#------------------------------------------------------------------------------
#$Date: 2019-04-19 01:06:23 +0300 (Fri, 19 Apr 2019) $
#$Revision: 214691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123317.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_7123317
loop_
_publ_author_name
'Sindt, Ammon J.'
'Smith, Mark D.'
'Berens, Samuel'
'Vasenkov, Sergey'
'Bowers, Clifford'
'Shimizu, Linda S.'
_publ_section_title
;
 Single-crystal-to-single-crystal guest exchange in columnar assembled
 brominated triphenylamine bis-urea macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01725A
_journal_year                    2019
_chemical_formula_moiety         'C42 H36 Br2 N6 O2, 0.56(C6 H6)'
_chemical_formula_sum            'C45.38 H39.38 Br2 N6 O2'
_chemical_formula_weight         860.52
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-25 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8777(5)
_cell_length_b                   4.6345(2)
_cell_length_c                   26.7173(8)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.189
_cell_volume                     1936.28(12)
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22892
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         1.842
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8434.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             879
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+2.8319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2771
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc01725a2.cif
_cod_data_source_block           brnph3dmc_bz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7123317
_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_max   0.939
_shelx_estimated_absorpt_t_min   0.585
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-H1 = N2-H2
 0.85 with sigma of 0.02
 C2S-C1S = C3S-C2S = C3S-C1S_$2 = C2S_$2-C1S_$2 = C3S_$2-C2S_$2 = C3S_$2-C1S =
 C6S_$3-C5S_$3 = C6S_$3-C4S = C5S-C4S = C6S-C5S = C6S-C4S_$3 = C5S_$3-C4S_$3
 1.4 with sigma of 0.015
 H5S-H8
 -2.1 with sigma of 0.02
 C6S_$3-C6S \\sim C5S-C5S_$3 \\sim C4S_$3-C4S
 with sigma of 0.015
3. Restrained planarity
 C5S_$3, C4S_$3, C6S, C5S, C4S, C6S_$3
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C4S) = Uiso(C5S) = Uiso(C6S)
5. Others
 Sof(C4S)=Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=1-FVAR(1)
 Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=0.5*FVAR(2)
6.a Riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C4S(H4S), C5S(H5S), C6S(H6S)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.17727(2) 0.86530(9) 0.72092(2) 0.03819(14) Uani 1 1 d . . . .
O1 O 0.59997(13) 0.8856(5) 0.33811(9) 0.0293(5) Uani 1 1 d . . . .
N1 N 0.53251(16) 0.4564(6) 0.32047(10) 0.0216(6) Uani 1 1 d D . . .
H1 H 0.535(2) 0.279(4) 0.3223(12) 0.023(9) Uiso 1 1 d D . . .
N2 N 0.67184(16) 0.4667(6) 0.35954(10) 0.0197(6) Uani 1 1 d D . . .
H2 H 0.671(2) 0.290(4) 0.3592(12) 0.019(9) Uiso 1 1 d D . . .
N3 N 0.82384(16) 0.6711(6) 0.59609(10) 0.0295(7) Uani 1 1 d . . . .
C1 C 0.60112(17) 0.6199(7) 0.33935(10) 0.0175(6) Uani 1 1 d . . . .
C2 C 0.75336(18) 0.6042(7) 0.37831(11) 0.0236(7) Uani 1 1 d . . . .
H2A H 0.752933 0.800404 0.363611 0.028 Uiso 1 1 calc R . . .
H2B H 0.799237 0.493188 0.366256 0.028 Uiso 1 1 calc R . . .
C3 C 0.77413(18) 0.6272(7) 0.43547(11) 0.0223(7) Uani 1 1 d . . . .
C4 C 0.8482(2) 0.5158(8) 0.46303(12) 0.0296(8) Uani 1 1 d . . . .
H4 H 0.888192 0.424254 0.445579 0.035 Uiso 1 1 calc R . . .
C5 C 0.8661(2) 0.5334(8) 0.51568(12) 0.0327(8) Uani 1 1 d . . . .
H5 H 0.918139 0.456456 0.533651 0.039 Uiso 1 1 calc R . . .
C6 C 0.80863(19) 0.6626(7) 0.54211(11) 0.0243(7) Uani 1 1 d . . . .
C7 C 0.7344(2) 0.7770(9) 0.51522(14) 0.0399(9) Uani 1 1 d . . . .
H7 H 0.694741 0.869667 0.532759 0.048 Uiso 1 1 calc R . . .
C8 C 0.7172(2) 0.7578(9) 0.46270(14) 0.0414(10) Uani 1 1 d . . . .
H8 H 0.665218 0.835551 0.444797 0.050 Uiso 1 1 calc DR . . .
C9 C 0.90752(19) 0.7073(7) 0.62377(11) 0.0239(7) Uani 1 1 d . . . .
C10 C 0.9645(2) 0.8956(8) 0.60709(13) 0.0349(8) Uani 1 1 d . . . .
H10 H 0.947755 0.996168 0.575978 0.042 Uiso 1 1 calc R . . .
C11 C 1.0455(2) 0.9396(8) 0.63508(12) 0.0361(9) Uani 1 1 d . . . .
H11 H 1.084078 1.069096 0.623226 0.043 Uiso 1 1 calc R . . .
C12 C 1.0695(2) 0.7943(7) 0.68011(12) 0.0261(7) Uani 1 1 d . . . .
C13 C 1.0148(2) 0.5992(8) 0.69680(12) 0.0301(8) Uani 1 1 d . . . .
H13 H 1.032183 0.495800 0.727548 0.036 Uiso 1 1 calc R . . .
C14 C 0.9346(2) 0.5558(8) 0.66847(12) 0.0302(8) Uani 1 1 d . . . .
H14 H 0.897214 0.419734 0.679735 0.036 Uiso 1 1 calc R . . .
C15 C 0.7547(2) 0.6142(8) 0.62268(12) 0.0283(7) Uani 1 1 d . . . .
C16 C 0.74795(19) 0.7638(9) 0.66648(12) 0.0317(8) Uani 1 1 d . . . .
H16 H 0.788625 0.908606 0.678813 0.038 Uiso 1 1 calc R . . .
C17 C 0.68156(19) 0.7021(8) 0.69250(12) 0.0299(8) Uani 1 1 d . . . .
H17 H 0.677925 0.805299 0.722768 0.036 Uiso 1 1 calc R . . .
C18 C 0.62097(19) 0.4960(7) 0.67571(12) 0.0248(7) Uani 1 1 d . . . .
C19 C 0.6271(3) 0.3547(9) 0.63120(17) 0.0564(13) Uani 1 1 d . . . .
H19 H 0.585168 0.215152 0.618219 0.068 Uiso 1 1 calc R . . .
C20 C 0.6933(3) 0.4116(9) 0.60487(17) 0.0569(13) Uani 1 1 d . . . .
H20 H 0.696227 0.310175 0.574330 0.068 Uiso 1 1 calc R . . .
C21 C 0.54903(18) 0.4263(7) 0.70391(11) 0.0246(7) Uani 1 1 d . . . .
H21A H 0.543911 0.214126 0.706469 0.029 Uiso 1 1 calc R . . .
H21B H 0.563158 0.504286 0.738858 0.029 Uiso 1 1 calc R . . .
C1S C 0.5115(5) 0.066(2) 0.4514(4) 0.054(3) Uani 0.437(5) 1 d D P A 1
H1S H 0.517529 0.112362 0.417116 0.065 Uiso 0.437(5) 1 d R P A 1
C2S C 0.5110(7) 0.286(3) 0.4865(4) 0.059(3) Uani 0.437(5) 1 d D P A 1
H2S H 0.521895 0.479643 0.477626 0.071 Uiso 0.437(5) 1 d R P A 1
C3S C 0.4991(7) 0.219(2) 0.5354(4) 0.058(3) Uani 0.437(5) 1 d D P A 1
H3S H 0.494658 0.371325 0.559200 0.070 Uiso 0.437(5) 1 d R P A 1
C4S C 0.5557(13) 0.485(4) 0.4651(8) 0.041(8) Uiso 0.126(9) 1 d D P A 2
H4S H 0.593654 0.475318 0.441332 0.049 Uiso 0.126(9) 1 calc R P A 2
C5S C 0.5331(14) 0.753(2) 0.4831(10) 0.041(8) Uiso 0.126(9) 1 d D P A 2
H5S H 0.555811 0.925747 0.471540 0.049 Uiso 0.126(9) 1 calc DR P A 2
C6S C 0.4777(17) 0.768(2) 0.5179(11) 0.041(8) Uiso 0.126(9) 1 d D P A 2
H6S H 0.462417 0.949478 0.530053 0.049 Uiso 0.126(9) 1 calc R P A 2
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
C1 N1 H1 121(2) . .
C1 N1 C21 123.8(3) . 3_666
C21 N1 H1 115(2) 3_666 .
C1 N2 H2 120(2) . .
C1 N2 C2 122.3(3) . .
C2 N2 H2 117(2) . .
C6 N3 C15 119.2(3) . .
C9 N3 C6 120.9(2) . .
C9 N3 C15 119.6(2) . .
O1 C1 N1 122.9(3) . .
O1 C1 N2 122.7(3) . .
N1 C1 N2 114.4(3) . .
N2 C2 H2A 108.8 . .
N2 C2 H2B 108.8 . .
N2 C2 C3 113.9(2) . .
H2A C2 H2B 107.7 . .
C3 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
C4 C3 C2 122.1(3) . .
C4 C3 C8 117.1(3) . .
C8 C3 C2 120.7(3) . .
C3 C4 H4 119.1 . .
C3 C4 C5 121.7(3) . .
C5 C4 H4 119.1 . .
C4 C5 H5 119.8 . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C5 C6 N3 121.3(3) . .
C7 C6 N3 119.9(3) . .
C7 C6 C5 118.8(3) . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.3(3) . .
C8 C7 H7 119.8 . .
C3 C8 H8 119.2 . .
C7 C8 C3 121.7(3) . .
C7 C8 H8 119.2 . .
C10 C9 N3 120.9(3) . .
C10 C9 C14 118.3(3) . .
C14 C9 N3 120.9(3) . .
C9 C10 H10 119.5 . .
C9 C10 C11 121.1(3) . .
C11 C10 H10 119.5 . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.4(3) . .
C12 C11 H11 120.3 . .
C11 C12 Br1 120.4(3) . .
C11 C12 C13 120.6(3) . .
C13 C12 Br1 119.0(2) . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.4(3) . .
C14 C13 H13 120.3 . .
C9 C14 H14 119.4 . .
C13 C14 C9 121.2(3) . .
C13 C14 H14 119.4 . .
C16 C15 N3 120.5(3) . .
C20 C15 N3 120.8(3) . .
C20 C15 C16 118.7(3) . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.9(3) . .
C17 C16 H16 120.1 . .
C16 C17 H17 119.0 . .
C18 C17 C16 121.9(3) . .
C18 C17 H17 119.0 . .
C17 C18 C19 117.5(3) . .
C17 C18 C21 122.2(3) . .
C19 C18 C21 120.2(3) . .
C18 C19 H19 119.3 . .
C18 C19 C20 121.4(4) . .
C20 C19 H19 119.3 . .
C15 C20 C19 120.5(4) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
N1 C21 C18 112.9(3) 3_666 .
N1 C21 H21A 109.0 3_666 .
N1 C21 H21B 109.0 3_666 .
C18 C21 H21A 109.0 . .
C18 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C2S C1S H1S 119.7 . .
C2S C1S C3S 120.9(9) . 3_656
C3S C1S H1S 119.4 3_656 .
C1S C2S H2S 120.2 . .
C1S C2S C3S 119.4(10) . .
C3S C2S H2S 120.4 . .
C1S C3S C2S 119.7(10) 3_656 .
C1S C3S H3S 120.5 3_656 .
C2S C3S H3S 119.7 . .
C5S C4S H4S 120.0 . .
C6S C4S H4S 120.0 3_666 .
C6S C4S C5S 119.9(5) 3_666 .
C4S C5S H5S 120.0 . .
C6S C5S C4S 120.1(5) . .
C6S C5S H5S 120.0 . .
C4S C6S H6S 120.0 3_666 .
C5S C6S H6S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C12 1.892(3) .
O1 C1 1.232(4) .
N1 H1 0.824(18) .
N1 C1 1.351(4) .
N1 C21 1.451(4) 3_666
N2 H2 0.817(18) .
N2 C1 1.359(4) .
N2 C2 1.452(4) .
N3 C6 1.421(4) .
N3 C9 1.414(4) .
N3 C15 1.432(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.509(4) .
C3 C4 1.376(4) .
C3 C8 1.393(5) .
C4 H4 0.9500 .
C4 C5 1.388(5) .
C5 H5 0.9500 .
C5 C6 1.383(4) .
C6 C7 1.376(5) .
C7 H7 0.9500 .
C7 C8 1.385(5) .
C8 H8 0.9500 .
C9 C10 1.385(5) .
C9 C14 1.388(4) .
C10 H10 0.9500 .
C10 C11 1.387(5) .
C11 H11 0.9500 .
C11 C12 1.374(5) .
C12 C13 1.381(5) .
C13 H13 0.9500 .
C13 C14 1.378(5) .
C14 H14 0.9500 .
C15 C16 1.380(5) .
C15 C20 1.378(5) .
C16 H16 0.9500 .
C16 C17 1.389(4) .
C17 H17 0.9500 .
C17 C18 1.374(5) .
C18 C19 1.376(5) .
C18 C21 1.508(4) .
C19 H19 0.9500 .
C19 C20 1.387(5) .
C20 H20 0.9500 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C1S H1S 0.9602 .
C1S C2S 1.385(9) .
C1S C3S 1.387(9) 3_656
C2S H2S 0.9502 .
C2S C3S 1.390(9) .
C3S H3S 0.9599 .
C4S H4S 0.9500 .
C4S C5S 1.403(11) .
C4S C6S 1.392(11) 3_666
C5S H5S 0.9500 .
C5S C6S 1.387(11) .
C6S H6S 0.9500 .
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
N1 H1 O1 0.824(18) 2.10(2) 2.862(3) 153(3) 1_545 yes
N2 H2 O1 0.817(18) 2.21(2) 2.942(4) 149(3) 1_545 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_4
Br1 C12 C13 C14 177.1(3) . .
N2 C2 C3 C4 124.0(3) . .
N2 C2 C3 C8 -54.4(4) . .
N3 C6 C7 C8 -177.0(4) . .
N3 C9 C10 C11 177.6(3) . .
N3 C9 C14 C13 -177.2(3) . .
N3 C15 C16 C17 -178.6(3) . .
N3 C15 C20 C19 179.1(4) . .
C1 N2 C2 C3 102.6(3) . .
C2 N2 C1 O1 -4.1(4) . .
C2 N2 C1 N1 175.5(3) . .
C2 C3 C4 C5 -178.9(3) . .
C2 C3 C8 C7 179.0(4) . .
C3 C4 C5 C6 0.7(6) . .
C4 C3 C8 C7 0.5(6) . .
C4 C5 C6 N3 177.0(3) . .
C4 C5 C6 C7 -1.1(6) . .
C5 C6 C7 C8 1.2(6) . .
C6 N3 C9 C10 39.7(5) . .
C6 N3 C9 C14 -140.6(3) . .
C6 N3 C15 C16 -143.2(3) . .
C6 N3 C15 C20 36.2(5) . .
C6 C7 C8 C3 -0.9(6) . .
C8 C3 C4 C5 -0.4(5) . .
C9 N3 C6 C5 36.3(5) . .
C9 N3 C6 C7 -145.6(3) . .
C9 N3 C15 C16 42.8(5) . .
C9 N3 C15 C20 -137.8(4) . .
C9 C10 C11 C12 -0.1(6) . .
C10 C9 C14 C13 2.6(5) . .
C10 C11 C12 Br1 -176.6(3) . .
C10 C11 C12 C13 2.0(5) . .
C11 C12 C13 C14 -1.5(5) . .
C12 C13 C14 C9 -0.8(5) . .
C14 C9 C10 C11 -2.1(5) . .
C15 N3 C6 C5 -137.6(3) . .
C15 N3 C6 C7 40.5(5) . .
C15 N3 C9 C10 -146.5(3) . .
C15 N3 C9 C14 33.3(5) . .
C15 C16 C17 C18 -0.6(5) . .
C16 C15 C20 C19 -1.5(7) . .
C16 C17 C18 C19 -1.3(5) . .
C16 C17 C18 C21 179.6(3) . .
C17 C18 C19 C20 1.8(7) . .
C17 C18 C21 N1 104.7(4) . 3_666
C18 C19 C20 C15 -0.4(8) . .
C19 C18 C21 N1 -74.4(4) . 3_666
C20 C15 C16 C17 2.0(5) . .
C21 N1 C1 O1 1.1(4) 3_666 .
C21 N1 C1 N2 -178.5(3) 3_666 .
C21 C18 C19 C20 -179.1(4) . .
C1S C2S C3S C1S 0.5(18) . 3_656
C3S C1S C2S C3S -0.5(18) 3_656 .
C4S C5S C6S C4S -0.01(17) . 3_666
C6S C4S C5S C6S 0.01(17) 3_666 .
