O1-1b C8-1 C7-1 1_656 . . 129.479(2) ?
O1-1b C8-1 C5-1 1_656 . . 157.078(2) ?
O1-1b C8-1 C9-1 1_656 . . 111.141(3) ?
O1-1b C8-1 N1-1 1_656 . . 137.551(2) ?
O1-1b C8-1 C6-1 1_656 . 1_545 150.641(2) ?
O1-1b C8-1 O2-2 1_656 . 1_655 46.328(3) ?
O1-1b C8-1 C9-2 1_656 . 1_655 82.097(3) ?
O1-1b C8-1 N1-2 1_656 . 1_655 58.740(2) ?
O1-1b C8-1 N1-2b 1_656 . 1_655 113.212(3) ?
O1-1b C8-1 H1-1b 1_656 . 1_655 42.317(2) ?
O1-1b C8-1 H1-1 1_656 . 1_655 102.152(3) ?
C7-1 C8-1 C5-1 . . . 59.932(2) ?
C7-1 C8-1 C9-1 . . . 117.184(3) ?
C7-1 C8-1 N1-1 . . . 88.366(2) ?
C7-1 C8-1 C6-1 . . 1_545 27.8214(18) ?
C7-1 C8-1 O2-2 . . 1_655 130.6730(17) ?
C7-1 C8-1 C9-2 . . 1_655 147.119(2) ?
C7-1 C8-1 N1-2 . . 1_655 170.6063(17) ?
C7-1 C8-1 N1-2b . . 1_655 79.0350(18) ?
C7-1 C8-1 H1-1b . . 1_655 161.2846(15) ?
C7-1 C8-1 H1-1 . . 1_655 72.5748(17) ?
C5-1 C8-1 C9-1 . . . 57.651(3) ?
C5-1 C8-1 N1-1 . . . 28.750(2) ?
C5-1 C8-1 C6-1 . . 1_545 32.2940(19) ?
C5-1 C8-1 O2-2 . . 1_655 148.844(2) ?
C5-1 C8-1 C9-2 . . 1_655 87.370(2) ?
C5-1 C8-1 N1-2 . . 1_655 114.575(2) ?
C5-1 C8-1 N1-2b . . 1_655 88.319(3) ?
C5-1 C8-1 H1-1b . . 1_655 135.492(2) ?
C5-1 C8-1 H1-1 . . 1_655 100.725(3) ?
C9-1 C8-1 N1-1 . . . 28.9270(19) ?
C9-1 C8-1 C6-1 . . 1_545 89.913(3) ?
C9-1 C8-1 O2-2 . . 1_655 101.118(3) ?
C9-1 C8-1 C9-2 . . 1_655 29.9367(19) ?
C9-1 C8-1 N1-2 . . 1_655 56.934(2) ?
C9-1 C8-1 N1-2b . . 1_655 92.682(3) ?
C9-1 C8-1 H1-1b . . 1_655 78.036(3) ?
C9-1 C8-1 H1-1 . . 1_655 112.584(3) ?
N1-1 C8-1 C6-1 . . 1_545 60.986(2) ?
N1-1 C8-1 O2-2 . . 1_655 126.370(3) ?
N1-1 C8-1 C9-2 . . 1_655 58.780(2) ?
N1-1 C8-1 N1-2 . . 1_655 85.827(2) ?
N1-1 C8-1 N1-2b . . 1_655 89.670(3) ?
N1-1 C8-1 H1-1b . . 1_655 106.797(3) ?
N1-1 C8-1 H1-1 . . 1_655 108.094(3) ?
C6-1 C8-1 O2-2 1_545 . 1_655 151.6201(18) ?
C6-1 C8-1 C9-2 1_545 . 1_655 119.659(3) ?
C6-1 C8-1 N1-2 1_545 . 1_655 146.746(2) ?
C6-1 C8-1 N1-2b 1_545 . 1_655 84.786(2) ?
C6-1 C8-1 H1-1b 1_545 . 1_655 166.6097(19) ?
C6-1 C8-1 H1-1 1_545 . 1_655 87.305(2) ?
O2-2 C8-1 C9-2 1_655 . 1_655 75.762(2) ?
O2-2 C8-1 N1-2 1_655 . 1_655 49.5720(18) ?
O2-2 C8-1 N1-2b 1_655 . 1_655 68.790(3) ?
O2-2 C8-1 H1-1b 1_655 . 1_655 30.7377(16) ?
O2-2 C8-1 H1-1 1_655 . 1_655 64.321(2) ?
C9-2 C8-1 N1-2 1_655 . 1_655 27.6277(19) ?
C9-2 C8-1 N1-2b 1_655 . 1_655 97.990(2) ?
C9-2 C8-1 H1-1b 1_655 . 1_655 48.922(2) ?
C9-2 C8-1 H1-1 1_655 . 1_655 113.9441(19) ?
N1-2 C8-1 N1-2b 1_655 . 1_655 93.5372(18) ?
N1-2 C8-1 H1-1b 1_655 . 1_655 21.2964(18) ?
N1-2 C8-1 H1-1 1_655 . 1_655 102.2593(17) ?
N1-2b C8-1 H1-1b 1_655 . 1_655 89.915(2) ?
N1-2b C8-1 H1-1 1_655 . 1_655 20.023(2) ?
H1-1b C8-1 H1-1 1_655 . 1_655 91.921(2) ?
O1-1 C8-1b C7-1b 1_666 . . 128.794(2) ?
O1-1 C8-1b C5-1b 1_666 . . 144.527(3) ?
O1-1 C8-1b C9-1b 1_666 . . 100.814(3) ?
O1-1 C8-1b N1-1b 1_666 . . 124.648(3) ?
O1-1 C8-1b C6-1b 1_666 . . 146.530(2) ?
O1-1 C8-1b O2-2b 1_666 . 1_665 46.266(3) ?
O1-1 C8-1b C9-2b 1_666 . 1_665 76.581(3) ?
O1-1 C8-1b N1-2 1_666 . 1_655 117.688(3) ?
O1-1 C8-1b N1-2b 1_666 . 1_665 50.789(2) ?
O1-1 C8-1b H1-1 1_666 . 1_665 26.0608(19) ?
C7-1b C8-1b C5-1b . . . 59.718(2) ?
C7-1b C8-1b C9-1b . . . 117.390(2) ?
C7-1b C8-1b N1-1b . . . 88.332(2) ?
C7-1b C8-1b C6-1b . . . 27.8363(18) ?
C7-1b C8-1b O2-2b . . 1_665 130.3702(18) ?
C7-1b C8-1b C9-2b . . 1_665 147.4893(19) ?
C7-1b C8-1b N1-2 . . 1_655 80.2515(18) ?
C7-1b C8-1b N1-2b . . 1_665 171.2780(13) ?
C7-1b C8-1b H1-1 . . 1_665 154.4151(19) ?
C5-1b C8-1b C9-1b . . . 57.821(2) ?
C5-1b C8-1b N1-1b . . . 28.7411(19) ?
C5-1b C8-1b C6-1b . . . 31.9250(18) ?
C5-1b C8-1b O2-2b . . 1_665 161.538(2) ?
C5-1b C8-1b C9-2b . . 1_665 87.802(2) ?
C5-1b C8-1b N1-2 . . 1_655 97.248(3) ?
C5-1b C8-1b N1-2b . . 1_665 114.933(2) ?
C5-1b C8-1b H1-1 . . 1_665 133.871(2) ?
C9-1b C8-1b N1-1b . . . 29.0938(18) ?
C9-1b C8-1b C6-1b . . . 89.726(3) ?
C9-1b C8-1b O2-2b . . 1_665 110.875(2) ?
C9-1b C8-1b C9-2b . . 1_665 30.1194(17) ?
C9-1b C8-1b N1-2 . . 1_655 111.033(3) ?
C9-1b C8-1b N1-2b . . 1_665 57.194(2) ?
C9-1b C8-1b H1-1 . . 1_665 78.870(3) ?
N1-1b C8-1b C6-1b . . . 60.632(2) ?
N1-1b C8-1b O2-2b . . 1_665 138.605(2) ?
N1-1b C8-1b C9-2b . . 1_665 59.157(2) ?
N1-1b C8-1b N1-2 . . 1_655 106.677(3) ?
N1-1b C8-1b N1-2b . . 1_665 86.205(2) ?
N1-1b C8-1b H1-1 . . 1_665 106.570(3) ?
C6-1b C8-1b O2-2b . . 1_665 154.6288(17) ?
C6-1b C8-1b C9-2b . . 1_665 119.724(2) ?
C6-1b C8-1b N1-2 . . 1_655 86.829(2) ?
C6-1b C8-1b N1-2b . . 1_665 146.6248(18) ?
C6-1b C8-1b H1-1 . . 1_665 158.9352(18) ?
O2-2b C8-1b C9-2b 1_665 . 1_665 81.190(2) ?
O2-2b C8-1b N1-2 1_665 . 1_655 72.298(3) ?
O2-2b C8-1b N1-2b 1_665 . 1_665 56.9340(19) ?
O2-2b C8-1b H1-1 1_665 . 1_665 45.550(2) ?
C9-2b C8-1b N1-2 1_665 . 1_655 107.4029(19) ?
C9-2b C8-1b N1-2b 1_665 . 1_665 27.808(2) ?
C9-2b C8-1b H1-1 1_665 . 1_665 51.600(2) ?
N1-2 C8-1b N1-2b 1_655 . 1_665 107.8402(17) ?
N1-2 C8-1b H1-1 1_655 . 1_665 113.724(2) ?
N1-2b C8-1b H1-1 1_665 . 1_665 24.8043(19) ?
O2-1 C5-1 O2-1b . . 1_545 100.718(3) ?
O2-1 C5-1 C7-1 . . . 135.694(2) ?
O2-1 C5-1 C8-1 . . . 108.966(2) ?
O2-1 C5-1 C9-1 . . . 82.125(2) ?
O2-1 C5-1 N1-1 . . . 57.2713(18) ?
O2-1 C5-1 H1-2b . . . 36.3791(18) ?
O2-1 C5-1 H1-2 . . 1_545 116.225(3) ?
O2-1 C5-1 C4-1 . . 1_545 141.2544(16) ?
O2-1 C5-1 C6-1 . . 1_545 150.422(2) ?
O2-1 C5-1 O1-2b . . 1_554 47.702(2) ?
O2-1b C5-1 C7-1 1_545 . . 122.706(3) ?
O2-1b C5-1 C8-1 1_545 . . 137.707(3) ?
O2-1b C5-1 C9-1 1_545 . . 132.638(2) ?
O2-1b C5-1 N1-1 1_545 . . 113.127(2) ?
O2-1b C5-1 H1-2b 1_545 . . 84.648(3) ?
O2-1b C5-1 H1-2 1_545 . 1_545 20.008(2) ?
O2-1b C5-1 C4-1 1_545 . 1_545 82.032(2) ?
O2-1b C5-1 C6-1 1_545 . 1_545 101.677(3) ?
O2-1b C5-1 O1-2b 1_545 . 1_554 69.735(3) ?
C7-1 C5-1 C8-1 . . . 31.184(2) ?
C7-1 C5-1 C9-1 . . . 62.885(2) ?
C7-1 C5-1 N1-1 . . . 94.418(2) ?
C7-1 C5-1 H1-2b . . . 132.301(2) ?
C7-1 C5-1 H1-2 . . 1_545 104.708(3) ?
C7-1 C5-1 C4-1 . . 1_545 61.426(2) ?
C7-1 C5-1 C6-1 . . 1_545 33.6516(19) ?
C7-1 C5-1 O1-2b . . 1_554 137.280(2) ?
C8-1 C5-1 C9-1 . . . 31.8501(19) ?
C8-1 C5-1 N1-1 . . . 63.587(2) ?
C8-1 C5-1 H1-2b . . . 101.764(3) ?
C8-1 C5-1 H1-2 . . 1_545 117.853(3) ?
C8-1 C5-1 C4-1 . . 1_545 92.412(2) ?
C8-1 C5-1 C6-1 . . 1_545 64.680(3) ?
C8-1 C5-1 O1-2b . . 1_554 109.812(3) ?
C9-1 C5-1 N1-1 . . . 31.764(2) ?
C9-1 C5-1 H1-2b . . . 69.955(3) ?
C9-1 C5-1 H1-2 . . 1_545 119.127(2) ?
C9-1 C5-1 C4-1 . . 1_545 124.253(2) ?
C9-1 C5-1 C6-1 . . 1_545 96.495(3) ?
C9-1 C5-1 O1-2b . . 1_554 79.175(3) ?
N1-1 C5-1 H1-2b . . . 38.191(2) ?
N1-1 C5-1 H1-2 . . 1_545 109.574(2) ?
N1-1 C5-1 C4-1 . . 1_545 155.8119(19) ?
N1-1 C5-1 C6-1 . . 1_545 128.066(2) ?
N1-1 C5-1 O1-2b . . 1_554 48.392(2) ?
H1-2b C5-1 H1-2 . . 1_545 91.603(3) ?
H1-2b C5-1 C4-1 . . 1_545 165.2251(18) ?
H1-2b C5-1 C6-1 . . 1_545 165.3806(17) ?
H1-2b C5-1 O1-2b . . 1_554 15.4325(17) ?
H1-2 C5-1 C4-1 1_545 . 1_545 77.939(2) ?
H1-2 C5-1 C6-1 1_545 . 1_545 90.391(3) ?
H1-2 C5-1 O1-2b 1_545 . 1_554 76.213(3) ?
C4-1 C5-1 C6-1 1_545 . 1_545 27.7760(19) ?
C4-1 C5-1 O1-2b 1_545 . 1_554 151.6745(19) ?
C6-1 C5-1 O1-2b 1_545 . 1_554 161.2002(18) ?
O2-1 C5-1b O2-1b . . . 96.470(3) ?
O2-1 C5-1b C7-1b . . . 117.269(3) ?
O2-1 C5-1b C8-1b . . . 130.136(3) ?
O2-1 C5-1b C9-1b . . . 132.299(2) ?
O2-1 C5-1b N1-1b . . . 121.216(2) ?
O2-1 C5-1b H1-2 . . . 96.997(3) ?
O2-1 C5-1b C4-1b . . . 77.112(2) ?
O2-1 C5-1b C6-1b . . . 94.638(3) ?
O2-1 C5-1b O1-2 . . 1_554 65.155(3) ?
O2-1 C5-1b C8-2 . . 1_655 61.225(3) ?
O2-1b C5-1b C7-1b . . . 141.660(2) ?
O2-1b C5-1b C8-1b . . . 112.233(2) ?
O2-1b C5-1b C9-1b . . . 81.560(2) ?
O2-1b C5-1b N1-1b . . . 50.430(2) ?
O2-1b C5-1b H1-2 . . . 19.0065(14) ?
O2-1b C5-1b C4-1b . . . 149.8709(15) ?
O2-1b C5-1b C6-1b . . . 166.3798(19) ?
O2-1b C5-1b O1-2 . . 1_554 47.319(2) ?
O2-1b C5-1b C8-2 . . 1_655 109.638(2) ?
C7-1b C5-1b C8-1b . . . 31.3887(19) ?
C7-1b C5-1b C9-1b . . . 62.650(2) ?
C7-1b C5-1b N1-1b . . . 94.177(2) ?
C7-1b C5-1b H1-2 . . . 129.778(2) ?
C7-1b C5-1b C4-1b . . . 61.997(2) ?
C7-1b C5-1b C6-1b . . . 34.0658(18) ?
C7-1b C5-1b O1-2 . . 1_554 130.688(2) ?
C7-1b C5-1b C8-2 . . 1_655 75.169(3) ?
C8-1b C5-1b C9-1b . . . 31.3166(18) ?
C8-1b C5-1b N1-1b . . . 62.930(2) ?
C8-1b C5-1b H1-2 . . . 98.451(2) ?
C8-1b C5-1b C4-1b . . . 93.383(2) ?
C8-1b C5-1b C6-1b . . . 65.417(2) ?
C8-1b C5-1b O1-2 . . 1_554 105.690(3) ?
C8-1b C5-1b C8-2 . . 1_655 70.812(3) ?
C9-1b C5-1b N1-1b . . . 31.6279(18) ?
C9-1b C5-1b H1-2 . . . 67.143(2) ?
C9-1b C5-1b C4-1b . . . 124.616(2) ?
C9-1b C5-1b C6-1b . . . 96.712(3) ?
C9-1b C5-1b O1-2 . . 1_554 80.428(3) ?
C9-1b C5-1b C8-2 . . 1_655 74.554(2) ?
N1-1b C5-1b H1-2 . . . 35.614(2) ?
N1-1b C5-1b C4-1b . . . 155.7841(19) ?
N1-1b C5-1b C6-1b . . . 128.226(2) ?
N1-1b C5-1b O1-2 . . 1_554 56.976(2) ?
N1-1b C5-1b C8-2 . . 1_655 83.9851(17) ?
H1-2 C5-1b C4-1b . . . 167.8821(15) ?
H1-2 C5-1b C6-1b . . . 163.8394(17) ?
H1-2 C5-1b O1-2 . . 1_554 36.0347(18) ?
H1-2 C5-1b C8-2 . . 1_655 93.1433(19) ?
C4-1b C5-1b C6-1b . . . 28.0094(18) ?
C4-1b C5-1b O1-2 . . 1_554 141.7281(19) ?
C4-1b C5-1b C8-2 . . 1_655 93.1980(17) ?
C6-1b C5-1b O1-2 . . 1_554 145.9359(19) ?
C6-1b C5-1b C8-2 . . 1_655 82.671(2) ?
O1-2 C5-1b C8-2 1_554 . 1_655 63.744(2) ?
C7-1 C9-1 C8-1 . . . 31.0791(19) ?
C7-1 C9-1 C5-1 . . . 59.695(2) ?
C7-1 C9-1 N1-1 . . . 89.673(2) ?
C7-1 C9-1 H1-2b . . . 116.225(2) ?
C7-1 C9-1 C6-1 . . 1_545 29.158(2) ?
C7-1 C9-1 C6-1b . . . 99.0333(19) ?
C7-1 C9-1 C8-2 . . 1_655 169.8984(14) ?
C7-1 C9-1 C9-2 . . 1_655 152.568(2) ?
C7-1 C9-1 N1-2 . . 1_655 123.802(2) ?
C7-1 C9-1 H1-1b . . 1_655 100.383(2) ?
C8-1 C9-1 C5-1 . . . 90.499(3) ?
C8-1 C9-1 N1-1 . . . 120.639(3) ?
C8-1 C9-1 H1-2b . . . 147.287(2) ?
C8-1 C9-1 C6-1 . . 1_545 59.974(2) ?
C8-1 C9-1 C6-1b . . . 94.749(3) ?
C8-1 C9-1 C8-2 . . 1_655 145.769(2) ?
C8-1 C9-1 C9-2 . . 1_655 121.491(2) ?
C8-1 C9-1 N1-2 . . 1_655 93.112(3) ?
C8-1 C9-1 H1-1b . . 1_655 69.883(3) ?
C5-1 C9-1 N1-1 . . . 30.1915(19) ?
C5-1 C9-1 H1-2b . . . 56.914(2) ?
C5-1 C9-1 C6-1 . . 1_545 30.5600(19) ?
C5-1 C9-1 C6-1b . . . 92.326(2) ?
C5-1 C9-1 C8-2 . . 1_655 120.141(2) ?
C5-1 C9-1 C9-2 . . 1_655 147.1891(19) ?
C5-1 C9-1 N1-2 . . 1_655 176.1899(18) ?
C5-1 C9-1 H1-1b . . 1_655 159.9248(17) ?
N1-1 C9-1 H1-2b . . . 26.722(2) ?
N1-1 C9-1 C6-1 . . 1_545 60.666(2) ?
N1-1 C9-1 C6-1b . . . 91.207(3) ?
N1-1 C9-1 C8-2 . . 1_655 91.336(2) ?
N1-1 C9-1 C9-2 . . 1_655 117.624(2) ?
N1-1 C9-1 N1-2 . . 1_655 146.122(2) ?
N1-1 C9-1 H1-1b . . 1_655 168.085(2) ?
H1-2b C9-1 C6-1 . . 1_545 87.355(2) ?
H1-2b C9-1 C6-1b . . . 89.825(3) ?
H1-2b C9-1 C8-2 . . 1_655 65.753(2) ?
H1-2b C9-1 C9-2 . . 1_655 91.187(2) ?
H1-2b C9-1 N1-2 . . 1_655 119.410(2) ?
H1-2b C9-1 H1-1b . . 1_655 142.232(2) ?
C6-1 C9-1 C6-1b 1_545 . . 95.7507(18) ?
C6-1 C9-1 C8-2 1_545 . 1_655 149.3245(17) ?
C6-1 C9-1 C9-2 1_545 . 1_655 174.5036(13) ?
C6-1 C9-1 N1-2 1_545 . 1_655 152.9598(18) ?
C6-1 C9-1 H1-1b 1_545 . 1_655 129.538(2) ?
C6-1b C9-1 C8-2 . . 1_655 70.8993(18) ?
C6-1b C9-1 C9-2 . . 1_655 78.9386(17) ?
C6-1b C9-1 N1-2 . . 1_655 88.590(2) ?
C6-1b C9-1 H1-1b . . 1_655 93.481(3) ?
C8-2 C9-1 C9-2 1_655 . 1_655 27.1817(18) ?
C8-2 C9-1 N1-2 1_655 . 1_655 56.750(2) ?
C8-2 C9-1 H1-1b 1_655 . 1_655 79.891(2) ?
C9-2 C9-1 N1-2 1_655 . 1_655 29.5950(18) ?
C9-2 C9-1 H1-1b 1_655 . 1_655 52.886(2) ?
N1-2 C9-1 H1-1b 1_655 . 1_655 23.4319(17) ?
C7-1b C9-1b C8-1b . . . 31.3421(18) ?
C7-1b C9-1b C5-1b . . . 59.623(2) ?
C7-1b C9-1b N1-1b . . . 89.533(2) ?
C7-1b C9-1b H1-2 . . . 116.731(2) ?
C7-1b C9-1b C6-1b . . . 29.3977(19) ?
C7-1b C9-1b C7-2 . . 1_665 91.7220(19) ?
C7-1b C9-1b C8-2b . . 1_665 171.1052(15) ?
C7-1b C9-1b C9-2b . . 1_665 152.8295(18) ?
C7-1b C9-1b N1-2b . . 1_665 124.196(2) ?
C7-1b C9-1b H1-1 . . 1_665 100.793(2) ?
C8-1b C9-1b C5-1b . . . 90.862(3) ?
C8-1b C9-1b N1-1b . . . 120.838(2) ?
C8-1b C9-1b H1-2 . . . 147.9550(18) ?
C8-1b C9-1b C6-1b . . . 60.657(2) ?
C8-1b C9-1b C7-2 . . 1_665 90.899(3) ?
C8-1b C9-1b C8-2b . . 1_665 146.6279(17) ?
C8-1b C9-1b C9-2b . . 1_665 121.511(2) ?
C8-1b C9-1b N1-2b . . 1_665 93.197(3) ?
C8-1b C9-1b H1-1 . . 1_665 71.373(3) ?
C5-1b C9-1b N1-1b . . . 30.0033(18) ?
C5-1b C9-1b H1-2 . . . 57.119(2) ?
C5-1b C9-1b C6-1b . . . 30.2279(18) ?
C5-1b C9-1b C7-2 . . 1_665 87.394(3) ?
C5-1b C9-1b C8-2b . . 1_665 120.139(2) ?
C5-1b C9-1b C9-2b . . 1_665 147.1122(19) ?
C5-1b C9-1b N1-2b . . 1_665 174.6524(16) ?
C5-1b C9-1b H1-1 . . 1_665 155.894(2) ?
N1-1b C9-1b H1-2 . . . 27.2257(18) ?
N1-1b C9-1b C6-1b . . . 60.182(2) ?
N1-1b C9-1b C7-2 . . 1_665 88.473(3) ?
N1-1b C9-1b C8-2b . . 1_665 91.012(2) ?
N1-1b C9-1b C9-2b . . 1_665 117.487(2) ?
N1-1b C9-1b N1-2b . . 1_665 145.6539(18) ?
N1-1b C9-1b H1-1 . . 1_665 159.675(2) ?
H1-2 C9-1b C6-1b . . . 87.345(2) ?
H1-2 C9-1b C7-2 . . 1_665 86.705(3) ?
H1-2 C9-1b C8-2b . . 1_665 63.967(2) ?
H1-2 C9-1b C9-2b . . 1_665 90.263(2) ?
H1-2 C9-1b N1-2b . . 1_665 118.839(2) ?
H1-2 C9-1b H1-1 . . 1_665 139.261(2) ?
C6-1b C9-1b C7-2 . . 1_665 89.2394(19) ?
C6-1b C9-1b C8-2b . . 1_665 149.475(2) ?
C6-1b C9-1b C9-2b . . 1_665 175.2566(17) ?
C6-1b C9-1b N1-2b . . 1_665 153.4761(18) ?
C6-1b C9-1b H1-1 . . 1_665 129.041(2) ?
C7-2 C9-1b C8-2b 1_665 . 1_665 79.4190(19) ?
C7-2 C9-1b C9-2b 1_665 . 1_665 86.5330(19) ?
C7-2 C9-1b N1-2b 1_665 . 1_665 96.015(3) ?
C7-2 C9-1b H1-1 1_665 . 1_665 108.458(3) ?
C8-2b C9-1b C9-2b 1_665 . 1_665 27.075(2) ?
C8-2b C9-1b N1-2b 1_665 . 1_665 56.785(2) ?
C8-2b C9-1b H1-1 1_665 . 1_665 81.482(3) ?
C9-2b C9-1b N1-2b 1_665 . 1_665 29.7197(19) ?
C9-2b C9-1b H1-1 1_665 . 1_665 54.671(2) ?
N1-2b C9-1b H1-1 1_665 . 1_665 25.3625(19) ?
O2-1 N1-1 C7-1 . . . 139.722(2) ?
O2-1 N1-1 C8-1 . . . 138.180(3) ?
O2-1 N1-1 C5-1 . . . 100.2537(19) ?
O2-1 N1-1 C9-1 . . . 123.306(2) ?
O2-1 N1-1 H1-2b . . . 42.720(2) ?
O2-1 N1-1 C6-1 . . 1_545 121.7417(18) ?
O2-1 N1-1 O1-2b . . 1_554 58.505(3) ?
O2-1 N1-1 C8-2 . . 1_655 72.433(2) ?
O2-1 N1-1 C8-2b . . 1_655 132.598(3) ?
O2-1 N1-1 C9-2 . . 1_655 98.010(2) ?
C7-1 N1-1 C8-1 . . . 30.4217(19) ?
C7-1 N1-1 C5-1 . . . 57.582(2) ?
C7-1 N1-1 C9-1 . . . 60.797(3) ?
C7-1 N1-1 H1-2b . . . 167.5264(18) ?
C7-1 N1-1 C6-1 . . 1_545 30.0616(19) ?
C7-1 N1-1 O1-2b . . 1_554 155.178(2) ?
C7-1 N1-1 C8-2 . . 1_655 120.026(3) ?
C7-1 N1-1 C8-2b . . 1_655 83.061(3) ?
C7-1 N1-1 C9-2 . . 1_655 93.488(3) ?
C8-1 N1-1 C5-1 . . . 87.663(2) ?
C8-1 N1-1 C9-1 . . . 30.434(2) ?
C8-1 N1-1 H1-2b . . . 160.8996(18) ?
C8-1 N1-1 C6-1 . . 1_545 60.277(2) ?
C8-1 N1-1 O1-2b . . 1_554 155.067(2) ?
C8-1 N1-1 C8-2 . . 1_655 89.806(2) ?
C8-1 N1-1 C8-2b . . 1_655 88.471(3) ?
C8-1 N1-1 C9-2 . . 1_655 63.074(3) ?
C5-1 N1-1 C9-1 . . . 118.044(2) ?
C5-1 N1-1 H1-2b . . . 111.367(2) ?
C5-1 N1-1 C6-1 . . 1_545 27.523(2) ?
C5-1 N1-1 O1-2b . . 1_554 109.284(3) ?
C5-1 N1-1 C8-2 . . 1_655 165.4271(15) ?
C5-1 N1-1 C8-2b . . 1_655 86.8688(18) ?
C5-1 N1-1 C9-2 . . 1_655 150.040(2) ?
C9-1 N1-1 H1-2b . . . 130.588(2) ?
C9-1 N1-1 C6-1 . . 1_545 90.711(2) ?
C9-1 N1-1 O1-2b . . 1_554 129.950(3) ?
C9-1 N1-1 C8-2 . . 1_655 60.000(2) ?
C9-1 N1-1 C8-2b . . 1_655 91.882(3) ?
C9-1 N1-1 C9-2 . . 1_655 32.7247(19) ?
H1-2b N1-1 C6-1 . . 1_545 138.603(2) ?
H1-2b N1-1 O1-2b . . 1_554 16.087(2) ?
H1-2b N1-1 C8-2 . . 1_655 72.184(3) ?
H1-2b N1-1 C8-2b . . 1_655 90.887(3) ?
H1-2b N1-1 C9-2 . . 1_655 98.161(3) ?
C6-1 N1-1 O1-2b 1_545 . 1_554 133.705(2) ?
C6-1 N1-1 C8-2 1_545 . 1_655 148.149(2) ?
C6-1 N1-1 C8-2b 1_545 . 1_655 84.066(2) ?
C6-1 N1-1 C9-2 1_545 . 1_655 123.236(3) ?
O1-2b N1-1 C8-2 1_554 . 1_655 78.096(3) ?
O1-2b N1-1 C8-2b 1_554 . 1_655 74.805(3) ?
O1-2b N1-1 C9-2 1_554 . 1_655 100.486(3) ?
C8-2 N1-1 C8-2b 1_655 . 1_655 107.4157(17) ?
C8-2 N1-1 C9-2 1_655 . 1_655 27.7361(18) ?
C8-2b N1-1 C9-2 1_655 . 1_655 97.970(2) ?
O2-1b N1-1b C7-1b . . . 157.9877(17) ?
O2-1b N1-1b C8-1b . . . 160.679(2) ?
O2-1b N1-1b C5-1b . . . 105.957(2) ?
O2-1b N1-1b C9-1b . . . 134.216(2) ?
O2-1b N1-1b C2-1b . . . 16.048(2) ?
O2-1b N1-1b H1-2 . . . 18.2887(19) ?
O2-1b N1-1b C6-1b . . . 131.6958(18) ?
O2-1b N1-1b O1-2 . . 1_554 57.582(3) ?
O2-1b N1-1b C8-2b . . 1_665 78.620(2) ?
O2-1b N1-1b C9-2b . . 1_665 103.338(2) ?
C7-1b N1-1b C8-1b . . . 30.7379(18) ?
C7-1b N1-1b C5-1b . . . 57.729(2) ?
C7-1b N1-1b C9-1b . . . 60.787(2) ?
C7-1b N1-1b C2-1b . . . 160.2283(17) ?
C7-1b N1-1b H1-2 . . . 171.1786(17) ?
C7-1b N1-1b C6-1b . . . 30.4220(18) ?
C7-1b N1-1b O1-2 . . 1_554 135.322(2) ?
C7-1b N1-1b C8-2b . . 1_665 120.432(2) ?
C7-1b N1-1b C9-2b . . 1_665 93.476(3) ?
C8-1b N1-1b C5-1b . . . 88.329(2) ?
C8-1b N1-1b C9-1b . . . 30.0681(19) ?
C8-1b N1-1b C2-1b . . . 168.7782(16) ?
C8-1b N1-1b H1-2 . . . 157.6999(17) ?
C8-1b N1-1b C6-1b . . . 61.096(2) ?
C8-1b N1-1b O1-2 . . 1_554 133.357(3) ?
C8-1b N1-1b C8-2b . . 1_665 89.903(2) ?
C8-1b N1-1b C9-2b . . 1_665 62.738(2) ?
C5-1b N1-1b C9-1b . . . 118.369(2) ?
C5-1b N1-1b C2-1b . . . 102.500(2) ?
C5-1b N1-1b H1-2 . . . 113.539(2) ?
C5-1b N1-1b C6-1b . . . 27.3155(19) ?
C5-1b N1-1b O1-2 . . 1_554 101.213(2) ?
C5-1b N1-1b C8-2b . . 1_665 168.4026(14) ?
C5-1b N1-1b C9-2b . . 1_665 150.6433(17) ?
C9-1b N1-1b C2-1b . . . 138.917(2) ?
C9-1b N1-1b H1-2 . . . 127.785(2) ?
C9-1b N1-1b C6-1b . . . 91.164(2) ?
C9-1b N1-1b O1-2 . . 1_554 119.480(3) ?
C9-1b N1-1b C8-2b . . 1_665 60.251(2) ?
C9-1b N1-1b C9-2b . . 1_665 32.7250(18) ?
C2-1b N1-1b H1-2 . . . 11.1353(16) ?
C2-1b N1-1b C6-1b . . . 129.807(2) ?
C2-1b N1-1b O1-2 . . 1_554 42.104(3) ?
C2-1b N1-1b C8-2b . . 1_665 78.898(2) ?
C2-1b N1-1b C9-2b . . 1_665 106.195(2) ?
H1-2 N1-1b C6-1b . . . 140.8545(19) ?
H1-2 N1-1b O1-2 . . 1_554 41.317(2) ?
H1-2 N1-1b C8-2b . . 1_665 67.798(2) ?
H1-2 N1-1b C9-2b . . 1_665 95.061(3) ?
C6-1b N1-1b O1-2 . . 1_554 120.561(2) ?
C6-1b N1-1b C8-2b . . 1_665 149.6830(16) ?
C6-1b N1-1b C9-2b . . 1_665 123.763(2) ?
O1-2 N1-1b C8-2b 1_554 . 1_665 71.932(2) ?
O1-2 N1-1b C9-2b 1_554 . 1_665 95.946(3) ?
C8-2b N1-1b C9-2b 1_665 . 1_665 27.8330(19) ?
Br1-1 C1-1 O1-1 . . . 90.508(3) ?
Br1-1 C1-1 C2-1 . . . 65.101(3) ?
Br1-1 C1-1 C3-1 . . . 34.830(3) ?
Br1-1 C1-1 O2-2b . . 1_554 178.187(2) ?
Br1-1 C1-1 C1-2b . . 1_554 96.177(3) ?
Br1-1 C1-1 C2-2b . . 1_554 152.130(2) ?
Br1-1 C1-1 C3-2b . . 1_554 124.342(3) ?
Br1-1 C1-1 H1-1 . . 1_554 119.878(3) ?
O1-1 C1-1 C2-1 . . . 155.609(2) ?
O1-1 C1-1 C3-1 . . . 125.334(3) ?
O1-1 C1-1 O2-2b . . 1_554 87.720(3) ?
O1-1 C1-1 C1-2b . . 1_554 173.290(2) ?
O1-1 C1-1 C2-2b . . 1_554 117.350(3) ?
O1-1 C1-1 C3-2b . . 1_554 145.093(3) ?
O1-1 C1-1 H1-1 . . 1_554 30.128(2) ?
C2-1 C1-1 C3-1 . . . 30.277(3) ?
C2-1 C1-1 O2-2b . . 1_554 116.670(3) ?
C2-1 C1-1 C1-2b . . 1_554 31.080(2) ?
C2-1 C1-1 C2-2b . . 1_554 87.038(3) ?
C2-1 C1-1 C3-2b . . 1_554 59.274(3) ?
C2-1 C1-1 H1-1 . . 1_554 171.9898(19) ?
C3-1 C1-1 O2-2b . . 1_554 146.945(3) ?
C3-1 C1-1 C1-2b . . 1_554 61.347(3) ?
C3-1 C1-1 C2-2b . . 1_554 117.302(3) ?
C3-1 C1-1 C3-2b . . 1_554 89.519(3) ?
C3-1 C1-1 H1-1 . . 1_554 154.093(2) ?
O2-2b C1-1 C1-2b 1_554 . 1_554 85.599(3) ?
O2-2b C1-1 C2-2b 1_554 . 1_554 29.654(3) ?
O2-2b C1-1 C3-2b 1_554 . 1_554 57.444(3) ?
O2-2b C1-1 H1-1 1_554 . 1_554 58.412(3) ?
C1-2b C1-1 C2-2b 1_554 . 1_554 55.958(3) ?
C1-2b C1-1 C3-2b 1_554 . 1_554 28.201(2) ?
C1-2b C1-1 H1-1 1_554 . 1_554 143.208(3) ?
C2-2b C1-1 C3-2b 1_554 . 1_554 27.790(3) ?
C2-2b C1-1 H1-1 1_554 . 1_554 87.729(3) ?
C3-2b C1-1 H1-1 1_554 . 1_554 115.198(3) ?
Br1-1b C1-1b O1-1b . . . 90.095(3) ?
Br1-1b C1-1b C2-1b . . . 64.144(3) ?
Br1-1b C1-1b C3-1b . . . 35.455(3) ?
Br1-1b C1-1b O2-2 . . 1_554 178.249(2) ?
Br1-1b C1-1b C1-2 . . 1_554 95.388(3) ?
Br1-1b C1-1b C2-2 . . 1_554 151.147(2) ?
Br1-1b C1-1b C3-2 . . 1_554 125.102(3) ?
Br1-1b C1-1b H1-1b . . 1_554 140.421(3) ?
O1-1b C1-1b C2-1b . . . 154.167(2) ?
O1-1b C1-1b C3-1b . . . 125.549(3) ?
O1-1b C1-1b O2-2 . . 1_554 88.196(3) ?
O1-1b C1-1b C1-2 . . 1_554 174.338(2) ?
O1-1b C1-1b C2-2 . . 1_554 118.756(3) ?
O1-1b C1-1b C3-2 . . 1_554 144.799(3) ?
O1-1b C1-1b H1-1b . . 1_554 50.760(3) ?
C2-1b C1-1b C3-1b . . . 28.749(3) ?
C2-1b C1-1b O2-2 . . 1_554 117.577(3) ?
C2-1b C1-1b C1-2 . . 1_554 31.249(2) ?
C2-1b C1-1b C2-2 . . 1_554 87.011(3) ?
C2-1b C1-1b C3-2 . . 1_554 60.974(3) ?
C2-1b C1-1b H1-1b . . 1_554 155.037(2) ?
C3-1b C1-1b O2-2 . . 1_554 146.248(3) ?
C3-1b C1-1b C1-2 . . 1_554 59.954(3) ?
C3-1b C1-1b C2-2 . . 1_554 115.695(3) ?
C3-1b C1-1b C3-2 . . 1_554 89.651(3) ?
C3-1b C1-1b H1-1b . . 1_554 173.4931(19) ?
O2-2 C1-1b C1-2 1_554 . 1_554 86.330(3) ?
O2-2 C1-1b C2-2 1_554 . 1_554 30.567(2) ?
O2-2 C1-1b C3-2 1_554 . 1_554 56.611(3) ?
O2-2 C1-1b H1-1b 1_554 . 1_554 37.835(3) ?
C1-2 C1-1b C2-2 1_554 . 1_554 55.763(3) ?
C1-2 C1-1b C3-2 1_554 . 1_554 29.726(3) ?
C1-2 C1-1b H1-1b 1_554 . 1_554 123.922(3) ?
C2-2 C1-1b C3-2 1_554 . 1_554 26.045(2) ?
C2-2 C1-1b H1-1b 1_554 . 1_554 68.281(3) ?
C3-2 C1-1b H1-1b 1_554 . 1_554 94.238(3) ?
Br1-1 C2-1 O2-1 . . . 86.682(3) ?
Br1-1 C2-1 C1-1 . . . 63.102(3) ?
Br1-1 C2-1 C3-1 . . . 35.625(3) ?
Br1-1 C2-1 H1-2b . . . 149.121(3) ?
Br1-1 C2-1 O1-2b . . 1_554 176.905(2) ?
Br1-1 C2-1 C1-2b . . 1_554 152.714(2) ?
Br1-1 C2-1 C2-2b . . 1_554 95.894(3) ?
Br1-1 C2-1 C3-2b . . 1_554 124.951(3) ?
O2-1 C2-1 C1-1 . . . 149.780(3) ?
O2-1 C2-1 C3-1 . . . 122.298(3) ?
O2-1 C2-1 H1-2b . . . 62.577(3) ?
O2-1 C2-1 O1-2b . . 1_554 90.267(3) ?
O2-1 C2-1 C1-2b . . 1_554 120.565(3) ?
O2-1 C2-1 C2-2b . . 1_554 177.261(2) ?
O2-1 C2-1 C3-2b . . 1_554 148.267(3) ?
C1-1 C2-1 C3-1 . . . 27.482(2) ?
C1-1 C2-1 H1-2b . . . 147.611(3) ?
C1-1 C2-1 O1-2b . . 1_554 119.942(3) ?
C1-1 C2-1 C1-2b . . 1_554 89.631(3) ?
C1-1 C2-1 C2-2b . . 1_554 32.794(3) ?
C1-1 C2-1 C3-2b . . 1_554 61.883(3) ?
C3-1 C2-1 H1-2b . . . 174.772(2) ?
C3-1 C2-1 O1-2b . . 1_554 147.410(3) ?
C3-1 C2-1 C1-2b . . 1_554 117.097(3) ?
C3-1 C2-1 C2-2b . . 1_554 60.270(3) ?
C3-1 C2-1 C3-2b . . 1_554 89.335(3) ?
H1-2b C2-1 O1-2b . . 1_554 27.899(2) ?
H1-2b C2-1 C1-2b . . 1_554 58.152(3) ?
H1-2b C2-1 C2-2b . . 1_554 114.894(3) ?
H1-2b C2-1 C3-2b . . 1_554 85.905(3) ?
O1-2b C2-1 C1-2b 1_554 . 1_554 30.314(3) ?
O1-2b C2-1 C2-2b 1_554 . 1_554 87.148(3) ?
O1-2b C2-1 C3-2b 1_554 . 1_554 58.074(3) ?
C1-2b C2-1 C2-2b 1_554 . 1_554 56.838(3) ?
C1-2b C2-1 C3-2b 1_554 . 1_554 27.763(2) ?
C2-2b C2-1 C3-2b 1_554 . 1_554 29.103(3) ?
Br1-1b C2-1b O2-1b . . . 87.294(3) ?
Br1-1b C2-1b N1-1b . . . 120.324(3) ?
Br1-1b C2-1b C1-1b . . . 64.079(3) ?
Br1-1b C2-1b C3-1b . . . 34.993(3) ?
Br1-1b C2-1b H1-2 . . . 121.109(3) ?
Br1-1b C2-1b O1-2 . . 1_554 177.017(2) ?
Br1-1b C2-1b C1-2 . . 1_554 153.319(2) ?
Br1-1b C2-1b C2-2 . . 1_554 96.861(3) ?
Br1-1b C2-1b C3-2 . . 1_554 124.222(3) ?
O2-1b C2-1b N1-1b . . . 33.968(2) ?
O2-1b C2-1b C1-1b . . . 151.342(3) ?
O2-1b C2-1b C3-1b . . . 122.279(3) ?
O2-1b C2-1b H1-2 . . . 33.834(3) ?
O2-1b C2-1b O1-2 . . 1_554 90.221(3) ?
O2-1b C2-1b C1-2 . . 1_554 119.382(3) ?
O2-1b C2-1b C2-2 . . 1_554 175.729(2) ?
O2-1b C2-1b C3-2 . . 1_554 148.483(3) ?
N1-1b C2-1b C1-1b . . . 170.4003(18) ?
N1-1b C2-1b C3-1b . . . 154.801(2) ?
N1-1b C2-1b H1-2 . . . 8.1859(16) ?
N1-1b C2-1b O1-2 . . 1_554 57.477(3) ?
N1-1b C2-1b C1-2 . . 1_554 86.182(3) ?
N1-1b C2-1b C2-2 . . 1_554 141.761(3) ?
N1-1b C2-1b C3-2 . . 1_554 114.987(3) ?
C1-1b C2-1b C3-1b . . . 29.147(2) ?
C1-1b C2-1b H1-2 . . . 174.808(2) ?
C1-1b C2-1b O1-2 . . 1_554 118.433(3) ?
C1-1b C2-1b C1-2 . . 1_554 89.261(3) ?
C1-1b C2-1b C2-2 . . 1_554 32.783(3) ?
C1-1b C2-1b C3-2 . . 1_554 60.159(3) ?
C3-1b C2-1b H1-2 . . . 156.043(2) ?
C3-1b C2-1b O1-2 . . 1_554 147.417(3) ?
C3-1b C2-1b C1-2 . . 1_554 118.325(3) ?
C3-1b C2-1b C2-2 . . 1_554 61.894(3) ?
C3-1b C2-1b C3-2 . . 1_554 89.234(3) ?
H1-2 C2-1b O1-2 . . 1_554 56.387(3) ?
H1-2 C2-1b C1-2 . . 1_554 85.554(3) ?
H1-2 C2-1b C2-2 . . 1_554 142.030(3) ?
H1-2 C2-1b C3-2 . . 1_554 114.658(3) ?
O1-2 C2-1b C1-2 1_554 . 1_554 29.179(3) ?
O1-2 C2-1b C2-2 1_554 . 1_554 85.655(3) ?
O1-2 C2-1b C3-2 1_554 . 1_554 58.276(3) ?
C1-2 C2-1b C2-2 1_554 . 1_554 56.479(3) ?
C1-2 C2-1b C3-2 1_554 . 1_554 29.104(2) ?
C2-2 C2-1b C3-2 1_554 . 1_554 27.379(2) ?
Br1-1 C3-1 O1-1 . . . 94.475(3) ?
Br1-1 C3-1 O2-1 . . . 91.684(3) ?
Br1-1 C3-1 C1-1 . . . 120.772(3) ?
Br1-1 C3-1 C2-1 . . . 116.973(3) ?
Br1-1 C3-1 C1-2b . . 1_554 148.547(3) ?
Br1-1 C3-1 C2-2b . . 1_554 154.468(2) ?
Br1-1 C3-1 C3-2b . . 1_554 176.610(2) ?
O1-1 C3-1 O2-1 . . . 173.834(2) ?
O1-1 C3-1 C1-1 . . . 26.300(2) ?
O1-1 C3-1 C2-1 . . . 148.540(3) ?
O1-1 C3-1 C1-2b . . 1_554 116.977(3) ?
O1-1 C3-1 C2-2b . . 1_554 59.992(3) ?
O1-1 C3-1 C3-2b . . 1_554 88.766(3) ?
O2-1 C3-1 C1-1 . . . 147.537(3) ?
O2-1 C3-1 C2-1 . . . 25.296(2) ?
O2-1 C3-1 C1-2b . . 1_554 56.863(3) ?
O2-1 C3-1 C2-2b . . 1_554 113.848(3) ?
O2-1 C3-1 C3-2b . . 1_554 85.080(3) ?
C1-1 C3-1 C2-1 . . . 122.241(3) ?
C1-1 C3-1 C1-2b . . 1_554 90.680(3) ?
C1-1 C3-1 C2-2b . . 1_554 33.697(3) ?
C1-1 C3-1 C3-2b . . 1_554 62.481(3) ?
C2-1 C3-1 C1-2b . . 1_554 31.580(3) ?
C2-1 C3-1 C2-2b . . 1_554 88.557(3) ?
C2-1 C3-1 C3-2b . . 1_554 59.808(3) ?
C1-2b C3-1 C2-2b 1_554 . 1_554 56.985(3) ?
C1-2b C3-1 C3-2b 1_554 . 1_554 28.229(3) ?
C2-2b C3-1 C3-2b 1_554 . 1_554 28.788(2) ?
Br1-1b C3-1b O1-1b . . . 93.727(3) ?
Br1-1b C3-1b O2-1b . . . 92.618(3) ?
Br1-1b C3-1b C1-1b . . . 118.301(3) ?
Br1-1b C3-1b C2-1b . . . 119.430(3) ?
Br1-1b C3-1b H1-2 . . . 105.386(3) ?
Br1-1b C3-1b C1-2 . . 1_554 151.271(2) ?
Br1-1b C3-1b C2-2 . . 1_554 151.920(2) ?
Br1-1b C3-1b C3-2 . . 1_554 178.749(2) ?
O1-1b C3-1b O2-1b . . . 172.672(2) ?
O1-1b C3-1b C1-1b . . . 24.575(2) ?
O1-1b C3-1b C2-1b . . . 146.587(3) ?
O1-1b C3-1b H1-2 . . . 160.652(2) ?
O1-1b C3-1b C1-2 . . 1_554 114.915(3) ?
O1-1b C3-1b C2-2 . . 1_554 58.198(3) ?
O1-1b C3-1b C3-2 . . 1_554 85.268(3) ?
O2-1b C3-1b C1-1b . . . 148.851(3) ?
O2-1b C3-1b C2-1b . . . 26.819(2) ?
O2-1b C3-1b H1-2 . . . 12.782(2) ?
O2-1b C3-1b C1-2 . . 1_554 58.655(3) ?
O2-1b C3-1b C2-2 . . 1_554 115.365(3) ?
O2-1b C3-1b C3-2 . . 1_554 88.338(3) ?
C1-1b C3-1b C2-1b . . . 122.104(3) ?
C1-1b C3-1b H1-2 . . . 136.197(3) ?
C1-1b C3-1b C1-2 . . 1_554 90.350(3) ?
C1-1b C3-1b C2-2 . . 1_554 33.623(3) ?
C1-1b C3-1b C3-2 . . 1_554 60.693(3) ?
C2-1b C3-1b H1-2 . . . 14.093(2) ?
C2-1b C3-1b C1-2 . . 1_554 31.841(3) ?
C2-1b C3-1b C2-2 . . 1_554 88.551(3) ?
C2-1b C3-1b C3-2 . . 1_554 61.520(3) ?
H1-2 C3-1b C1-2 . . 1_554 45.895(3) ?
H1-2 C3-1b C2-2 . . 1_554 102.630(3) ?
H1-2 C3-1b C3-2 . . 1_554 75.580(3) ?
C1-2 C3-1b C2-2 1_554 . 1_554 56.742(3) ?
C1-2 C3-1b C3-2 1_554 . 1_554 29.685(3) ?
C2-2 C3-1b C3-2 1_554 . 1_554 27.071(2) ?
O2-1 H1-2b C5-1 . . . 98.729(2) ?
O2-1 H1-2b C9-1 . . . 106.753(3) ?
O2-1 H1-2b N1-1 . . . 104.871(3) ?
O2-1 H1-2b C2-1 . . . 31.424(3) ?
O2-1 H1-2b O1-2b . . 1_554 113.318(3) ?
O2-1 H1-2b C8-2 . . 1_655 87.397(2) ?
O2-1 H1-2b C9-2 . . 1_655 101.527(3) ?
O2-1 H1-2b C1-2b . . 1_554 72.082(3) ?
O2-1 H1-2b C3-2b . . 1_554 81.479(3) ?
C5-1 H1-2b C9-1 . . . 53.132(2) ?
C5-1 H1-2b N1-1 . . . 30.4422(19) ?
C5-1 H1-2b C2-1 . . . 118.622(2) ?
C5-1 H1-2b O1-2b . . 1_554 130.127(2) ?
C5-1 H1-2b C8-2 . . 1_655 104.549(3) ?
C5-1 H1-2b C9-2 . . 1_655 81.655(3) ?
C5-1 H1-2b C1-2b . . 1_554 136.207(2) ?
C5-1 H1-2b C3-2b . . 1_554 136.198(2) ?
C9-1 H1-2b N1-1 . . . 22.6896(19) ?
C9-1 H1-2b C2-1 . . . 137.884(3) ?
C9-1 H1-2b O1-2b . . 1_554 137.357(3) ?
C9-1 H1-2b C8-2 . . 1_655 53.296(2) ?
C9-1 H1-2b C9-2 . . 1_655 28.750(2) ?
C9-1 H1-2b C1-2b . . 1_554 170.4920(17) ?
C9-1 H1-2b C3-2b . . 1_554 167.480(2) ?
N1-1 H1-2b C2-1 . . . 134.540(3) ?
N1-1 H1-2b O1-2b . . 1_554 140.897(2) ?
N1-1 H1-2b C8-2 . . 1_655 75.098(3) ?
N1-1 H1-2b C9-2 . . 1_655 51.306(2) ?
N1-1 H1-2b C1-2b . . 1_554 166.5804(18) ?
N1-1 H1-2b C3-2b . . 1_554 165.0446(18) ?
C2-1 H1-2b O1-2b . . 1_554 82.177(3) ?
C2-1 H1-2b C8-2 . . 1_655 104.162(3) ?
C2-1 H1-2b C9-2 . . 1_655 125.757(3) ?
C2-1 H1-2b C1-2b . . 1_554 40.725(3) ?
C2-1 H1-2b C3-2b . . 1_554 50.106(3) ?
O1-2b H1-2b C8-2 1_554 . 1_655 113.714(3) ?
O1-2b H1-2b C9-2 1_554 . 1_655 124.540(3) ?
O1-2b H1-2b C1-2b 1_554 . 1_554 41.528(3) ?
O1-2b H1-2b C3-2b 1_554 . 1_554 32.249(3) ?
C8-2 H1-2b C9-2 1_655 . 1_655 25.3226(19) ?
C8-2 H1-2b C1-2b 1_655 . 1_554 117.279(3) ?
C8-2 H1-2b C3-2b 1_655 . 1_554 119.162(3) ?
C9-2 H1-2b C1-2b 1_655 . 1_554 141.746(2) ?
C9-2 H1-2b C3-2b 1_655 . 1_554 141.640(2) ?
C1-2b H1-2b C3-2b 1_554 . 1_554 9.399(2) ?
O2-1b H1-2 C5-1 . . 1_565 64.856(3) ?
O2-1b H1-2 C5-1b . . . 121.6276(17) ?
O2-1b H1-2 C9-1b . . . 144.314(3) ?
O2-1b H1-2 N1-1b . . . 138.869(2) ?
O2-1b H1-2 C2-1b . . . 35.270(3) ?
O2-1b H1-2 C3-1b . . . 25.466(2) ?
O2-1b H1-2 O1-2 . . 1_554 105.163(3) ?
O2-1b H1-2 C8-2b . . 1_665 118.436(2) ?
O2-1b H1-2 C9-2b . . 1_665 133.195(2) ?
O2-1b H1-2 C1-2 . . 1_554 73.558(3) ?
C5-1 H1-2 C5-1b 1_565 . . 109.470(2) ?
C5-1 H1-2 C9-1b 1_565 . . 82.165(3) ?
C5-1 H1-2 N1-1b 1_565 . . 93.438(3) ?
C5-1 H1-2 C2-1b 1_565 . . 94.948(3) ?
C5-1 H1-2 C3-1b 1_565 . . 86.010(3) ?
C5-1 H1-2 O1-2 1_565 . 1_554 146.8020(18) ?
C5-1 H1-2 C8-2b 1_565 . 1_665 69.949(3) ?
C5-1 H1-2 C9-2b 1_565 . 1_665 70.570(3) ?
C5-1 H1-2 C1-2 1_565 . 1_554 127.236(3) ?
C5-1b H1-2 C9-1b . . . 55.738(2) ?
C5-1b H1-2 N1-1b . . . 30.8465(18) ?
C5-1b H1-2 C2-1b . . . 129.949(2) ?
C5-1b H1-2 C3-1b . . . 130.1785(18) ?
C5-1b H1-2 O1-2 . . 1_554 102.593(2) ?
C5-1b H1-2 C8-2b . . 1_665 111.331(2) ?
C5-1b H1-2 C9-2b . . 1_665 85.785(2) ?
C5-1b H1-2 C1-2 . . 1_554 119.656(2) ?
C9-1b H1-2 N1-1b . . . 24.9890(17) ?
C9-1b H1-2 C2-1b . . . 174.3127(16) ?
C9-1b H1-2 C3-1b . . . 168.151(2) ?
C9-1b H1-2 O1-2 . . 1_554 110.042(3) ?
C9-1b H1-2 C8-2b . . 1_665 56.394(2) ?
C9-1b H1-2 C9-2b . . 1_665 30.1193(19) ?
C9-1b H1-2 C1-2 . . 1_554 141.478(3) ?
N1-1b H1-2 C2-1b . . . 160.6788(17) ?
N1-1b H1-2 C3-1b . . . 158.4366(17) ?
N1-1b H1-2 O1-2 . . 1_554 110.572(3) ?
N1-1b H1-2 C8-2b . . 1_665 81.226(3) ?
N1-1b H1-2 C9-2b . . 1_665 55.108(2) ?
N1-1b H1-2 C1-2 . . 1_554 139.050(2) ?
C2-1b H1-2 C3-1b . . . 9.864(2) ?
C2-1b H1-2 O1-2 . . 1_554 69.894(3) ?
C2-1b H1-2 C8-2b . . 1_665 118.023(2) ?
C2-1b H1-2 C9-2b . . 1_665 144.209(2) ?
C2-1b H1-2 C1-2 . . 1_554 38.292(3) ?
C3-1b H1-2 O1-2 . . 1_554 79.718(3) ?
C3-1b H1-2 C8-2b . . 1_665 118.428(2) ?
C3-1b H1-2 C9-2b . . 1_665 142.769(2) ?
C3-1b H1-2 C1-2 . . 1_554 48.133(3) ?
O1-2 H1-2 C8-2b 1_554 . 1_665 90.787(3) ?
O1-2 H1-2 C9-2b 1_554 . 1_665 104.158(3) ?
O1-2 H1-2 C1-2 1_554 . 1_554 31.609(3) ?
C8-2b H1-2 C9-2b 1_665 . 1_665 26.6395(18) ?
C8-2b H1-2 C1-2 1_665 . 1_554 106.237(3) ?
C9-2b H1-2 C1-2 1_665 . 1_554 128.292(3) ?
C7-1 C4-1 C5-1 1_565 . 1_565 56.267(2) ?
C7-1 C4-1 C6-1 1_565 . . 26.8821(18) ?
C5-1 C4-1 C6-1 1_565 . . 29.388(2) ?
C7-1b C4-1b C5-1b . . . 56.348(2) ?
C7-1b C4-1b C6-1b . . . 26.9388(18) ?
C5-1b C4-1b C6-1b . . . 29.5057(18) ?
C7-1 C6-1 C8-1 1_565 . 1_565 28.1016(18) ?
C7-1 C6-1 C5-1 1_565 . 1_565 110.809(3) ?
C7-1 C6-1 C9-1 1_565 . 1_565 57.924(2) ?
C7-1 C6-1 N1-1 1_565 . 1_565 86.402(2) ?
C7-1 C6-1 C4-1 1_565 . . 126.348(2) ?
C8-1 C6-1 C5-1 1_565 . 1_565 83.026(3) ?
C8-1 C6-1 C9-1 1_565 . 1_565 30.1136(19) ?
C8-1 C6-1 N1-1 1_565 . 1_565 58.736(3) ?
C8-1 C6-1 C4-1 1_565 . . 153.9414(19) ?
C5-1 C6-1 C9-1 1_565 . 1_565 52.945(2) ?
C5-1 C6-1 N1-1 1_565 . 1_565 24.4115(18) ?
C5-1 C6-1 C4-1 1_565 . . 122.836(2) ?
C9-1 C6-1 N1-1 1_565 . 1_565 28.623(2) ?
C9-1 C6-1 C4-1 1_565 . . 175.4996(15) ?
N1-1 C6-1 C4-1 1_565 . . 147.226(2) ?
C7-1b C6-1b C8-1b . . . 28.0661(18) ?
C7-1b C6-1b C5-1b . . . 110.648(2) ?
C7-1b C6-1b C9-1 . . . 83.640(3) ?
C7-1b C6-1b C9-1b . . . 57.594(2) ?
C7-1b C6-1b N1-1b . . . 86.204(2) ?
C7-1b C6-1b C4-1b . . . 126.607(2) ?
C8-1b C6-1b C5-1b . . . 82.658(3) ?
C8-1b C6-1b C9-1 . . . 91.678(2) ?
C8-1b C6-1b C9-1b . . . 29.6178(18) ?
C8-1b C6-1b N1-1b . . . 58.272(2) ?
C8-1b C6-1b C4-1b . . . 154.6587(18) ?
C5-1b C6-1b C9-1 . . . 111.101(2) ?
C5-1b C6-1b C9-1b . . . 53.060(2) ?
C5-1b C6-1b N1-1b . . . 24.4582(18) ?
C5-1b C6-1b C4-1b . . . 122.485(2) ?
C9-1 C6-1b C9-1b . . . 102.6227(17) ?
C9-1 C6-1b N1-1b . . . 110.4090(18) ?
C9-1 C6-1b C4-1b . . . 82.3897(18) ?
C9-1b C6-1b N1-1b . . . 28.6548(18) ?
C9-1b C6-1b C4-1b . . . 174.1551(13) ?
N1-1b C6-1b C4-1b . . . 146.6257(18) ?
O1-2 Br1-2 O2-2 . . . 99.752(3) ?
O1-2 Br1-2 C1-2 . . . 23.938(2) ?
O1-2 Br1-2 C2-2 . . . 73.980(3) ?
O1-2 Br1-2 C3-2 . . . 49.833(3) ?
O2-2 Br1-2 C1-2 . . . 75.814(3) ?
O2-2 Br1-2 C2-2 . . . 25.773(2) ?
O2-2 Br1-2 C3-2 . . . 49.921(3) ?
C1-2 Br1-2 C2-2 . . . 50.043(3) ?
C1-2 Br1-2 C3-2 . . . 25.899(2) ?
C2-2 Br1-2 C3-2 . . . 24.148(2) ?
O1-2b Br1-2b O2-2b . . . 100.009(3) ?
O1-2b Br1-2b C1-2b . . . 25.230(2) ?
O1-2b Br1-2b C2-2b . . . 75.460(3) ?
O1-2b Br1-2b C3-2b . . . 49.339(3) ?
O2-2b Br1-2b C1-2b . . . 74.793(3) ?
O2-2b Br1-2b C2-2b . . . 24.571(2) ?
O2-2b Br1-2b C3-2b . . . 50.736(3) ?
C1-2b Br1-2b C2-2b . . . 50.234(3) ?
C1-2b Br1-2b C3-2b . . . 24.115(2) ?
C2-2b Br1-2b C3-2b . . . 26.165(3) ?
O2-1b O1-2 C5-1b 1_556 . 1_556 60.143(2) ?
O2-1b O1-2 N1-1b 1_556 . 1_556 52.981(3) ?
O2-1b O1-2 C2-1b 1_556 . 1_556 27.901(2) ?
O2-1b O1-2 H1-2 1_556 . 1_556 25.818(2) ?
O2-1b O1-2 Br1-2 1_556 . . 130.010(3) ?
O2-1b O1-2 C7-2 1_556 . 1_666 118.527(3) ?
O2-1b O1-2 C8-2b 1_556 . 1_666 67.073(3) ?
O2-1b O1-2 C1-2 1_556 . . 63.207(3) ?
O2-1b O1-2 C3-2 1_556 . . 93.019(3) ?
C5-1b O1-2 N1-1b 1_556 . 1_556 21.8106(18) ?
C5-1b O1-2 C2-1b 1_556 . 1_556 83.436(2) ?
C5-1b O1-2 H1-2 1_556 . 1_556 41.373(2) ?
C5-1b O1-2 Br1-2 1_556 . . 147.328(2) ?
C5-1b O1-2 C7-2 1_556 . 1_666 70.007(3) ?
C5-1b O1-2 C8-2b 1_556 . 1_666 74.245(3) ?
C5-1b O1-2 C1-2 1_556 . . 112.740(3) ?
C5-1b O1-2 C3-2 1_556 . . 135.503(2) ?
N1-1b O1-2 C2-1b 1_556 . 1_556 80.420(3) ?
N1-1b O1-2 H1-2 1_556 . 1_556 28.110(2) ?
N1-1b O1-2 Br1-2 1_556 . . 169.0638(17) ?
N1-1b O1-2 C7-2 1_556 . 1_666 67.180(3) ?
N1-1b O1-2 C8-2b 1_556 . 1_666 52.685(3) ?
N1-1b O1-2 C1-2 1_556 . . 115.009(3) ?
N1-1b O1-2 C3-2 1_556 . . 144.045(3) ?
C2-1b O1-2 H1-2 1_556 . 1_556 53.719(3) ?
C2-1b O1-2 Br1-2 1_556 . . 102.117(3) ?
C2-1b O1-2 C7-2 1_556 . 1_666 146.333(3) ?
C2-1b O1-2 C8-2b 1_556 . 1_666 86.865(3) ?
C2-1b O1-2 C1-2 1_556 . . 35.316(3) ?
C2-1b O1-2 C3-2 1_556 . . 65.121(3) ?
H1-2 O1-2 Br1-2 1_556 . . 155.814(2) ?
H1-2 O1-2 C7-2 1_556 . 1_666 92.753(3) ?
H1-2 O1-2 C8-2b 1_556 . 1_666 51.594(3) ?
H1-2 O1-2 C1-2 1_556 . . 89.022(3) ?
H1-2 O1-2 C3-2 1_556 . . 118.836(3) ?
Br1-2 O1-2 C7-2 . . 1_666 111.432(3) ?
Br1-2 O1-2 C8-2b . . 1_666 137.636(2) ?
Br1-2 O1-2 C1-2 . . . 66.803(3) ?
Br1-2 O1-2 C3-2 . . . 36.997(3) ?
C7-2 O1-2 C8-2b 1_666 . 1_666 66.641(3) ?
C7-2 O1-2 C1-2 1_666 . . 177.1303(16) ?
C7-2 O1-2 C3-2 1_666 . . 148.325(3) ?
C8-2b O1-2 C1-2 1_666 . . 112.951(3) ?
C8-2b O1-2 C3-2 1_666 . . 130.442(3) ?
C1-2 O1-2 C3-2 . . . 29.814(2) ?
O2-1 O1-2b C5-1 1_556 . 1_556 68.431(2) ?
O2-1 O1-2b N1-1 1_556 . 1_556 66.424(3) ?
O2-1 O1-2b C2-1 1_556 . 1_556 26.306(3) ?
O2-1 O1-2b H1-2b 1_556 . 1_556 43.857(3) ?
O2-1 O1-2b Br1-2b 1_556 . . 126.497(3) ?
O2-1 O1-2b C8-2 1_556 . 1_656 66.076(3) ?
O2-1 O1-2b C1-2b 1_556 . . 60.810(3) ?
O2-1 O1-2b C3-2b 1_556 . . 89.634(3) ?
C5-1 O1-2b N1-1 1_556 . 1_556 22.3237(19) ?
C5-1 O1-2b C2-1 1_556 . 1_556 89.502(2) ?
C5-1 O1-2b H1-2b 1_556 . 1_556 34.4404(19) ?
C5-1 O1-2b Br1-2b 1_556 . . 144.785(2) ?
C5-1 O1-2b C8-2 1_556 . 1_656 76.430(3) ?
C5-1 O1-2b C1-2b 1_556 . . 117.559(2) ?
C5-1 O1-2b C3-2b 1_556 . . 137.911(2) ?
N1-1 O1-2b C2-1 1_556 . 1_556 91.960(3) ?
N1-1 O1-2b H1-2b 1_556 . 1_556 23.016(2) ?
N1-1 O1-2b Br1-2b 1_556 . . 163.052(2) ?
N1-1 O1-2b C8-2 1_556 . 1_656 54.577(3) ?
N1-1 O1-2b C1-2b 1_556 . . 125.626(3) ?
N1-1 O1-2b C3-2b 1_556 . . 153.061(2) ?
C2-1 O1-2b H1-2b 1_556 . 1_556 69.924(3) ?
C2-1 O1-2b Br1-2b 1_556 . . 100.205(3) ?
C2-1 O1-2b C8-2 1_556 . 1_656 85.478(3) ?
C2-1 O1-2b C1-2b 1_556 . . 34.511(3) ?
C2-1 O1-2b C3-2b 1_556 . . 63.347(3) ?
H1-2b O1-2b Br1-2b 1_556 . . 168.981(2) ?
H1-2b O1-2b C8-2 1_556 . 1_656 48.694(3) ?
H1-2b O1-2b C1-2b 1_556 . . 104.315(3) ?
H1-2b O1-2b C3-2b 1_556 . . 133.072(3) ?
Br1-2b O1-2b C8-2 . . 1_656 137.621(2) ?
Br1-2b O1-2b C1-2b . . . 65.693(3) ?
Br1-2b O1-2b C3-2b . . . 36.863(3) ?
C8-2 O1-2b C1-2b 1_656 . . 110.595(3) ?
C8-2 O1-2b C3-2b 1_656 . . 128.030(3) ?
C1-2b O1-2b C3-2b . . . 28.838(2) ?
O1-1b O2-2 C8-1 1_556 . 1_455 67.557(3) ?
O1-1b O2-2 C1-1b 1_556 . 1_556 26.765(2) ?
O1-1b O2-2 Br1-2 1_556 . . 128.870(3) ?
O1-1b O2-2 C5-2 1_556 . . 75.871(2) ?
O1-1b O2-2 C5-2b 1_556 . . 134.577(3) ?
O1-1b O2-2 N1-2 1_556 . . 71.632(3) ?
O1-1b O2-2 C2-2 1_556 . . 63.238(3) ?
O1-1b O2-2 C3-2 1_556 . . 90.979(3) ?
O1-1b O2-2 H1-1b 1_556 . . 58.206(3) ?
C8-1 O2-2 C1-1b 1_455 . 1_556 87.640(3) ?
C8-1 O2-2 Br1-2 1_455 . . 138.6626(18) ?
C8-1 O2-2 C5-2 1_455 . . 79.773(2) ?
C8-1 O2-2 C5-2b 1_455 . . 67.022(3) ?
C8-1 O2-2 N1-2 1_455 . . 55.385(2) ?
C8-1 O2-2 C2-2 1_455 . . 114.484(3) ?
C8-1 O2-2 C3-2 1_455 . . 131.608(2) ?
C8-1 O2-2 H1-1b 1_455 . . 47.4994(18) ?
C1-1b O2-2 Br1-2 1_556 . . 102.107(3) ?
C1-1b O2-2 C5-2 1_556 . . 96.509(2) ?
C1-1b O2-2 C5-2b 1_556 . . 148.871(2) ?
C1-1b O2-2 N1-2 1_556 . . 97.513(3) ?
C1-1b O2-2 C2-2 1_556 . . 36.476(3) ?
C1-1b O2-2 C3-2 1_556 . . 64.215(3) ?
C1-1b O2-2 H1-1b 1_556 . . 84.706(3) ?
Br1-2 O2-2 C5-2 . . . 137.1089(16) ?
Br1-2 O2-2 C5-2b . . . 87.173(3) ?
Br1-2 O2-2 N1-2 . . . 155.9051(19) ?
Br1-2 O2-2 C2-2 . . . 65.632(3) ?
Br1-2 O2-2 C3-2 . . . 37.891(3) ?
Br1-2 O2-2 H1-1b . . . 170.3163(16) ?
C5-2 O2-2 C5-2b . . . 96.392(3) ?
C5-2 O2-2 N1-2 . . . 24.6274(16) ?
C5-2 O2-2 C2-2 . . . 123.683(2) ?
C5-2 O2-2 C3-2 . . . 138.367(2) ?
C5-2 O2-2 H1-1b . . . 33.9552(15) ?
C5-2b O2-2 N1-2 . . . 83.129(3) ?
C5-2b O2-2 C2-2 . . . 139.875(2) ?
C5-2b O2-2 C3-2 . . . 119.410(3) ?
C5-2b O2-2 H1-1b . . . 90.440(3) ?
N1-2 O2-2 C2-2 . . . 132.703(3) ?
N1-2 O2-2 C3-2 . . . 157.427(2) ?
N1-2 O2-2 H1-1b . . . 14.6361(19) ?
C2-2 O2-2 C3-2 . . . 27.741(3) ?
C2-2 O2-2 H1-1b . . . 120.935(3) ?
C3-2 O2-2 H1-1b . . . 148.226(2) ?
O1-1 O2-2b C8-1b 1_556 . 1_445 69.378(3) ?
O1-1 O2-2b C1-1 1_556 . 1_556 28.619(2) ?
O1-1 O2-2b Br1-2b 1_556 . . 131.703(3) ?
O1-1 O2-2b C5-2 1_556 . 1_545 134.798(3) ?
O1-1 O2-2b C5-2b 1_556 . . 63.929(2) ?
O1-1 O2-2b N1-2b 1_556 . . 58.267(3) ?
O1-1 O2-2b C2-2b 1_556 . . 65.638(3) ?
O1-1 O2-2b C3-2b 1_556 . . 94.015(3) ?
O1-1 O2-2b H1-1 1_556 . . 35.482(2) ?
C8-1b O2-2b C1-1 1_445 . 1_556 90.644(3) ?
C8-1b O2-2b Br1-2b 1_445 . . 139.1814(19) ?
C8-1b O2-2b C5-2 1_445 . 1_545 65.777(3) ?
C8-1b O2-2b C5-2b 1_445 . . 76.269(2) ?
C8-1b O2-2b N1-2b 1_445 . . 53.903(2) ?
C8-1b O2-2b C2-2b 1_445 . . 118.610(3) ?
C8-1b O2-2b C3-2b 1_445 . . 135.710(2) ?
C8-1b O2-2b H1-1 1_445 . . 53.724(2) ?
C1-1 O2-2b Br1-2b 1_556 . . 103.109(3) ?
C1-1 O2-2b C5-2 1_556 . 1_545 152.919(2) ?
C1-1 O2-2b C5-2b 1_556 . . 86.781(2) ?
C1-1 O2-2b N1-2b 1_556 . . 86.075(3) ?
C1-1 O2-2b C2-2b 1_556 . . 37.032(3) ?
C1-1 O2-2b C3-2b 1_556 . . 65.417(3) ?
C1-1 O2-2b H1-1 1_556 . . 63.745(3) ?
Br1-2b O2-2b C5-2 . . 1_545 88.271(3) ?
Br1-2b O2-2b C5-2b . . . 141.7019(15) ?
Br1-2b O2-2b N1-2b . . . 162.5842(15) ?
Br1-2b O2-2b C2-2b . . . 66.077(3) ?
Br1-2b O2-2b C3-2b . . . 37.692(3) ?
Br1-2b O2-2b H1-1 . . . 164.102(2) ?
C5-2 O2-2b C5-2b 1_545 . . 99.494(3) ?
C5-2 O2-2b N1-2b 1_545 . . 89.955(3) ?
C5-2 O2-2b C2-2b 1_545 . . 144.805(2) ?
C5-2 O2-2b C3-2b 1_545 . . 122.156(3) ?
C5-2 O2-2b H1-1 1_545 . . 107.467(3) ?
C5-2b O2-2b N1-2b . . . 22.4276(15) ?
C5-2b O2-2b C2-2b . . . 115.614(2) ?
C5-2b O2-2b C3-2b . . . 134.060(2) ?
C5-2b O2-2b H1-1 . . . 35.3072(16) ?
N1-2b O2-2b C2-2b . . . 121.712(3) ?
N1-2b O2-2b C3-2b . . . 147.889(2) ?
N1-2b O2-2b H1-1 . . . 22.932(2) ?
C2-2b O2-2b C3-2b . . . 28.385(3) ?
C2-2b O2-2b H1-1 . . . 100.339(3) ?
C3-2b O2-2b H1-1 . . . 128.299(3) ?
C9-1b C7-2 O1-2 1_445 . 1_444 70.406(3) ?
C9-1b C7-2 C8-2 1_445 . 1_545 90.9718(19) ?
C9-1b C7-2 C5-2 1_445 . 1_545 90.012(3) ?
C9-1b C7-2 C9-2 1_445 . 1_545 90.1452(19) ?
C9-1b C7-2 N1-2 1_445 . 1_545 89.135(3) ?
C9-1b C7-2 C4-2 1_445 . . 90.703(3) ?
C9-1b C7-2 C6-2 1_445 . . 90.476(3) ?
O1-2 C7-2 C8-2 1_444 . 1_545 89.352(2) ?
O1-2 C7-2 C5-2 1_444 . 1_545 160.247(2) ?
O1-2 C7-2 C9-2 1_444 . 1_545 116.3434(18) ?
O1-2 C7-2 N1-2 1_444 . 1_545 141.8956(18) ?
O1-2 C7-2 C4-2 1_444 . . 121.964(2) ?
O1-2 C7-2 C6-2 1_444 . . 145.836(2) ?
C8-2 C7-2 C5-2 1_545 . 1_545 88.385(2) ?
C8-2 C7-2 C9-2 1_545 . 1_545 29.0869(19) ?
C8-2 C7-2 N1-2 1_545 . 1_545 58.277(2) ?
C8-2 C7-2 C4-2 1_545 . . 147.1038(17) ?
C8-2 C7-2 C6-2 1_545 . . 119.931(2) ?
C5-2 C7-2 C9-2 1_545 . 1_545 59.308(2) ?
C5-2 C7-2 N1-2 1_545 . 1_545 30.1457(17) ?
C5-2 C7-2 C4-2 1_545 . . 58.763(2) ?
C5-2 C7-2 C6-2 1_545 . . 31.5643(19) ?
C9-2 C7-2 N1-2 1_545 . 1_545 29.1904(18) ?
C9-2 C7-2 C4-2 1_545 . . 118.064(2) ?
C9-2 C7-2 C6-2 1_545 . . 90.868(2) ?
N1-2 C7-2 C4-2 1_545 . . 88.905(3) ?
N1-2 C7-2 C6-2 1_545 . . 61.708(2) ?
C4-2 C7-2 C6-2 . . . 27.1986(17) ?
C8-2b C7-2b C5-2b . . . 87.837(2) ?
C8-2b C7-2b C9-2b . . . 28.976(2) ?
C8-2b C7-2b N1-2b . . . 58.049(2) ?
C8-2b C7-2b C4-2b . . . 147.2813(19) ?
C8-2b C7-2b C6-2b . . . 119.392(2) ?
C5-2b C7-2b C9-2b . . . 58.956(2) ?
C5-2b C7-2b N1-2b . . . 29.8173(19) ?
C5-2b C7-2b C4-2b . . . 59.460(2) ?
C5-2b C7-2b C6-2b . . . 31.638(2) ?
C9-2b C7-2b N1-2b . . . 29.1390(19) ?
C9-2b C7-2b C4-2b . . . 118.324(3) ?
C9-2b C7-2b C6-2b . . . 90.586(2) ?
N1-2b C7-2b C4-2b . . . 89.233(3) ?
N1-2b C7-2b C6-2b . . . 61.449(3) ?
C4-2b C7-2b C6-2b . . . 28.0361(19) ?
O2-1 C8-2 C5-1b 1_455 . 1_455 56.036(3) ?
O2-1 C8-2 C9-1 1_455 . 1_455 79.353(2) ?
O2-1 C8-2 N1-1 1_455 . 1_455 54.1197(18) ?
O2-1 C8-2 H1-2b 1_455 . 1_455 36.580(2) ?
O2-1 C8-2 O1-2b 1_455 . 1_454 46.281(3) ?
O2-1 C8-2 C7-2 1_455 . 1_565 128.8143(18) ?
O2-1 C8-2 C5-2 1_455 . . 162.911(2) ?
O2-1 C8-2 C9-2 1_455 . . 109.620(2) ?
O2-1 C8-2 N1-2 1_455 . . 137.424(2) ?
O2-1 C8-2 H1-1b 1_455 . . 128.868(2) ?
O2-1 C8-2 C6-2 1_455 . 1_565 156.6730(17) ?
C5-1b C8-2 C9-1 1_455 . 1_455 90.0142(17) ?
C5-1b C8-2 N1-1 1_455 . 1_455 85.8402(17) ?
C5-1b C8-2 H1-2b 1_455 . 1_455 89.332(3) ?
C5-1b C8-2 O1-2b 1_455 . 1_454 102.157(3) ?
C5-1b C8-2 C7-2 1_455 . 1_565 98.4655(17) ?
C5-1b C8-2 C5-2 1_455 . . 111.346(3) ?
C5-1b C8-2 C9-2 1_455 . . 101.512(2) ?
C5-1b C8-2 N1-2 1_455 . . 107.987(3) ?
C5-1b C8-2 H1-1b 1_455 . . 103.259(3) ?
C5-1b C8-2 C6-2 1_455 . 1_565 107.768(2) ?
C9-1 C8-2 N1-1 1_455 . 1_455 28.663(2) ?
C9-1 C8-2 H1-2b 1_455 . 1_455 60.951(3) ?
C9-1 C8-2 O1-2b 1_455 . 1_454 73.466(3) ?
C9-1 C8-2 C7-2 1_455 . 1_565 150.1665(19) ?
C9-1 C8-2 C5-2 1_455 . . 89.824(2) ?
C9-1 C8-2 C9-2 1_455 . . 30.9191(18) ?
C9-1 C8-2 N1-2 1_455 . . 60.202(2) ?
C9-1 C8-2 H1-1b 1_455 . . 52.315(2) ?
C9-1 C8-2 C6-2 1_455 . 1_565 119.987(2) ?
N1-1 C8-2 H1-2b 1_455 . 1_455 32.7176(19) ?
N1-1 C8-2 O1-2b 1_455 . 1_454 47.327(2) ?
N1-1 C8-2 C7-2 1_455 . 1_565 175.6820(13) ?
N1-1 C8-2 C5-2 1_455 . . 117.734(2) ?
N1-1 C8-2 C9-2 1_455 . . 59.087(2) ?
N1-1 C8-2 N1-2 1_455 . . 88.334(2) ?
N1-1 C8-2 H1-1b 1_455 . . 80.758(2) ?
N1-1 C8-2 C6-2 1_455 . 1_565 147.6777(17) ?
H1-2b C8-2 O1-2b 1_455 . 1_454 17.5923(19) ?
H1-2b C8-2 C7-2 1_455 . 1_565 146.958(2) ?
H1-2b C8-2 C5-2 1_455 . . 144.780(2) ?
H1-2b C8-2 C9-2 1_455 . . 89.986(3) ?
H1-2b C8-2 N1-2 1_455 . . 118.117(3) ?
H1-2b C8-2 H1-1b 1_455 . . 111.591(3) ?
H1-2b C8-2 C6-2 1_455 . 1_565 162.708(2) ?
O1-2b C8-2 C7-2 1_454 . 1_565 131.316(2) ?
O1-2b C8-2 C5-2 1_454 . . 142.521(3) ?
O1-2b C8-2 C9-2 1_454 . . 99.021(3) ?
O1-2b C8-2 N1-2 1_454 . . 123.511(3) ?
O1-2b C8-2 H1-1b 1_454 . . 119.090(3) ?
O1-2b C8-2 C6-2 1_454 . 1_565 146.724(2) ?
C7-2 C8-2 C5-2 1_565 . . 60.427(2) ?
C7-2 C8-2 C9-2 1_565 . . 119.327(2) ?
C7-2 C8-2 N1-2 1_565 . . 90.013(2) ?
C7-2 C8-2 H1-1b 1_565 . . 97.852(2) ?
C7-2 C8-2 C6-2 1_565 . 1_565 30.2663(17) ?
C5-2 C8-2 C9-2 . . . 58.916(2) ?
C5-2 C8-2 N1-2 . . . 29.6257(19) ?
C5-2 C8-2 H1-1b . . . 37.739(2) ?
C5-2 C8-2 C6-2 . . 1_565 30.1702(18) ?
C9-2 C8-2 N1-2 . . . 29.3145(18) ?
C9-2 C8-2 H1-1b . . . 21.7421(17) ?
C9-2 C8-2 C6-2 . . 1_565 89.086(3) ?
N1-2 C8-2 H1-1b . . . 8.5581(17) ?
N1-2 C8-2 C6-2 . . 1_565 59.785(2) ?
H1-1b C8-2 C6-2 . . 1_565 67.765(2) ?
O2-1b C8-2b C9-1b 1_445 . 1_445 73.708(2) ?
O2-1b C8-2b N1-1 1_445 . 1_455 69.168(3) ?
O2-1b C8-2b N1-1b 1_445 . 1_445 46.3283(17) ?
O2-1b C8-2b H1-2 1_445 . 1_445 18.0304(15) ?
O2-1b C8-2b O1-2 1_445 . 1_444 45.926(3) ?
O2-1b C8-2b C7-2b 1_445 . . 133.6918(17) ?
O2-1b C8-2b C5-2b 1_445 . . 148.182(2) ?
O2-1b C8-2b C9-2b 1_445 . . 101.165(3) ?
O2-1b C8-2b N1-2b 1_445 . . 126.304(3) ?
O2-1b C8-2b H1-1 1_445 . . 117.757(3) ?
O2-1b C8-2b C6-2b 1_445 . . 152.2512(19) ?
C9-1b C8-2b N1-1 1_445 . 1_455 100.0070(19) ?
C9-1b C8-2b N1-1b 1_445 . 1_445 28.7375(19) ?
C9-1b C8-2b H1-2 1_445 . 1_445 59.640(2) ?
C9-1b C8-2b O1-2 1_445 . 1_444 79.140(3) ?
C9-1b C8-2b C7-2b 1_445 . . 150.287(2) ?
C9-1b C8-2b C5-2b 1_445 . . 89.635(2) ?
C9-1b C8-2b C9-2b 1_445 . . 30.6214(19) ?
C9-1b C8-2b N1-2b 1_445 . . 60.034(2) ?
C9-1b C8-2b H1-1 1_445 . . 53.256(2) ?
C9-1b C8-2b C6-2b 1_445 . . 119.898(3) ?
N1-1 C8-2b N1-1b 1_455 . 1_445 94.1381(18) ?
N1-1 C8-2b H1-2 1_455 . 1_445 84.074(2) ?
N1-1 C8-2b O1-2 1_455 . 1_444 112.962(3) ?
N1-1 C8-2b C7-2b 1_455 . . 83.9495(18) ?
N1-1 C8-2b C5-2b 1_455 . . 87.943(3) ?
N1-1 C8-2b C9-2b 1_455 . . 97.679(3) ?
N1-1 C8-2b N1-2b 1_455 . . 92.444(3) ?
N1-1 C8-2b H1-1 1_455 . . 88.715(3) ?
N1-1 C8-2b C6-2b 1_455 . . 84.090(2) ?
N1-1b C8-2b H1-2 1_445 . 1_445 30.9760(18) ?
N1-1b C8-2b O1-2 1_445 . 1_444 55.384(2) ?
N1-1b C8-2b C7-2b 1_445 . . 177.6402(17) ?
N1-1b C8-2b C5-2b 1_445 . . 117.701(2) ?
N1-1b C8-2b C9-2b 1_445 . . 59.027(2) ?
N1-1b C8-2b N1-2b 1_445 . . 88.186(2) ?
N1-1b C8-2b H1-1 1_445 . . 80.781(2) ?
N1-1b C8-2b C6-2b 1_445 . . 147.825(2) ?
H1-2 C8-2b O1-2 1_445 . 1_444 37.619(2) ?
H1-2 C8-2b C7-2b 1_445 . . 149.6402(17) ?
H1-2 C8-2b C5-2b 1_445 . . 146.062(2) ?
H1-2 C8-2b C9-2b 1_445 . . 89.424(3) ?
H1-2 C8-2b N1-2b 1_445 . . 117.791(2) ?
H1-2 C8-2b H1-1 1_445 . . 109.740(3) ?
H1-2 C8-2b C6-2b 1_445 . . 167.8114(19) ?
O1-2 C8-2b C7-2b 1_444 . . 126.672(2) ?
O1-2 C8-2b C5-2b 1_444 . . 157.571(2) ?
O1-2 C8-2b C9-2b 1_444 . . 107.958(3) ?
O1-2 C8-2b N1-2b 1_444 . . 135.373(2) ?
O1-2 C8-2b H1-1 1_444 . . 130.972(3) ?
O1-2 C8-2b C6-2b 1_444 . . 152.989(2) ?
C7-2b C8-2b C5-2b . . . 60.931(2) ?
C7-2b C8-2b C9-2b . . . 119.795(2) ?
C7-2b C8-2b N1-2b . . . 90.511(2) ?
C7-2b C8-2b H1-1 . . . 97.768(2) ?
C7-2b C8-2b C6-2b . . . 30.695(2) ?
C5-2b C8-2b C9-2b . . . 59.014(2) ?
C5-2b C8-2b N1-2b . . . 29.610(2) ?
C5-2b C8-2b H1-1 . . . 36.962(2) ?
C5-2b C8-2b C6-2b . . . 30.2805(19) ?
C9-2b C8-2b N1-2b . . . 29.4233(19) ?
C9-2b C8-2b H1-1 . . . 23.1354(18) ?
C9-2b C8-2b C6-2b . . . 89.279(3) ?
N1-2b C8-2b H1-1 . . . 8.551(2) ?
N1-2b C8-2b C6-2b . . . 59.890(2) ?
H1-1 C8-2b C6-2b . . . 67.076(3) ?
O2-2 C5-2 O2-2b . . 1_565 95.156(3) ?
O2-2 C5-2 C7-2 . . 1_565 140.1771(19) ?
O2-2 C5-2 C8-2 . . . 109.440(2) ?
O2-2 C5-2 C9-2 . . . 81.101(2) ?
O2-2 C5-2 N1-2 . . . 53.768(2) ?
O2-2 C5-2 H1-1b . . . 29.1054(15) ?
O2-2 C5-2 C4-2 . . 1_565 154.6692(15) ?
O2-2 C5-2 C6-2 . . 1_565 169.3116(19) ?
O2-2b C5-2 C7-2 1_565 . 1_565 113.587(3) ?
O2-2b C5-2 C8-2 1_565 . . 125.644(3) ?
O2-2b C5-2 C9-2 1_565 . . 126.347(3) ?
O2-2b C5-2 N1-2 1_565 . . 116.132(2) ?
O2-2b C5-2 H1-1b 1_565 . . 97.116(2) ?
O2-2b C5-2 C4-2 1_565 . 1_565 77.996(2) ?
O2-2b C5-2 C6-2 1_565 . 1_565 95.520(3) ?
C7-2 C5-2 C8-2 1_565 . . 31.1882(19) ?
C7-2 C5-2 C9-2 1_565 . . 59.895(2) ?
C7-2 C5-2 N1-2 1_565 . . 87.945(2) ?
C7-2 C5-2 H1-1b 1_565 . . 116.071(2) ?
C7-2 C5-2 C4-2 1_565 . 1_565 62.805(2) ?
C7-2 C5-2 C6-2 1_565 . 1_565 33.0634(18) ?
C8-2 C5-2 C9-2 . . . 28.7126(18) ?
C8-2 C5-2 N1-2 . . . 56.797(2) ?
C8-2 C5-2 H1-1b . . . 85.219(2) ?
C8-2 C5-2 C4-2 . . 1_565 93.981(2) ?
C8-2 C5-2 C6-2 . . 1_565 64.242(2) ?
C9-2 C5-2 N1-2 . . . 28.1081(17) ?
C9-2 C5-2 H1-1b . . . 56.732(2) ?
C9-2 C5-2 C4-2 . . 1_565 122.693(2) ?
C9-2 C5-2 C6-2 . . 1_565 92.954(3) ?
N1-2 C5-2 H1-1b . . . 28.793(2) ?
N1-2 C5-2 C4-2 . . 1_565 150.7373(18) ?
N1-2 C5-2 C6-2 . . 1_565 121.005(2) ?
H1-1b C5-2 C4-2 . . 1_565 173.3804(14) ?
H1-1b C5-2 C6-2 . . 1_565 148.7028(17) ?
C4-2 C5-2 C6-2 1_565 . 1_565 29.7422(18) ?
O1-1 C5-2b O2-2 1_556 . . 69.957(3) ?
O1-1 C5-2b O2-2b 1_556 . . 45.553(2) ?
O1-1 C5-2b C7-2b 1_556 . . 138.650(2) ?
O1-1 C5-2b C8-2b 1_556 . . 108.545(3) ?
O1-1 C5-2b C9-2b 1_556 . . 80.810(3) ?
O1-1 C5-2b N1-2b 1_556 . . 53.325(3) ?
O1-1 C5-2b H1-1b 1_556 . . 85.258(3) ?
O1-1 C5-2b H1-1 1_556 . . 20.0071(18) ?
O1-1 C5-2b C4-2b 1_556 . . 155.0605(19) ?
O1-1 C5-2b C6-2b 1_556 . . 164.0378(18) ?
O2-2 C5-2b O2-2b . . . 100.446(3) ?
O2-2 C5-2b C7-2b . . . 129.788(3) ?
O2-2 C5-2b C8-2b . . . 140.749(3) ?
O2-2 C5-2b C9-2b . . . 136.204(2) ?
O2-2 C5-2b N1-2b . . . 118.612(2) ?
O2-2 C5-2b H1-1b . . . 30.105(2) ?
O2-2 C5-2b H1-1 . . . 89.080(3) ?
O2-2 C5-2b C4-2b . . . 85.573(2) ?
O2-2 C5-2b C6-2b . . . 105.631(3) ?
O2-2b C5-2b C7-2b . . . 129.190(2) ?
O2-2b C5-2b C8-2b . . . 104.781(2) ?
O2-2b C5-2b C9-2b . . . 79.467(2) ?
O2-2b C5-2b N1-2b . . . 56.1363(19) ?
O2-2b C5-2b H1-1b . . . 126.145(3) ?
O2-2b C5-2b H1-1 . . . 41.7636(16) ?
O2-2b C5-2b C4-2b . . . 140.6093(16) ?
O2-2b C5-2b C6-2b . . . 148.266(2) ?
C7-2b C5-2b C8-2b . . . 31.233(2) ?
C7-2b C5-2b C9-2b . . . 60.165(3) ?
C7-2b C5-2b N1-2b . . . 88.655(2) ?
C7-2b C5-2b H1-1b . . . 101.093(3) ?
C7-2b C5-2b H1-1 . . . 121.214(2) ?
C7-2b C5-2b C4-2b . . . 62.085(2) ?
C7-2b C5-2b C6-2b . . . 33.4038(19) ?
C8-2b C5-2b C9-2b . . . 28.9824(19) ?
C8-2b C5-2b N1-2b . . . 57.453(2) ?
C8-2b C5-2b H1-1b . . . 112.054(3) ?
C8-2b C5-2b H1-1 . . . 90.124(3) ?
C8-2b C5-2b C4-2b . . . 93.313(2) ?
C8-2b C5-2b C6-2b . . . 64.592(3) ?
C9-2b C5-2b N1-2b . . . 28.4898(19) ?
C9-2b C5-2b H1-1b . . . 118.808(2) ?
C9-2b C5-2b H1-1 . . . 61.587(3) ?
C9-2b C5-2b C4-2b . . . 122.151(3) ?
C9-2b C5-2b C6-2b . . . 93.559(3) ?
N1-2b C5-2b H1-1b . . . 116.6151(19) ?
N1-2b C5-2b H1-1 . . . 33.533(2) ?
N1-2b C5-2b C4-2b . . . 150.554(2) ?
N1-2b C5-2b C6-2b . . . 122.044(3) ?
H1-1b C5-2b H1-1 . . . 99.534(2) ?
H1-1b C5-2b C4-2b . . . 75.239(2) ?
H1-1b C5-2b C6-2b . . . 84.432(3) ?
H1-1 C5-2b C4-2b . . . 174.5396(16) ?
H1-1 C5-2b C6-2b . . . 153.6681(18) ?
C4-2b C5-2b C6-2b . . . 28.9061(19) ?
C7-1b C9-2 C8-1 1_455 . 1_455 77.7511(19) ?
C7-1b C9-2 C9-1 1_455 . 1_455 87.8102(19) ?
C7-1b C9-2 N1-1 1_455 . 1_455 96.046(3) ?
C7-1b C9-2 H1-2b 1_455 . 1_455 106.376(3) ?
C7-1b C9-2 C7-2 1_455 . 1_565 90.4300(19) ?
C7-1b C9-2 C8-2 1_455 . . 91.422(3) ?
C7-1b C9-2 C5-2 1_455 . . 89.904(3) ?
C7-1b C9-2 N1-2 1_455 . . 87.691(3) ?
C7-1b C9-2 H1-1b 1_455 . . 82.397(3) ?
C7-1b C9-2 C6-2 1_455 . 1_565 90.472(2) ?
C8-1 C9-2 C9-1 1_455 . 1_455 28.572(2) ?
C8-1 C9-2 N1-1 1_455 . 1_455 58.146(3) ?
C8-1 C9-2 H1-2b 1_455 . 1_455 88.626(3) ?
C8-1 C9-2 C7-2 1_455 . 1_565 168.1729(15) ?
C8-1 C9-2 C8-2 1_455 . . 147.3004(17) ?
C8-1 C9-2 C5-2 1_455 . . 118.024(2) ?
C8-1 C9-2 N1-2 1_455 . . 89.311(2) ?
C8-1 C9-2 H1-1b 1_455 . . 65.007(2) ?
C8-1 C9-2 C6-2 1_455 . 1_565 146.554(2) ?
C9-1 C9-2 N1-1 1_455 . 1_455 29.6515(19) ?
C9-1 C9-2 H1-2b 1_455 . 1_455 60.063(2) ?
C9-1 C9-2 C7-2 1_455 . 1_565 153.3970(17) ?
C9-1 C9-2 C8-2 1_455 . . 121.899(2) ?
C9-1 C9-2 C5-2 1_455 . . 145.6902(18) ?
C9-1 C9-2 N1-2 1_455 . . 116.650(2) ?
C9-1 C9-2 H1-1b 1_455 . . 92.650(2) ?
C9-1 C9-2 C6-2 1_455 . 1_565 175.1255(17) ?
N1-1 C9-2 H1-2b 1_455 . 1_455 30.5331(19) ?
N1-1 C9-2 C7-2 1_455 . 1_565 124.643(2) ?
N1-1 C9-2 C8-2 1_455 . . 93.176(3) ?
N1-1 C9-2 C5-2 1_455 . . 171.7573(17) ?
N1-1 C9-2 N1-2 1_455 . . 145.2193(19) ?
N1-1 C9-2 H1-1b 1_455 . . 121.929(2) ?
N1-1 C9-2 C6-2 1_455 . 1_565 155.2068(18) ?
H1-2b C9-2 C7-2 1_455 . 1_565 95.224(2) ?
H1-2b C9-2 C8-2 1_455 . . 64.691(3) ?
H1-2b C9-2 C5-2 1_455 . . 151.575(2) ?
H1-2b C9-2 N1-2 1_455 . . 164.987(2) ?
H1-2b C9-2 H1-1b 1_455 . . 150.203(2) ?
H1-2b C9-2 C6-2 1_455 . 1_565 124.812(2) ?
C7-2 C9-2 C8-2 1_565 . . 31.5859(18) ?
C7-2 C9-2 C5-2 1_565 . . 60.796(2) ?
C7-2 C9-2 N1-2 1_565 . . 89.777(2) ?
C7-2 C9-2 H1-1b 1_565 . . 113.427(2) ?
C7-2 C9-2 C6-2 1_565 . 1_565 31.1150(19) ?
C8-2 C9-2 C5-2 . . . 92.371(3) ?
C8-2 C9-2 N1-2 . . . 121.363(2) ?
C8-2 C9-2 H1-1b . . . 144.7427(19) ?
C8-2 C9-2 C6-2 . . 1_565 62.688(2) ?
C5-2 C9-2 N1-2 . . . 29.0413(18) ?
C5-2 C9-2 H1-1b . . . 53.156(2) ?
C5-2 C9-2 C6-2 . . 1_565 29.6838(17) ?
N1-2 C9-2 H1-1b . . . 24.3097(18) ?
N1-2 C9-2 C6-2 . . 1_565 58.696(2) ?
H1-1b C9-2 C6-2 . . 1_565 82.599(2) ?
C8-1b C9-2b C9-1b 1_445 . 1_445 28.3692(18) ?
C8-1b C9-2b N1-1b 1_445 . 1_445 58.105(2) ?
C8-1b C9-2b H1-2 1_445 . 1_445 87.918(2) ?
C8-1b C9-2b C7-2b 1_445 . . 169.5668(14) ?
C8-1b C9-2b C8-2b 1_445 . . 148.528(2) ?
C8-1b C9-2b C5-2b 1_445 . . 118.204(2) ?
C8-1b C9-2b N1-2b 1_445 . . 89.589(2) ?
C8-1b C9-2b H1-1 1_445 . . 67.877(2) ?
C8-1b C9-2b C6-2b 1_445 . . 146.9482(19) ?
C9-1b C9-2b N1-1b 1_445 . 1_445 29.7875(18) ?
C9-1b C9-2b H1-2 1_445 . 1_445 59.618(2) ?
C9-1b C9-2b C7-2b 1_445 . . 153.390(2) ?
C9-1b C9-2b C8-2b 1_445 . . 122.304(2) ?
C9-1b C9-2b C5-2b 1_445 . . 145.690(2) ?
C9-1b C9-2b N1-2b 1_445 . . 116.545(2) ?
C9-1b C9-2b H1-1 1_445 . . 93.092(2) ?
C9-1b C9-2b C6-2b 1_445 . . 175.2418(16) ?
N1-1b C9-2b H1-2 1_445 . 1_445 29.8310(18) ?
N1-1b C9-2b C7-2b 1_445 . . 124.338(2) ?
N1-1b C9-2b C8-2b 1_445 . . 93.140(3) ?
N1-1b C9-2b C5-2b 1_445 . . 171.436(2) ?
N1-1b C9-2b N1-2b 1_445 . . 144.798(2) ?
N1-1b C9-2b H1-1 1_445 . . 120.438(2) ?
N1-1b C9-2b C6-2b 1_445 . . 154.9363(17) ?
H1-2 C9-2b C7-2b 1_445 . . 94.860(2) ?
H1-2 C9-2b C8-2b 1_445 . . 63.936(3) ?
H1-2 C9-2b C5-2b 1_445 . . 152.8266(18) ?
H1-2 C9-2b N1-2b 1_445 . . 166.096(2) ?
H1-2 C9-2b H1-1 1_445 . . 145.538(2) ?
H1-2 C9-2b C6-2b 1_445 . . 125.107(2) ?
C7-2b C9-2b C8-2b . . . 31.2288(19) ?
C7-2b C9-2b C5-2b . . . 60.879(3) ?
C7-2b C9-2b N1-2b . . . 90.037(2) ?
C7-2b C9-2b H1-1 . . . 113.442(2) ?
C7-2b C9-2b C6-2b . . . 31.287(2) ?
C8-2b C9-2b C5-2b . . . 92.004(3) ?
C8-2b C9-2b N1-2b . . . 121.122(3) ?
C8-2b C9-2b H1-1 . . . 143.594(2) ?
C8-2b C9-2b C6-2b . . . 62.423(3) ?
C5-2b C9-2b N1-2b . . . 29.1588(19) ?
C5-2b C9-2b H1-1 . . . 53.021(2) ?
C5-2b C9-2b C6-2b . . . 29.5967(19) ?
N1-2b C9-2b H1-1 . . . 24.406(2) ?
N1-2b C9-2b C6-2b . . . 58.753(2) ?
H1-1 C9-2b C6-2b . . . 82.328(2) ?
O1-1b N1-2 C8-1 1_556 . 1_455 69.253(2) ?
O1-1b N1-2 C8-1b 1_556 . 1_455 68.141(3) ?
O1-1b N1-2 C9-1 1_556 . 1_455 96.471(3) ?
O1-1b N1-2 O2-2 1_556 . . 54.341(3) ?
O1-1b N1-2 C7-2 1_556 . 1_565 135.939(2) ?
O1-1b N1-2 C8-2 1_556 . . 135.396(3) ?
O1-1b N1-2 C5-2 1_556 . . 101.684(3) ?
O1-1b N1-2 C9-2 1_556 . . 121.150(3) ?
O1-1b N1-2 H1-1b 1_556 . . 32.196(2) ?
O1-1b N1-2 C4-2b 1_556 . . 128.495(3) ?
O1-1b N1-2 C6-2 1_556 . 1_565 121.565(2) ?
C8-1 N1-2 C8-1b 1_455 . 1_455 93.7742(18) ?
C8-1 N1-2 C9-1 1_455 . 1_455 29.9545(19) ?
C8-1 N1-2 O2-2 1_455 . . 75.043(2) ?
C8-1 N1-2 C7-2 1_455 . 1_565 122.962(2) ?
C8-1 N1-2 C8-2 1_455 . . 91.840(2) ?
C8-1 N1-2 C5-2 1_455 . . 170.7162(18) ?
C8-1 N1-2 C9-2 1_455 . . 63.062(2) ?
C8-1 N1-2 H1-1b 1_455 . . 61.228(2) ?
C8-1 N1-2 C4-2b 1_455 . . 98.6758(18) ?
C8-1 N1-2 C6-2 1_455 . 1_565 154.2392(16) ?
C8-1b N1-2 C9-1 1_455 . 1_455 92.807(2) ?
C8-1b N1-2 O2-2 1_455 . . 121.815(3) ?
C8-1b N1-2 C7-2 1_455 . 1_565 68.860(3) ?
C8-1b N1-2 C8-2 1_455 . . 73.559(3) ?
C8-1b N1-2 C5-2 1_455 . . 80.5638(18) ?
C8-1b N1-2 C9-2 1_455 . . 82.376(3) ?
C8-1b N1-2 H1-1b 1_455 . . 100.042(3) ?
C8-1b N1-2 C4-2b 1_455 . . 162.0976(18) ?
C8-1b N1-2 C6-2 1_455 . 1_565 72.1667(18) ?
C9-1 N1-2 O2-2 1_455 . . 100.938(2) ?
C9-1 N1-2 C7-2 1_455 . 1_565 94.745(3) ?
C9-1 N1-2 C8-2 1_455 . . 63.048(2) ?
C9-1 N1-2 C5-2 1_455 . . 156.6046(17) ?
C9-1 N1-2 C9-2 1_455 . . 33.7552(18) ?
C9-1 N1-2 H1-1b 1_455 . . 90.909(3) ?
C9-1 N1-2 C4-2b 1_455 . . 91.620(3) ?
C9-1 N1-2 C6-2 1_455 . 1_565 126.867(2) ?
O2-2 N1-2 C7-2 . . 1_565 160.1819(16) ?
O2-2 N1-2 C8-2 . . . 159.779(2) ?
O2-2 N1-2 C5-2 . . . 101.604(2) ?
O2-2 N1-2 C9-2 . . . 133.222(2) ?
O2-2 N1-2 H1-1b . . . 25.009(2) ?
O2-2 N1-2 C4-2b . . . 74.168(3) ?
O2-2 N1-2 C6-2 . . 1_565 130.6814(18) ?
C7-2 N1-2 C8-2 1_565 . . 31.7097(18) ?
C7-2 N1-2 C5-2 1_565 . . 61.909(2) ?
C7-2 N1-2 C9-2 1_565 . . 61.032(2) ?
C7-2 N1-2 H1-1b 1_565 . . 167.737(2) ?
C7-2 N1-2 C4-2b 1_565 . . 93.493(3) ?
C7-2 N1-2 C6-2 1_565 . 1_565 32.1290(18) ?
C8-2 N1-2 C5-2 . . . 93.577(2) ?
C8-2 N1-2 C9-2 . . . 29.3228(19) ?
C8-2 N1-2 H1-1b . . . 152.2594(18) ?
C8-2 N1-2 C4-2b . . . 93.138(3) ?
C8-2 N1-2 C6-2 . . 1_565 63.819(2) ?
C5-2 N1-2 C9-2 . . . 122.851(2) ?
C5-2 N1-2 H1-1b . . . 112.284(3) ?
C5-2 N1-2 C4-2b . . . 88.5563(19) ?
C5-2 N1-2 C6-2 . . 1_565 29.7820(18) ?
C9-2 N1-2 H1-1b . . . 124.278(2) ?
C9-2 N1-2 C4-2b . . . 91.822(3) ?
C9-2 N1-2 C6-2 . . 1_565 93.128(2) ?
H1-1b N1-2 C4-2b . . . 97.221(3) ?
H1-1b N1-2 C6-2 . . 1_565 141.063(2) ?
C4-2b N1-2 C6-2 . . 1_565 91.3630(18) ?
O1-1 N1-2b C7-1 1_556 . 1_455 69.099(3) ?
O1-1 N1-2b C8-1 1_556 . 1_455 74.706(3) ?
O1-1 N1-2b C8-1b 1_556 . 1_445 75.485(3) ?
O1-1 N1-2b C9-1b 1_556 . 1_445 99.872(3) ?
O1-1 N1-2b O2-2b 1_556 . . 55.123(3) ?
O1-1 N1-2b C7-2b 1_556 . . 157.7127(19) ?
O1-1 N1-2b C8-2b 1_556 . . 155.181(2) ?
O1-1 N1-2b C5-2b 1_556 . . 103.243(3) ?
O1-1 N1-2b C9-2b 1_556 . . 131.489(3) ?
O1-1 N1-2b H1-1 1_556 . . 6.1818(18) ?
O1-1 N1-2b C6-2b 1_556 . . 130.682(2) ?
C7-1 N1-2b C8-1 1_455 . 1_455 23.3659(15) ?
C7-1 N1-2b C8-1b 1_455 . 1_445 84.2821(17) ?
C7-1 N1-2b C9-1b 1_455 . 1_445 77.476(2) ?
C7-1 N1-2b O2-2b 1_455 . . 122.149(2) ?
C7-1 N1-2b C7-2b 1_455 . . 97.927(3) ?
C7-1 N1-2b C8-2b 1_455 . . 88.723(3) ?
C7-1 N1-2b C5-2b 1_455 . . 105.0890(17) ?
C7-1 N1-2b C9-2b 1_455 . . 82.912(3) ?
C7-1 N1-2b H1-1 1_455 . . 72.360(3) ?
C7-1 N1-2b C6-2b 1_455 . . 103.0617(17) ?
C8-1 N1-2b C8-1b 1_455 . 1_445 107.6043(17) ?
C8-1 N1-2b C9-1b 1_455 . 1_445 98.609(2) ?
C8-1 N1-2b O2-2b 1_455 . . 129.294(3) ?
C8-1 N1-2b C7-2b 1_455 . . 86.454(3) ?
C8-1 N1-2b C8-2b 1_455 . . 89.414(3) ?
C8-1 N1-2b C5-2b 1_455 . . 81.7281(18) ?
C8-1 N1-2b C9-2b 1_455 . . 94.943(3) ?
C8-1 N1-2b H1-1 1_455 . . 79.783(3) ?
C8-1 N1-2b C6-2b 1_455 . . 82.5011(19) ?
C8-1b N1-2b C9-1b 1_445 . 1_445 29.6085(18) ?
C8-1b N1-2b O2-2b 1_445 . . 69.163(2) ?
C8-1b N1-2b C7-2b 1_445 . . 122.553(3) ?
C8-1b N1-2b C8-2b 1_445 . . 91.858(2) ?
C8-1b N1-2b C5-2b 1_445 . . 169.5562(13) ?
C8-1b N1-2b C9-2b 1_445 . . 62.604(2) ?
C8-1b N1-2b H1-1 1_445 . . 70.243(3) ?
C8-1b N1-2b C6-2b 1_445 . . 153.813(2) ?
C9-1b N1-2b O2-2b 1_445 . . 96.782(2) ?
C9-1b N1-2b C7-2b 1_445 . . 94.552(3) ?
C9-1b N1-2b C8-2b 1_445 . . 63.180(2) ?
C9-1b N1-2b C5-2b 1_445 . . 156.0654(19) ?
C9-1b N1-2b C9-2b 1_445 . . 33.7349(19) ?
C9-1b N1-2b H1-1 1_445 . . 95.745(3) ?
C9-1b N1-2b C6-2b 1_445 . . 126.751(2) ?
O2-2b N1-2b C7-2b . . . 139.814(2) ?
O2-2b N1-2b C8-2b . . . 139.984(2) ?
O2-2b N1-2b C5-2b . . . 101.436(2) ?
O2-2b N1-2b C9-2b . . . 122.381(2) ?
O2-2b N1-2b H1-1 . . . 50.717(3) ?
O2-2b N1-2b C6-2b . . . 123.4635(18) ?
C7-2b N1-2b C8-2b . . . 31.4405(19) ?
C7-2b N1-2b C5-2b . . . 61.528(3) ?
C7-2b N1-2b C9-2b . . . 60.824(3) ?
C7-2b N1-2b H1-1 . . . 163.8895(19) ?
C7-2b N1-2b C6-2b . . . 32.1990(19) ?
C8-2b N1-2b C5-2b . . . 92.937(2) ?
C8-2b N1-2b C9-2b . . . 29.455(2) ?
C8-2b N1-2b H1-1 . . . 154.770(2) ?
C8-2b N1-2b C6-2b . . . 63.601(2) ?
C5-2b N1-2b C9-2b . . . 122.351(2) ?
C5-2b N1-2b H1-1 . . . 107.781(3) ?
C5-2b N1-2b C6-2b . . . 29.337(2) ?
C9-2b N1-2b H1-1 . . . 128.355(3) ?
C9-2b N1-2b C6-2b . . . 93.020(2) ?
H1-1 N1-2b C6-2b . . . 135.934(2) ?
O2-1b C1-2 C1-1b 1_556 . 1_556 86.656(3) ?
O2-1b C1-2 C2-1b 1_556 . 1_556 27.169(2) ?
O2-1b C1-2 C3-1b 1_556 . 1_556 56.998(3) ?
O2-1b C1-2 H1-2 1_556 . 1_556 28.988(3) ?
O2-1b C1-2 Br1-2 1_556 . . 177.594(2) ?
O2-1b C1-2 O1-2 1_556 . . 88.354(3) ?
O2-1b C1-2 C2-2 1_556 . . 119.154(3) ?
O2-1b C1-2 C3-2 1_556 . . 147.474(3) ?
C1-1b C1-2 C2-1b 1_556 . 1_556 59.490(3) ?
C1-1b C1-2 C3-1b 1_556 . 1_556 29.696(3) ?
C1-1b C1-2 H1-2 1_556 . 1_556 115.643(3) ?
C1-1b C1-2 Br1-2 1_556 . . 95.738(3) ?
C1-1b C1-2 O1-2 1_556 . . 174.875(2) ?
C1-1b C1-2 C2-2 1_556 . . 32.503(3) ?
C1-1b C1-2 C3-2 1_556 . . 60.819(3) ?
C2-1b C1-2 C3-1b 1_556 . 1_556 29.833(3) ?
C2-1b C1-2 H1-2 1_556 . 1_556 56.153(3) ?
C2-1b C1-2 Br1-2 1_556 . . 155.227(2) ?
C2-1b C1-2 O1-2 1_556 . . 115.505(3) ?
C2-1b C1-2 C2-2 1_556 . . 91.992(3) ?
C2-1b C1-2 C3-2 1_556 . . 120.307(3) ?
C3-1b C1-2 H1-2 1_556 . 1_556 85.972(3) ?
C3-1b C1-2 Br1-2 1_556 . . 125.401(3) ?
C3-1b C1-2 O1-2 1_556 . . 145.252(3) ?
C3-1b C1-2 C2-2 1_556 . . 62.191(3) ?
C3-1b C1-2 C3-2 1_556 . . 90.486(3) ?
H1-2 C1-2 Br1-2 1_556 . . 148.619(3) ?
H1-2 C1-2 O1-2 1_556 . . 59.369(3) ?
H1-2 C1-2 C2-2 1_556 . . 148.141(3) ?
H1-2 C1-2 C3-2 1_556 . . 176.456(2) ?
Br1-2 C1-2 O1-2 . . . 89.258(3) ?
Br1-2 C1-2 C2-2 . . . 63.237(3) ?
Br1-2 C1-2 C3-2 . . . 34.920(3) ?
O1-2 C1-2 C2-2 . . . 152.487(2) ?
O1-2 C1-2 C3-2 . . . 124.164(3) ?
C2-2 C1-2 C3-2 . . . 28.323(3) ?
O2-1 C1-2b C1-1 1_556 . 1_556 85.200(3) ?
O2-1 C1-2b C2-1 1_556 . 1_556 25.917(2) ?
O2-1 C1-2b C3-1 1_556 . 1_556 57.228(3) ?
O2-1 C1-2b H1-2b 1_556 . 1_556 55.312(3) ?
O2-1 C1-2b Br1-2b 1_556 . . 178.164(2) ?
O2-1 C1-2b O1-2b 1_556 . . 89.272(3) ?
O2-1 C1-2b C2-2b 1_556 . . 117.651(3) ?
O2-1 C1-2b C3-2b 1_556 . . 147.510(3) ?
C1-1 C1-2b C2-1 1_556 . 1_556 59.288(3) ?
C1-1 C1-2b C3-1 1_556 . 1_556 27.973(3) ?
C1-1 C1-2b H1-2b 1_556 . 1_556 140.268(3) ?
C1-1 C1-2b Br1-2b 1_556 . . 96.461(3) ?
C1-1 C1-2b O1-2b 1_556 . . 174.422(2) ?
C1-1 C1-2b C2-2b 1_556 . . 32.452(3) ?
C1-1 C1-2b C3-2b 1_556 . . 62.384(3) ?
C2-1 C1-2b C3-1 1_556 . 1_556 31.324(3) ?
C2-1 C1-2b H1-2b 1_556 . 1_556 81.124(3) ?
C2-1 C1-2b Br1-2b 1_556 . . 155.748(2) ?
C2-1 C1-2b O1-2b 1_556 . . 115.175(3) ?
C2-1 C1-2b C2-2b 1_556 . . 91.739(3) ?
C2-1 C1-2b C3-2b 1_556 . . 121.649(3) ?
C3-1 C1-2b H1-2b 1_556 . 1_556 112.417(3) ?
C3-1 C1-2b Br1-2b 1_556 . . 124.425(3) ?
C3-1 C1-2b O1-2b 1_556 . . 146.498(3) ?
C3-1 C1-2b C2-2b 1_556 . . 60.424(3) ?
C3-1 C1-2b C3-2b 1_556 . . 90.328(3) ?
H1-2b C1-2b Br1-2b 1_556 . . 123.091(3) ?
H1-2b C1-2b O1-2b 1_556 . . 34.157(3) ?
H1-2b C1-2b C2-2b 1_556 . . 171.947(2) ?
H1-2b C1-2b C3-2b 1_556 . . 157.170(2) ?
Br1-2b C1-2b O1-2b . . . 89.077(3) ?
Br1-2b C1-2b C2-2b . . . 64.012(3) ?
Br1-2b C1-2b C3-2b . . . 34.107(3) ?
O1-2b C1-2b C2-2b . . . 153.069(2) ?
O1-2b C1-2b C3-2b . . . 123.167(3) ?
C2-2b C1-2b C3-2b . . . 29.971(3) ?
O1-1b C2-2 C1-1b 1_556 . 1_556 26.211(3) ?
O1-1b C2-2 C2-1b 1_556 . 1_556 86.404(3) ?
O1-1b C2-2 C3-1b 1_556 . 1_556 56.893(3) ?
O1-1b C2-2 Br1-2 1_556 . . 175.348(2) ?
O1-1b C2-2 O2-2 1_556 . . 86.752(3) ?
O1-1b C2-2 C1-2 1_556 . . 117.932(3) ?
O1-1b C2-2 C3-2 1_556 . . 148.987(3) ?
O1-1b C2-2 H1-1b 1_556 . . 53.176(3) ?
C1-1b C2-2 C2-1b 1_556 . 1_556 60.206(3) ?
C1-1b C2-2 C3-1b 1_556 . 1_556 30.682(3) ?
C1-1b C2-2 Br1-2 1_556 . . 158.441(2) ?
C1-1b C2-2 O2-2 1_556 . . 112.957(3) ?
C1-1b C2-2 C1-2 1_556 . . 91.734(3) ?
C1-1b C2-2 C3-2 1_556 . . 122.778(3) ?
C1-1b C2-2 H1-1b 1_556 . . 79.240(3) ?
C2-1b C2-2 C3-1b 1_556 . 1_556 29.554(3) ?
C2-1b C2-2 Br1-2 1_556 . . 98.249(3) ?
C2-1b C2-2 O2-2 1_556 . . 173.142(2) ?
C2-1b C2-2 C1-2 1_556 . . 31.529(3) ?
C2-1b C2-2 C3-2 1_556 . . 62.586(3) ?
C2-1b C2-2 H1-1b 1_556 . . 139.294(3) ?
C3-1b C2-2 Br1-2 1_556 . . 127.759(3) ?
C3-1b C2-2 O2-2 1_556 . . 143.625(3) ?
C3-1b C2-2 C1-2 1_556 . . 61.067(3) ?
C3-1b C2-2 C3-2 1_556 . . 92.098(3) ?
C3-1b C2-2 H1-1b 1_556 . . 109.775(3) ?
Br1-2 C2-2 O2-2 . . . 88.595(3) ?
Br1-2 C2-2 C1-2 . . . 66.720(3) ?
Br1-2 C2-2 C3-2 . . . 35.665(3) ?
Br1-2 C2-2 H1-1b . . . 122.193(3) ?
O2-2 C2-2 C1-2 . . . 155.308(2) ?
O2-2 C2-2 C3-2 . . . 124.260(3) ?
O2-2 C2-2 H1-1b . . . 33.970(3) ?
C1-2 C2-2 C3-2 . . . 31.062(2) ?
C1-2 C2-2 H1-1b . . . 170.178(2) ?
C3-2 C2-2 H1-1b . . . 157.509(2) ?
O1-1 C2-2b C1-1 1_556 . 1_556 27.774(3) ?
O1-1 C2-2b C2-1 1_556 . 1_556 87.942(3) ?
O1-1 C2-2b C3-1 1_556 . 1_556 56.771(3) ?
O1-1 C2-2b Br1-2b 1_556 . . 174.799(2) ?
O1-1 C2-2b O2-2b 1_556 . . 85.562(3) ?
O1-1 C2-2b C1-2b 1_556 . . 119.363(3) ?
O1-1 C2-2b C3-2b 1_556 . . 148.609(3) ?
O1-1 C2-2b H1-1 1_556 . . 32.331(2) ?
C1-1 C2-2b C2-1 1_556 . 1_556 60.168(3) ?
C1-1 C2-2b C3-1 1_556 . 1_556 29.001(2) ?
C1-1 C2-2b Br1-2b 1_556 . . 157.334(2) ?
C1-1 C2-2b O2-2b 1_556 . . 113.314(3) ?
C1-1 C2-2b C1-2b 1_556 . . 91.590(3) ?
C1-1 C2-2b C3-2b 1_556 . . 120.885(3) ?
C1-1 C2-2b H1-1 1_556 . . 59.891(3) ?
C2-1 C2-2b C3-1 1_556 . 1_556 31.173(3) ?
C2-1 C2-2b Br1-2b 1_556 . . 97.177(3) ?
C2-1 C2-2b O2-2b 1_556 . . 173.222(2) ?
C2-1 C2-2b C1-2b 1_556 . . 31.423(3) ?
C2-1 C2-2b C3-2b 1_556 . . 60.760(3) ?
C2-1 C2-2b H1-1 1_556 . . 119.781(3) ?
C3-1 C2-2b Br1-2b 1_556 . . 128.335(3) ?
C3-1 C2-2b O2-2b 1_556 . . 142.306(3) ?
C3-1 C2-2b C1-2b 1_556 . . 62.591(3) ?
C3-1 C2-2b C3-2b 1_556 . . 91.892(3) ?
C3-1 C2-2b H1-1 1_556 . . 88.714(3) ?
Br1-2b C2-2b O2-2b . . . 89.352(3) ?
Br1-2b C2-2b C1-2b . . . 65.755(3) ?
Br1-2b C2-2b C3-2b . . . 36.449(3) ?
Br1-2b C2-2b H1-1 . . . 142.468(3) ?
O2-2b C2-2b C1-2b . . . 155.030(2) ?
O2-2b C2-2b C3-2b . . . 125.800(3) ?
O2-2b C2-2b H1-1 . . . 53.994(3) ?
C1-2b C2-2b C3-2b . . . 29.367(2) ?
C1-2b C2-2b H1-1 . . . 150.863(2) ?
C3-2b C2-2b H1-1 . . . 172.6721(14) ?
C1-1b C3-2 C2-1b 1_556 . 1_556 58.867(3) ?
C1-1b C3-2 C3-1b 1_556 . 1_556 29.655(3) ?
C1-1b C3-2 Br1-2 1_556 . . 151.360(3) ?
C1-1b C3-2 O1-2 1_556 . . 115.469(3) ?
C1-1b C3-2 O2-2 1_556 . . 59.174(3) ?
C1-1b C3-2 C1-2 1_556 . . 89.456(3) ?
C1-1b C3-2 C2-2 1_556 . . 31.176(3) ?
C2-1b C3-2 C3-1b 1_556 . 1_556 29.246(2) ?
C2-1b C3-2 Br1-2 1_556 . . 149.770(2) ?
C2-1b C3-2 O1-2 1_556 . . 56.603(3) ?
C2-1b C3-2 O2-2 1_556 . . 118.033(3) ?
C2-1b C3-2 C1-2 1_556 . . 30.590(3) ?
C2-1b C3-2 C2-2 1_556 . . 90.035(3) ?
C3-1b C3-2 Br1-2 1_556 . . 178.736(2) ?
C3-1b C3-2 O1-2 1_556 . . 85.825(3) ?
C3-1b C3-2 O2-2 1_556 . . 88.825(3) ?
C3-1b C3-2 C1-2 1_556 . . 59.829(3) ?
C3-1b C3-2 C2-2 1_556 . . 60.831(3) ?
Br1-2 C3-2 O1-2 . . . 93.170(3) ?
Br1-2 C3-2 O2-2 . . . 92.188(3) ?
Br1-2 C3-2 C1-2 . . . 119.180(3) ?
Br1-2 C3-2 C2-2 . . . 120.186(3) ?
O1-2 C3-2 O2-2 . . . 174.611(2) ?
O1-2 C3-2 C1-2 . . . 26.022(2) ?
O1-2 C3-2 C2-2 . . . 146.636(3) ?
O2-2 C3-2 C1-2 . . . 148.603(3) ?
O2-2 C3-2 C2-2 . . . 27.999(2) ?
C1-2 C3-2 C2-2 . . . 120.615(3) ?
C1-1 C3-2b C2-1 1_556 . 1_556 58.843(3) ?
C1-1 C3-2b C3-1 1_556 . 1_556 28.000(3) ?
C1-1 C3-2b H1-2b 1_556 . 1_556 102.767(3) ?
C1-1 C3-2b Br1-2b 1_556 . . 148.709(3) ?
C1-1 C3-2b O1-2b 1_556 . . 117.407(3) ?
C1-1 C3-2b O2-2b 1_556 . . 57.139(3) ?
C1-1 C3-2b C1-2b 1_556 . . 89.414(3) ?
C1-1 C3-2b C2-2b 1_556 . . 31.324(3) ?
C2-1 C3-2b C3-1 1_556 . 1_556 30.857(2) ?
C2-1 C3-2b H1-2b 1_556 . 1_556 43.989(3) ?
C2-1 C3-2b Br1-2b 1_556 . . 152.359(2) ?
C2-1 C3-2b O1-2b 1_556 . . 58.579(3) ?
C2-1 C3-2b O2-2b 1_556 . . 115.934(3) ?
C2-1 C3-2b C1-2b 1_556 . . 30.587(3) ?
C2-1 C3-2b C2-2b 1_556 . . 90.137(3) ?
C3-1 C3-2b H1-2b 1_556 . 1_556 74.831(3) ?
C3-1 C3-2b Br1-2b 1_556 . . 176.591(2) ?
C3-1 C3-2b O1-2b 1_556 . . 89.436(3) ?
C3-1 C3-2b O2-2b 1_556 . . 85.135(3) ?
C3-1 C3-2b C1-2b 1_556 . . 61.443(3) ?
C3-1 C3-2b C2-2b 1_556 . . 59.320(3) ?
H1-2b C3-2b Br1-2b 1_556 . . 108.370(3) ?
H1-2b C3-2b O1-2b 1_556 . . 14.679(2) ?
H1-2b C3-2b O2-2b 1_556 . . 159.373(2) ?
H1-2b C3-2b C1-2b 1_556 . . 13.431(2) ?
H1-2b C3-2b C2-2b 1_556 . . 133.920(3) ?
Br1-2b C3-2b O1-2b . . . 93.798(3) ?
Br1-2b C3-2b O2-2b . . . 91.572(3) ?
Br1-2b C3-2b C1-2b . . . 121.778(3) ?
Br1-2b C3-2b C2-2b . . . 117.386(3) ?
O1-2b C3-2b O2-2b . . . 173.561(2) ?
O1-2b C3-2b C1-2b . . . 27.995(3) ?
O1-2b C3-2b C2-2b . . . 148.598(2) ?
O2-2b C3-2b C1-2b . . . 146.378(3) ?
O2-2b C3-2b C2-2b . . . 25.815(2) ?
C1-2b C3-2b C2-2b . . . 120.662(3) ?
O1-1b H1-1b C8-1 1_556 . 1_455 89.524(3) ?
O1-1b H1-1b C9-1 1_556 . 1_455 114.041(3) ?
O1-1b H1-1b C1-1b 1_556 . 1_556 23.930(2) ?
O1-1b H1-1b O2-2 1_556 . . 81.099(3) ?
O1-1b H1-1b C8-2 1_556 . . 128.070(3) ?
O1-1b H1-1b C5-2 1_556 . . 115.342(2) ?
O1-1b H1-1b C5-2b 1_556 . . 128.314(2) ?
O1-1b H1-1b C9-2 1_556 . . 128.613(3) ?
O1-1b H1-1b N1-2 1_556 . . 133.664(2) ?
O1-1b H1-1b C2-2 1_556 . . 56.318(3) ?
O1-1b H1-1b C6-2 1_556 . 1_565 118.644(2) ?
C8-1 H1-1b C9-1 1_455 . 1_455 32.0814(19) ?
C8-1 H1-1b C1-1b 1_455 . 1_556 97.669(3) ?
C8-1 H1-1b O2-2 1_455 . . 101.763(2) ?
C8-1 H1-1b C8-2 1_455 . . 78.951(2) ?
C8-1 H1-1b C5-2 1_455 . . 135.974(2) ?
C8-1 H1-1b C5-2b 1_455 . . 69.587(2) ?
C8-1 H1-1b C9-2 1_455 . . 66.072(2) ?
C8-1 H1-1b N1-2 1_455 . . 97.476(3) ?
C8-1 H1-1b C2-2 1_455 . . 103.221(2) ?
C8-1 H1-1b C6-2 1_455 . 1_565 123.427(2) ?
C9-1 H1-1b C1-1b 1_455 . 1_556 128.220(3) ?
C9-1 H1-1b O2-2 1_455 . . 123.956(2) ?
C9-1 H1-1b C8-2 1_455 . . 47.794(2) ?
C9-1 H1-1b C5-2 1_455 . . 104.532(2) ?
C9-1 H1-1b C5-2b 1_455 . . 71.271(3) ?
C9-1 H1-1b C9-2 1_455 . . 34.464(2) ?
C9-1 H1-1b N1-2 1_455 . . 65.659(3) ?
C9-1 H1-1b C2-2 1_455 . . 133.608(2) ?
C9-1 H1-1b C6-2 1_455 . 1_565 92.407(2) ?
C1-1b H1-1b O2-2 1_556 . . 57.459(3) ?
C1-1b H1-1b C8-2 1_556 . . 151.797(2) ?
C1-1b H1-1b C5-2 1_556 . . 120.020(2) ?
C1-1b H1-1b C5-2b 1_556 . . 110.505(3) ?
C1-1b H1-1b C9-2 1_556 . . 151.780(2) ?
C1-1b H1-1b N1-2 1_556 . . 152.197(2) ?
C1-1b H1-1b C2-2 1_556 . . 32.479(3) ?
C1-1b H1-1b C6-2 1_556 . 1_565 128.466(2) ?
O2-2 H1-1b C8-2 . . . 150.745(2) ?
O2-2 H1-1b C5-2 . . . 116.9394(18) ?
O2-2 H1-1b C5-2b . . . 59.456(3) ?
O2-2 H1-1b C9-2 . . . 145.406(2) ?
O2-2 H1-1b N1-2 . . . 140.355(2) ?
O2-2 H1-1b C2-2 . . . 25.095(2) ?
O2-2 H1-1b C6-2 . . 1_565 128.7039(17) ?
C8-2 H1-1b C5-2 . . . 57.042(2) ?
C8-2 H1-1b C5-2b . . . 94.695(3) ?
C8-2 H1-1b C9-2 . . . 13.5153(17) ?
C8-2 H1-1b N1-2 . . . 19.1825(17) ?
C8-2 H1-1b C2-2 . . . 175.374(2) ?
C8-2 H1-1b C6-2 . . 1_565 44.6702(19) ?
C5-2 H1-1b C5-2b . . . 111.996(2) ?
C5-2 H1-1b C9-2 . . . 70.112(2) ?
C5-2 H1-1b N1-2 . . . 38.924(2) ?
C5-2 H1-1b C2-2 . . . 120.761(2) ?
C5-2 H1-1b C6-2 . . 1_565 12.7185(15) ?
C5-2b H1-1b C9-2 . . . 86.167(3) ?
C5-2b H1-1b N1-2 . . . 96.604(3) ?
C5-2b H1-1b C2-2 . . . 82.361(3) ?
C5-2b H1-1b C6-2 . . 1_565 112.150(2) ?
C9-2 H1-1b N1-2 . . . 31.4118(19) ?
C9-2 H1-1b C2-2 . . . 166.6183(19) ?
C9-2 H1-1b C6-2 . . 1_565 57.948(2) ?
N1-2 H1-1b C2-2 . . . 157.3824(18) ?
N1-2 H1-1b C6-2 . . 1_565 27.3629(18) ?
C2-2 H1-1b C6-2 . . 1_565 133.3519(19) ?
O1-1 H1-1 C7-1 1_556 . 1_455 86.629(3) ?
O1-1 H1-1 C8-1 1_556 . 1_455 90.724(3) ?
O1-1 H1-1 C8-1b 1_556 . 1_445 104.243(3) ?
O1-1 H1-1 C9-1b 1_556 . 1_445 128.061(3) ?
O1-1 H1-1 C1-1 1_556 . 1_556 24.193(2) ?
O1-1 H1-1 O2-2b 1_556 . . 81.364(3) ?
O1-1 H1-1 C8-2b 1_556 . . 161.862(2) ?
O1-1 H1-1 C5-2b 1_556 . . 132.841(2) ?
O1-1 H1-1 C9-2b 1_556 . . 156.901(2) ?
O1-1 H1-1 N1-2b 1_556 . . 169.0384(18) ?
O1-1 H1-1 C2-2b 1_556 . . 56.338(3) ?
O1-1 H1-1 C6-2b 1_556 . . 140.7025(19) ?
C7-1 H1-1 C8-1 1_455 . 1_455 23.8316(14) ?
C7-1 H1-1 C8-1b 1_455 . 1_445 89.953(2) ?
C7-1 H1-1 C9-1b 1_455 . 1_445 75.754(3) ?
C7-1 H1-1 C1-1 1_455 . 1_556 110.822(3) ?
C7-1 H1-1 O2-2b 1_455 . . 162.4502(14) ?
C7-1 H1-1 C8-2b 1_455 . . 75.401(3) ?
C7-1 H1-1 C5-2b 1_455 . . 94.6199(19) ?
C7-1 H1-1 C9-2b 1_455 . . 76.685(3) ?
C7-1 H1-1 N1-2b 1_455 . . 87.437(3) ?
C7-1 H1-1 C2-2b 1_455 . . 142.438(2) ?
C7-1 H1-1 C6-2b 1_455 . . 88.129(2) ?
C8-1 H1-1 C8-1b 1_455 . 1_445 111.659(2) ?
C8-1 H1-1 C9-1b 1_455 . 1_445 91.472(3) ?
C8-1 H1-1 C1-1 1_455 . 1_556 112.816(3) ?
C8-1 H1-1 O2-2b 1_455 . . 166.766(2) ?
C8-1 H1-1 C8-2b 1_455 . . 73.846(3) ?
C8-1 H1-1 C5-2b 1_455 . . 74.7454(19) ?
C8-1 H1-1 C9-2b 1_455 . . 80.479(3) ?
C8-1 H1-1 N1-2b 1_455 . . 80.194(3) ?
C8-1 H1-1 C2-2b 1_455 . . 143.474(3) ?
C8-1 H1-1 C6-2b 1_455 . . 70.606(2) ?
C8-1b H1-1 C9-1b 1_445 . 1_445 29.7567(19) ?
C8-1b H1-1 C1-1 1_445 . 1_556 103.278(3) ?
C8-1b H1-1 O2-2b 1_445 . . 80.726(2) ?
C8-1b H1-1 C8-2b 1_445 . . 73.793(3) ?
C8-1b H1-1 C5-2b 1_445 . . 122.878(3) ?
C8-1b H1-1 C9-2b 1_445 . . 60.523(2) ?
C8-1b H1-1 N1-2b 1_445 . . 84.953(3) ?
C8-1b H1-1 C2-2b 1_445 . . 93.188(3) ?
C8-1b H1-1 C6-2b 1_445 . . 114.677(3) ?
C9-1b H1-1 C1-1 1_445 . 1_556 132.647(2) ?
C9-1b H1-1 O2-2b 1_445 . . 101.760(3) ?
C9-1b H1-1 C8-2b 1_445 . . 45.262(2) ?
C9-1b H1-1 C5-2b 1_445 . . 97.484(3) ?
C9-1b H1-1 C9-2b 1_445 . . 32.237(2) ?
C9-1b H1-1 N1-2b 1_445 . . 58.892(3) ?
C9-1b H1-1 C2-2b 1_445 . . 120.311(3) ?
C9-1b H1-1 C6-2b 1_445 . . 87.855(3) ?
C1-1 H1-1 O2-2b 1_556 . . 57.843(3) ?
C1-1 H1-1 C8-2b 1_556 . . 173.323(2) ?
C1-1 H1-1 C5-2b 1_556 . . 127.183(2) ?
C1-1 H1-1 C9-2b 1_556 . . 162.8447(19) ?
C1-1 H1-1 N1-2b 1_556 . . 159.677(2) ?
C1-1 H1-1 C2-2b 1_556 . . 32.380(2) ?
C1-1 H1-1 C6-2b 1_556 . . 137.616(2) ?
O2-2b H1-1 C8-2b . . . 115.523(3) ?
O2-2b H1-1 C5-2b . . . 102.9292(19) ?
O2-2b H1-1 C9-2b . . . 110.702(3) ?
O2-2b H1-1 N1-2b . . . 106.350(3) ?
O2-2b H1-1 C2-2b . . . 25.667(2) ?
O2-2b H1-1 C6-2b . . . 109.252(2) ?
C8-2b H1-1 C5-2b . . . 52.915(2) ?
C8-2b H1-1 C9-2b . . . 13.2708(18) ?
C8-2b H1-1 N1-2b . . . 16.679(2) ?
C8-2b H1-1 C2-2b . . . 141.054(3) ?
C8-2b H1-1 C6-2b . . . 42.840(2) ?
C5-2b H1-1 C9-2b . . . 65.392(2) ?
C5-2b H1-1 N1-2b . . . 38.686(2) ?
C5-2b H1-1 C2-2b . . . 114.450(2) ?
C5-2b H1-1 C6-2b . . . 10.5329(17) ?
C9-2b H1-1 N1-2b . . . 27.239(2) ?
C9-2b H1-1 C2-2b . . . 136.003(3) ?
C9-2b H1-1 C6-2b . . . 55.625(2) ?
N1-2b H1-1 C2-2b . . . 130.125(3) ?
N1-2b H1-1 C6-2b . . . 29.7277(19) ?
C2-2b H1-1 C6-2b . . . 123.661(2) ?
C7-2 C4-2 C5-2 . . 1_545 58.432(2) ?
C7-2 C4-2 C6-2 . . . 28.5663(17) ?
C5-2 C4-2 C6-2 1_545 . . 29.8654(18) ?
O1-1 C4-2b C7-2b 1_456 . . 138.865(2) ?
O1-1 C4-2b C5-2b 1_456 . . 156.3148(16) ?
O1-1 C4-2b N1-2 1_456 . . 111.7228(18) ?
O1-1 C4-2b C6-2b 1_456 . . 165.4011(18) ?
C7-2b C4-2b C5-2b . . . 58.455(2) ?
C7-2b C4-2b N1-2 . . . 92.040(3) ?
C7-2b C4-2b C6-2b . . . 29.676(2) ?
C5-2b C4-2b N1-2 . . . 77.7920(19) ?
C5-2b C4-2b C6-2b . . . 29.021(2) ?
N1-2 C4-2b C6-2b . . . 81.438(2) ?
C7-2 C6-2 C8-2 . . 1_545 29.8028(18) ?
C7-2 C6-2 C5-2 . . 1_545 115.372(2) ?
C7-2 C6-2 C9-2 . . 1_545 58.017(2) ?
C7-2 C6-2 N1-2 . . 1_545 86.163(2) ?
C7-2 C6-2 H1-1b . . 1_545 97.191(2) ?
C7-2 C6-2 C4-2 . . . 124.235(2) ?
C8-2 C6-2 C5-2 1_545 . 1_545 85.588(3) ?
C8-2 C6-2 C9-2 1_545 . 1_545 28.2261(17) ?
C8-2 C6-2 N1-2 1_545 . 1_545 56.396(2) ?
C8-2 C6-2 H1-1b 1_545 . 1_545 67.565(2) ?
C8-2 C6-2 C4-2 1_545 . . 154.0050(17) ?
C5-2 C6-2 C9-2 1_545 . 1_545 57.362(2) ?
C5-2 C6-2 N1-2 1_545 . 1_545 29.2133(18) ?
C5-2 C6-2 H1-1b 1_545 . 1_545 18.5787(16) ?
C5-2 C6-2 C4-2 1_545 . . 120.392(2) ?
C9-2 C6-2 N1-2 1_545 . 1_545 28.1763(18) ?
C9-2 C6-2 H1-1b 1_545 . 1_545 39.454(2) ?
C9-2 C6-2 C4-2 1_545 . . 177.6588(14) ?
N1-2 C6-2 H1-1b 1_545 . 1_545 11.5739(17) ?
N1-2 C6-2 C4-2 1_545 . . 149.5964(19) ?
H1-1b C6-2 C4-2 1_545 . . 138.388(2) ?
C7-2b C6-2b C8-2b . . . 29.9137(19) ?
C7-2b C6-2b C5-2b . . . 114.958(3) ?
C7-2b C6-2b C9-2b . . . 58.127(2) ?
C7-2b C6-2b N1-2b . . . 86.352(2) ?
C7-2b C6-2b H1-1 . . . 99.996(3) ?
C7-2b C6-2b C4-2b . . . 122.288(2) ?
C8-2b C6-2b C5-2b . . . 85.127(3) ?
C8-2b C6-2b C9-2b . . . 28.2978(19) ?
C8-2b C6-2b N1-2b . . . 56.508(2) ?
C8-2b C6-2b H1-1 . . . 70.085(3) ?
C8-2b C6-2b C4-2b . . . 152.028(2) ?
C5-2b C6-2b C9-2b . . . 56.844(2) ?
C5-2b C6-2b N1-2b . . . 28.6194(19) ?
C5-2b C6-2b H1-1 . . . 15.7989(17) ?
C5-2b C6-2b C4-2b . . . 122.073(2) ?
C9-2b C6-2b N1-2b . . . 28.227(2) ?
C9-2b C6-2b H1-1 . . . 42.047(2) ?
C9-2b C6-2b C4-2b . . . 173.2206(13) ?
N1-2b C6-2b H1-1 . . . 14.3386(18) ?
N1-2b C6-2b C4-2b . . . 150.3037(19) ?
H1-1 C6-2b C4-2b . . . 137.549(2) ?

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
N1-1 C9-1 C9-2 N1-2 . . . . 168.90 ?
N1-2 C9-2 C9-1 N1-1 . . . . 168.90 ?
N1-1 C9-1 C9-2 C8-2 . . . . -38.09 ?
N1-2 C9-2 C9-1 C8-1 . . . . 1.67 ?

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


























O2-1 H1-2b N1-1 . . . 2.02 1.59 2.8719 104.87 ?
O2-1 H1-2b O1-2b . . 1_554 2.02 1.13 2.6718 113.32 ?
N1-1 H1-2b O2-1 . . . 1.59 2.02 2.8719 104.87 ?
N1-1 H1-2b O1-2b . . 1_554 1.59 1.13 2.5689 140.90 ?
O1-2b H1-2b O2-1 1_554 . . 1.13 2.02 2.6718 113.32 ?
O1-2b H1-2b N1-1 1_554 . . 1.13 1.59 2.5689 140.90 ?
O2-1b H1-2 N1-1b . . . 1.20 1.48 2.5140 138.87 ?
O2-1b H1-2 O1-2 . . 1_554 1.20 2.08 2.6579 105.16 ?
N1-1b H1-2 O2-1b . . . 1.48 1.20 2.5140 138.87 ?
N1-1b H1-2 O1-2 . . 1_554 1.48 2.08 2.9480 110.57 ?
O1-2 H1-2 O2-1b 1_554 . . 2.08 1.20 2.6579 105.16 ?
O1-2 H1-2 N1-1b 1_554 . . 2.08 1.48 2.9480 110.57 ?
O1-1b H1-1b O2-2 1_556 . . 2.29 1.75 2.6568 81.10 ?
O1-1b H1-1b N1-2 1_556 . . 2.29 1.05 3.1033 133.66 ?
O2-2 H1-1b O1-1b . . 1_556 1.75 2.29 2.6568 81.10 ?
O2-2 H1-1b N1-2 . . . 1.75 1.05 2.6463 140.36 ?
N1-2 H1-1b O1-1b . . 1_556 1.05 2.29 3.1033 133.66 ?
N1-2 H1-1b O2-2 . . . 1.05 1.75 2.6463 140.36 ?
O1-1 H1-1 O2-2b 1_556 . . 1.55 2.39 2.6445 81.36 ?
O1-1 H1-1 N1-2b 1_556 . . 1.55 1.20 2.7416 169.04 ?
O2-2b H1-1 O1-1 . . 1_556 2.39 1.55 2.6445 81.36 ?
O2-2b H1-1 N1-2b . . . 2.39 1.20 2.9586 106.35 ?
N1-2b H1-1 O1-1 . . 1_556 1.20 1.55 2.7416 169.04 ?
N1-2b H1-1 O2-2b . . . 1.20 2.39 2.9586 106.35 ?




# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
commands
maxsc  8
end
   80    0    0    1    0
 12.73604 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.500000                                          00
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 11.46913 0.000000 0.000000 0.000000 0.000000 0.000000      100000
Br1-1     3  3     1.000000 0.254454 0.575935 0.432672
 0.027847 0.021329 0.025296 0.008934 0.011628 0.007991      0000000000
 0.001400 0.000516 0.000720 0.000450 0.000396 0.000400      000000
 0.000211 0.000276 0.000256 0.000240                        0000
Br1-1b    3  3     1.000000 0.276818 1.080831 0.448422
 0.024382 0.020272 0.021831 0.006885 0.007452 0.006590      0000000000
-0.001160-0.000408-0.000584 0.000100-0.000088-0.000376      000000
-0.000127 0.000030-0.000060-0.000352                        0000
O1-1      5  2     1.000000-0.123860 0.293285 0.280158
 0.024192 0.026675 0.019677 0.010474 0.005040 0.009222      0000000000
O1-1b     5  2     1.000000-0.100450 0.806233 0.288314
 0.025376 0.027478 0.017153 0.009175 0.002811 0.009251      0000000000
O2-1      5  2     1.000000 0.320374 0.460356 0.658064
 0.023688 0.024755 0.021212 0.006191 0.001431 0.001789      0000000000
O2-1b     5  2     1.000000 0.328610 0.949313 0.668104
 0.019351 0.020659 0.020123 0.006968 0.000982 0.003542      0000000000
C7-1      1  2     1.000000 0.787592 0.402213 1.003340
 0.017328 0.027634 0.023415 0.007534 0.004259 0.004006      0000000000
C7-1b     1  2     1.000000 0.762914 0.872231 1.007944
 0.020860 0.023987 0.020667 0.009627 0.004608 0.007953      0000000000
C8-1      1  2     1.000000 0.708014 0.481321 1.051484
 0.026080 0.025752 0.020519 0.014170 0.004308 0.000104      0000000000
C8-1b     1  2     1.000000 0.679742 0.948289 1.056996
 0.023230 0.026443 0.015989 0.012923 0.005739 0.004478      0000000000
C5-1      1  2     1.000000 0.555648 0.310772 0.816550
 0.023576 0.018938 0.019999 0.009971 0.007369 0.004213      0000000000
C5-1b     1  2     1.000000 0.563830 0.821167 0.814592
 0.019787 0.018150 0.019801 0.008381 0.007885 0.004905      0000000000
C9-1      1  2     1.000000 0.536022 0.452478 0.976242
 0.018311 0.017478 0.015841 0.007305 0.004308 0.001780      0000000000
C9-1b     1  2     1.000000 0.545176 0.964445 0.974806
 0.018837 0.019344 0.014578 0.009405 0.003660 0.002850      0000000000
N1-1      4  2     1.000000 0.461344 0.362199 0.859202
 0.018423 0.022897 0.013192 0.008787 0.000565 0.000881      0000000000
N1-1b     4  2     1.000000 0.492086 0.901741 0.852764
 0.014633 0.022680 0.012227 0.007032 0.001630 0.002509      0000000000
C1-1      1  2     1.000000-0.055660 0.280678 0.383508
 0.023006 0.020503 0.018959 0.010276 0.006470 0.004374      0000000000
C1-1b     1  2     1.000000-0.047706 0.787681 0.385596
 0.020122 0.019778 0.014875 0.008456 0.002894 0.002102      0000000000
C2-1      1  2     1.000000 0.178728 0.365681 0.585668
 0.022057 0.019456 0.020148 0.011110 0.009432 0.005889      0000000000
C2-1b     1  2     1.000000 0.178780 0.859791 0.589100
 0.019977 0.018385 0.017796 0.009895 0.006920 0.005255      0000000000
C3-1      1  2     1.000000 0.107110 0.389341 0.466464
 0.024370 0.018464 0.018959 0.009264 0.007019 0.003550      0000000000
C3-1b     1  2     1.000000 0.121118 0.894997 0.479100
 0.021073 0.018070 0.014752 0.007165 0.003494 0.002235      0000000000
H7-1      2  1     1.000000 0.898404 1.408552 1.060196
 0.028605 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H7-1b     2  1     1.000000 0.870010 0.875137 1.065318
 0.028605 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H8-1      2  1     1.000000 0.775538 0.558837 1.135708
 0.028059 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H8-1b     2  1     1.000000 0.717464 0.985842 1.144920
 0.028059 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5-1      2  1     1.000000 0.503258 0.255873 0.734100
 0.024283 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5-1b     2  1     1.000000 0.519928 0.778481 0.729850
 0.024283 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1-2b     2  1     1.000000 0.270738 0.305639 0.759884
 0.028708 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1-2      2  1     1.000000 0.346160 0.899196 0.755190
 0.028708 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C4-1      1  2     1.000000 0.812746 1.258829 0.827198
 0.033414 0.023749 0.035048 0.013655 0.013357 0.003172      0000000000
C4-1b     1  2     1.000000 0.785338 0.724959 0.831408
 0.030070 0.043530 0.026038 0.021818 0.012575 0.008218      0000000000
C6-1      1  2     1.000000 0.727348 1.322462 0.881982
 0.027142 0.018529 0.027647 0.010022 0.014338 0.006789      0000000000
C6-1b     1  2     1.000000 0.707372 0.798088 0.884560
 0.021565 0.019725 0.019232 0.009316 0.008633 0.005406      0000000000
H6a-1     2  1     1.000000 0.724640 1.188400 0.747216
 0.079354 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6a-1b    2  1     1.000000 0.817314 0.669431 0.874280
 0.079354 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6b-1     2  1     1.000000-1.086512 0.322564 0.830788
 0.079092 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6b-1b    2  1     1.000000 0.719304 0.681442 0.748426
 0.079092 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6c-1     2  1     1.000000 0.818950 1.172033 0.872336
 0.079272 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6c-1b    2  1     1.000000-1.091218-0.182643 0.829168
 0.079272 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
Br1-2     3  3     1.000000-0.276730 0.419188 1.551640
 0.024415 0.020275 0.021855 0.006898 0.007485 0.006599      0000000000
 0.001152 0.000408 0.000584-0.000098 0.000092 0.000376      000000
 0.000128-0.000026 0.000064 0.000352                        0000
Br1-2b    3  3     1.000000-0.254542-0.075954 1.567266
 0.027813 0.021310 0.025271 0.008908 0.011594 0.007972      0000000000
-0.001400-0.000520-0.000720-0.000454-0.000400-0.000400      000000
-0.000214-0.000280-0.000260-0.000240                        0000
O1-2      5  2     1.000000 0.106948 0.689473 1.713636
 0.025342 0.027464 0.017177 0.009188 0.002827 0.009240      0000000000
O1-2b     5  2     1.000000 0.129670 0.202040 1.721552
 0.024214 0.026686 0.019628 0.010455 0.005007 0.009222      0000000000
O2-2      5  2     1.000000-0.325588 0.542368 1.327280
 0.019708 0.020985 0.020222 0.006917 0.001031 0.003408      0000000000
O2-2b     5  2     1.000000-0.318638 0.033051 1.335752
 0.023331 0.024422 0.021113 0.006236 0.001381 0.001913      0000000000
C7-2      1  2     1.000000-0.766350-0.369013 0.986820
 0.021765 0.023031 0.019925 0.010168 0.004674 0.008975      0000000000
C7-2b     1  2     1.000000-0.803962 0.085291 0.993836
 0.016411 0.028594 0.024132 0.006994 0.004175 0.002973      0000000000
C8-2      1  2     1.000000-0.685968 0.547100 0.941314
 0.023465 0.026385 0.016385 0.013032 0.005605 0.004100      0000000000
C8-2b     1  2     1.000000-0.709328 0.019807 0.945868
 0.025823 0.025816 0.020123 0.014062 0.004425 0.000483      0000000000
C5-2      1  2     1.000000-0.582020 0.667580 1.187744
 0.015404 0.017232 0.019553 0.006541 0.008467 0.005709      0000000000
C5-2b     1  2     1.000000-0.554912 0.202018 1.181258
 0.027959 0.019859 0.020247 0.011817 0.006787 0.003418      0000000000
C9-2      1  2     1.000000-0.559650 0.531441 1.018356
 0.018724 0.018986 0.014826 0.008997 0.003776 0.002641      0000000000
C9-2b     1  2     1.000000-0.553966 0.038869 1.017466
 0.018401 0.017830 0.015593 0.007700 0.004175 0.001979      0000000000
N1-2      4  2     1.000000-0.505748 0.592707 1.136702
 0.014723 0.022680 0.012252 0.007070 0.001597 0.002462      0000000000
N1-2b     4  2     1.000000-0.476670 0.130109 1.130612
 0.018311 0.022887 0.013168 0.008730 0.000582 0.000918      0000000000
C1-2      1  2     1.000000 0.051848 0.710619 1.611232
 0.019955 0.019738 0.014653 0.008355 0.002695 0.001979      0000000000
C1-2b     1  2     1.000000 0.060662 0.218380 1.613546
 0.023140 0.020539 0.019157 0.010364 0.006636 0.004478      0000000000
C2-2      1  2     1.000000-0.169268 0.635582 1.416354
 0.020078 0.018436 0.017895 0.009953 0.007036 0.005284      0000000000
C2-2b     1  2     1.000000-0.169222 0.130264 1.419454
 0.021945 0.019395 0.020024 0.011041 0.009299 0.005852      0000000000
C3-2      1  2     1.000000-0.121104 0.605008 1.520912
 0.021073 0.018070 0.014752 0.007165 0.003494 0.002235      0000000000
C3-2b     1  2     1.000000-0.107124 0.110654 1.533524
 0.024370 0.018464 0.018959 0.009264 0.007019 0.003550      0000000000
H7-2      2  1     1.000000-0.847816-0.348419 0.930652
 0.028605 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H7-2b     2  1     1.000000-0.920598 0.064730 0.943834
 0.028605 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H8-2      2  1     1.000000-0.729386 0.498829 0.856908
 0.028059 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H8-2b     2  1     1.000000-0.763616-0.043508 0.862464
 0.028059 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5-2      2  1     1.000000-0.535572 0.703109 1.273116
 0.024283 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H5-2b     2  1     1.000000-0.487614 0.262537 1.262934
 0.024283 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1-1b     2  1     1.000000-0.389974 0.604418 1.199494
 0.028708 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1-1      2  1     1.000000-0.322558 0.188044 1.195298
 0.028708 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C4-2      1  2     1.000000-0.788866-0.229310 1.169146
 0.030250 0.040713 0.027103 0.020712 0.012642 0.007433      0000000000
C4-2b     1  2     1.000000-0.809218 0.245522 1.172248
 0.033246 0.026569 0.034008 0.014768 0.013307 0.003966      0000000000
C6-2      1  2     1.000000-0.714920-0.307837 1.116238
 0.026003 0.013934 0.025073 0.009106 0.011578 0.006249      0000000000
C6-2b     1  2     1.000000-0.719800 0.187287 1.117220
 0.022705 0.024332 0.021781 0.010238 0.011377 0.005946      0000000000
H6a-2     2  1     1.000000-0.814912-0.169932 1.129024
 0.079354 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6a-2b    2  1     1.000000-0.727042 0.312101 1.249480
 0.079354 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6b-2     2  1     1.000000-0.724354-0.185115 1.249434
 0.079092 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6b-2b    2  1     1.000000 1.091562 1.181109 1.171352
 0.079092 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6c-2     2  1     1.000000 1.093558 0.686424 1.169712
 0.079272 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H6c-2b    2  1     1.000000-0.821290 0.324186 1.128784
 0.079272 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
----------------------------   s.u. block   ----------------------------
 0.011103 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000
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 0.366501 0.000000 0.000000 0.000000 0.000000 0.000000
Br1-1              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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Br1-1b             0.000000 0.000000 0.000000 0.000000
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O1-1               0.000000 0.000000 0.000000 0.000000
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O1-1b              0.000000 0.000000 0.000000 0.000000
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O2-1               0.000000 0.000000 0.000000 0.000000
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O2-1b              0.000000 0.000000 0.000000 0.000000
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C7-1               0.000000 0.000000 0.000000 0.000000
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C7-1b              0.000000 0.000000 0.000000 0.000000
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C8-1               0.000000 0.000000 0.000000 0.000000
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C8-1b              0.000000 0.000000 0.000000 0.000000
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C5-1               0.000000 0.000000 0.000000 0.000000
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C5-1b              0.000000 0.000000 0.000000 0.000000
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C9-1               0.000000 0.000000 0.000000 0.000000
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C9-1b              0.000000 0.000000 0.000000 0.000000
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N1-1               0.000000 0.000000 0.000000 0.000000
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N1-1b              0.000000 0.000000 0.000000 0.000000
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C1-1               0.000000 0.000000 0.000000 0.000000
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C1-1b              0.000000 0.000000 0.000000 0.000000
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C2-1               0.000000 0.000000 0.000000 0.000000
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C2-1b              0.000000 0.000000 0.000000 0.000000
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C3-1               0.000000 0.000000 0.000000 0.000000
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C3-1b              0.000000 0.000000 0.000000 0.000000
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H7-1               0.000000 0.000000 0.000000 0.000000
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H7-1b              0.000000 0.000000 0.000000 0.000000
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H8-1               0.000000 0.000000 0.000000 0.000000
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H8-1b              0.000000 0.000000 0.000000 0.000000
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H5-1               0.000000 0.000000 0.000000 0.000000
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H5-1b              0.000000 0.000000 0.000000 0.000000
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H1-2b              0.000000 0.000000 0.000000 0.000000
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H1-2               0.000000 0.000000 0.000000 0.000000
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C4-1               0.000000 0.000000 0.000000 0.000000
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C4-1b              0.000000 0.000000 0.000000 0.000000
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C6-1               0.000000 0.000000 0.000000 0.000000
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C6-1b              0.000000 0.000000 0.000000 0.000000
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H6a-1              0.000000 0.000000 0.000000 0.000000
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H6a-1b             0.000000 0.000000 0.000000 0.000000
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H6b-1              0.000000 0.000000 0.000000 0.000000
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H6b-1b             0.000000 0.000000 0.000000 0.000000
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H6c-1              0.000000 0.000000 0.000000 0.000000
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H6c-1b             0.000000 0.000000 0.000000 0.000000
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Br1-2              0.000000 0.000000 0.000000 0.000000
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Br1-2b             0.000000 0.000000 0.000000 0.000000
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O1-2               0.000000 0.000000 0.000000 0.000000
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O1-2b              0.000000 0.000000 0.000000 0.000000
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O2-2               0.000000 0.000000 0.000000 0.000000
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O2-2b              0.000000 0.000000 0.000000 0.000000
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C7-2               0.000000 0.000000 0.000000 0.000000
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C7-2b              0.000000 0.000000 0.000000 0.000000
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C8-2               0.000000 0.000000 0.000000 0.000000
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C8-2b              0.000000 0.000000 0.000000 0.000000
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C5-2               0.000000 0.000000 0.000000 0.000000
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C5-2b              0.000000 0.000000 0.000000 0.000000
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C9-2               0.000000 0.000000 0.000000 0.000000
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C9-2b              0.000000 0.000000 0.000000 0.000000
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N1-2               0.000000 0.000000 0.000000 0.000000
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N1-2b              0.000000 0.000000 0.000000 0.000000
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C1-2               0.000000 0.000000 0.000000 0.000000
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C1-2b              0.000000 0.000000 0.000000 0.000000
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C2-2               0.000000 0.000000 0.000000 0.000000
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C2-2b              0.000000 0.000000 0.000000 0.000000
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C3-2               0.000000 0.000000 0.000000 0.000000
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C3-2b              0.000000 0.000000 0.000000 0.000000
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H7-2               0.000000 0.000000 0.000000 0.000000
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H7-2b              0.000000 0.000000 0.000000 0.000000
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H8-2               0.000000 0.000000 0.000000 0.000000
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H8-2b              0.000000 0.000000 0.000000 0.000000
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H5-2               0.000000 0.000000 0.000000 0.000000
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H5-2b              0.000000 0.000000 0.000000 0.000000
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H1-1b              0.000000 0.000000 0.000000 0.000000
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H1-1               0.000000 0.000000 0.000000 0.000000
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C4-2               0.000000 0.000000 0.000000 0.000000
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C4-2b              0.000000 0.000000 0.000000 0.000000
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C6-2               0.000000 0.000000 0.000000 0.000000
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C6-2b              0.000000 0.000000 0.000000 0.000000
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H6a-2              0.000000 0.000000 0.000000 0.000000
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H6a-2b             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6b-2              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6b-2b             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6c-2              0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H6c-2b             0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.733740 0.423027 0.557736      000  0  0  0
     1.48     0.41
max2      1  1     1.000000 0.267265 0.075368 0.442099      000  0  0  0
     1.58     0.40
max3      1  1     1.000000 0.287628 0.161964 0.109461      000  0  0  0
     1.58     0.36
max4      1  1     1.000000 0.708844 0.335285 0.888769      000  0  0  0
     1.54     0.35
max5      1  1     1.000000 0.705824 0.830901 0.890688      000  0  0  0
     1.65     0.32
max6      1  1     1.000000 0.351530 0.765250 0.516987      000  0  0  0
     0.51     0.32
max7      1  1     1.000000 0.292938 0.670563 0.106008      000  0  0  0
     1.55     0.32
max8      1  1     1.000000 0.521552 0.116796 0.141640      000  0  0  0
     0.56     0.31
max9      1  1     1.000000 0.802267 0.710649 0.822356      000  0  0  0
     1.58     0.31
max10     1  1     1.000000 0.738391 0.921602 0.561493      000  0  0  0
     1.44     0.31
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.271670 0.083594 0.379394      000  0  0  0
     0.96     0.44
min2      1  1     1.000000 0.726694 0.411948 0.620081      000  0  0  0
     0.90     0.42
min3      1  1     1.000000 0.282813 0.594617 0.384125      000  0  0  0
     0.82     0.39
min4      1  1     1.000000 0.697323 0.902311 0.607192      000  0  0  0
     0.71     0.37
min5      1  1     1.000000 0.426518 0.482136 0.683283      000  0  0  0
     0.55     0.34
min6      1  1     1.000000 0.259708 0.571841 0.502040      000  0  0  0
     0.75     0.31
min7      1  1     1.000000 0.800138 0.279870 0.833140      000  0  0  0
     1.44     0.31
min8      1  1     1.000000 0.754439 0.934849 0.501879      000  0  0  0
     0.72     0.31
min9      1  1     1.000000 0.398461 0.422385 0.668108      000  0  0  0
     0.53     0.30
min10     1  1     1.000000 0.585250 0.758919 0.845925      000  0  0  0
     0.48     0.30
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 8.783 9.753 11.8506 97.1059 104.5443 115.8667
esdcell 0.0001 0.0001 0.0003 0.0024 0.0022 0.002
spgroup P1 1 1
lattice P
symmetry x y z
unitsnumb 1
atlist C18 H14 Br2 N2 O4
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Br atradius 1.14 color 126049002
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
twin 2
    -1.0000     0.0000     0.0000
     0.0000    -1.0000     0.0000
     0.0000     0.0000    -1.0000
roundmethod 1
end
*******************************************************************************
contour
end contour
  x4lim 0 2 0.02
  drawatom O2 Default 2
  drawatom N1 Default 2
  drawatom C2 Default 2
  drawatom H1 Default 2
  plane Plane#1
    pntplane 1 C3
    pntplane 1 C1
    pntplane 1 C2
    dltplane 0.1
    scpplane 12 12 0
    shfplane 5 5 0
    drawatom N1 Blue 2
    drawatom O1 Default 2
    drawatom O2 Default 2
    drawatom C2 Default 2
    drawatom C3 Default 2
    drawatom Br1 Orange 2
    drawatom C1 Default 2
    drawatom N1#s2t1,1,1 Blue 2
    drawatom C2#s2t1,1,1 Default 2
    drawatom O2#s2t1,1,1 Default 2
    drawatom C3#s2t1,1,1 Default 2
    drawatom C1#s2t1,1,1 Default 2
    drawatom O1#s2t1,1,1 Default 2
    drawatom Br1#s2t1,1,1 Orange 2
    drawatom C9#s2t1,1,1 Default 2
    drawatom H1 Magenta 2
    drawatom H1 Default 2
    drawatom H1#s2t1,1,1 Default 2
    drawatom C9 Default 2
    drawatom C8#s2t1,1,1 Default 2
  endplane
  plane Plane#2
  pntplane 1
  pntplane 1 O1
  pntplane 1 N1
  dltplane 0.1
  scpplane 6 6 0
  shfplane 4 2 0
  drawatom H1#s2t1,1,1 Default 2
  drawatom O2 Default 2
  drawatom N1 Default 2
  drawatom C2 Default 2
  drawatom C1#s2t1,1,1 Default 2
  drawatom C9 Default 2
  drawatom O1#s2t1,1,1 Default 2
  drawatom C3#s2t1,1,1 Default 2
  drawatom C5 Default 2
  drawatom C6 Default 2
  drawatom C8 Default 2
  drawatom C7 Default 2
  endplane
  plane Plane#3
    pntplane 1 Br1
    pntplane 1 C3
    pntplane 1 C2
    dltplane 0.1
    scpplane 12 12 0
    shfplane 6 6 0
    drawatom Br1 Default 2
    drawatom C3 Default 2
    drawatom C2 Default 2
    drawatom C1 Default 2
    drawatom O2 Default 2
    drawatom O1 Default 2
    drawatom Br1#s2t2,0,1 Default 2
    drawatom C4#s2t1,0,1 Default 2
    drawatom C2#s2t1,1,1 Default 2
    drawatom C1#s2t1,1,1 Default 2
    drawatom C3#s2t1,1,1 Default 2
    drawatom O2#s2t2,0,1 Default 2
    drawatom C4#t1,0,0 Default 2
    drawatom O1#s2t1,1,1 Default 2
    drawatom O2#s2t1,1,1 Default 2
    drawatom C6#t1,0,0 Default 2
    drawatom C7#t1,0,-1 Default 2
    drawatom C3#s2t2,0,1 Default 2
    drawatom N1 Default 2
    drawatom C2#s2t2,0,1 Default 2
    drawatom N1#s2t1,1,1 Default 2
    drawatom C1#s2t2,0,1 Default 2
    drawatom C9 Default 2
    drawatom C9#s2t1,1,1 Default 2
    drawatom O1#s2t2,0,1 Default 2
  endplane
end contour
dist
  angles 1 each 0 lsttype 1 dmax 3.5 dhmax 2.5 hamax 2.8 dhamin 75 expdmax 15
  selfirst Br1-1 Br1-1b O1-1 O1-1b O2-1 O2-1b C7-1 C7-1b C8-1 C8-1b C5-1
  selfirst C5-1b C9-1 C9-1b N1-1 N1-1b C1-1 C1-1b C2-1 C2-1b C3-1 C3-1b
  selfirst H1-2b H1-2 C4-1 C4-1b C6-1 C6-1b Br1-2 Br1-2b O1-2 O1-2b O2-2
  selfirst O2-2b C7-2 C7-2b C8-2 C8-2b C5-2 C5-2b C9-2 C9-2b N1-2 N1-2b
  selfirst C1-2 C1-2b C2-2 C2-2b C3-2 C3-2b H1-1b H1-1 C4-2 C4-2b C6-2 C6-2b
  selsecnd Br1-1 Br1-1b O1-1 O1-1b O2-1 O2-1b C7-1 C7-1b C8-1 C8-1b C5-1
  selsecnd C5-1b C9-1 C9-1b N1-1 N1-1b C1-1 C1-1b C2-1 C2-1b C3-1 C3-1b
  selsecnd H1-2b H1-2 C4-1 C4-1b C6-1 C6-1b Br1-2 Br1-2b O1-2 O1-2b O2-2
  selsecnd O2-2b C7-2 C7-2b C8-2 C8-2b C5-2 C5-2b C9-2 C9-2b N1-2 N1-2b
  selsecnd C1-2 C1-2b C2-2 C2-2b C3-2 C3-2b H1-1b H1-1 C4-2 C4-2b C6-2 C6-2b
  torsion N1-1 C9-1 C9-2 N1-2
  torsion N1-2 C9-2 C9-1 N1-1
  torsion N1-1 C9-1 C9-2 C8-2
  torsion N1-2 C9-2 C9-1 C8-1
  plane N1-1 C9-1 C8-1 | N1-2 C9-2 C8-2
  !inddist H1 | O1 O2 N1 H1
  !inddist O2 | H1
end dist
fourier
  maptype 6 weight 0 step 0.02
  x4lim 0 0.9 0.1
end fourier
refine
  print -3 cycles 50 fsquare 0 autkeys 0 autspec 0 convchck 0 keydynam 0
  wilsonmod 0 damp 0.1 corr 0.6 uisolim 0
  iext 1 itypex 1 idistr 1 radius 0.01
end refine
mod2d
end mod2d
;






_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.890 Why?
RESPONSE: 88% is good enough, especially since the
rotation method mostly cannot get better than about 90%.
;

_vrf_PLAT353                     
;
PROBLEM: _Long   N-H (N0.87,N1.01A)  N12B     - H11      .       1.20 Ang. 
RESPONSE: This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.
;

_vrf_PLAT355                     
;
PROBLEM: _ Long   O-H (X0.82,N0.98A)  O21B     - H12      .       1.20 Ang.  
RESPONSE: This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.
;

_vrf_PLAT771                     
;
PROBLEM: _ N-H Bond in CIF: N1-1     --H1-2B     ..       1.59 Ang.    
RESPONSE: This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.
;

_vrf_PLAT772                     
;
PROBLEM: _ Suspect O-H Bond in CIF: O1-1B    --H1-1B     ..       2.29 Ang.   
RESPONSE: This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.
;

_vrf_PLAT776                     
;
PROBLEM: _ Check   D-H Dist in CIF: O2-1     --H1-2B     ..       2.02 Ang.    
RESPONSE: This is a bifurcated
H-bond and that the H atom is in between two oxygen and one nitrogen
atom, and that it does not form a normal H-bond.
;

_vrf_PLAT780                     
;
PROBLEM: _ Coordinates do not Form a Properly Connected Set.   
RESPONSE: that atoms have been derived from the higher-
symmetric structure and that priority was given to preserving
information on the relation between atoms in different phases
than on other properties of the low-temperature crystal structures.
Furthermore, the refinements were done on the superspace structure,
while the naming of atoms in the supercell was automatically
generated by the software JANA2020.
;
