#------------------------------------------------------------------------------
#$Date: 2023-05-09 01:49:08 +0300 (Tue, 09 May 2023) $
#$Revision: 283602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712972.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712972
loop_
_publ_author_name
'Arumugam, Ramar'
'Nayak, Prakash'
'Dey, Bijoy'
'Kannan, Ramkumar'
'Venkatasubbaiah, Krishnan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 2-Hydroxyphenyl Benzimidazoles and their Boron Complexes: Synthesis,
 Structure, Aggregation-Induced Emission and Picric acid Sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01199B
_journal_year                    2023
_chemical_formula_moiety         'C26 H20 Br N3 O'
_chemical_formula_sum            'C26 H20 Br N3 O'
_chemical_formula_weight         470.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.317(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9350(17)
_cell_length_b                   13.2912(8)
_cell_length_c                   17.0064(10)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.7160
_cell_measurement_theta_min      2.5950
_cell_volume                     4345.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37705
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         8765
_refine_ls_number_restraints     2726
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+2.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4569
_reflns_number_total             8765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01199b2.cif
_cod_data_source_block           Ligand2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712972
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.894
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.92620(3) 0.45909(5) 1.12789(3) 0.1075(2) Uani 1 1 d . . . . .
O1 O 1.09004(17) 0.7290(3) 0.4932(2) 0.0860(11) Uani 0.888(3) 1 d D U P A 1
H1 H 1.057620 0.693347 0.463091 0.129 Uiso 0.888(3) 1 calc R U P A 1
O1A O 0.9668(11) 0.593(2) 0.3542(13) 0.073(5) Uani 0.112(3) 1 d D U P A 2
H1A H 0.988011 0.636417 0.389006 0.110 Uiso 0.112(3) 1 calc R U P A 2
N1 N 0.98002(17) 0.6242(3) 0.4511(2) 0.0521(9) Uani 0.888(3) 1 d D U P A 1
N1A N 1.0138(10) 0.6748(18) 0.4989(12) 0.054(3) Uani 0.112(3) 1 d D U P A 2
N2 N 0.91835(15) 0.6095(2) 0.53175(18) 0.0428(8) Uani 0.888(3) 1 d D U P A 1
N2A N 0.9601(8) 0.6659(17) 0.5898(11) 0.051(4) Uani 0.112(3) 1 d D U P A 2
N3 N 0.81024(15) 0.6739(2) 0.78396(17) 0.0538(8) Uani 1 1 d . . . . .
C1 C 0.9771(2) 0.6488(4) 0.5255(3) 0.0425(10) Uani 0.888(3) 1 d D U P A 1
C1A C 0.9666(15) 0.625(3) 0.5156(18) 0.053(4) Uani 0.112(3) 1 d D U P A 2
C2 C 0.8819(2) 0.5597(3) 0.4564(2) 0.0427(10) Uani 0.888(3) 1 d D U P A 1
C2A C 1.0158(14) 0.722(3) 0.6280(17) 0.064(4) Uani 0.112(3) 1 d D U P A 2
C3 C 0.8190(3) 0.5059(4) 0.4277(3) 0.0505(11) Uani 0.888(3) 1 d D U P A 1
H3 H 0.793445 0.499083 0.461371 0.061 Uiso 0.888(3) 1 calc R U P A 1
C3A C 1.0500(16) 0.766(3) 0.7104(16) 0.064(4) Uani 0.112(3) 1 d D U P A 2
H3A H 1.029598 0.763802 0.750028 0.077 Uiso 0.112(3) 1 calc R U P A 2
C4 C 0.7972(3) 0.4640(4) 0.3476(3) 0.0561(13) Uani 0.888(3) 1 d D U P A 1
H4 H 0.755828 0.427764 0.326157 0.067 Uiso 0.888(3) 1 calc R U P A 1
C4A C 1.1129(18) 0.811(4) 0.7308(19) 0.064(5) Uani 0.112(3) 1 d D U P A 2
H4A H 1.138042 0.831767 0.786900 0.076 Uiso 0.112(3) 1 calc R U P A 2
C5 C 0.8357(3) 0.4748(4) 0.2980(3) 0.0595(12) Uani 0.888(3) 1 d D U P A 1
H5 H 0.819519 0.444922 0.244203 0.071 Uiso 0.888(3) 1 calc R U P A 1
C5A C 1.1405(19) 0.828(3) 0.670(2) 0.062(5) Uani 0.112(3) 1 d D U P A 2
H5A H 1.177200 0.872319 0.681296 0.075 Uiso 0.112(3) 1 calc R U P A 2
C6 C 0.8968(3) 0.5278(4) 0.3254(3) 0.0579(12) Uani 0.888(3) 1 d D U P A 1
H6 H 0.921432 0.535270 0.290626 0.069 Uiso 0.888(3) 1 calc R U P A 1
C6A C 1.1136(17) 0.778(4) 0.593(2) 0.065(4) Uani 0.112(3) 1 d D U P A 2
H6A H 1.135474 0.780570 0.554793 0.078 Uiso 0.112(3) 1 calc R U P A 2
C7 C 0.9207(2) 0.5697(4) 0.4061(3) 0.0478(10) Uani 0.888(3) 1 d D U P A 1
C7A C 1.0536(17) 0.724(4) 0.574(2) 0.060(4) Uani 0.112(3) 1 d D U P A 2
C8 C 1.0334(2) 0.7051(3) 0.5912(3) 0.0533(11) Uani 0.888(3) 1 d D U P A 1
C8A C 0.9045(14) 0.582(3) 0.4456(15) 0.051(4) Uani 0.112(3) 1 d D U P A 2
C9 C 1.0374(2) 0.7239(4) 0.6719(3) 0.0633(12) Uani 0.888(3) 1 d D U P A 1
H9 H 1.001970 0.699305 0.686569 0.076 Uiso 0.888(3) 1 calc R U P A 1
C9A C 0.8483(14) 0.545(3) 0.4569(18) 0.050(4) Uani 0.112(3) 1 d D U P A 2
H9A H 0.843331 0.558793 0.507829 0.060 Uiso 0.112(3) 1 calc R U P A 2
C10 C 1.0897(3) 0.7760(4) 0.7323(4) 0.0778(14) Uani 0.888(3) 1 d D U P A 1
H10 H 1.089842 0.786631 0.786424 0.093 Uiso 0.888(3) 1 calc R U P A 1
C10A C 0.7990(17) 0.488(3) 0.396(2) 0.053(4) Uani 0.112(3) 1 d D U P A 2
H10A H 0.760328 0.465436 0.405189 0.063 Uiso 0.112(3) 1 calc R U P A 2
C11 C 1.1428(3) 0.8131(4) 0.7112(4) 0.0820(16) Uani 0.888(3) 1 d D U P A 1
H11 H 1.179301 0.848969 0.751347 0.098 Uiso 0.888(3) 1 calc R U P A 1
C11A C 0.807(2) 0.465(4) 0.322(2) 0.052(5) Uani 0.112(3) 1 d D U P A 2
H11A H 0.776650 0.420737 0.282552 0.062 Uiso 0.112(3) 1 calc R U P A 2
C12 C 1.1412(3) 0.7965(5) 0.6307(4) 0.0755(14) Uani 0.888(3) 1 d D U P A 1
H12 H 1.176783 0.821707 0.616624 0.091 Uiso 0.888(3) 1 calc R U P A 1
C12A C 0.8611(19) 0.507(4) 0.3054(19) 0.051(4) Uani 0.112(3) 1 d D U P A 2
H12A H 0.863657 0.497012 0.252538 0.061 Uiso 0.112(3) 1 calc R U P A 2
C13 C 1.0868(3) 0.7422(4) 0.5695(3) 0.0649(12) Uani 0.888(3) 1 d D U P A 1
C13A C 0.9118(16) 0.564(4) 0.3690(16) 0.052(4) Uani 0.112(3) 1 d D U P A 2
C14 C 0.89287(18) 0.6292(3) 0.5991(2) 0.0550(10) Uani 1 1 d D . . . .
C15 C 0.90333(19) 0.5590(3) 0.6622(2) 0.0532(9) Uani 1 1 d . . . . .
H15 H 0.927887 0.500393 0.663098 0.064 Uiso 1 1 calc R U . . .
C16 C 0.87745(18) 0.5751(3) 0.7245(2) 0.0462(8) Uani 1 1 d . . . . .
H16 H 0.885008 0.527182 0.767103 0.055 Uiso 1 1 calc R U . . .
C17 C 0.84036(17) 0.6619(3) 0.7244(2) 0.0438(8) Uani 1 1 d . . . . .
C18 C 0.83818(18) 0.6239(3) 0.8649(2) 0.0480(9) Uani 1 1 d . . . . .
C19 C 0.79445(19) 0.5720(3) 0.8932(2) 0.0586(10) Uani 1 1 d . . . . .
H19 H 0.747083 0.569267 0.859183 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8201(2) 0.5242(3) 0.9709(3) 0.0674(11) Uani 1 1 d . . . . .
H20 H 0.790152 0.489494 0.989597 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8904(2) 0.5276(3) 1.0214(2) 0.0608(11) Uani 1 1 d . . . . .
C22 C 0.9345(2) 0.5806(3) 0.9944(2) 0.0589(10) Uani 1 1 d . . . . .
H22 H 0.981751 0.583937 1.028709 0.071 Uiso 1 1 calc R U . . .
C23 C 0.90827(18) 0.6285(3) 0.9163(2) 0.0517(9) Uani 1 1 d . . . . .
H23 H 0.938023 0.664316 0.897968 0.062 Uiso 1 1 calc R U . . .
C24 C 0.76094(19) 0.7552(3) 0.7735(2) 0.0661(11) Uani 1 1 d . . . . .
H24A H 0.784882 0.818587 0.783162 0.099 Uiso 1 1 calc R U . . .
H24B H 0.739834 0.747071 0.813940 0.099 Uiso 1 1 calc R U . . .
H24C H 0.725602 0.753709 0.716387 0.099 Uiso 1 1 calc R U . . .
C25 C 0.83077(18) 0.7326(3) 0.6605(2) 0.0563(10) Uani 1 1 d . . . . .
H25 H 0.806870 0.791863 0.659642 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8566(2) 0.7157(3) 0.5976(2) 0.0623(11) Uani 1 1 d . . . . .
H26 H 0.849216 0.763036 0.554631 0.075 Uiso 1 1 calc R U . . .
Br2 Br 0.58571(3) 0.56667(4) 0.70835(3) 0.08171(19) Uani 1 1 d . . . . .
O2A O 0.3841(2) 0.2453(3) -0.0724(2) 0.0874(13) Uani 0.769(3) 1 d D U P B 1
H2A H 0.414010 0.283459 -0.075086 0.131 Uiso 0.769(3) 1 calc R U P B 1
O2B O 0.5076(7) 0.3827(11) -0.1144(6) 0.084(4) Uani 0.231(3) 1 d D U P B 2
H2B H 0.486054 0.341931 -0.098126 0.126 Uiso 0.231(3) 1 calc R U P B 2
N4A N 0.4983(2) 0.3430(3) -0.0178(2) 0.0538(11) Uani 0.769(3) 1 d D U P B 1
N4B N 0.4659(6) 0.3027(10) -0.0089(7) 0.053(3) Uani 0.231(3) 1 d D U P B 2
N5A N 0.56618(18) 0.3620(3) 0.1211(2) 0.0459(10) Uani 0.769(3) 1 d D U P B 1
N5B N 0.5267(5) 0.3078(9) 0.1344(6) 0.051(3) Uani 0.231(3) 1 d D U P B 2
N6 N 0.68889(15) 0.3221(2) 0.48001(16) 0.0531(8) Uani 1 1 d . . . . .
C27A C 0.5061(3) 0.3213(7) 0.0613(3) 0.0463(14) Uani 0.769(3) 1 d D U P B 1
C27B C 0.5231(10) 0.333(2) 0.0545(8) 0.049(3) Uani 0.231(3) 1 d D U P B 2
C28A C 0.5972(3) 0.4153(5) 0.0756(4) 0.0474(13) Uani 0.769(3) 1 d D U P B 1
C28B C 0.4659(9) 0.2583(19) 0.1201(10) 0.054(3) Uani 0.231(3) 1 d D U P B 2
C29A C 0.6569(3) 0.4746(5) 0.1045(4) 0.0563(15) Uani 0.769(3) 1 d D U P B 1
H29A H 0.684655 0.481904 0.162428 0.068 Uiso 0.769(3) 1 calc R U P B 1
C29B C 0.4409(11) 0.2104(18) 0.1755(11) 0.059(4) Uani 0.231(3) 1 d D U P B 2
H29B H 0.468497 0.205337 0.233657 0.071 Uiso 0.231(3) 1 calc R U P B 2
C30A C 0.6727(3) 0.5227(5) 0.0410(5) 0.0592(15) Uani 0.769(3) 1 d D U P B 1
H30A H 0.711328 0.564680 0.056522 0.071 Uiso 0.769(3) 1 calc R U P B 1
C30B C 0.3739(11) 0.1705(19) 0.1419(13) 0.055(4) Uani 0.231(3) 1 d D U P B 2
H30B H 0.354073 0.145528 0.178117 0.066 Uiso 0.231(3) 1 calc R U P B 2
C31A C 0.6314(4) 0.5080(5) -0.0443(4) 0.0574(15) Uani 0.769(3) 1 d D U P B 1
H31A H 0.643587 0.540509 -0.084786 0.069 Uiso 0.769(3) 1 calc R U P B 1
C31B C 0.3373(11) 0.168(2) 0.0541(14) 0.056(4) Uani 0.231(3) 1 d D U P B 2
H31B H 0.293678 0.138317 0.032183 0.067 Uiso 0.231(3) 1 calc R U P B 2
C32A C 0.5732(4) 0.4482(5) -0.0730(4) 0.0586(16) Uani 0.769(3) 1 d D U P B 1
H32A H 0.547153 0.438534 -0.131088 0.070 Uiso 0.769(3) 1 calc R U P B 1
C32B C 0.3627(10) 0.2089(19) -0.0025(11) 0.062(4) Uani 0.231(3) 1 d D U P B 2
H32B H 0.336540 0.207482 -0.061219 0.074 Uiso 0.231(3) 1 calc R U P B 2
C33A C 0.5547(3) 0.4020(4) -0.0100(4) 0.0518(13) Uani 0.769(3) 1 d D U P B 1
C33B C 0.4295(8) 0.2527(16) 0.0315(10) 0.054(3) Uani 0.231(3) 1 d D U P B 2
C34A C 0.4531(3) 0.2626(4) 0.0803(4) 0.0505(13) Uani 0.769(3) 1 d D U P B 1
C34B C 0.5738(9) 0.4004(16) 0.0381(10) 0.049(3) Uani 0.231(3) 1 d D U P B 2
C35A C 0.4556(3) 0.2449(5) 0.1597(4) 0.0618(16) Uani 0.769(3) 1 d D U P B 1
H35A H 0.494149 0.267129 0.206590 0.074 Uiso 0.769(3) 1 calc R U P B 1
C35B C 0.6302(11) 0.4410(18) 0.1003(11) 0.053(3) Uani 0.231(3) 1 d D U P B 2
H35B H 0.640161 0.424969 0.157140 0.063 Uiso 0.231(3) 1 calc R U P B 2
C36A C 0.4043(4) 0.1960(5) 0.1737(4) 0.0685(16) Uani 0.769(3) 1 d D U P B 1
H36A H 0.408248 0.183966 0.229364 0.082 Uiso 0.769(3) 1 calc R U P B 1
C36B C 0.6731(10) 0.5054(17) 0.0813(13) 0.056(4) Uani 0.231(3) 1 d D U P B 2
H36B H 0.711700 0.533436 0.124840 0.067 Uiso 0.231(3) 1 calc R U P B 2
C37A C 0.3462(4) 0.1642(5) 0.1051(6) 0.0673(17) Uani 0.769(3) 1 d D U P B 1
H37A H 0.310395 0.131837 0.114319 0.081 Uiso 0.769(3) 1 calc R U P B 1
C37B C 0.6585(11) 0.5279(16) -0.0023(14) 0.052(4) Uani 0.231(3) 1 d D U P B 2
H37B H 0.685943 0.574769 -0.015053 0.063 Uiso 0.231(3) 1 calc R U P B 2
C38A C 0.3410(4) 0.1801(7) 0.0231(5) 0.070(2) Uani 0.769(3) 1 d D U P B 1
H38A H 0.302216 0.157410 -0.023161 0.084 Uiso 0.769(3) 1 calc R U P B 1
C38B C 0.6044(12) 0.483(2) -0.0682(12) 0.056(4) Uani 0.231(3) 1 d D U P B 2
H38B H 0.597022 0.496366 -0.124836 0.067 Uiso 0.231(3) 1 calc R U P B 2
C39A C 0.3945(4) 0.2309(5) 0.0093(4) 0.0615(15) Uani 0.769(3) 1 d D U P B 1
C39B C 0.5605(9) 0.4176(16) -0.0482(10) 0.051(3) Uani 0.231(3) 1 d D U P B 2
C40 C 0.5933(2) 0.3437(3) 0.2143(2) 0.0697(12) Uani 1 1 d D . . . .
C41 C 0.58463(19) 0.4187(3) 0.2646(2) 0.0573(10) Uani 1 1 d . . . . .
H41 H 0.557804 0.474818 0.239400 0.069 Uiso 1 1 calc R U . . .
C42 C 0.61571(17) 0.4107(2) 0.35253(19) 0.0444(8) Uani 1 1 d . . . . .
H42 H 0.609611 0.461803 0.386313 0.053 Uiso 1 1 calc R U . . .
C43 C 0.65593(16) 0.3277(2) 0.39133(19) 0.0399(8) Uani 1 1 d . . . . .
C44 C 0.66406(17) 0.3800(2) 0.53251(18) 0.0415(8) Uani 1 1 d . . . . .
C45 C 0.70961(17) 0.4392(3) 0.5975(2) 0.0470(9) Uani 1 1 d . . . . .
H45 H 0.756256 0.442099 0.605956 0.056 Uiso 1 1 calc R U . . .
C46 C 0.68644(19) 0.4939(3) 0.6498(2) 0.0506(9) Uani 1 1 d . . . . .
H46 H 0.717283 0.533355 0.693532 0.061 Uiso 1 1 calc R U . . .
C47 C 0.61777(19) 0.4898(3) 0.6369(2) 0.0451(9) Uani 1 1 d . . . . .
C48 C 0.57143(18) 0.4321(3) 0.5726(2) 0.0493(9) Uani 1 1 d . . . . .
H48 H 0.524725 0.430323 0.564036 0.059 Uiso 1 1 calc R U . . .
C49 C 0.59497(18) 0.3768(3) 0.52105(19) 0.0466(9) Uani 1 1 d . . . . .
H49 H 0.563976 0.336748 0.477937 0.056 Uiso 1 1 calc R U . . .
C50 C 0.7411(2) 0.2466(3) 0.5210(2) 0.0677(11) Uani 1 1 d . . . . .
H50A H 0.720473 0.180942 0.507678 0.102 Uiso 1 1 calc R U . . .
H50B H 0.759865 0.256514 0.581881 0.102 Uiso 1 1 calc R U . . .
H50C H 0.777739 0.252080 0.500718 0.102 Uiso 1 1 calc R U . . .
C51 C 0.66470(17) 0.2527(3) 0.3392(2) 0.0489(9) Uani 1 1 d . . . . .
H51 H 0.691523 0.196383 0.363730 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6336(2) 0.2619(3) 0.2511(2) 0.0651(11) Uani 1 1 d . . . . .
H52 H 0.640242 0.212088 0.216635 0.078 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 H1 109.5 . . ?
C13A O1A H1A 109.5 . . ?
C1 N1 C7 106.6(3) . . ?
C1A N1A C7A 105.6(12) . . ?
C2 N2 C1 107.1(3) . . ?
C2 N2 C14 125.1(3) . . ?
C1 N2 C14 127.2(3) . . ?
C2A N2A C1A 106.0(11) . . ?
C2A N2A C14 141.9(12) . . ?
C1A N2A C14 112.1(10) . . ?
C17 N3 C18 121.0(3) . . ?
C17 N3 C24 119.8(3) . . ?
C18 N3 C24 117.6(3) . . ?
N1 C1 N2 111.0(4) . . ?
N1 C1 C8 121.5(4) . . ?
N2 C1 C8 127.4(3) . . ?
N1A C1A N2A 110.0(13) . . ?
N1A C1A C8A 121(2) . . ?
N2A C1A C8A 119.7(16) . . ?
N2 C2 C3 131.8(4) . . ?
N2 C2 C7 106.3(4) . . ?
C3 C2 C7 121.8(4) . . ?
N2A C2A C3A 136.0(16) . . ?
N2A C2A C7A 107.2(11) . . ?
C3A C2A C7A 116.0(12) . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C4A C3A C2A 119.4(15) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C3A C4A C5A 121.7(16) . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A H4A 119.2 . . ?
C6 C5 C4 122.5(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C6A C5A C4A 120.1(16) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C7A C6A C5A 117.9(15) . . ?
C7A C6A H6A 121.0 . . ?
C5A C6A H6A 121.0 . . ?
N1 C7 C6 131.0(4) . . ?
N1 C7 C2 109.0(4) . . ?
C6 C7 C2 120.1(4) . . ?
C6A C7A N1A 128.8(15) . . ?
C6A C7A C2A 122.9(14) . . ?
N1A C7A C2A 107.7(11) . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 C1 124.7(4) . . ?
C13 C8 C1 117.6(4) . . ?
C9A C8A C13A 119.3(13) . . ?
C9A C8A C1A 123.9(15) . . ?
C13A C8A C1A 115.7(13) . . ?
C10 C9 C8 124.4(5) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C10A C9A C8A 122.3(15) . . ?
C10A C9A H9A 118.8 . . ?
C8A C9A H9A 118.8 . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C9A C10A C11A 118.9(15) . . ?
C9A C10A H10A 120.5 . . ?
C11A C10A H10A 120.5 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10A C11A C12A 120.4(16) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C11A C12A C13A 119.4(15) . . ?
C11A C12A H12A 120.3 . . ?
C13A C12A H12A 120.3 . . ?
O1 C13 C12 116.7(5) . . ?
O1 C13 C8 124.3(5) . . ?
C12 C13 C8 119.0(5) . . ?
O1A C13A C12A 117.5(16) . . ?
O1A C13A C8A 123.2(15) . . ?
C12A C13A C8A 119.2(13) . . ?
C26 C14 C15 120.0(3) . . ?
C26 C14 N2 120.3(3) . . ?
C15 C14 N2 119.6(3) . . ?
C26 C14 N2A 104.6(9) . . ?
C15 C14 N2A 115.0(9) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C25 118.0(3) . . ?
C16 C17 N3 120.4(3) . . ?
C25 C17 N3 121.4(3) . . ?
C19 C18 C23 119.3(3) . . ?
C19 C18 N3 119.6(3) . . ?
C23 C18 N3 121.1(3) . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 Br1 120.1(3) . . ?
C20 C21 Br1 119.9(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 120.7(3) . . ?
C17 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C14 C26 C25 120.0(3) . . ?
C14 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C39A O2A H2A 109.5 . . ?
C39B O2B H2B 109.5 . . ?
C27A N4A C33A 105.6(4) . . ?
C27B N4B C33B 104.0(10) . . ?
C27A N5A C28A 106.4(4) . . ?
C27A N5A C40 125.4(4) . . ?
C28A N5A C40 128.1(4) . . ?
C28B N5B C27B 105.1(9) . . ?
C28B N5B C40 137.5(9) . . ?
C27B N5B C40 117.4(8) . . ?
C43 N6 C44 120.2(3) . . ?
C43 N6 C50 121.1(3) . . ?
C44 N6 C50 117.9(3) . . ?
N4A C27A N5A 112.0(5) . . ?
N4A C27A C34A 122.1(5) . . ?
N5A C27A C34A 125.9(5) . . ?
N4B C27B N5B 114.2(10) . . ?
N4B C27B C34B 120.9(11) . . ?
N5B C27B C34B 124.4(10) . . ?
C29A C28A C33A 123.9(5) . . ?
C29A C28A N5A 130.2(6) . . ?
C33A C28A N5A 105.9(6) . . ?
N5B C28B C29B 132.1(13) . . ?
N5B C28B C33B 106.8(11) . . ?
C29B C28B C33B 120.9(11) . . ?
C28A C29A C30A 116.0(5) . . ?
C28A C29A H29A 122.0 . . ?
C30A C29A H29A 122.0 . . ?
C30B C29B C28B 118.8(13) . . ?
C30B C29B H29B 120.6 . . ?
C28B C29B H29B 120.6 . . ?
C31A C30A C29A 120.3(6) . . ?
C31A C30A H30A 119.8 . . ?
C29A C30A H30A 119.8 . . ?
C29B C30B C31B 119.2(13) . . ?
C29B C30B H30B 120.4 . . ?
C31B C30B H30B 120.4 . . ?
C32A C31A C30A 123.8(6) . . ?
C32A C31A H31A 118.1 . . ?
C30A C31A H31A 118.1 . . ?
C32B C31B C30B 123.0(14) . . ?
C32B C31B H31B 118.5 . . ?
C30B C31B H31B 118.5 . . ?
C31A C32A C33A 117.0(5) . . ?
C31A C32A H32A 121.5 . . ?
C33A C32A H32A 121.5 . . ?
C31B C32B C33B 117.9(13) . . ?
C31B C32B H32B 121.0 . . ?
C33B C32B H32B 121.0 . . ?
N4A C33A C28A 110.1(6) . . ?
N4A C33A C32A 130.9(6) . . ?
C28A C33A C32A 119.0(6) . . ?
N4B C33B C28B 109.8(11) . . ?
N4B C33B C32B 130.3(14) . . ?
C28B C33B C32B 119.5(12) . . ?
C35A C34A C39A 118.9(6) . . ?
C35A C34A C27A 124.7(5) . . ?
C39A C34A C27A 116.2(6) . . ?
C35B C34B C39B 120.4(12) . . ?
C35B C34B C27B 124.1(13) . . ?
C39B C34B C27B 115.5(12) . . ?
C36A C35A C34A 122.7(6) . . ?
C36A C35A H35A 118.7 . . ?
C34A C35A H35A 118.7 . . ?
C34B C35B C36B 121.3(13) . . ?
C34B C35B H35B 119.3 . . ?
C36B C35B H35B 119.3 . . ?
C35A C36A C37A 119.5(6) . . ?
C35A C36A H36A 120.2 . . ?
C37A C36A H36A 120.2 . . ?
C35B C36B C37B 119.0(14) . . ?
C35B C36B H36B 120.5 . . ?
C37B C36B H36B 120.5 . . ?
C36A C37A C38A 120.2(7) . . ?
C36A C37A H37A 119.9 . . ?
C38A C37A H37A 119.9 . . ?
C36B C37B C38B 121.9(14) . . ?
C36B C37B H37B 119.0 . . ?
C38B C37B H37B 119.0 . . ?
C37A C38A C39A 119.8(6) . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A H38A 120.1 . . ?
C37B C38B C39B 118.6(13) . . ?
C37B C38B H38B 120.7 . . ?
C39B C38B H38B 120.7 . . ?
O2A C39A C34A 125.5(7) . . ?
O2A C39A C38A 115.6(6) . . ?
C34A C39A C38A 118.9(6) . . ?
O2B C39B C34B 126.3(14) . . ?
O2B C39B C38B 115.0(14) . . ?
C34B C39B C38B 118.6(12) . . ?
C52 C40 C41 120.2(3) . . ?
C52 C40 N5A 121.9(3) . . ?
C41 C40 N5A 117.4(3) . . ?
C52 C40 N5B 109.1(5) . . ?
C41 C40 N5B 117.6(5) . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 N6 120.4(3) . . ?
C42 C43 C51 118.3(3) . . ?
N6 C43 C51 121.2(3) . . ?
C45 C44 C49 118.8(3) . . ?
C45 C44 N6 120.1(3) . . ?
C49 C44 N6 121.1(3) . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.5(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 Br2 119.4(3) . . ?
C48 C47 Br2 119.5(3) . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C44 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C43 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C43 C51 H51 119.9 . . ?
C40 C52 C51 120.4(3) . . ?
C40 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C21 1.897(4) . ?
O1 C13 1.337(6) . ?
O1 H1 0.8200 . ?
O1A C13A 1.330(16) . ?
O1A H1A 0.8200 . ?
N1 C1 1.332(5) . ?
N1 C7 1.378(5) . ?
N1A C1A 1.312(17) . ?
N1A C7A 1.378(16) . ?
N2 C2 1.375(5) . ?
N2 C1 1.378(5) . ?
N2 C14 1.466(4) . ?
N2A C2A 1.321(14) . ?
N2A C1A 1.429(15) . ?
N2A C14 1.555(13) . ?
N3 C17 1.398(4) . ?
N3 C18 1.429(4) . ?
N3 C24 1.456(4) . ?
C1 C8 1.468(6) . ?
C1A C8A 1.484(17) . ?
C2 C3 1.404(7) . ?
C2 C7 1.399(6) . ?
C2A C3A 1.421(16) . ?
C2A C7A 1.432(16) . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C3A C4A 1.363(18) . ?
C3A H3A 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C4A C5A 1.386(19) . ?
C4A H4A 0.9300 . ?
C5 C6 1.371(7) . ?
C5 H5 0.9300 . ?
C5A C6A 1.375(18) . ?
C5A H5A 0.9300 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9300 . ?
C6A C7A 1.370(16) . ?
C6A H6A 0.9300 . ?
C8 C9 1.365(6) . ?
C8 C13 1.398(7) . ?
C8A C9A 1.359(16) . ?
C8A C13A 1.394(16) . ?
C9 C10 1.357(7) . ?
C9 H9 0.9300 . ?
C9A C10A 1.360(18) . ?
C9A H9A 0.9300 . ?
C10 C11 1.387(8) . ?
C10 H10 0.9300 . ?
C10A C11A 1.384(19) . ?
C10A H10A 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C11A C12A 1.378(19) . ?
C11A H11A 0.9300 . ?
C12 C13 1.402(7) . ?
C12 H12 0.9300 . ?
C12A C13A 1.400(17) . ?
C12A H12A 0.9300 . ?
C14 C26 1.372(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C25 1.391(5) . ?
C18 C19 1.376(5) . ?
C18 C23 1.380(5) . ?
C19 C20 1.370(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C22 C23 1.376(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Br2 C47 1.902(3) . ?
O2A C39A 1.333(7) . ?
O2A H2A 0.8200 . ?
O2B C39B 1.313(14) . ?
O2B H2B 0.8200 . ?
N4A C27A 1.322(6) . ?
N4A C33A 1.380(7) . ?
N4B C27B 1.318(13) . ?
N4B C33B 1.380(14) . ?
N5A C27A 1.376(6) . ?
N5A C28A 1.386(7) . ?
N5A C40 1.477(5) . ?
N5B C28B 1.367(13) . ?
N5B C27B 1.372(13) . ?
N5B C40 1.588(9) . ?
N6 C43 1.390(4) . ?
N6 C44 1.424(4) . ?
N6 C50 1.444(4) . ?
C27A C34A 1.493(9) . ?
C27B C34B 1.497(15) . ?
C28A C29A 1.392(9) . ?
C28A C33A 1.384(7) . ?
C28B C29B 1.398(16) . ?
C28B C33B 1.396(15) . ?
C29A C30A 1.403(8) . ?
C29A H29A 0.9300 . ?
C29B C30B 1.392(17) . ?
C29B H29B 0.9300 . ?
C30A C31A 1.377(8) . ?
C30A H30A 0.9300 . ?
C30B C31B 1.383(17) . ?
C30B H30B 0.9300 . ?
C31A C32A 1.372(9) . ?
C31A H31A 0.9300 . ?
C31B C32B 1.379(18) . ?
C31B H31B 0.9300 . ?
C32A C33A 1.415(8) . ?
C32A H32A 0.9300 . ?
C32B C33B 1.411(15) . ?
C32B H32B 0.9300 . ?
C34A C35A 1.350(8) . ?
C34A C39A 1.403(8) . ?
C34B C35B 1.347(16) . ?
C34B C39B 1.400(15) . ?
C35A C36A 1.356(9) . ?
C35A H35A 0.9300 . ?
C35B C36B 1.369(17) . ?
C35B H35B 0.9300 . ?
C36A C37A 1.377(8) . ?
C36A H36A 0.9300 . ?
C36B C37B 1.364(16) . ?
C36B H36B 0.9300 . ?
C37A C38A 1.371(9) . ?
C37A H37A 0.9300 . ?
C37B C38B 1.372(17) . ?
C37B H37B 0.9300 . ?
C38A C39A 1.405(10) . ?
C38A H38A 0.9300 . ?
C38B C39B 1.404(17) . ?
C38B H38B 0.9300 . ?
C40 C52 1.366(5) . ?
C40 C41 1.372(5) . ?
C41 C42 1.379(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(4) . ?
C42 H42 0.9300 . ?
C43 C51 1.393(4) . ?
C44 C45 1.385(4) . ?
C44 C49 1.382(5) . ?
C45 C46 1.376(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(5) . ?
C48 C49 1.376(5) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.383(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 N2 1.8(5) . . . . ?
C7 N1 C1 C8 178.1(4) . . . . ?
C2 N2 C1 N1 -1.5(5) . . . . ?
C14 N2 C1 N1 -172.7(3) . . . . ?
C2 N2 C1 C8 -177.5(5) . . . . ?
C14 N2 C1 C8 11.2(7) . . . . ?
C7A N1A C1A N2A 19(5) . . . . ?
C7A N1A C1A C8A 166(4) . . . . ?
C2A N2A C1A N1A -16(5) . . . . ?
C14 N2A C1A N1A 165(3) . . . . ?
C2A N2A C1A C8A -163(4) . . . . ?
C14 N2A C1A C8A 18(5) . . . . ?
C1 N2 C2 C3 179.8(5) . . . . ?
C14 N2 C2 C3 -8.7(7) . . . . ?
C1 N2 C2 C7 0.5(5) . . . . ?
C14 N2 C2 C7 172.0(3) . . . . ?
C1A N2A C2A C3A -164(5) . . . . ?
C14 N2A C2A C3A 15(9) . . . . ?
C1A N2A C2A C7A 5(5) . . . . ?
C14 N2A C2A C7A -176(3) . . . . ?
N2 C2 C3 C4 -179.5(5) . . . . ?
C7 C2 C3 C4 -0.3(7) . . . . ?
N2A C2A C3A C4A 172(5) . . . . ?
C7A C2A C3A C4A 4(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2A C3A C4A C5A 9(7) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C3A C4A C5A C6A -16(8) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C4A C5A C6A C7A 9(8) . . . . ?
C1 N1 C7 C6 178.6(5) . . . . ?
C1 N1 C7 C2 -1.4(5) . . . . ?
C5 C6 C7 N1 178.4(5) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
N2 C2 C7 N1 0.5(5) . . . . ?
C3 C2 C7 N1 -178.8(4) . . . . ?
N2 C2 C7 C6 -179.4(4) . . . . ?
C3 C2 C7 C6 1.2(7) . . . . ?
C5A C6A C7A N1A 174(5) . . . . ?
C5A C6A C7A C2A 4(8) . . . . ?
C1A N1A C7A C6A 173(6) . . . . ?
C1A N1A C7A C2A -16(5) . . . . ?
N2A C2A C7A C6A 178(5) . . . . ?
C3A C2A C7A C6A -11(8) . . . . ?
N2A C2A C7A N1A 6(5) . . . . ?
C3A C2A C7A N1A 178(4) . . . . ?
N1 C1 C8 C9 -172.9(5) . . . . ?
N2 C1 C8 C9 2.8(8) . . . . ?
N1 C1 C8 C13 7.2(7) . . . . ?
N2 C1 C8 C13 -177.1(5) . . . . ?
N1A C1A C8A C9A -168(4) . . . . ?
N2A C1A C8A C9A -25(7) . . . . ?
N1A C1A C8A C13A 24(6) . . . . ?
N2A C1A C8A C13A 167(4) . . . . ?
C13 C8 C9 C10 0.0(7) . . . . ?
C1 C8 C9 C10 -179.9(5) . . . . ?
C13A C8A C9A C10A 1(8) . . . . ?
C1A C8A C9A C10A -166(5) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C8A C9A C10A C11A 2(8) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C9A C10A C11A C12A -6(9) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C10A C11A C12A C13A 7(9) . . . . ?
C11 C12 C13 O1 -179.3(5) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C9 C8 C13 O1 179.5(5) . . . . ?
C1 C8 C13 O1 -0.6(7) . . . . ?
C9 C8 C13 C12 -0.1(6) . . . . ?
C1 C8 C13 C12 179.8(5) . . . . ?
C11A C12A C13A O1A 173(5) . . . . ?
C11A C12A C13A C8A -4(8) . . . . ?
C9A C8A C13A O1A -177(4) . . . . ?
C1A C8A C13A O1A -8(7) . . . . ?
C9A C8A C13A C12A 0(8) . . . . ?
C1A C8A C13A C12A 168(4) . . . . ?
C2 N2 C14 C26 -89.8(5) . . . . ?
C1 N2 C14 C26 80.0(5) . . . . ?
C2 N2 C14 C15 87.9(5) . . . . ?
C1 N2 C14 C15 -102.3(5) . . . . ?
C2A N2A C14 C26 61(4) . . . . ?
C1A N2A C14 C26 -120(2) . . . . ?
C2A N2A C14 C15 -73(4) . . . . ?
C1A N2A C14 C15 106(2) . . . . ?
C26 C14 C15 C16 -0.1(6) . . . . ?
N2 C14 C15 C16 -177.8(3) . . . . ?
N2A C14 C15 C16 126.0(8) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C25 -0.8(5) . . . . ?
C15 C16 C17 N3 175.4(3) . . . . ?
C18 N3 C17 C16 26.2(5) . . . . ?
C24 N3 C17 C16 -168.4(3) . . . . ?
C18 N3 C17 C25 -157.7(3) . . . . ?
C24 N3 C17 C25 7.6(5) . . . . ?
C17 N3 C18 C19 -131.5(4) . . . . ?
C24 N3 C18 C19 62.9(4) . . . . ?
C17 N3 C18 C23 49.9(5) . . . . ?
C24 N3 C18 C23 -115.8(4) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
N3 C18 C19 C20 -179.4(3) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
C19 C20 C21 Br1 -178.7(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
Br1 C21 C22 C23 178.8(3) . . . . ?
C21 C22 C23 C18 0.0(5) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
N3 C18 C23 C22 179.6(3) . . . . ?
C16 C17 C25 C26 1.2(5) . . . . ?
N3 C17 C25 C26 -175.0(3) . . . . ?
C15 C14 C26 C25 0.5(6) . . . . ?
N2 C14 C26 C25 178.2(3) . . . . ?
N2A C14 C26 C25 -130.3(7) . . . . ?
C17 C25 C26 C14 -1.0(6) . . . . ?
C33A N4A C27A N5A -1.2(8) . . . . ?
C33A N4A C27A C34A 176.6(6) . . . . ?
C28A N5A C27A N4A 1.7(8) . . . . ?
C40 N5A C27A N4A -173.9(5) . . . . ?
C28A N5A C27A C34A -176.1(7) . . . . ?
C40 N5A C27A C34A 8.4(11) . . . . ?
C33B N4B C27B N5B -1(3) . . . . ?
C33B N4B C27B C34B -173(3) . . . . ?
C28B N5B C27B N4B -1(3) . . . . ?
C40 N5B C27B N4B -178.7(19) . . . . ?
C28B N5B C27B C34B 171(3) . . . . ?
C40 N5B C27B C34B -7(4) . . . . ?
C27A N5A C28A C29A 176.5(6) . . . . ?
C40 N5A C28A C29A -8.1(9) . . . . ?
C27A N5A C28A C33A -1.4(6) . . . . ?
C40 N5A C28A C33A 174.0(4) . . . . ?
C27B N5B C28B C29B 176(3) . . . . ?
C40 N5B C28B C29B -7(5) . . . . ?
C27B N5B C28B C33B 2(3) . . . . ?
C40 N5B C28B C33B 179.4(15) . . . . ?
C33A C28A C29A C30A 0.4(8) . . . . ?
N5A C28A C29A C30A -177.2(6) . . . . ?
N5B C28B C29B C30B 177(3) . . . . ?
C33B C28B C29B C30B -10(4) . . . . ?
C28A C29A C30A C31A -1.7(9) . . . . ?
C28B C29B C30B C31B 8(4) . . . . ?
C29A C30A C31A C32A 0.6(10) . . . . ?
C29B C30B C31B C32B -3(5) . . . . ?
C30A C31A C32A C33A 1.8(9) . . . . ?
C30B C31B C32B C33B 1(5) . . . . ?
C27A N4A C33A C28A 0.3(7) . . . . ?
C27A N4A C33A C32A -178.9(7) . . . . ?
C29A C28A C33A N4A -177.4(5) . . . . ?
N5A C28A C33A N4A 0.7(6) . . . . ?
C29A C28A C33A C32A 2.0(8) . . . . ?
N5A C28A C33A C32A -180.0(5) . . . . ?
C31A C32A C33A N4A 176.2(5) . . . . ?
C31A C32A C33A C28A -3.0(8) . . . . ?
C27B N4B C33B C28B 2(3) . . . . ?
C27B N4B C33B C32B 176(3) . . . . ?
N5B C28B C33B N4B -3(3) . . . . ?
C29B C28B C33B N4B -178(2) . . . . ?
N5B C28B C33B C32B -177(2) . . . . ?
C29B C28B C33B C32B 8(4) . . . . ?
C31B C32B C33B N4B -176(3) . . . . ?
C31B C32B C33B C28B -3(4) . . . . ?
N4A C27A C34A C35A -174.7(7) . . . . ?
N5A C27A C34A C35A 2.9(12) . . . . ?
N4A C27A C34A C39A 0.5(10) . . . . ?
N5A C27A C34A C39A 178.1(7) . . . . ?
N4B C27B C34B C35B 174(3) . . . . ?
N5B C27B C34B C35B 3(5) . . . . ?
N4B C27B C34B C39B -8(4) . . . . ?
N5B C27B C34B C39B -179(3) . . . . ?
C39A C34A C35A C36A 1.1(9) . . . . ?
C27A C34A C35A C36A 176.2(7) . . . . ?
C39B C34B C35B C36B 5(4) . . . . ?
C27B C34B C35B C36B -177(3) . . . . ?
C34A C35A C36A C37A -1.3(10) . . . . ?
C34B C35B C36B C37B -1(4) . . . . ?
C35A C36A C37A C38A 1.3(10) . . . . ?
C35B C36B C37B C38B -4(4) . . . . ?
C36A C37A C38A C39A -1.3(11) . . . . ?
C36B C37B C38B C39B 4(4) . . . . ?
C35A C34A C39A O2A 178.3(6) . . . . ?
C27A C34A C39A O2A 2.8(9) . . . . ?
C35A C34A C39A C38A -1.1(9) . . . . ?
C27A C34A C39A C38A -176.5(7) . . . . ?
C37A C38A C39A O2A -178.2(7) . . . . ?
C37A C38A C39A C34A 1.2(11) . . . . ?
C35B C34B C39B O2B -180(2) . . . . ?
C27B C34B C39B O2B 2(4) . . . . ?
C35B C34B C39B C38B -4(4) . . . . ?
C27B C34B C39B C38B 178(3) . . . . ?
C37B C38B C39B O2B 176(2) . . . . ?
C37B C38B C39B C34B 0(4) . . . . ?
C27A N5A C40 C52 84.9(7) . . . . ?
C28A N5A C40 C52 -89.6(6) . . . . ?
C27A N5A C40 C41 -103.7(6) . . . . ?
C28A N5A C40 C41 81.7(6) . . . . ?
C28B N5B C40 C52 74(2) . . . . ?
C27B N5B C40 C52 -109.4(19) . . . . ?
C28B N5B C40 C41 -68(2) . . . . ?
C27B N5B C40 C41 109.1(19) . . . . ?
C52 C40 C41 C42 -1.1(6) . . . . ?
N5A C40 C41 C42 -172.6(4) . . . . ?
N5B C40 C41 C42 136.0(6) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C41 C42 C43 N6 177.9(3) . . . . ?
C41 C42 C43 C51 0.6(5) . . . . ?
C44 N6 C43 C42 22.1(5) . . . . ?
C50 N6 C43 C42 -168.1(3) . . . . ?
C44 N6 C43 C51 -160.7(3) . . . . ?
C50 N6 C43 C51 9.1(5) . . . . ?
C43 N6 C44 C45 -129.2(3) . . . . ?
C50 N6 C44 C45 60.6(4) . . . . ?
C43 N6 C44 C49 52.1(4) . . . . ?
C50 N6 C44 C49 -118.0(4) . . . . ?
C49 C44 C45 C46 0.0(5) . . . . ?
N6 C44 C45 C46 -178.7(3) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C45 C46 C47 Br2 -179.3(3) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
Br2 C47 C48 C49 179.9(2) . . . . ?
C47 C48 C49 C44 -0.9(5) . . . . ?
C45 C44 C49 C48 0.6(5) . . . . ?
N6 C44 C49 C48 179.3(3) . . . . ?
C42 C43 C51 C52 -0.1(5) . . . . ?
N6 C43 C51 C52 -177.4(3) . . . . ?
C41 C40 C52 C51 1.5(7) . . . . ?
N5A C40 C52 C51 172.7(4) . . . . ?
N5B C40 C52 C51 -138.8(5) . . . . ?
C43 C51 C52 C40 -0.9(6) . . . . ?
