#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:05:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057037.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_7057037
loop_
_publ_author_name
'Grounds, Olivia'
'Zeller, Matthias'
'Rosokha, Sergiy V.'
_publ_section_title
;
 Structural preferences in strong anion--π and halogen-bonded complexes:
 π- and σ-holes vs. frontier orbitals interaction
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10572
_journal_paper_doi               10.1039/C7NJ04843B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C21 H36 Br8 K N3 O6 S'
_chemical_formula_weight         1136.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.596(3)
_cell_angle_beta                 96.894(2)
_cell_angle_gamma                104.555(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3728(7)
_cell_length_b                   13.0176(9)
_cell_length_c                   14.4077(9)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1963
_cell_measurement_theta_min      2.9798
_cell_volume                     1787.0(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2017/1 (Sheldrick, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44229
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.257
_diffrn_reflns_theta_min         2.963
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    9.189
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         13335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0381
_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)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9284
_reflns_number_total             13335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04843b2.cif
_cod_data_source_block           RS26_0m
_cod_depositor_comments
'Adding full bibliography for 7057037--7057043.cif.'
_cod_database_code               7057037
_shelx_shelxl_version_number     2017/1
_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   0.077
_shelx_estimated_absorpt_t_max   0.141
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.1624(3) 0.2114(2) 0.4596(2) 0.0159(5) Uani 1 1 d . .
C2 C 0.5892(3) 0.4721(2) 0.8035(2) 0.0167(5) Uani 1 1 d . .
C3 C 0.0333(3) 0.2696(2) 0.8046(2) 0.0165(5) Uani 1 1 d . .
C4 C 0.6976(3) -0.0178(3) 0.3504(2) 0.0223(6) Uani 1 1 d . .
H4A H 0.649407 -0.077136 0.376177 0.027 Uiso 1 1 calc R U
H4AB H 0.773586 0.033560 0.403090 0.027 Uiso 1 1 calc R U
C5 C 0.7556(3) -0.0696(2) 0.2655(2) 0.0217(6) Uani 1 1 d . .
H5A H 0.815879 -0.110849 0.286949 0.026 Uiso 1 1 calc R U
H5AB H 0.681024 -0.122840 0.212719 0.026 Uiso 1 1 calc R U
C6 C 0.8983(3) -0.0323(2) 0.1569(2) 0.0175(6) Uani 1 1 d . .
H6A H 0.831191 -0.079577 0.097084 0.021 Uiso 1 1 calc R U
H6AB H 0.947729 -0.079204 0.181260 0.021 Uiso 1 1 calc R U
C7 C 0.9966(3) 0.0597(2) 0.1336(2) 0.0161(5) Uani 1 1 d . .
H7A H 1.062765 0.107578 0.193743 0.019 Uiso 1 1 calc R U
H7AB H 1.047414 0.027939 0.085586 0.019 Uiso 1 1 calc R U
C8 C 1.0169(3) 0.2130(2) 0.0743(2) 0.0177(6) Uani 1 1 d . .
H8A H 1.068343 0.183423 0.025678 0.021 Uiso 1 1 calc R U
H8AB H 1.082642 0.260360 0.134830 0.021 Uiso 1 1 calc R U
C9 C 0.9384(3) 0.2807(2) 0.0350(2) 0.0183(6) Uani 1 1 d . .
H9A H 1.001394 0.336444 0.013060 0.022 Uiso 1 1 calc R U
H9AB H 0.869274 0.231088 -0.022976 0.022 Uiso 1 1 calc R U
C10 C 0.5763(3) 0.1091(3) 0.4174(2) 0.0252(7) Uani 1 1 d . .
H10A H 0.561250 0.062588 0.462130 0.030 Uiso 1 1 calc R U
H10B H 0.491472 0.128341 0.401555 0.030 Uiso 1 1 calc R U
C11 C 0.6886(3) 0.2145(3) 0.4696(2) 0.0234(6) Uani 1 1 d . .
H11A H 0.666618 0.252069 0.531873 0.028 Uiso 1 1 calc R U
H11B H 0.774818 0.196971 0.484807 0.028 Uiso 1 1 calc R U
C12 C 0.7923(3) 0.3926(2) 0.4601(2) 0.0221(6) Uani 1 1 d . .
H12A H 0.880703 0.386070 0.488404 0.026 Uiso 1 1 calc R U
H12B H 0.753182 0.428414 0.514331 0.026 Uiso 1 1 calc R U
C13 C 0.8129(3) 0.4619(2) 0.3911(2) 0.0224(6) Uani 1 1 d . .
H13A H 0.723980 0.464687 0.359919 0.027 Uiso 1 1 calc R U
H13B H 0.868257 0.538741 0.427753 0.027 Uiso 1 1 calc R U
C14 C 0.9202(3) 0.4911(2) 0.2628(2) 0.0183(6) Uani 1 1 d . .
H14A H 0.992530 0.557781 0.304556 0.022 Uiso 1 1 calc R U
H14B H 0.841677 0.514897 0.240097 0.022 Uiso 1 1 calc R U
C15 C 0.9716(3) 0.4350(2) 0.1759(2) 0.0165(5) Uani 1 1 d . .
H15A H 1.005504 0.490020 0.141305 0.020 Uiso 1 1 calc R U
H15B H 1.049493 0.411316 0.200000 0.020 Uiso 1 1 calc R U
C16 C 0.4748(3) -0.0332(3) 0.2655(2) 0.0229(6) Uani 1 1 d . .
H16A H 0.421317 -0.069548 0.306994 0.028 Uiso 1 1 calc R U
H16B H 0.494919 -0.091789 0.215726 0.028 Uiso 1 1 calc R U
C17 C 0.3897(3) 0.0225(3) 0.2141(2) 0.0250(7) Uani 1 1 d . .
H17A H 0.301095 -0.031776 0.179311 0.030 Uiso 1 1 calc R U
H17B H 0.372373 0.083755 0.262863 0.030 Uiso 1 1 calc R U
C18 C 0.3801(3) 0.1184(3) 0.0979(2) 0.0237(6) Uani 1 1 d . .
H18A H 0.368192 0.182875 0.146043 0.028 Uiso 1 1 calc R U
H18B H 0.289114 0.065984 0.066305 0.028 Uiso 1 1 calc R U
C19 C 0.4502(3) 0.1563(3) 0.0225(2) 0.0232(6) Uani 1 1 d . .
H19A H 0.466790 0.092581 -0.023605 0.028 Uiso 1 1 calc R U
H19B H 0.392312 0.187781 -0.015172 0.028 Uiso 1 1 calc R U
C20 C 0.6407(3) 0.2832(3) 0.0005(2) 0.0207(6) Uani 1 1 d . .
H20A H 0.578481 0.312311 -0.036092 0.025 Uiso 1 1 calc R U
H20B H 0.663844 0.224288 -0.046898 0.025 Uiso 1 1 calc R U
C21 C 0.7678(3) 0.3752(3) 0.0539(2) 0.0207(6) Uani 1 1 d . .
H21A H 0.808385 0.409829 0.006292 0.025 Uiso 1 1 calc R U
H21B H 0.743147 0.432784 0.101726 0.025 Uiso 1 1 calc R U
N1 N 0.1372(3) 0.3138(2) 0.8563(2) 0.0248(6) Uani 1 1 d . .
N2 N 0.6035(2) 0.0436(2) 0.32674(17) 0.0174(5) Uani 1 1 d . .
N3 N 0.8703(2) 0.33828(18) 0.10582(16) 0.0136(4) Uani 1 1 d . .
O1 O 0.8303(2) 0.01421(16) 0.22950(15) 0.0177(4) Uani 1 1 d . .
O2 O 0.92559(19) 0.12389(16) 0.09466(14) 0.0161(4) Uani 1 1 d . .
O3 O 0.7030(2) 0.28530(17) 0.40846(15) 0.0206(4) Uani 1 1 d . .
O4 O 0.8800(2) 0.41524(15) 0.31814(14) 0.0171(4) Uani 1 1 d . .
O5 O 0.4590(2) 0.06518(17) 0.14633(15) 0.0189(4) Uani 1 1 d . .
O6 O 0.5755(2) 0.23816(18) 0.06967(14) 0.0195(4) Uani 1 1 d . .
S1 S -0.11510(8) 0.20242(6) 0.72921(6) 0.02109(15) Uani 1 1 d . .
Br1 Br 0.06538(3) 0.20956(2) 0.56633(2) 0.01811(7) Uani 1 1 d . .
Br2 Br 0.08084(3) 0.28383(2) 0.37614(2) 0.02162(7) Uani 1 1 d . .
Br3 Br 0.14785(3) 0.06015(2) 0.38782(2) 0.01746(7) Uani 1 1 d . .
Br4 Br 0.35141(3) 0.29649(3) 0.50952(3) 0.03092(8) Uani 1 1 d . .
Br5 Br 0.40440(3) 0.39814(2) 0.80730(2) 0.01960(7) Uani 1 1 d . .
Br6 Br 0.59343(4) 0.55557(3) 0.70918(2) 0.02864(8) Uani 1 1 d . .
Br7 Br 0.68836(3) 0.36379(2) 0.76753(2) 0.01996(7) Uani 1 1 d . .
Br8 Br 0.67780(3) 0.57193(2) 0.93223(2) 0.01910(7) Uani 1 1 d . .
K32 K 0.73527(6) 0.19187(5) 0.21508(4) 0.01375(11) Uani 1 1 d . .
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'
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'
S S 0.1246 0.1234 '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'
K K 0.2009 0.2494 '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_3
Br4 C1 Br3 110.37(13) .
Br4 C1 Br1 110.28(13) .
Br3 C1 Br1 109.12(13) .
Br4 C1 Br2 108.37(13) .
Br3 C1 Br2 110.92(13) .
Br1 C1 Br2 107.74(13) .
Br5 C2 Br8 108.87(14) .
Br5 C2 Br6 110.74(14) .
Br8 C2 Br6 109.51(14) .
Br5 C2 Br7 110.30(14) .
Br8 C2 Br7 108.58(13) .
Br6 C2 Br7 108.80(14) .
N1 C3 S1 178.3(3) .
N2 C4 C5 114.7(2) .
N2 C4 H4A 108.6 .
C5 C4 H4A 108.6 .
N2 C4 H4AB 108.6 .
C5 C4 H4AB 108.6 .
H4A C4 H4AB 107.6 .
O1 C5 C4 109.9(2) .
O1 C5 H5A 109.7 .
C4 C5 H5A 109.7 .
O1 C5 H5AB 109.7 .
C4 C5 H5AB 109.7 .
H5A C5 H5AB 108.2 .
O1 C6 C7 109.3(2) .
O1 C6 H6A 109.8 .
C7 C6 H6A 109.8 .
O1 C6 H6AB 109.8 .
C7 C6 H6AB 109.8 .
H6A C6 H6AB 108.3 .
O2 C7 C6 109.9(2) .
O2 C7 H7A 109.7 .
C6 C7 H7A 109.7 .
O2 C7 H7AB 109.7 .
C6 C7 H7AB 109.7 .
H7A C7 H7AB 108.2 .
O2 C8 C9 109.4(2) .
O2 C8 H8A 109.8 .
C9 C8 H8A 109.8 .
O2 C8 H8AB 109.8 .
C9 C8 H8AB 109.8 .
H8A C8 H8AB 108.2 .
N3 C9 C8 114.0(2) .
N3 C9 H9A 108.7 .
C8 C9 H9A 108.7 .
N3 C9 H9AB 108.7 .
C8 C9 H9AB 108.7 .
H9A C9 H9AB 107.6 .
N2 C10 C11 114.0(3) .
N2 C10 H10A 108.8 .
C11 C10 H10A 108.8 .
N2 C10 H10B 108.8 .
C11 C10 H10B 108.8 .
H10A C10 H10B 107.6 .
O3 C11 C10 108.9(2) .
O3 C11 H11A 109.9 .
C10 C11 H11A 109.9 .
O3 C11 H11B 109.9 .
C10 C11 H11B 109.9 .
H11A C11 H11B 108.3 .
O3 C12 C13 109.3(2) .
O3 C12 H12A 109.8 .
C13 C12 H12A 109.8 .
O3 C12 H12B 109.8 .
C13 C12 H12B 109.8 .
H12A C12 H12B 108.3 .
O4 C13 C12 109.6(2) .
O4 C13 H13A 109.8 .
C12 C13 H13A 109.8 .
O4 C13 H13B 109.8 .
C12 C13 H13B 109.8 .
H13A C13 H13B 108.2 .
O4 C14 C15 109.5(2) .
O4 C14 H14A 109.8 .
C15 C14 H14A 109.8 .
O4 C14 H14B 109.8 .
C15 C14 H14B 109.8 .
H14A C14 H14B 108.2 .
N3 C15 C14 114.6(2) .
N3 C15 H15A 108.6 .
C14 C15 H15A 108.6 .
N3 C15 H15B 108.6 .
C14 C15 H15B 108.6 .
H15A C15 H15B 107.6 .
N2 C16 C17 113.6(3) .
N2 C16 H16A 108.8 .
C17 C16 H16A 108.8 .
N2 C16 H16B 108.8 .
C17 C16 H16B 108.8 .
H16A C16 H16B 107.7 .
O5 C17 C16 109.7(2) .
O5 C17 H17A 109.7 .
C16 C17 H17A 109.7 .
O5 C17 H17B 109.7 .
C16 C17 H17B 109.7 .
H17A C17 H17B 108.2 .
O5 C18 C19 109.5(2) .
O5 C18 H18A 109.8 .
C19 C18 H18A 109.8 .
O5 C18 H18B 109.8 .
C19 C18 H18B 109.8 .
H18A C18 H18B 108.2 .
O6 C19 C18 109.1(2) .
O6 C19 H19A 109.9 .
C18 C19 H19A 109.9 .
O6 C19 H19B 109.9 .
C18 C19 H19B 109.9 .
H19A C19 H19B 108.3 .
O6 C20 C21 109.3(2) .
O6 C20 H20A 109.8 .
C21 C20 H20A 109.8 .
O6 C20 H20B 109.8 .
C21 C20 H20B 109.8 .
H20A C20 H20B 108.3 .
N3 C21 C20 113.7(2) .
N3 C21 H21A 108.8 .
C20 C21 H21A 108.8 .
N3 C21 H21B 108.8 .
C20 C21 H21B 108.8 .
H21A C21 H21B 107.7 .
C4 N2 C10 109.7(2) .
C4 N2 C16 110.7(2) .
C10 N2 C16 109.3(2) .
C4 N2 K32 107.37(16) .
C10 N2 K32 110.71(17) .
C16 N2 K32 109.00(16) .
C15 N3 C9 108.9(2) .
C15 N3 C21 109.5(2) .
C9 N3 C21 109.4(2) .
C15 N3 K32 108.52(15) .
C9 N3 K32 111.45(16) .
C21 N3 K32 109.03(16) .
C5 O1 C6 110.3(2) .
C5 O1 K32 120.57(16) .
C6 O1 K32 119.83(15) .
C7 O2 C8 110.8(2) .
C7 O2 K32 112.35(15) .
C8 O2 K32 114.03(15) .
C11 O3 C12 111.0(2) .
C11 O3 K32 116.70(17) .
C12 O3 K32 116.58(16) .
C13 O4 C14 109.4(2) .
C13 O4 K32 111.86(16) .
C14 O4 K32 118.25(16) .
C17 O5 C18 110.2(2) .
C17 O5 K32 116.98(17) .
C18 O5 K32 113.34(16) .
C19 O6 C20 110.8(2) .
C19 O6 K32 116.50(16) .
C20 O6 K32 118.28(16) .
C1 Br2 K32 130.32(9) 1_455
O1 K32 O6 135.59(7) .
O1 K32 O4 123.05(6) .
O6 K32 O4 96.40(6) .
O1 K32 O5 95.67(6) .
O6 K32 O5 60.16(6) .
O4 K32 O5 136.52(6) .
O1 K32 O3 103.35(6) .
O6 K32 O3 114.59(6) .
O4 K32 O3 60.03(6) .
O5 K32 O3 94.91(6) .
O1 K32 O2 59.04(5) .
O6 K32 O2 96.23(6) .
O4 K32 O2 102.03(6) .
O5 K32 O2 115.66(6) .
O3 K32 O2 144.91(6) .
O1 K32 N3 118.15(6) .
O6 K32 N3 61.15(6) .
O4 K32 N3 61.19(6) .
O5 K32 N3 120.00(6) .
O3 K32 N3 119.87(6) .
O2 K32 N3 60.19(6) .
O1 K32 N2 61.07(6) .
O6 K32 N2 119.79(7) .
O4 K32 N2 118.60(6) .
O5 K32 N2 60.86(6) .
O3 K32 N2 60.15(6) .
O2 K32 N2 119.16(6) .
N3 K32 N2 179.03(7) .
O1 K32 Br2 67.68(5) 1_655
O6 K32 Br2 143.93(5) 1_655
O4 K32 Br2 55.43(4) 1_655
O5 K32 Br2 155.77(4) 1_655
O3 K32 Br2 73.29(4) 1_655
O2 K32 Br2 71.87(4) 1_655
N3 K32 Br2 84.03(5) 1_655
N2 K32 Br2 95.09(5) 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Br4 1.938(3) .
C1 Br3 1.938(3) .
C1 Br1 1.938(3) .
C1 Br2 1.944(3) .
C2 Br5 1.931(3) .
C2 Br8 1.937(3) .
C2 Br6 1.940(3) .
C2 Br7 1.949(3) .
C3 N1 1.152(4) .
C3 S1 1.661(3) .
C4 N2 1.468(4) .
C4 C5 1.510(4) .
C4 H4A 0.9900 .
C4 H4AB 0.9900 .
C5 O1 1.420(3) .
C5 H5A 0.9900 .
C5 H5AB 0.9900 .
C6 O1 1.425(3) .
C6 C7 1.503(4) .
C6 H6A 0.9900 .
C6 H6AB 0.9900 .
C7 O2 1.415(3) .
C7 H7A 0.9900 .
C7 H7AB 0.9900 .
C8 O2 1.419(3) .
C8 C9 1.504(4) .
C8 H8A 0.9900 .
C8 H8AB 0.9900 .
C9 N3 1.469(4) .
C9 H9A 0.9900 .
C9 H9AB 0.9900 .
C10 N2 1.469(4) .
C10 C11 1.508(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O3 1.421(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O3 1.422(4) .
C12 C13 1.502(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O4 1.423(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O4 1.433(3) .
C14 C15 1.510(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N3 1.467(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N2 1.470(4) .
C16 C17 1.513(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O5 1.422(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O5 1.424(4) .
C18 C19 1.495(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O6 1.419(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O6 1.432(3) .
C20 C21 1.504(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N3 1.472(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
N2 K32 2.992(2) .
N3 K32 2.962(2) .
O1 K32 2.775(2) .
O2 K32 2.936(2) .
O3 K32 2.842(2) .
O4 K32 2.830(2) .
O5 K32 2.835(2) .
O6 K32 2.793(2) .
Br2 K32 3.7567(7) 1_455
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
N2 C4 C5 O1 60.8(3)
O1 C6 C7 O2 -62.1(3)
O2 C8 C9 N3 65.7(3)
N2 C10 C11 O3 63.1(3)
O3 C12 C13 O4 -64.5(3)
O4 C14 C15 N3 62.6(3)
N2 C16 C17 O5 64.7(3)
O5 C18 C19 O6 -64.2(3)
O6 C20 C21 N3 62.9(3)
C5 C4 N2 C10 -168.2(3)
C5 C4 N2 C16 71.0(3)
C5 C4 N2 K32 -47.8(3)
C11 C10 N2 C4 77.9(3)
C11 C10 N2 C16 -160.5(3)
C11 C10 N2 K32 -40.4(3)
C17 C16 N2 C4 -163.2(2)
C17 C16 N2 C10 75.8(3)
C17 C16 N2 K32 -45.3(3)
C14 C15 N3 C9 -170.2(2)
C14 C15 N3 C21 70.2(3)
C14 C15 N3 K32 -48.7(3)
C8 C9 N3 C15 76.0(3)
C8 C9 N3 C21 -164.3(2)
C8 C9 N3 K32 -43.7(3)
C20 C21 N3 C15 -164.7(2)
C20 C21 N3 C9 76.0(3)
C20 C21 N3 K32 -46.1(3)
C4 C5 O1 C6 173.3(2)
C4 C5 O1 K32 -40.1(3)
C7 C6 O1 C5 -169.5(2)
C7 C6 O1 K32 43.7(3)
C6 C7 O2 C8 178.6(2)
C6 C7 O2 K32 49.7(2)
C9 C8 O2 C7 -178.9(2)
C9 C8 O2 K32 -50.9(3)
C10 C11 O3 C12 170.7(2)
C10 C11 O3 K32 -52.5(3)
C13 C12 O3 C11 175.8(2)
C13 C12 O3 K32 38.9(3)
C12 C13 O4 C14 -170.2(2)
C12 C13 O4 K32 56.8(3)
C15 C14 O4 C13 -171.3(2)
C15 C14 O4 K32 -41.7(3)
C16 C17 O5 C18 -179.7(3)
C16 C17 O5 K32 -48.3(3)
C19 C18 O5 C17 -176.4(3)
C19 C18 O5 K32 50.3(3)
C18 C19 O6 C20 -175.3(2)
C18 C19 O6 K32 45.7(3)
C21 C20 O6 C19 175.9(2)
C21 C20 O6 K32 -45.9(3)
