#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:02:20 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241547.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_7241547
loop_
_publ_author_name
'Chojnacki, Jarosław'
'Mońka, Michał'
'Serdiuk, Illia E.'
'Bojarski, Piotr'
'Połoński, Tadeusz'
'Olszewska, Teresa'
_publ_section_title
;
 Copper(i) halide cluster-based coordination polymers modulated by chiral
 ditopic dithiodianthranilide ligands: synthesis, crystal structure and
 photoluminescence
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              299
_journal_page_last               307
_journal_paper_doi               10.1039/D0CE01589J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H22 Br2 Cu2 N2 S2'
_chemical_formula_sum            'C28 H22 Br2 Cu2 N2 S2'
_chemical_formula_weight         737.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.021(9)
_cell_angle_beta                 107.195(9)
_cell_angle_gamma                98.463(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6426(12)
_cell_length_b                   11.6334(14)
_cell_length_c                   12.1551(15)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.94
_cell_volume                     1319.1(3)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area LANA 1.71.6.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12200
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.166
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.2934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0309
_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)+(0.0535P)²+0.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5508
_reflns_number_total             6508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01589j2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7241541--7241550.cif.'
_cod_database_code               7241547
_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   0.699
_shelx_estimated_absorpt_t_min   0.513
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.02722(2) 0.80834(2) 0.22317(2) 0.01905(7) Uani 1 1 d . . . . .
Br2 Br -0.01606(2) 0.84772(2) 0.53443(2) 0.01487(6) Uani 1 1 d . . . . .
Cu1 Cu 0.90430(3) 0.91384(3) 0.35321(3) 0.02033(8) Uani 1 1 d . . . . .
Cu2 Cu 0.15002(3) 0.83259(3) 0.43058(3) 0.01833(8) Uani 1 1 d . . . . .
S1 S 0.68786(6) 0.90537(6) 0.25357(6) 0.01514(12) Uani 1 1 d . . . . .
S2 S 0.36633(6) 0.85125(6) 0.53116(6) 0.01900(13) Uani 1 1 d . . . . .
N1 N 0.4416(2) 0.77253(18) 0.21006(18) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.55958(19) 0.75762(18) 0.47110(18) 0.0119(4) Uani 1 1 d . . . . .
C1 C 0.5761(2) 0.7847(2) 0.2481(2) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.6247(2) 0.6856(2) 0.2886(2) 0.0124(4) Uani 1 1 d . . . . .
C3 C 0.6883(3) 0.6088(2) 0.2221(2) 0.0174(5) Uani 1 1 d . . . . .
H3 H 0.696994 0.617804 0.149466 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7386(3) 0.5196(2) 0.2623(3) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.780291 0.466712 0.216238 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7285(3) 0.5072(2) 0.3688(2) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.763413 0.445992 0.395700 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6673(2) 0.5841(2) 0.4373(2) 0.0155(4) Uani 1 1 d . . . . .
H6 H 0.662476 0.577187 0.511896 0.019 Uiso 1 1 calc R . . . .
C7 C 0.6136(2) 0.6711(2) 0.3948(2) 0.0128(4) Uani 1 1 d . . . . .
C8 C 0.6611(2) 0.8533(2) 0.5886(2) 0.0142(4) Uani 1 1 d . . . . .
H8A H 0.631398 0.931659 0.605208 0.017 Uiso 1 1 calc R . . . .
H8B H 0.749312 0.871109 0.577320 0.017 Uiso 1 1 calc R . . . .
C9 C 0.6835(2) 0.8175(2) 0.7015(2) 0.0149(5) Uani 1 1 d . . . . .
C10 C 0.7941(3) 0.8915(2) 0.8083(3) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.855226 0.959181 0.807397 0.028 Uiso 1 1 calc R . . . .
C11 C 0.8165(3) 0.8677(3) 0.9169(2) 0.0271(6) Uani 1 1 d . . . . .
H11 H 0.892146 0.919428 0.989954 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7279(3) 0.7682(3) 0.9184(3) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.742071 0.752357 0.992655 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6198(3) 0.6928(3) 0.8119(3) 0.0223(5) Uani 1 1 d . . . . .
H13 H 0.560767 0.623386 0.812320 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5960(3) 0.7173(2) 0.7035(2) 0.0180(5) Uani 1 1 d . . . . .
H14 H 0.519966 0.665528 0.630844 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4271(2) 0.7549(2) 0.4369(2) 0.0132(4) Uani 1 1 d . . . . .
C16 C 0.3340(2) 0.6608(2) 0.3136(2) 0.0137(4) Uani 1 1 d . . . . .
C17 C 0.2286(2) 0.5672(2) 0.3058(3) 0.0184(5) Uani 1 1 d . . . . .
H17 H 0.218134 0.562743 0.379411 0.022 Uiso 1 1 calc R . . . .
C18 C 0.1399(3) 0.4813(3) 0.1913(3) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.068247 0.418472 0.186622 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1550(3) 0.4863(2) 0.0830(3) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.095184 0.425838 0.004670 0.027 Uiso 1 1 calc R . . . .
C20 C 0.2573(3) 0.5797(2) 0.0894(2) 0.0174(5) Uani 1 1 d . . . . .
H20 H 0.266716 0.584400 0.015416 0.021 Uiso 1 1 calc R . . . .
C21 C 0.3464(2) 0.6667(2) 0.2047(2) 0.0132(4) Uani 1 1 d . . . . .
C22 C 0.3781(2) 0.8685(2) 0.1752(2) 0.0139(4) Uani 1 1 d . . . . .
H22A H 0.446543 0.950762 0.217642 0.017 Uiso 1 1 calc R . . . .
H22B H 0.301845 0.875182 0.205609 0.017 Uiso 1 1 calc R . . . .
C23 C 0.3250(2) 0.8402(2) 0.0374(2) 0.0138(4) Uani 1 1 d . . . . .
C24 C 0.1844(2) 0.8126(2) -0.0274(2) 0.0179(5) Uani 1 1 d . . . . .
H24 H 0.122607 0.805878 0.014343 0.021 Uiso 1 1 calc R . . . .
C25 C 0.1350(3) 0.7952(2) -0.1528(2) 0.0203(5) Uani 1 1 d . . . . .
H25 H 0.039828 0.778065 -0.195995 0.024 Uiso 1 1 calc R . . . .
C26 C 0.2250(3) 0.8028(2) -0.2146(2) 0.0203(5) Uani 1 1 d . . . . .
H26 H 0.191467 0.789774 -0.300376 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3642(3) 0.8297(3) -0.1505(2) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.425756 0.835445 -0.192655 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4140(3) 0.8481(2) -0.0262(2) 0.0188(5) Uani 1 1 d . . . . .
H28 H 0.509378 0.866190 0.016505 0.023 Uiso 1 1 calc R . . . .
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
Cu2 Br1 Cu1 73.231(16) . 1_455 ?
Cu1 Br2 Cu1 81.050(17) 1_455 2_676 ?
Cu2 Br2 Cu1 89.212(16) . 2_676 ?
Cu2 Br2 Cu1 71.639(14) . 1_455 ?
Br1 Cu1 Br2 112.069(17) 1_655 2_676 ?
Br1 Cu1 Br2 100.346(16) 1_655 1_655 ?
Br1 Cu1 Cu2 51.550(13) 1_655 1_655 ?
Br2 Cu1 Br2 98.951(18) 1_655 2_676 ?
Br2 Cu1 Cu2 53.289(12) 1_655 1_655 ?
Br2 Cu1 Cu2 97.053(18) 2_676 1_655 ?
S1 Cu1 Br1 116.58(2) . 1_655 ?
S1 Cu1 Br2 124.93(2) . 1_655 ?
S1 Cu1 Br2 102.72(2) . 2_676 ?
S1 Cu1 Cu2 160.03(2) . 1_655 ?
Br1 Cu2 Br2 105.350(16) . . ?
Br1 Cu2 Cu1 55.219(13) . 1_455 ?
Br2 Cu2 Cu1 55.072(13) . 1_455 ?
S2 Cu2 Br1 132.64(2) . . ?
S2 Cu2 Br2 121.92(2) . . ?
S2 Cu2 Cu1 157.26(2) . 1_455 ?
C1 S1 Cu1 113.11(8) . . ?
C15 S2 Cu2 109.64(8) . . ?
C1 N1 C21 122.12(19) . . ?
C1 N1 C22 123.3(2) . . ?
C21 N1 C22 114.54(18) . . ?
C7 N2 C8 115.91(18) . . ?
C15 N2 C7 122.8(2) . . ?
C15 N2 C8 121.26(19) . . ?
N1 C1 S1 122.93(18) . . ?
N1 C1 C2 116.9(2) . . ?
C2 C1 S1 120.14(16) . . ?
C3 C2 C1 119.8(2) . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 119.0(2) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C4 C3 120.4(2) . . ?
C4 C5 C6 120.4(2) . . ?
C7 C6 C5 119.0(2) . . ?
C2 C7 N2 119.6(2) . . ?
C2 C7 C6 121.1(2) . . ?
C6 C7 N2 118.9(2) . . ?
N2 C8 C9 115.1(2) . . ?
C10 C9 C8 117.8(2) . . ?
C10 C9 C14 119.1(2) . . ?
C14 C9 C8 123.1(2) . . ?
C9 C10 C11 120.7(3) . . ?
C12 C11 C10 119.8(3) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C14 120.6(3) . . ?
C13 C14 C9 120.1(2) . . ?
N2 C15 S2 121.60(18) . . ?
N2 C15 C16 117.5(2) . . ?
C16 C15 S2 120.90(17) . . ?
C17 C16 C15 120.1(2) . . ?
C21 C16 C15 121.0(2) . . ?
C21 C16 C17 118.9(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 120.0(2) . . ?
C19 C20 C21 119.7(2) . . ?
C16 C21 N1 119.7(2) . . ?
C16 C21 C20 120.8(2) . . ?
C20 C21 N1 119.2(2) . . ?
N1 C22 C23 113.95(19) . . ?
C24 C23 C22 119.8(2) . . ?
C28 C23 C22 121.1(2) . . ?
C28 C23 C24 118.9(2) . . ?
C25 C24 C23 120.2(2) . . ?
C26 C25 C24 120.0(2) . . ?
C27 C26 C25 119.7(2) . . ?
C28 C27 C26 120.6(2) . . ?
C27 C28 C23 120.5(2) . . ?
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 Cu1 2.4922(5) 1_455 ?
Br1 Cu2 2.3763(5) . ?
Br2 Cu1 2.5097(5) 1_455 ?
Br2 Cu1 2.5881(6) 2_676 ?
Br2 Cu2 2.4540(5) . ?
Cu1 Cu2 2.9053(5) 1_655 ?
Cu1 S1 2.2343(7) . ?
Cu2 S2 2.2059(7) . ?
S1 C1 1.672(2) . ?
S2 C15 1.686(2) . ?
N1 C1 1.338(3) . ?
N1 C21 1.446(3) . ?
N1 C22 1.492(3) . ?
N2 C7 1.453(3) . ?
N2 C8 1.482(3) . ?
N2 C15 1.340(3) . ?
C1 C2 1.488(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.378(4) . ?
C5 C6 1.396(3) . ?
C6 C7 1.392(3) . ?
C8 C9 1.517(3) . ?
C9 C10 1.385(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.392(4) . ?
C15 C16 1.488(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.383(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.393(3) . ?
C22 C23 1.509(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.398(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.390(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.379(4) . ?
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
Cu1 S1 C1 N1 169.52(16) . . . . ?
Cu1 S1 C1 C2 -9.4(2) . . . . ?
Cu2 S2 C15 N2 172.97(17) . . . . ?
Cu2 S2 C15 C16 -8.9(2) . . . . ?
S1 C1 C2 C3 -65.1(3) . . . . ?
S1 C1 C2 C7 112.0(2) . . . . ?
S2 C15 C16 C17 -60.5(3) . . . . ?
S2 C15 C16 C21 117.0(2) . . . . ?
N1 C1 C2 C3 115.9(2) . . . . ?
N1 C1 C2 C7 -67.0(3) . . . . ?
N1 C22 C23 C24 113.6(2) . . . . ?
N1 C22 C23 C28 -70.2(3) . . . . ?
N2 C8 C9 C10 168.1(2) . . . . ?
N2 C8 C9 C14 -14.2(3) . . . . ?
N2 C15 C16 C17 117.8(2) . . . . ?
N2 C15 C16 C21 -64.7(3) . . . . ?
C1 N1 C21 C16 76.0(3) . . . . ?
C1 N1 C21 C20 -111.4(3) . . . . ?
C1 N1 C22 C23 97.2(3) . . . . ?
C1 C2 C3 C4 177.5(2) . . . . ?
C1 C2 C7 N2 -2.9(3) . . . . ?
C1 C2 C7 C6 -175.6(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C2 C7 N2 174.2(2) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 N2 -175.2(2) . . . . ?
C5 C6 C7 C2 -2.5(4) . . . . ?
C7 N2 C8 C9 -93.1(2) . . . . ?
C7 N2 C15 S2 176.47(17) . . . . ?
C7 N2 C15 C16 -1.7(3) . . . . ?
C7 C2 C3 C4 0.2(4) . . . . ?
C8 N2 C7 C2 -104.3(2) . . . . ?
C8 N2 C7 C6 68.5(3) . . . . ?
C8 N2 C15 S2 -5.7(3) . . . . ?
C8 N2 C15 C16 176.1(2) . . . . ?
C8 C9 C10 C11 176.7(2) . . . . ?
C8 C9 C14 C13 -177.4(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C15 N2 C7 C2 73.6(3) . . . . ?
C15 N2 C7 C6 -113.6(3) . . . . ?
C15 N2 C8 C9 88.9(3) . . . . ?
C15 C16 C17 C18 178.5(2) . . . . ?
C15 C16 C21 N1 -6.3(3) . . . . ?
C15 C16 C21 C20 -178.8(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C16 C21 N1 171.3(2) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C20 C21 N1 -172.4(2) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C21 N1 C1 S1 179.31(17) . . . . ?
C21 N1 C1 C2 -1.7(3) . . . . ?
C21 N1 C22 C23 -85.4(2) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C22 N1 C1 S1 -3.4(3) . . . . ?
C22 N1 C1 C2 175.5(2) . . . . ?
C22 N1 C21 C16 -101.5(2) . . . . ?
C22 N1 C21 C20 71.1(3) . . . . ?
C22 C23 C24 C25 175.4(2) . . . . ?
C22 C23 C28 C27 -175.9(2) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?
