#------------------------------------------------------------------------------
#$Date: 2026-03-13 00:57:40 +0100 (Fri 13 de Mar de 2026) $
#$Revision: 305066 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720680.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_7720680
loop_
_publ_author_name
'Shibata, Kaname'
'Michiue, Kenji'
'Motuzis, Ignas'
'Elsegood, Mark Robert James'
'Redshaw, Carl'
_publ_section_title
;
 Vanadyl complexes supported by O,O-and N,O-chelate ligation: Structures
 and polymerization catalysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00387G
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H24 Br4 N2 O3 V'
_chemical_formula_sum            'C30 H24 Br4 N2 O3 V'
_chemical_formula_weight         831.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-01-19 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.00871(7)
_cell_length_b                   21.83197(9)
_cell_length_c                   15.26656(7)
_cell_measurement_reflns_used    78353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.44
_cell_measurement_theta_min      3.54
_cell_volume                     6002.29(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF diffractometer with HF Varimax confocal mirrors, 
an UG2 goniometer and HyPix 6000HE detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            102257
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.725
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
; 
 Flack x determined using 5220 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         11716
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0222
_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)+(0.0261P)²+5.3441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                11493
_reflns_number_total             11716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00387g2.cif
_cod_data_source_block           7
_cod_database_code               7720680
_shelx_shelxl_version_number     2019/3
_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   0.397
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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
V1 V 0.42134(4) 0.76346(3) 0.27000(6) 0.0191(3) Uani 0.874(3) 1 d . . P A 1
O5 O 0.46234(19) 0.77712(15) 0.3593(2) 0.0287(7) Uani 0.874(3) 1 d . . P A 1
V1X V 0.3938(3) 0.7561(2) 0.2094(4) 0.0190(18) Uani 0.126(3) 1 d . . P A 2
O5X O 0.3554(12) 0.7451(10) 0.1184(16) 0.028(6) Uani 0.126(3) 1 d . . P A 2
N1 N 0.41620(18) 0.66571(15) 0.2716(3) 0.0238(7) Uani 1 1 d . . . . .
C1 C 0.4672(2) 0.63111(18) 0.2393(3) 0.0209(8) Uani 1 1 d . . . . .
H1 H 0.462342 0.588410 0.249788 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5310(2) 0.65002(18) 0.1890(3) 0.0215(8) Uani 1 1 d . . . . .
C3 C 0.5423(2) 0.71152(18) 0.1644(3) 0.0228(8) Uani 1 1 d . . . . .
C4 C 0.6090(2) 0.7246(2) 0.1191(3) 0.0296(9) Uani 1 1 d . . . . .
C5 C 0.6587(2) 0.67977(19) 0.0949(3) 0.0296(9) Uani 1 1 d . . . . .
H5 H 0.702566 0.690069 0.063646 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6439(2) 0.6193(2) 0.1169(3) 0.0265(9) Uani 1 1 d . . . . .
C7 C 0.5816(2) 0.60410(18) 0.1642(3) 0.0238(8) Uani 1 1 d . . . . .
H7 H 0.572740 0.562671 0.180114 0.029 Uiso 1 1 calc R U . . .
O1 O 0.49441(16) 0.75525(12) 0.1806(2) 0.0268(6) Uani 1 1 d . . . . .
Br1 Br 0.62918(3) 0.80659(2) 0.08986(4) 0.04372(14) Uani 1 1 d . . . . .
Br2 Br 0.71023(2) 0.55713(2) 0.07952(3) 0.03277(11) Uani 1 1 d . . . . .
C8 C 0.3573(2) 0.63268(18) 0.3160(3) 0.0232(8) Uani 1 1 d . . . . .
C9 C 0.3026(2) 0.60433(19) 0.2659(3) 0.0281(9) Uani 1 1 d . . . . .
C10 C 0.2475(3) 0.5712(2) 0.3091(4) 0.0328(10) Uani 1 1 d . . . . .
H10 H 0.210078 0.551060 0.276049 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2465(3) 0.5674(2) 0.3992(4) 0.0342(11) Uani 1 1 d . . . . .
H11 H 0.208402 0.544867 0.427809 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3010(3) 0.5963(2) 0.4479(3) 0.0320(10) Uani 1 1 d . . . . .
H12 H 0.299908 0.593413 0.509964 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3573(2) 0.62934(19) 0.4076(3) 0.0279(9) Uani 1 1 d . . . . .
C14 C 0.3030(3) 0.6094(2) 0.1672(3) 0.0384(11) Uani 1 1 d . . . . .
H14A H 0.307463 0.652521 0.150329 0.058 Uiso 1 1 calc R U . . .
H14B H 0.256695 0.592535 0.143747 0.058 Uiso 1 1 calc R U . . .
H14C H 0.345242 0.586338 0.143636 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4172(3) 0.6582(3) 0.4635(4) 0.0431(12) Uani 1 1 d . . . . .
H15A H 0.462523 0.633517 0.459855 0.065 Uiso 1 1 calc R U . . .
H15B H 0.400387 0.660060 0.524471 0.065 Uiso 1 1 calc R U . . .
H15C H 0.427417 0.699728 0.442290 0.065 Uiso 1 1 calc R U . . .
N2 N 0.40597(18) 0.85472(15) 0.2249(2) 0.0215(7) Uani 1 1 d . . . . .
C16 C 0.3504(2) 0.88793(18) 0.2484(3) 0.0212(8) Uani 1 1 d . . . . .
H16 H 0.353173 0.930361 0.234980 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2841(2) 0.86735(18) 0.2930(3) 0.0209(8) Uani 1 1 d . . . . .
C18 C 0.2682(2) 0.80469(18) 0.3058(3) 0.0208(8) Uani 1 1 d . . . . .
C19 C 0.1979(2) 0.79099(17) 0.3411(3) 0.0245(9) Uani 1 1 d . . . . .
C20 C 0.1483(2) 0.83556(19) 0.3686(3) 0.0256(9) Uani 1 1 d . . . . .
H20 H 0.102181 0.824542 0.394433 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1674(2) 0.89673(18) 0.3574(3) 0.0231(8) Uani 1 1 d . . . . .
C22 C 0.2337(2) 0.91302(18) 0.3186(3) 0.0215(8) Uani 1 1 d . . . . .
H22 H 0.245171 0.954979 0.309185 0.026 Uiso 1 1 calc R U . . .
O2 O 0.31478(15) 0.76103(12) 0.2834(2) 0.0269(6) Uani 1 1 d . . . . .
Br3 Br 0.17119(3) 0.70814(2) 0.35446(4) 0.03895(13) Uani 1 1 d . . . . .
Br4 Br 0.09917(2) 0.95840(2) 0.39278(3) 0.02715(10) Uani 1 1 d . . . . .
C23 C 0.4623(2) 0.88877(17) 0.1778(3) 0.0247(9) Uani 1 1 d . . . . .
C24 C 0.4600(3) 0.8880(2) 0.0865(4) 0.0366(11) Uani 1 1 d . . . . .
C25 C 0.5096(4) 0.9246(3) 0.0413(5) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.508015 0.925390 -0.020850 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5608(4) 0.9596(3) 0.0841(6) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.594693 0.984126 0.051747 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5634(3) 0.9594(2) 0.1739(6) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.599422 0.983907 0.202794 0.075 Uiso 1 1 calc R U . . .
C28 C 0.5137(2) 0.9235(2) 0.2248(4) 0.0373(12) Uani 1 1 d . . . . .
C29 C 0.4046(4) 0.8483(3) 0.0388(4) 0.0545(16) Uani 1 1 d . . . . .
H29A H 0.407706 0.806297 0.061011 0.082 Uiso 1 1 calc R U . . .
H29B H 0.415688 0.848666 -0.024011 0.082 Uiso 1 1 calc R U . . .
H29C H 0.354429 0.864314 0.048555 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5166(3) 0.9237(3) 0.3217(4) 0.0517(15) Uani 1 1 d . . . . .
H30A H 0.472279 0.944162 0.344781 0.078 Uiso 1 1 calc R U . . .
H30B H 0.561071 0.945701 0.341141 0.078 Uiso 1 1 calc R U . . .
H30C H 0.518299 0.881464 0.343195 0.078 Uiso 1 1 calc R U . . .
V2 V 0.40242(4) 0.74526(3) 0.77265(6) 0.0194(3) Uani 0.864(3) 1 d . . P B 1
O6 O 0.36247(19) 0.75705(15) 0.8638(2) 0.0273(8) Uani 0.864(3) 1 d . . P B 1
V2X V 0.4335(3) 0.7397(2) 0.7094(4) 0.0230(17) Uani 0.136(3) 1 d . . P B 2
O6X O 0.4763(11) 0.7260(10) 0.6203(16) 0.029(5) Uani 0.136(3) 1 d . . P B 2
C31 C 0.3549(2) 0.61461(18) 0.7406(3) 0.0225(8) Uani 1 1 d . . . . .
H31 H 0.358919 0.571823 0.750890 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2896(2) 0.63457(18) 0.6947(3) 0.0204(8) Uani 1 1 d . . . . .
C33 C 0.2797(2) 0.69629(18) 0.6679(3) 0.0221(8) Uani 1 1 d . . . . .
C34 C 0.2130(2) 0.70950(19) 0.6226(3) 0.0275(9) Uani 1 1 d . . . . .
C35 C 0.1613(2) 0.66535(19) 0.6033(3) 0.0263(9) Uani 1 1 d . . . . .
H35 H 0.117339 0.675937 0.572476 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1734(2) 0.60533(19) 0.6290(3) 0.0213(8) Uani 1 1 d . . . . .
C37 C 0.2361(2) 0.58980(18) 0.6748(3) 0.0213(8) Uani 1 1 d . . . . .
H37 H 0.243349 0.548668 0.693214 0.026 Uiso 1 1 calc R U . . .
O3 O 0.32913(16) 0.73895(12) 0.6826(2) 0.0262(6) Uani 1 1 d . . . . .
N3 N 0.40880(19) 0.64789(15) 0.7696(3) 0.0249(7) Uani 1 1 d . . . . .
Br5 Br 0.19511(3) 0.79105(2) 0.58882(4) 0.04552(15) Uani 1 1 d . . . . .
Br6 Br 0.10253(2) 0.54404(2) 0.60088(3) 0.02712(10) Uani 1 1 d . . . . .
C38 C 0.4693(2) 0.61198(18) 0.8063(3) 0.0231(8) Uani 1 1 d . . . . .
C39 C 0.4766(2) 0.6062(2) 0.8969(3) 0.0318(10) Uani 1 1 d . . . . .
C40 C 0.5315(3) 0.5662(2) 0.9283(4) 0.0400(12) Uani 1 1 d . . . . .
H40 H 0.537665 0.561126 0.989657 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5767(3) 0.5341(2) 0.8715(4) 0.0428(14) Uani 1 1 d . . . . .
H41 H 0.613163 0.506764 0.893899 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5690(2) 0.5416(2) 0.7832(4) 0.0393(12) Uani 1 1 d . . . . .
H42 H 0.600772 0.519692 0.744633 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5156(2) 0.5805(2) 0.7486(3) 0.0317(10) Uani 1 1 d . . . . .
C44 C 0.4289(3) 0.6411(3) 0.9607(4) 0.0450(12) Uani 1 1 d . . . . .
H44A H 0.437904 0.685101 0.953797 0.068 Uiso 1 1 calc R U . . .
H44B H 0.441397 0.628670 1.020575 0.068 Uiso 1 1 calc R U . . .
H44C H 0.376488 0.632222 0.949161 0.068 Uiso 1 1 calc R U . . .
C45 C 0.5101(3) 0.5900(3) 0.6511(4) 0.0431(12) Uani 1 1 d . . . . .
H45A H 0.465218 0.569952 0.628929 0.065 Uiso 1 1 calc R U . . .
H45B H 0.553864 0.572376 0.622445 0.065 Uiso 1 1 calc R U . . .
H45C H 0.507683 0.634002 0.638392 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4756(2) 0.86988(18) 0.7560(3) 0.0236(8) Uani 1 1 d . . . . .
H46 H 0.473432 0.912642 0.744770 0.028 Uiso 1 1 calc R U . . .
C47 C 0.5412(2) 0.84750(18) 0.7999(3) 0.0220(8) Uani 1 1 d . . . . .
C48 C 0.5561(2) 0.78466(18) 0.8082(3) 0.0229(8) Uani 1 1 d . . . . .
C49 C 0.6265(2) 0.76828(19) 0.8410(3) 0.0281(9) Uani 1 1 d . . . . .
C50 C 0.6767(2) 0.8111(2) 0.8705(3) 0.0289(10) Uani 1 1 d . . . . .
H50 H 0.723397 0.798613 0.893225 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6581(2) 0.87247(19) 0.8666(3) 0.0253(8) Uani 1 1 d . . . . .
C52 C 0.5922(2) 0.89176(19) 0.8302(3) 0.0250(8) Uani 1 1 d . . . . .
H52 H 0.581220 0.934198 0.825667 0.030 Uiso 1 1 calc R U . . .
O4 O 0.50869(15) 0.74177(13) 0.7836(2) 0.0273(6) Uani 1 1 d . . . . .
N4 N 0.41956(19) 0.83758(15) 0.7305(3) 0.0251(7) Uani 1 1 d . . . . .
Br7 Br 0.65116(3) 0.68436(2) 0.84815(5) 0.04293(14) Uani 1 1 d . . . . .
Br8 Br 0.72535(2) 0.93127(2) 0.91320(3) 0.03197(11) Uani 1 1 d . . . . .
C53 C 0.3639(2) 0.87190(17) 0.6826(3) 0.0231(8) Uani 1 1 d . . . . .
C54 C 0.3106(2) 0.90455(19) 0.7301(3) 0.0252(9) Uani 1 1 d . . . . .
C55 C 0.2586(2) 0.9376(2) 0.6818(4) 0.0347(11) Uani 1 1 d . . . . .
H55 H 0.221105 0.959947 0.711714 0.042 Uiso 1 1 calc R U . . .
C56 C 0.2604(3) 0.9387(2) 0.5906(4) 0.0419(12) Uani 1 1 d . . . . .
H56 H 0.224468 0.961560 0.558886 0.050 Uiso 1 1 calc R U . . .
C57 C 0.3140(3) 0.9067(2) 0.5469(4) 0.0398(12) Uani 1 1 d . . . . .
H57 H 0.315073 0.907683 0.484659 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3671(2) 0.87272(19) 0.5920(3) 0.0298(9) Uani 1 1 d . . . . .
C59 C 0.3103(3) 0.9068(2) 0.8277(3) 0.0348(10) Uani 1 1 d . . . . .
H59A H 0.352555 0.931314 0.848035 0.052 Uiso 1 1 calc R U . . .
H59B H 0.314309 0.865182 0.851083 0.052 Uiso 1 1 calc R U . . .
H59C H 0.263966 0.925549 0.848008 0.052 Uiso 1 1 calc R U . . .
C60 C 0.4260(3) 0.8366(3) 0.5446(4) 0.0460(13) Uani 1 1 d . . . . .
H60A H 0.474538 0.855723 0.554329 0.069 Uiso 1 1 calc R U . . .
H60B H 0.414953 0.836124 0.481785 0.069 Uiso 1 1 calc R U . . .
H60C H 0.426774 0.794546 0.566983 0.069 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
O5 V1 O1 108.28(16) . . ?
O5 V1 O2 112.25(17) . . ?
O1 V1 O2 139.47(14) . . ?
O5 V1 N2 99.41(16) . . ?
O1 V1 N2 86.90(13) . . ?
O2 V1 N2 86.02(13) . . ?
O5 V1 N1 101.47(16) . . ?
O1 V1 N1 86.81(13) . . ?
O2 V1 N1 85.88(12) . . ?
N2 V1 N1 159.12(15) . . ?
O5X V1X O2 102.3(9) . . ?
O5X V1X O1 102.5(9) . . ?
O2 V1X O1 155.1(4) . . ?
O5X V1X N2 106.9(9) . . ?
O2 V1X N2 87.3(2) . . ?
O1 V1X N2 86.4(2) . . ?
O5X V1X N1 108.8(9) . . ?
O2 V1X N1 86.0(2) . . ?
O1 V1X N1 85.2(2) . . ?
N2 V1X N1 144.3(3) . . ?
C1 N1 C8 114.2(3) . . ?
C1 N1 V1 123.4(3) . . ?
C8 N1 V1 122.3(2) . . ?
C1 N1 V1X 119.0(3) . . ?
C8 N1 V1X 120.5(3) . . ?
N1 C1 C2 127.2(4) . . ?
N1 C1 H1 116.4 . . ?
C2 C1 H1 116.4 . . ?
C7 C2 C3 120.9(4) . . ?
C7 C2 C1 117.1(4) . . ?
C3 C2 C1 122.0(4) . . ?
O1 C3 C2 123.3(4) . . ?
O1 C3 C4 120.2(4) . . ?
C2 C3 C4 116.4(4) . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 Br1 119.2(3) . . ?
C3 C4 Br1 118.2(3) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 Br2 119.9(3) . . ?
C5 C6 Br2 119.2(3) . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C3 O1 V1X 133.7(3) . . ?
C3 O1 V1 131.2(3) . . ?
C9 C8 C13 121.7(4) . . ?
C9 C8 N1 118.8(4) . . ?
C13 C8 N1 119.6(4) . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 C14 120.8(4) . . ?
C10 C9 C14 120.9(4) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 118.1(4) . . ?
C12 C13 C15 119.1(5) . . ?
C8 C13 C15 122.7(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N2 C23 113.2(3) . . ?
C16 N2 V1 122.6(3) . . ?
C23 N2 V1 123.4(2) . . ?
C16 N2 V1X 120.6(3) . . ?
C23 N2 V1X 121.6(3) . . ?
N2 C16 C17 126.8(4) . . ?
N2 C16 H16 116.6 . . ?
C17 C16 H16 116.6 . . ?
C22 C17 C18 121.3(4) . . ?
C22 C17 C16 116.4(4) . . ?
C18 C17 C16 122.2(3) . . ?
O2 C18 C19 121.3(3) . . ?
O2 C18 C17 122.5(3) . . ?
C19 C18 C17 116.2(3) . . ?
C20 C19 C18 123.1(4) . . ?
C20 C19 Br3 118.5(3) . . ?
C18 C19 Br3 118.4(3) . . ?
C19 C20 C21 118.5(4) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 Br4 119.9(3) . . ?
C20 C21 Br4 119.0(3) . . ?
C21 C22 C17 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C18 O2 V1X 134.7(3) . . ?
C18 O2 V1 129.9(3) . . ?
C24 C23 C28 122.7(4) . . ?
C24 C23 N2 118.0(4) . . ?
C28 C23 N2 119.2(4) . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 C29 121.3(6) . . ?
C23 C24 C29 120.6(4) . . ?
C26 C25 C24 121.5(7) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 115.8(6) . . ?
C23 C28 C30 122.6(5) . . ?
C27 C28 C30 121.6(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 V2 O3 109.23(16) . . ?
O6 V2 O4 112.42(17) . . ?
O3 V2 O4 138.34(15) . . ?
O6 V2 N3 101.88(16) . . ?
O3 V2 N3 87.09(13) . . ?
O4 V2 N3 84.76(13) . . ?
O6 V2 N4 100.17(16) . . ?
O3 V2 N4 87.19(13) . . ?
O4 V2 N4 85.39(13) . . ?
N3 V2 N4 157.89(16) . . ?
O6X V2X O4 100.5(8) . . ?
O6X V2X O3 106.8(8) . . ?
O4 V2X O3 152.4(4) . . ?
O6X V2X N4 111.6(9) . . ?
O4 V2X N4 88.2(2) . . ?
O3 V2X N4 85.8(2) . . ?
O6X V2X N3 106.0(9) . . ?
O4 V2X N3 85.0(2) . . ?
O3 V2X N3 83.4(2) . . ?
N4 V2X N3 142.4(3) . . ?
N3 C31 C32 127.7(4) . . ?
N3 C31 H31 116.1 . . ?
C32 C31 H31 116.1 . . ?
C37 C32 C33 120.7(4) . . ?
C37 C32 C31 117.1(4) . . ?
C33 C32 C31 122.2(4) . . ?
O3 C33 C34 121.1(4) . . ?
O3 C33 C32 122.7(3) . . ?
C34 C33 C32 116.2(4) . . ?
C35 C34 C33 122.5(4) . . ?
C35 C34 Br5 119.3(3) . . ?
C33 C34 Br5 118.2(3) . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 Br6 119.6(3) . . ?
C35 C36 Br6 119.8(3) . . ?
C36 C37 C32 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C33 O3 V2 130.2(3) . . ?
C33 O3 V2X 135.1(3) . . ?
C31 N3 C38 113.1(3) . . ?
C31 N3 V2 122.0(3) . . ?
C38 N3 V2 124.7(3) . . ?
C31 N3 V2X 120.7(3) . . ?
C38 N3 V2X 119.3(3) . . ?
C39 C38 C43 121.7(4) . . ?
C39 C38 N3 120.1(4) . . ?
C43 C38 N3 118.0(4) . . ?
C38 C39 C40 117.4(5) . . ?
C38 C39 C44 122.8(4) . . ?
C40 C39 C44 119.7(5) . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C38 118.4(5) . . ?
C42 C43 C45 120.4(5) . . ?
C38 C43 C45 121.2(4) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 126.5(4) . . ?
N4 C46 H46 116.7 . . ?
C47 C46 H46 116.7 . . ?
C48 C47 C52 121.0(4) . . ?
C48 C47 C46 121.9(4) . . ?
C52 C47 C46 117.0(4) . . ?
O4 C48 C47 122.9(4) . . ?
O4 C48 C49 120.2(4) . . ?
C47 C48 C49 116.9(4) . . ?
C50 C49 C48 122.3(4) . . ?
C50 C49 Br7 119.1(3) . . ?
C48 C49 Br7 118.6(3) . . ?
C49 C50 C51 119.1(4) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 121.5(4) . . ?
C52 C51 Br8 119.5(3) . . ?
C50 C51 Br8 119.0(3) . . ?
C51 C52 C47 118.9(4) . . ?
C51 C52 H52 120.5 . . ?
C47 C52 H52 120.5 . . ?
C48 O4 V2X 134.1(3) . . ?
C48 O4 V2 129.8(3) . . ?
C46 N4 C53 114.3(3) . . ?
C46 N4 V2 122.4(3) . . ?
C53 N4 V2 122.6(3) . . ?
C46 N4 V2X 119.4(3) . . ?
C53 N4 V2X 120.9(3) . . ?
C58 C53 C54 122.7(4) . . ?
C58 C53 N4 118.8(4) . . ?
C54 C53 N4 118.5(4) . . ?
C55 C54 C53 116.8(4) . . ?
C55 C54 C59 120.7(4) . . ?
C53 C54 C59 122.5(4) . . ?
C54 C55 C56 121.5(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 121.0(5) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C53 C58 C57 118.2(4) . . ?
C53 C58 C60 120.2(4) . . ?
C57 C58 C60 121.6(5) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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
V1 O5 1.579(4) . ?
V1 O1 1.905(3) . ?
V1 O2 1.931(3) . ?
V1 N2 2.126(3) . ?
V1 N1 2.136(3) . ?
V1X O5X 1.57(2) . ?
V1X O2 1.820(6) . ?
V1X O1 1.864(6) . ?
V1X N2 2.178(6) . ?
V1X N1 2.226(6) . ?
N1 C1 1.288(5) . ?
N1 C8 1.450(5) . ?
C1 C2 1.442(6) . ?
C1 H1 0.9500 . ?
C2 C7 1.406(5) . ?
C2 C3 1.409(6) . ?
C3 O1 1.310(5) . ?
C3 C4 1.416(6) . ?
C4 C5 1.376(6) . ?
C4 Br1 1.880(4) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(6) . ?
C6 Br2 1.897(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(6) . ?
C8 C13 1.399(7) . ?
C9 C10 1.394(6) . ?
C9 C14 1.510(7) . ?
C10 C11 1.377(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 C15 1.513(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N2 C16 1.287(5) . ?
N2 C23 1.449(5) . ?
C16 C17 1.446(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.403(5) . ?
C17 C18 1.411(5) . ?
C18 O2 1.315(5) . ?
C18 C19 1.407(5) . ?
C19 C20 1.387(6) . ?
C19 Br3 1.883(4) . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 Br4 1.902(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(7) . ?
C23 C28 1.396(6) . ?
C24 C25 1.383(7) . ?
C24 C29 1.507(8) . ?
C25 C26 1.364(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.421(8) . ?
C27 H27 0.9500 . ?
C28 C30 1.479(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
V2 O6 1.588(4) . ?
V2 O3 1.911(3) . ?
V2 O4 1.923(3) . ?
V2 N3 2.130(3) . ?
V2 N4 2.138(4) . ?
V2X O6X 1.59(2) . ?
V2X O4 1.765(6) . ?
V2X O3 1.924(6) . ?
V2X N4 2.175(6) . ?
V2X N3 2.250(6) . ?
C31 N3 1.290(5) . ?
C31 C32 1.437(5) . ?
C31 H31 0.9500 . ?
C32 C37 1.406(5) . ?
C32 C33 1.420(5) . ?
C33 O3 1.309(5) . ?
C33 C34 1.414(6) . ?
C34 C35 1.372(6) . ?
C34 Br5 1.882(4) . ?
C35 C36 1.385(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(5) . ?
C36 Br6 1.898(4) . ?
C37 H37 0.9500 . ?
N3 C38 1.455(5) . ?
C38 C39 1.395(6) . ?
C38 C43 1.395(6) . ?
C39 C40 1.404(7) . ?
C39 C44 1.505(7) . ?
C40 C41 1.380(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C43 C45 1.506(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N4 1.291(5) . ?
C46 C47 1.444(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(6) . ?
C47 C52 1.411(5) . ?
C48 O4 1.322(5) . ?
C48 C49 1.410(6) . ?
C49 C50 1.375(6) . ?
C49 Br7 1.888(4) . ?
C50 C51 1.383(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(6) . ?
C51 Br8 1.903(4) . ?
C52 H52 0.9500 . ?
N4 C53 1.450(5) . ?
C53 C58 1.384(7) . ?
C53 C54 1.398(6) . ?
C54 C55 1.393(6) . ?
C54 C59 1.490(7) . ?
C55 C56 1.393(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.365(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(6) . ?
C57 H57 0.9500 . ?
C58 C60 1.507(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 Br8 0.95 3.00 3.767(4) 139.3 2_674 yes
C37 H37 Br2 0.95 3.01 3.653(4) 126.4 2_665 yes
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
C8 N1 C1 C2 177.4(4) . . . . ?
V1 N1 C1 C2 -7.4(6) . . . . ?
V1X N1 C1 C2 25.1(6) . . . . ?
N1 C1 C2 C7 176.8(4) . . . . ?
N1 C1 C2 C3 -3.8(7) . . . . ?
C7 C2 C3 O1 175.1(4) . . . . ?
C1 C2 C3 O1 -4.2(7) . . . . ?
C7 C2 C3 C4 -3.9(6) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
O1 C3 C4 C5 -175.2(4) . . . . ?
C2 C3 C4 C5 3.8(7) . . . . ?
O1 C3 C4 Br1 4.0(6) . . . . ?
C2 C3 C4 Br1 -177.0(3) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
Br1 C4 C5 C6 179.7(3) . . . . ?
C4 C5 C6 C7 -1.7(7) . . . . ?
C4 C5 C6 Br2 177.4(4) . . . . ?
C5 C6 C7 C2 1.6(7) . . . . ?
Br2 C6 C7 C2 -177.6(3) . . . . ?
C3 C2 C7 C6 1.3(6) . . . . ?
C1 C2 C7 C6 -179.3(4) . . . . ?
C2 C3 O1 V1X -18.0(7) . . . . ?
C4 C3 O1 V1X 160.9(4) . . . . ?
C2 C3 O1 V1 26.6(6) . . . . ?
C4 C3 O1 V1 -154.4(3) . . . . ?
O5X V1X O1 C3 -78.8(10) . . . . ?
O2 V1X O1 C3 99.0(8) . . . . ?
N2 V1X O1 C3 174.7(4) . . . . ?
N1 V1X O1 C3 29.4(5) . . . . ?
C1 N1 C8 C9 -78.2(5) . . . . ?
V1 N1 C8 C9 106.6(4) . . . . ?
V1X N1 C8 C9 73.6(5) . . . . ?
C1 N1 C8 C13 101.0(5) . . . . ?
V1 N1 C8 C13 -74.3(5) . . . . ?
V1X N1 C8 C13 -107.2(4) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
N1 C8 C9 C10 178.2(4) . . . . ?
C13 C8 C9 C14 179.0(4) . . . . ?
N1 C8 C9 C14 -1.8(6) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C14 C9 C10 C11 -179.1(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C8 0.0(6) . . . . ?
C11 C12 C13 C15 -177.8(4) . . . . ?
C9 C8 C13 C12 0.5(6) . . . . ?
N1 C8 C13 C12 -178.6(4) . . . . ?
C9 C8 C13 C15 178.3(4) . . . . ?
N1 C8 C13 C15 -0.9(6) . . . . ?
C23 N2 C16 C17 177.3(4) . . . . ?
V1 N2 C16 C17 -12.5(6) . . . . ?
V1X N2 C16 C17 21.0(6) . . . . ?
N2 C16 C17 C22 174.7(4) . . . . ?
N2 C16 C17 C18 -9.1(7) . . . . ?
C22 C17 C18 O2 -179.2(4) . . . . ?
C16 C17 C18 O2 4.8(7) . . . . ?
C22 C17 C18 C19 3.1(6) . . . . ?
C16 C17 C18 C19 -173.0(4) . . . . ?
O2 C18 C19 C20 177.5(4) . . . . ?
C17 C18 C19 C20 -4.7(6) . . . . ?
O2 C18 C19 Br3 -0.9(6) . . . . ?
C17 C18 C19 Br3 176.9(3) . . . . ?
C18 C19 C20 C21 2.7(7) . . . . ?
Br3 C19 C20 C21 -178.9(3) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C19 C20 C21 Br4 178.9(3) . . . . ?
C20 C21 C22 C17 -2.6(6) . . . . ?
Br4 C21 C22 C17 179.6(3) . . . . ?
C18 C17 C22 C21 0.4(6) . . . . ?
C16 C17 C22 C21 176.6(4) . . . . ?
C19 C18 O2 V1X 158.0(4) . . . . ?
C17 C18 O2 V1X -19.7(7) . . . . ?
C19 C18 O2 V1 -157.7(3) . . . . ?
C17 C18 O2 V1 24.6(6) . . . . ?
O5X V1X O2 C18 -82.5(10) . . . . ?
O1 V1X O2 C18 99.7(9) . . . . ?
N2 V1X O2 C18 24.2(5) . . . . ?
N1 V1X O2 C18 169.2(4) . . . . ?
C16 N2 C23 C24 -95.5(4) . . . . ?
V1 N2 C23 C24 94.5(4) . . . . ?
V1X N2 C23 C24 60.6(5) . . . . ?
C16 N2 C23 C28 81.0(5) . . . . ?
V1 N2 C23 C28 -89.0(4) . . . . ?
V1X N2 C23 C28 -122.9(4) . . . . ?
C28 C23 C24 C25 -1.9(6) . . . . ?
N2 C23 C24 C25 174.5(4) . . . . ?
C28 C23 C24 C29 178.4(4) . . . . ?
N2 C23 C24 C29 -5.2(6) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C29 C24 C25 C26 -178.7(5) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
N2 C23 C28 C27 -175.2(4) . . . . ?
C24 C23 C28 C30 -179.3(4) . . . . ?
N2 C23 C28 C30 4.4(6) . . . . ?
C26 C27 C28 C23 -0.1(7) . . . . ?
C26 C27 C28 C30 -179.7(5) . . . . ?
N3 C31 C32 C37 -175.9(4) . . . . ?
N3 C31 C32 C33 5.9(7) . . . . ?
C37 C32 C33 O3 -177.8(4) . . . . ?
C31 C32 C33 O3 0.3(6) . . . . ?
C37 C32 C33 C34 1.4(6) . . . . ?
C31 C32 C33 C34 179.5(4) . . . . ?
O3 C33 C34 C35 177.6(4) . . . . ?
C32 C33 C34 C35 -1.7(7) . . . . ?
O3 C33 C34 Br5 -2.9(6) . . . . ?
C32 C33 C34 Br5 177.9(3) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
Br5 C34 C35 C36 -179.1(3) . . . . ?
C34 C35 C36 C37 1.1(7) . . . . ?
C34 C35 C36 Br6 -179.1(3) . . . . ?
C35 C36 C37 C32 -1.4(6) . . . . ?
Br6 C36 C37 C32 178.9(3) . . . . ?
C33 C32 C37 C36 0.1(6) . . . . ?
C31 C32 C37 C36 -178.2(4) . . . . ?
C34 C33 O3 V2 154.3(3) . . . . ?
C32 C33 O3 V2 -26.6(6) . . . . ?
C34 C33 O3 V2X -159.3(4) . . . . ?
C32 C33 O3 V2X 19.9(7) . . . . ?
C32 C31 N3 C38 -174.9(4) . . . . ?
C32 C31 N3 V2 10.5(6) . . . . ?
C32 C31 N3 V2X -24.2(6) . . . . ?
C31 N3 C38 C39 -101.8(5) . . . . ?
V2 N3 C38 C39 72.6(5) . . . . ?
V2X N3 C38 C39 107.0(4) . . . . ?
C31 N3 C38 C43 73.7(5) . . . . ?
V2 N3 C38 C43 -111.9(4) . . . . ?
V2X N3 C38 C43 -77.5(5) . . . . ?
C43 C38 C39 C40 -1.4(6) . . . . ?
N3 C38 C39 C40 173.9(4) . . . . ?
C43 C38 C39 C44 178.0(4) . . . . ?
N3 C38 C39 C44 -6.7(7) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C44 C39 C40 C41 -179.2(4) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C41 C42 C43 C38 -0.3(7) . . . . ?
C41 C42 C43 C45 177.5(5) . . . . ?
C39 C38 C43 C42 1.5(6) . . . . ?
N3 C38 C43 C42 -174.0(4) . . . . ?
C39 C38 C43 C45 -176.4(4) . . . . ?
N3 C38 C43 C45 8.2(6) . . . . ?
N4 C46 C47 C48 9.9(7) . . . . ?
N4 C46 C47 C52 -173.5(4) . . . . ?
C52 C47 C48 O4 177.5(4) . . . . ?
C46 C47 C48 O4 -6.0(7) . . . . ?
C52 C47 C48 C49 -5.3(6) . . . . ?
C46 C47 C48 C49 171.1(4) . . . . ?
O4 C48 C49 C50 -177.5(4) . . . . ?
C47 C48 C49 C50 5.2(7) . . . . ?
O4 C48 C49 Br7 0.2(6) . . . . ?
C47 C48 C49 Br7 -177.0(3) . . . . ?
C48 C49 C50 C51 -1.2(7) . . . . ?
Br7 C49 C50 C51 -178.9(3) . . . . ?
C49 C50 C51 C52 -3.0(7) . . . . ?
C49 C50 C51 Br8 176.7(3) . . . . ?
C50 C51 C52 C47 2.8(7) . . . . ?
Br8 C51 C52 C47 -176.8(3) . . . . ?
C48 C47 C52 C51 1.5(6) . . . . ?
C46 C47 C52 C51 -175.2(4) . . . . ?
C47 C48 O4 V2X 22.4(7) . . . . ?
C49 C48 O4 V2X -154.7(4) . . . . ?
C47 C48 O4 V2 -25.1(6) . . . . ?
C49 C48 O4 V2 157.8(3) . . . . ?
O6X V2X O4 C48 85.0(10) . . . . ?
O3 V2X O4 C48 -104.2(8) . . . . ?
N4 V2X O4 C48 -26.6(5) . . . . ?
N3 V2X O4 C48 -169.6(4) . . . . ?
C47 C46 N4 C53 -175.9(4) . . . . ?
C47 C46 N4 V2 13.3(6) . . . . ?
C47 C46 N4 V2X -21.8(6) . . . . ?
C46 N4 C53 C58 94.6(5) . . . . ?
V2 N4 C53 C58 -94.6(4) . . . . ?
V2X N4 C53 C58 -59.1(5) . . . . ?
C46 N4 C53 C54 -83.2(5) . . . . ?
V2 N4 C53 C54 87.5(4) . . . . ?
V2X N4 C53 C54 123.1(4) . . . . ?
C58 C53 C54 C55 1.4(6) . . . . ?
N4 C53 C54 C55 179.2(4) . . . . ?
C58 C53 C54 C59 -175.9(4) . . . . ?
N4 C53 C54 C59 1.9(6) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C59 C54 C55 C56 176.5(4) . . . . ?
C54 C55 C56 C57 0.1(7) . . . . ?
C55 C56 C57 C58 0.2(7) . . . . ?
C54 C53 C58 C57 -1.2(6) . . . . ?
N4 C53 C58 C57 -178.9(4) . . . . ?
C54 C53 C58 C60 179.9(4) . . . . ?
N4 C53 C58 C60 2.1(6) . . . . ?
C56 C57 C58 C53 0.3(7) . . . . ?
C56 C57 C58 C60 179.3(5) . . . . ?
