#------------------------------------------------------------------------------
#$Date: 2021-10-12 03:57:54 +0300 (Tue, 12 Oct 2021) $
#$Revision: 269895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243727.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_7243727
loop_
_publ_author_name
'Islam, Md Faizul'
'Sindt, Ammon J.'
'Hossain, Muhammad Saddam'
'Ayare, Pooja J.'
'Smith, Mark D.'
'Vannucci, Aaron K.'
'Garashchuk, Sophya'
'Shimizu, Linda S.'
_publ_section_title
;
   Assembled triphenylamine bis-urea macrocycles: Exploring
 photodriven electron transfer from host to guests. 
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03000K
_journal_year                    2021
_chemical_formula_moiety         'C42 H36 Br2 N6 O2, 0.31(C6 H2 Cl2 O2)'
_chemical_formula_sum            'C43.88 H36.62 Br2 Cl0.62 N6 O2.62'
_chemical_formula_weight         871.89
_chemical_name_common
'supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and 2,5-dichlorobenzoquinone'
_chemical_properties_physical    Light-sensitive
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.354(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.782(5)
_cell_length_b                   4.6143(15)
_cell_length_c                   26.780(9)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      2.200
_cell_volume                     1918.4(11)
_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    'ShelXT (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1100
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.080
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         2.200
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1360 before and 0.0535 after correction. 
The Ratio of minimum to maximum transmission is 0.8835. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       needle
_exptl_crystal_F_000             887
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0514
_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)+(0.0461P)²+2.1342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2292
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cp03000k3.cif
_cod_data_source_block           brtpamc_clbq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1918.5(11)
_cod_database_code               7243727
_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   0.957
_shelx_estimated_absorpt_t_min   0.488
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1S-C2S
 1.22 with sigma of 0.015
 C2S-C1S
 1.496 with sigma of 0.015
 C3S_$2-C1S
 1.476 with sigma of 0.01
 C3S-C2S
 1.34 with sigma of 0.015
 Cl1S-C1S
 1.71 with sigma of 0.015
 N1-H1 = N2-H2
 0.87 with sigma of 0.02
3. Others
 Sof(Cl1S)=Sof(O1S)=Sof(C1S)=Sof(C2S)=Sof(C3S)=Sof(H3S)=FVAR(1)
4.a Riding coordinates:
 C3S(H3S)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B)
4.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)
;
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.17601(3) 0.86151(13) 0.72153(2) 0.03144(18) Uani 1 1 d . . . . .
O1 O 0.60263(19) 0.8874(8) 0.33635(12) 0.0258(8) Uani 1 1 d . . . . .
N1 N 0.5339(2) 0.4585(9) 0.31863(15) 0.0221(10) Uani 1 1 d D . . . .
H1 H 0.537(3) 0.276(5) 0.3238(16) 0.009(12) Uiso 1 1 d D . . . .
N2 N 0.6741(2) 0.4688(9) 0.35794(14) 0.0172(9) Uani 1 1 d D . . . .
H2 H 0.669(3) 0.284(5) 0.3568(18) 0.021(15) Uiso 1 1 d D . . . .
N3 N 0.8211(2) 0.6720(10) 0.59514(13) 0.0254(10) Uani 1 1 d . . . . .
C1 C 0.6030(3) 0.6206(12) 0.33760(15) 0.0164(10) Uani 1 1 d . . . . .
C2 C 0.7558(3) 0.6067(12) 0.37802(15) 0.0198(11) Uani 1 1 d . . . . .
H2A H 0.755854 0.804233 0.363615 0.024 Uiso 1 1 calc R . . . .
H2B H 0.802600 0.495782 0.366679 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7747(2) 0.6277(11) 0.43502(15) 0.0160(10) Uani 1 1 d . . . . .
C4 C 0.8488(3) 0.5166(12) 0.46294(17) 0.0247(12) Uani 1 1 d . . . . .
H4 H 0.889818 0.427546 0.445926 0.030 Uiso 1 1 calc R . . . .
C5 C 0.8653(3) 0.5315(12) 0.51601(16) 0.0246(12) Uani 1 1 d . . . . .
H5 H 0.916988 0.451916 0.534631 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8069(3) 0.6611(11) 0.54112(16) 0.0232(11) Uani 1 1 d . . . . .
C7 C 0.7335(3) 0.7795(12) 0.51326(17) 0.0325(14) Uani 1 1 d . . . . .
H7 H 0.693484 0.875373 0.530178 0.039 Uiso 1 1 calc R . . . .
C8 C 0.7172(3) 0.7609(12) 0.46111(17) 0.0305(13) Uani 1 1 d . . . . .
H8 H 0.665453 0.840953 0.442651 0.037 Uiso 1 1 calc R . . . .
C9 C 0.9052(3) 0.7077(11) 0.62307(16) 0.0225(12) Uani 1 1 d . . . . .
C10 C 0.9626(3) 0.8942(13) 0.60719(18) 0.0358(14) Uani 1 1 d . . . . .
H10 H 0.946223 0.994988 0.576019 0.043 Uiso 1 1 calc R . . . .
C11 C 1.0431(3) 0.9385(12) 0.63526(18) 0.0339(14) Uani 1 1 d . . . . .
H11 H 1.081897 1.070070 0.623941 0.041 Uiso 1 1 calc R . . . .
C12 C 1.0668(3) 0.7895(11) 0.68014(16) 0.0214(12) Uani 1 1 d . . . . .
C13 C 1.0124(3) 0.5974(12) 0.69646(16) 0.0272(13) Uani 1 1 d . . . . .
H13 H 1.029869 0.495217 0.727389 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9319(3) 0.5519(12) 0.66790(17) 0.0275(13) Uani 1 1 d . . . . .
H14 H 0.894273 0.414013 0.678715 0.033 Uiso 1 1 calc R . . . .
C15 C 0.7519(3) 0.6149(12) 0.62116(16) 0.0229(11) Uani 1 1 d . . . . .
C16 C 0.7462(3) 0.7619(12) 0.66528(18) 0.0289(13) Uani 1 1 d . . . . .
H16 H 0.787548 0.906211 0.677652 0.035 Uiso 1 1 calc R . . . .
C17 C 0.6806(3) 0.7005(12) 0.69161(18) 0.0266(13) Uani 1 1 d . . . . .
H17 H 0.678193 0.802333 0.722158 0.032 Uiso 1 1 calc R . . . .
C18 C 0.6194(3) 0.4977(11) 0.67484(16) 0.0219(11) Uani 1 1 d . . . . .
C19 C 0.6242(4) 0.3554(13) 0.62992(18) 0.0403(14) Uani 1 1 d . . . . .
H19 H 0.581461 0.216713 0.616879 0.048 Uiso 1 1 calc R . . . .
C20 C 0.6904(3) 0.4121(12) 0.60373(18) 0.0362(14) Uani 1 1 d . . . . .
H20 H 0.693242 0.309128 0.573355 0.043 Uiso 1 1 calc R . . . .
C21 C 0.5486(3) 0.4241(12) 0.70373(17) 0.0258(12) Uani 1 1 d . . . . .
H21A H 0.543717 0.210677 0.705663 0.031 Uiso 1 1 calc R . . . .
H21B H 0.564649 0.498421 0.738843 0.031 Uiso 1 1 calc R . . . .
Cl1S Cl 0.5204(3) 1.1564(12) 0.47528(18) 0.0420(14) Uiso 0.312(3) 1 d D . P . .
O1S O 0.4720(7) 0.901(3) 0.5649(4) 0.037(3) Uiso 0.312(3) 1 d D . P . .
C1S C 0.5103(9) 0.801(2) 0.4890(5) 0.025(4) Uiso 0.312(3) 1 d D . P . .
C2S C 0.4823(10) 0.704(3) 0.5369(5) 0.029(4) Uiso 0.312(3) 1 d D . P . .
C3S C 0.4757(9) 0.420(3) 0.5468(5) 0.026(4) Uiso 0.312(3) 1 d D . P . .
H3S H 0.460475 0.362603 0.578400 0.031 Uiso 0.312(3) 1 d R . P . .
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'
Cl Cl 0.1484 0.1585 '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
C1 N1 H1 118(3) . . ?
C1 N1 C21 124.1(4) . 3_666 ?
C21 N1 H1 117(3) 3_666 . ?
C1 N2 H2 116(3) . . ?
C1 N2 C2 122.7(4) . . ?
C2 N2 H2 121(3) . . ?
C9 N3 C6 120.2(3) . . ?
C9 N3 C15 119.6(3) . . ?
C15 N3 C6 119.8(4) . . ?
O1 C1 N1 123.1(4) . . ?
O1 C1 N2 121.9(4) . . ?
N1 C1 N2 115.0(5) . . ?
N2 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
N2 C2 C3 113.9(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 C8 117.6(4) . . ?
C8 C3 C2 120.8(4) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N3 121.1(4) . . ?
C5 C6 C7 118.8(4) . . ?
C7 C6 N3 120.1(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.3(4) . . ?
C7 C8 H8 119.3 . . ?
C10 C9 N3 121.3(4) . . ?
C10 C9 C14 118.3(4) . . ?
C14 C9 N3 120.3(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 Br1 119.8(4) . . ?
C13 C12 Br1 119.0(3) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 N3 120.2(4) . . ?
C20 C15 N3 121.3(4) . . ?
C20 C15 C16 118.5(4) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 117.7(4) . . ?
C17 C18 C21 122.2(4) . . ?
C19 C18 C21 120.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 120.7(5) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N1 C21 C18 113.6(4) 3_666 . ?
N1 C21 H21A 108.8 3_666 . ?
N1 C21 H21B 108.8 3_666 . ?
C18 C21 H21A 108.8 . . ?
C18 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C2S C1S Cl1S 122.0(10) . . ?
C3S C1S Cl1S 120.6(10) 3_666 . ?
C3S C1S C2S 117.4(10) 3_666 . ?
O1S C2S C1S 113.4(12) . . ?
O1S C2S C3S 126.0(13) . . ?
C3S C2S C1S 120.4(11) . . ?
Cl1S C3S H3S 122.8 3_676 . ?
C1S C3S Cl1S 117.9(9) 3_666 3_676 ?
C1S C3S H3S 119.1 3_666 . ?
C2S C3S C1S 122.1(12) . 3_666 ?
C2S C3S H3S 118.8 . . ?
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 C12 1.903(4) . ?
O1 C1 1.232(6) . ?
N1 H1 0.854(19) . ?
N1 C1 1.344(6) . ?
N1 C21 1.438(6) 3_666 ?
N2 H2 0.857(19) . ?
N2 C1 1.351(6) . ?
N2 C2 1.452(6) . ?
N3 C6 1.425(5) . ?
N3 C9 1.411(6) . ?
N3 C15 1.422(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(6) . ?
C3 C4 1.369(6) . ?
C3 C8 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(6) . ?
C6 C7 1.374(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(7) . ?
C9 C14 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(7) . ?
C12 C13 1.360(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(6) . ?
C15 C20 1.368(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(7) . ?
C18 C19 1.385(7) . ?
C18 C21 1.507(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(7) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cl1S C1S 1.693(11) . ?
O1S C2S 1.207(12) . ?
C1S C2S 1.499(12) . ?
C1S C3S 1.442(9) 3_666 ?
C2S C3S 1.345(13) . ?
C3S H3S 0.9582 . ?
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 0.854(19) 2.07(3) 2.857(6) 153(4) 1_545 yes
N2 H2 O1 0.857(19) 2.13(3) 2.927(5) 154(4) 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C12 C13 C14 177.4(4) . . . . ?
N2 C2 C3 C4 124.5(5) . . . . ?
N2 C2 C3 C8 -55.5(7) . . . . ?
N3 C6 C7 C8 -177.4(5) . . . . ?
N3 C9 C10 C11 177.3(5) . . . . ?
N3 C9 C14 C13 -176.8(4) . . . . ?
N3 C15 C16 C17 -177.9(4) . . . . ?
N3 C15 C20 C19 178.9(5) . . . . ?
C1 N2 C2 C3 101.6(5) . . . . ?
C2 N2 C1 O1 -2.4(6) . . . . ?
C2 N2 C1 N1 177.0(4) . . . . ?
C2 C3 C4 C5 -178.7(5) . . . . ?
C2 C3 C8 C7 179.5(5) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C3 C8 C7 -0.4(8) . . . . ?
C4 C5 C6 N3 178.2(5) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C5 C6 C7 C8 2.1(8) . . . . ?
C6 N3 C9 C10 40.3(7) . . . . ?
C6 N3 C9 C14 -139.6(5) . . . . ?
C6 N3 C15 C16 -145.1(5) . . . . ?
C6 N3 C15 C20 35.9(7) . . . . ?
C6 C7 C8 C3 -1.2(9) . . . . ?
C8 C3 C4 C5 1.2(8) . . . . ?
C9 N3 C6 C5 35.8(7) . . . . ?
C9 N3 C6 C7 -144.7(5) . . . . ?
C9 N3 C15 C16 41.8(7) . . . . ?
C9 N3 C15 C20 -137.3(5) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C10 C9 C14 C13 3.3(7) . . . . ?
C10 C11 C12 Br1 -176.8(4) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 C9 -1.7(7) . . . . ?
C14 C9 C10 C11 -2.8(8) . . . . ?
C15 N3 C6 C5 -137.3(5) . . . . ?
C15 N3 C6 C7 42.2(7) . . . . ?
C15 N3 C9 C10 -146.6(5) . . . . ?
C15 N3 C9 C14 33.5(7) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C15 C20 C19 -0.2(8) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C16 C17 C18 C21 178.7(5) . . . . ?
C17 C18 C19 C20 1.7(8) . . . . ?
C17 C18 C21 N1 105.0(5) . . . 3_666 ?
C18 C19 C20 C15 -1.3(9) . . . . ?
C19 C18 C21 N1 -75.7(6) . . . 3_666 ?
C20 C15 C16 C17 1.2(8) . . . . ?
C21 N1 C1 O1 -2.0(7) 3_666 . . . ?
C21 N1 C1 N2 178.6(4) 3_666 . . . ?
C21 C18 C19 C20 -177.7(5) . . . . ?
