#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:49:00 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568278.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_1568278
loop_
_publ_author_name
'Chen, Jinqiu'
'Yang, Canglei'
'Ma, Shuang'
'Liu, Zhiqi'
'Xiang, Wenxin'
'Zhang, Jing'
_publ_section_title
;
 Polarization-induced nanohelixes of organic cocrystals from asymmetric
 components with dopant-induced chirality inversion.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2091
_journal_page_last               2096
_journal_paper_doi               10.1039/d2sc05942h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C12 H4 N4, C20 H13 N'
_chemical_formula_sum            'C32 H17 N5'
_chemical_formula_weight         471.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.750(5)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.1150(6)
_cell_length_b                   7.4032(5)
_cell_length_c                   41.998(3)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      69.40
_cell_measurement_theta_min      3.99
_cell_volume                     3448.5(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            22382
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.046
_diffrn_reflns_theta_min         3.986
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.0836
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1354 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.1328.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         11241
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1892
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.738
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                7593
_reflns_number_total             11241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05942h2.cif
_cod_data_source_block           cu_1213_7_0m
_cod_depositor_comments
'Adding full bibliography for 1568278--1568279.cif.'
_cod_database_code               1568278
_shelx_shelxl_version_number     2016/6
_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   0.938
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 H31-H13
 2.002 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5C), C6(H6), C8(H8), C9(H9), C5A(H5AA), C6A(H6A), C8A(H8A), C9A(H9A),
 C5B(H5BA), C6B(H6B), C8B(H8B), C9B(H9B), N5(H5), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), N5A(H5A),
  C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C21A(H21A), C22A(H22A),
 C25A(H25A), C26A(H26A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 N5B(H5B), C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C21B(H21B),
 C22B(H22B), C25B(H25B), C26B(H26B), C28B(H28B), C29B(H29B), C30B(H30B),
 C31B(H31B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
N1 N -0.7232(7) 0.4223(11) 0.09816(18) 0.094(2) Uani 1 1 d . . . . .
N2 N -0.5199(6) 0.1264(10) 0.03006(18) 0.0843(17) Uani 1 1 d . . . . .
N3 N -1.3447(6) 0.3282(11) -0.0233(2) 0.093(2) Uani 1 1 d . . . . .
N4 N -1.1477(6) 0.0450(12) -0.09277(18) 0.093(2) Uani 1 1 d . . . . .
C1 C -0.7241(7) 0.3519(11) 0.07416(19) 0.0761(18) Uani 1 1 d . . . . .
C2 C -0.6114(7) 0.1883(10) 0.03574(18) 0.0701(16) Uani 1 1 d . . . . .
C3 C -0.7234(6) 0.2653(9) 0.04360(17) 0.0664(15) Uani 1 1 d . . . . .
C4 C -0.8264(6) 0.2524(9) 0.02357(16) 0.0628(15) Uani 1 1 d . . . . .
C5 C -0.8230(6) 0.1671(9) -0.00722(16) 0.0620(14) Uani 1 1 d . . . . .
H5C H -0.748765 0.120910 -0.013776 0.074 Uiso 1 1 calc R U . . .
C6 C -0.9222(6) 0.1519(10) -0.02661(17) 0.0664(16) Uani 1 1 d . . . . .
H6 H -0.917080 0.094160 -0.046678 0.080 Uiso 1 1 calc R U . . .
C7 C -1.0373(6) 0.2207(9) -0.01807(18) 0.0657(15) Uani 1 1 d . . . . .
C8 C -1.0404(6) 0.3073(10) 0.01252(17) 0.0670(16) Uani 1 1 d . . . . .
H8 H -1.114308 0.355144 0.018958 0.080 Uiso 1 1 calc R U . . .
C9 C -0.9399(6) 0.3217(10) 0.03222(18) 0.0697(16) Uani 1 1 d . . . . .
H9 H -0.944694 0.379345 0.052308 0.084 Uiso 1 1 calc R U . . .
C10 C -1.1390(6) 0.2040(10) -0.03838(18) 0.0697(17) Uani 1 1 d . . . . .
C11 C -1.2533(7) 0.2734(10) -0.02978(18) 0.0715(17) Uani 1 1 d . . . . .
C12 C -1.1410(6) 0.1185(11) -0.06862(19) 0.0726(18) Uani 1 1 d . . . . .
N1A N -1.6900(6) -0.0906(10) 0.08909(15) 0.0787(16) Uani 1 1 d . . . . .
N2A N -1.7711(5) -0.3739(9) 0.17696(14) 0.0684(13) Uani 1 1 d . . . . .
N3A N -0.9608(5) -0.0543(9) 0.15205(15) 0.0713(14) Uani 1 1 d . . . . .
N4A N -1.0485(5) -0.3185(10) 0.23960(16) 0.0779(16) Uani 1 1 d . . . . .
C1A C -1.6571(6) -0.1549(10) 0.11272(17) 0.0654(15) Uani 1 1 d . . . . .
C2A C -1.7023(6) -0.3115(9) 0.16151(16) 0.0612(14) Uani 1 1 d . . . . .
C3A C -1.6138(6) -0.2351(9) 0.14228(16) 0.0625(15) Uani 1 1 d . . . . .
C4A C -1.4907(5) -0.2365(9) 0.15150(15) 0.0578(13) Uani 1 1 d . . . . .
C5A C -1.4481(6) -0.3107(9) 0.18183(16) 0.0601(14) Uani 1 1 d . . . . .
H5AA H -1.504118 -0.363870 0.195193 0.072 Uiso 1 1 calc R U . . .
C6A C -1.3315(6) -0.3063(9) 0.19153(15) 0.0592(14) Uani 1 1 d . . . . .
H6A H -1.305779 -0.358353 0.211495 0.071 Uiso 1 1 calc R U . . .
C7A C -1.2440(6) -0.2241(9) 0.17233(15) 0.0584(14) Uani 1 1 d . . . . .
C8A C -1.2856(6) -0.1571(9) 0.14135(16) 0.0610(14) Uani 1 1 d . . . . .
H8A H -1.229107 -0.107834 0.127696 0.073 Uiso 1 1 calc R U . . .
C9A C -1.4044(6) -0.1631(9) 0.13133(16) 0.0615(15) Uani 1 1 d . . . . .
H9A H -1.430110 -0.118180 0.110817 0.074 Uiso 1 1 calc R U . . .
C10A C -1.1242(6) -0.2083(9) 0.18345(15) 0.0608(14) Uani 1 1 d . . . . .
C11A C -1.0352(6) -0.1248(10) 0.16565(16) 0.0620(14) Uani 1 1 d . . . . .
C12A C -1.0831(6) -0.2713(10) 0.21424(17) 0.0665(16) Uani 1 1 d . . . . .
N1B N -1.2904(6) 0.4871(10) 0.39844(17) 0.0831(17) Uani 1 1 d . . . . .
N2B N -1.2073(5) 0.1230(10) 0.31963(16) 0.0780(16) Uani 1 1 d . . . . .
N3B N -2.0194(6) 0.4390(11) 0.34995(16) 0.0814(17) Uani 1 1 d . . . . .
N4B N -1.9412(6) 0.1616(10) 0.26234(18) 0.0847(18) Uani 1 1 d . . . . .
C1B C -1.3219(6) 0.3951(11) 0.37795(18) 0.0717(17) Uani 1 1 d . . . . .
C2B C -1.2794(6) 0.1959(10) 0.33341(17) 0.0668(16) Uani 1 1 d . . . . .
C3B C -1.3677(6) 0.2864(10) 0.35149(16) 0.0644(15) Uani 1 1 d . . . . .
C4B C -1.4896(6) 0.2768(9) 0.34401(16) 0.0614(14) Uani 1 1 d . . . . .
C5B C -1.5366(6) 0.1905(10) 0.31491(16) 0.0631(15) Uani 1 1 d . . . . .
H5BA H -1.482877 0.130539 0.301738 0.076 Uiso 1 1 calc R U . . .
C6B C -1.6549(6) 0.1938(9) 0.30624(17) 0.0620(15) Uani 1 1 d . . . . .
H6B H -1.683599 0.139070 0.286733 0.074 Uiso 1 1 calc R U . . .
C7B C -1.7392(6) 0.2795(9) 0.32613(16) 0.0618(15) Uani 1 1 d . . . . .
C8B C -1.6934(6) 0.3554(9) 0.35602(16) 0.0629(15) Uani 1 1 d . . . . .
H8B H -1.747806 0.406771 0.370017 0.076 Uiso 1 1 calc R U . . .
C9B C -1.5746(6) 0.3545(9) 0.36439(16) 0.0631(15) Uani 1 1 d . . . . .
H9B H -1.546359 0.406374 0.384177 0.076 Uiso 1 1 calc R U . . .
C10B C -1.8603(6) 0.2904(10) 0.31659(17) 0.0676(16) Uani 1 1 d . . . . .
C11B C -1.9474(6) 0.3730(10) 0.33563(17) 0.0678(16) Uani 1 1 d . . . . .
C12B C -1.9051(6) 0.2186(11) 0.28660(18) 0.0697(17) Uani 1 1 d . . . . .
N5 N -1.0904(5) 0.6301(8) -0.05678(14) 0.0699(14) Uani 1 1 d . . . . .
H5 H -1.136806 0.597271 -0.073560 0.084 Uiso 1 1 calc R U . . .
C13 C -0.7304(6) 0.7380(9) 0.01034(17) 0.0627(15) Uani 1 1 d . . . . .
H13 H -0.767(4) 0.829(9) 0.0231(11) 0.054(16) Uiso 1 1 d D . . . .
C14 C -0.6105(6) 0.7059(10) 0.01730(16) 0.0662(15) Uani 1 1 d . . . . .
H14 H -0.570532 0.761586 0.035423 0.079 Uiso 1 1 calc R U . . .
C15 C -0.5465(6) 0.5926(10) -0.00183(17) 0.0685(16) Uani 1 1 d . . . . .
H15 H -0.463947 0.567206 0.003597 0.082 Uiso 1 1 calc R U . . .
C16 C -0.6029(6) 0.5185(10) -0.02836(17) 0.0678(16) Uani 1 1 d . . . . .
H16 H -0.558040 0.444172 -0.041713 0.081 Uiso 1 1 calc R U . . .
C17 C -0.7283(6) 0.5492(9) -0.03677(15) 0.0607(14) Uani 1 1 d . . . . .
C18 C -0.7957(5) 0.6548(9) -0.01596(15) 0.0584(14) Uani 1 1 d . . . . .
C19 C -0.9242(6) 0.6717(9) -0.02345(16) 0.0599(14) Uani 1 1 d . . . . .
C20 C -0.9683(6) 0.6008(9) -0.05243(16) 0.0626(14) Uani 1 1 d . . . . .
C21 C -0.9005(6) 0.5015(9) -0.07364(15) 0.0653(15) Uani 1 1 d . . . . .
H21 H -0.936152 0.455477 -0.093159 0.078 Uiso 1 1 calc R U . . .
C22 C -0.7827(6) 0.4746(10) -0.06503(17) 0.0660(16) Uani 1 1 d . . . . .
H22 H -0.735431 0.403755 -0.078332 0.079 Uiso 1 1 calc R U . . .
C23 C -1.0295(6) 0.7477(9) -0.00839(17) 0.0627(14) Uani 1 1 d . . . . .
C24 C -1.1277(6) 0.7196(9) -0.03043(18) 0.0667(16) Uani 1 1 d . . . . .
C25 C -1.2463(6) 0.7779(11) -0.0263(2) 0.0768(19) Uani 1 1 d . . . . .
H25 H -1.309961 0.750953 -0.041732 0.092 Uiso 1 1 calc R U . . .
C26 C -1.2670(6) 0.8723(10) 0.0001(2) 0.0729(17) Uani 1 1 d . . . . .
H26 H -1.345279 0.919810 0.002545 0.088 Uiso 1 1 calc R U . . .
C27 C -1.1741(6) 0.9028(10) 0.02442(18) 0.0691(16) Uani 1 1 d . . . . .
C28 C -1.1983(7) 1.0018(10) 0.0520(2) 0.0753(19) Uani 1 1 d . . . . .
H28 H -1.276008 1.053081 0.053541 0.090 Uiso 1 1 calc R U . . .
C29 C -1.1122(7) 1.0259(10) 0.0766(2) 0.0762(19) Uani 1 1 d . . . . .
H29 H -1.128817 1.096961 0.094598 0.091 Uiso 1 1 calc R U . . .
C30 C -1.0001(7) 0.9441(10) 0.07456(17) 0.0723(17) Uani 1 1 d . . . . .
H30 H -0.941393 0.955245 0.091919 0.087 Uiso 1 1 calc R U . . .
C31 C -0.9731(6) 0.8497(10) 0.04857(16) 0.0676(16) Uani 1 1 d . . . . .
H31 H -0.901(4) 0.789(11) 0.0520(12) 0.08(2) Uiso 1 1 d D . . . .
C32 C -1.0533(5) 0.8314(9) 0.02131(16) 0.0609(15) Uani 1 1 d . . . . .
N5A N -1.1339(5) 0.2096(9) 0.21035(15) 0.0713(15) Uani 1 1 d . . . . .
H5A H -1.070408 0.192735 0.223666 0.086 Uiso 1 1 calc R U . . .
C13A C -1.5499(6) 0.2453(9) 0.17127(16) 0.0629(15) Uani 1 1 d . . . . .
H13A H -1.531151 0.326923 0.154867 0.075 Uiso 1 1 calc R U . . .
C14A C -1.6685(6) 0.1987(10) 0.17444(18) 0.0683(16) Uani 1 1 d . . . . .
H14A H -1.729443 0.244697 0.159714 0.082 Uiso 1 1 calc R U . . .
C15A C -1.7000(7) 0.0856(11) 0.1988(2) 0.0752(19) Uani 1 1 d . . . . .
H15A H -1.781583 0.050386 0.200372 0.090 Uiso 1 1 calc R U . . .
C16A C -1.6124(7) 0.0254(10) 0.22052(18) 0.0728(18) Uani 1 1 d . . . . .
H16A H -1.634663 -0.048270 0.237689 0.087 Uiso 1 1 calc R U . . .
C17A C -1.4904(6) 0.0691(9) 0.21826(16) 0.0649(15) Uani 1 1 d . . . . .
C18A C -1.4548(6) 0.1745(9) 0.19188(15) 0.0588(14) Uani 1 1 d . . . . .
C19A C -1.3275(5) 0.2090(9) 0.18941(15) 0.0584(14) Uani 1 1 d . . . . .
C20A C -1.2498(6) 0.1553(9) 0.21546(16) 0.0620(15) Uani 1 1 d . . . . .
C21A C -1.2850(7) 0.0572(10) 0.24165(16) 0.0698(17) Uani 1 1 d . . . . .
H21A H -1.228109 0.023785 0.258485 0.084 Uiso 1 1 calc R U . . .
C22A C -1.4019(7) 0.0112(10) 0.24234(16) 0.0708(17) Uani 1 1 d . . . . .
H22A H -1.426399 -0.061887 0.259349 0.085 Uiso 1 1 calc R U . . .
C23A C -1.2505(6) 0.2940(9) 0.16631(16) 0.0604(14) Uani 1 1 d . . . . .
C24A C -1.1330(6) 0.2934(9) 0.18149(17) 0.0650(15) Uani 1 1 d . . . . .
C25A C -1.0310(6) 0.3679(10) 0.1688(2) 0.0745(19) Uani 1 1 d . . . . .
H25A H -0.954350 0.363372 0.180173 0.089 Uiso 1 1 calc R U . . .
C26A C -1.0449(6) 0.4464(11) 0.1398(2) 0.0749(19) Uani 1 1 d . . . . .
H26A H -0.977274 0.501287 0.130975 0.090 Uiso 1 1 calc R U . . .
C27A C -1.1591(6) 0.4488(10) 0.12188(17) 0.0678(16) Uani 1 1 d . . . . .
C28A C -1.1694(7) 0.5261(10) 0.09124(18) 0.0753(19) Uani 1 1 d . . . . .
H28A H -1.101282 0.584542 0.083353 0.090 Uiso 1 1 calc R U . . .
C29A C -1.2736(8) 0.5198(10) 0.07260(18) 0.0762(19) Uani 1 1 d . . . . .
H29A H -1.279746 0.578431 0.052436 0.091 Uiso 1 1 calc R U . . .
C30A C -1.3723(7) 0.4254(10) 0.08357(17) 0.0742(18) Uani 1 1 d . . . . .
H30A H -1.444212 0.415008 0.070161 0.089 Uiso 1 1 calc R U . . .
C31A C -1.3669(6) 0.3485(10) 0.11306(16) 0.0672(16) Uani 1 1 d . . . . .
H31A H -1.434546 0.283392 0.119668 0.081 Uiso 1 1 calc R U . . .
C32A C -1.2621(6) 0.3636(9) 0.13418(17) 0.0633(15) Uani 1 1 d . . . . .
N5B N -1.8517(5) 0.7225(9) 0.29425(16) 0.0759(16) Uani 1 1 d . . . . .
H5B H -1.921033 0.710675 0.283095 0.091 Uiso 1 1 calc R U . . .
C13B C -1.4244(6) 0.7378(10) 0.31916(17) 0.0663(16) Uani 1 1 d . . . . .
H13B H -1.433350 0.821453 0.335996 0.080 Uiso 1 1 calc R U . . .
C14B C -1.3114(7) 0.6840(11) 0.3120(2) 0.0770(19) Uani 1 1 d . . . . .
H14B H -1.242603 0.728469 0.324173 0.092 Uiso 1 1 calc R U . . .
C15B C -1.2967(8) 0.5626(11) 0.2866(2) 0.087(2) Uani 1 1 d . . . . .
H15B H -1.218509 0.520333 0.282454 0.104 Uiso 1 1 calc R U . . .
C16B C -1.3932(7) 0.5068(10) 0.26815(19) 0.0747(19) Uani 1 1 d . . . . .
H16B H -1.381870 0.428590 0.250669 0.090 Uiso 1 1 calc R U . . .
C17B C -1.5106(7) 0.5619(10) 0.27428(17) 0.0703(17) Uani 1 1 d . . . . .
C18B C -1.5286(6) 0.6697(9) 0.30167(16) 0.0610(14) Uani 1 1 d . . . . .
C19B C -1.6511(6) 0.7096(9) 0.30814(15) 0.0608(14) Uani 1 1 d . . . . .
C20B C -1.7431(6) 0.6646(10) 0.28493(16) 0.0665(16) Uani 1 1 d . . . . .
C21B C -1.7231(8) 0.5678(11) 0.25711(18) 0.0755(18) Uani 1 1 d . . . . .
H21B H -1.787719 0.541871 0.241862 0.091 Uiso 1 1 calc R U . . .
C22B C -1.6123(8) 0.5135(10) 0.25255(17) 0.077(2) Uani 1 1 d . . . . .
H22B H -1.598897 0.440505 0.234512 0.092 Uiso 1 1 calc R U . . .
C23B C -1.7144(6) 0.7934(9) 0.33415(16) 0.0615(15) Uani 1 1 d . . . . .
C24B C -1.8363(6) 0.8014(10) 0.32336(18) 0.0688(17) Uani 1 1 d . . . . .
C25B C -1.9262(6) 0.8840(10) 0.3411(2) 0.079(2) Uani 1 1 d . . . . .
H25B H -2.008111 0.884809 0.333063 0.095 Uiso 1 1 calc R U . . .
C26B C -1.8930(8) 0.9616(11) 0.3695(2) 0.081(2) Uani 1 1 d . . . . .
H26B H -1.951511 1.023000 0.380956 0.098 Uiso 1 1 calc R U . . .
C27B C -1.7725(7) 0.9522(10) 0.38232(18) 0.0722(18) Uani 1 1 d . . . . .
C28B C -1.7400(10) 1.0307(11) 0.4125(2) 0.087(3) Uani 1 1 d . . . . .
H28B H -1.799008 1.097258 0.422907 0.105 Uiso 1 1 calc R U . . .
C29B C -1.6275(9) 1.0142(12) 0.4269(2) 0.088(2) Uani 1 1 d . . . . .
H29B H -1.607370 1.072911 0.446693 0.106 Uiso 1 1 calc R U . . .
C30B C -1.5424(8) 0.9100(12) 0.41244(18) 0.083(2) Uani 1 1 d . . . . .
H30B H -1.465059 0.891359 0.422939 0.100 Uiso 1 1 calc R U . . .
C31B C -1.5695(7) 0.8346(10) 0.38319(17) 0.0692(16) Uani 1 1 d . . . . .
H31B H -1.510423 0.761611 0.374057 0.083 Uiso 1 1 calc R U . . .
C32B C -1.6824(6) 0.8606(9) 0.36577(16) 0.0635(15) 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 0.0181 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'
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
N1 C1 C3 178.9(9) . . ?
N2 C2 C3 178.5(8) . . ?
C2 C3 C1 116.1(6) . . ?
C4 C3 C1 121.6(6) . . ?
C4 C3 C2 122.2(6) . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 C9 122.1(6) . . ?
C9 C4 C5 117.4(6) . . ?
C4 C5 H5C 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5C 119.5 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(7) . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 116.9(6) . . ?
C10 C7 C6 121.3(7) . . ?
C10 C7 C8 121.8(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.6(7) . . ?
C8 C9 H9 119.2 . . ?
C7 C10 C11 121.0(7) . . ?
C7 C10 C12 124.0(6) . . ?
C12 C10 C11 115.0(6) . . ?
N3 C11 C10 179.2(9) . . ?
N4 C12 C10 176.6(8) . . ?
N1A C1A C3A 179.1(8) . . ?
N2A C2A C3A 178.9(8) . . ?
C2A C3A C1A 116.7(6) . . ?
C4A C3A C1A 120.8(6) . . ?
C4A C3A C2A 122.6(6) . . ?
C3A C4A C5A 120.5(6) . . ?
C3A C4A C9A 121.1(6) . . ?
C9A C4A C5A 118.4(5) . . ?
C4A C5A H5AA 119.4 . . ?
C6A C5A C4A 121.2(6) . . ?
C6A C5A H5AA 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C5A C6A C7A 121.3(6) . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A C8A 117.6(5) . . ?
C10A C7A C6A 121.1(6) . . ?
C10A C7A C8A 121.3(6) . . ?
C7A C8A H8A 119.5 . . ?
C9A C8A C7A 121.0(6) . . ?
C9A C8A H8A 119.5 . . ?
C4A C9A H9A 119.8 . . ?
C8A C9A C4A 120.3(6) . . ?
C8A C9A H9A 119.8 . . ?
C7A C10A C11A 123.1(6) . . ?
C7A C10A C12A 121.5(6) . . ?
C11A C10A C12A 115.3(6) . . ?
N3A C11A C10A 177.7(7) . . ?
N4A C12A C10A 178.3(8) . . ?
N1B C1B C3B 176.4(8) . . ?
N2B C2B C3B 178.4(7) . . ?
C1B C3B C2B 116.6(6) . . ?
C4B C3B C1B 120.1(6) . . ?
C4B C3B C2B 123.3(6) . . ?
C3B C4B C5B 120.9(6) . . ?
C3B C4B C9B 121.4(6) . . ?
C9B C4B C5B 117.8(6) . . ?
C4B C5B H5BA 119.5 . . ?
C6B C5B C4B 121.0(7) . . ?
C6B C5B H5BA 119.5 . . ?
C5B C6B H6B 119.6 . . ?
C5B C6B C7B 120.9(6) . . ?
C7B C6B H6B 119.6 . . ?
C8B C7B C6B 118.2(6) . . ?
C10B C7B C6B 121.0(6) . . ?
C10B C7B C8B 120.8(7) . . ?
C7B C8B H8B 119.6 . . ?
C9B C8B C7B 120.8(6) . . ?
C9B C8B H8B 119.6 . . ?
C4B C9B H9B 119.4 . . ?
C8B C9B C4B 121.3(6) . . ?
C8B C9B H9B 119.4 . . ?
C7B C10B C11B 123.0(6) . . ?
C7B C10B C12B 120.7(7) . . ?
C12B C10B C11B 116.3(6) . . ?
N3B C11B C10B 177.8(7) . . ?
N4B C12B C10B 179.6(9) . . ?
C20 N5 H5 125.8 . . ?
C20 N5 C24 108.4(6) . . ?
C24 N5 H5 125.8 . . ?
C14 C13 H13 116(3) . . ?
C14 C13 C18 122.1(6) . . ?
C18 C13 H13 122(3) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 118.6(6) . . ?
C22 C17 C16 120.2(6) . . ?
C22 C17 C18 121.2(6) . . ?
C13 C18 C19 125.3(6) . . ?
C17 C18 C13 116.9(6) . . ?
C17 C18 C19 117.8(6) . . ?
C18 C19 C23 137.6(6) . . ?
C20 C19 C18 116.4(6) . . ?
C20 C19 C23 106.0(6) . . ?
N5 C20 C19 110.3(6) . . ?
N5 C20 C21 124.2(6) . . ?
C19 C20 C21 125.4(6) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.1(6) . . ?
C22 C21 H21 121.4 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(7) . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C19 105.4(6) . . ?
C24 C23 C32 117.4(6) . . ?
C32 C23 C19 137.2(6) . . ?
N5 C24 C23 109.9(6) . . ?
N5 C24 C25 125.5(7) . . ?
C23 C24 C25 124.6(7) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(7) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(6) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C32 120.6(7) . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 C32 119.3(7) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(7) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(7) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(8) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 111(4) . . ?
C30 C31 C32 123.0(7) . . ?
C32 C31 H31 125(4) . . ?
C23 C32 C27 117.3(6) . . ?
C31 C32 C23 127.3(6) . . ?
C31 C32 C27 115.4(6) . . ?
C20A N5A H5A 125.3 . . ?
C24A N5A H5A 125.3 . . ?
C24A N5A C20A 109.4(5) . . ?
C14A C13A H13A 119.1 . . ?
C14A C13A C18A 121.8(7) . . ?
C18A C13A H13A 119.1 . . ?
C13A C14A H14A 119.6 . . ?
C13A C14A C15A 120.8(7) . . ?
C15A C14A H14A 119.6 . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A C14A 119.2(7) . . ?
C16A C15A H15A 120.4 . . ?
C15A C16A H16A 119.0 . . ?
C15A C16A C17A 122.0(7) . . ?
C17A C16A H16A 119.0 . . ?
C16A C17A C18A 119.7(7) . . ?
C16A C17A C22A 120.4(7) . . ?
C22A C17A C18A 119.9(6) . . ?
C13A C18A C17A 116.1(6) . . ?
C13A C18A C19A 125.6(6) . . ?
C17A C18A C19A 118.2(6) . . ?
C18A C19A C23A 137.2(6) . . ?
C20A C19A C18A 116.6(6) . . ?
C20A C19A C23A 106.2(5) . . ?
N5A C20A C19A 109.2(6) . . ?
N5A C20A C21A 126.0(6) . . ?
C21A C20A C19A 124.8(6) . . ?
C20A C21A H21A 121.0 . . ?
C22A C21A C20A 118.0(6) . . ?
C22A C21A H21A 121.0 . . ?
C17A C22A H22A 119.0 . . ?
C21A C22A C17A 122.0(7) . . ?
C21A C22A H22A 119.0 . . ?
C24A C23A C19A 105.1(6) . . ?
C24A C23A C32A 116.5(6) . . ?
C32A C23A C19A 138.3(6) . . ?
N5A C24A C23A 110.0(6) . . ?
N5A C24A C25A 125.0(6) . . ?
C25A C24A C23A 125.1(7) . . ?
C24A C25A H25A 121.1 . . ?
C26A C25A C24A 117.8(7) . . ?
C26A C25A H25A 121.1 . . ?
C25A C26A H26A 119.2 . . ?
C25A C26A C27A 121.6(7) . . ?
C27A C26A H26A 119.2 . . ?
C26A C27A C32A 120.5(7) . . ?
C28A C27A C26A 120.1(7) . . ?
C28A C27A C32A 119.3(6) . . ?
C27A C28A H28A 119.0 . . ?
C29A C28A C27A 122.0(7) . . ?
C29A C28A H28A 119.0 . . ?
C28A C29A H29A 120.5 . . ?
C28A C29A C30A 119.0(7) . . ?
C30A C29A H29A 120.5 . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A C29A 121.2(7) . . ?
C31A C30A H30A 119.4 . . ?
C30A C31A H31A 119.3 . . ?
C30A C31A C32A 121.4(7) . . ?
C32A C31A H31A 119.3 . . ?
C27A C32A C23A 118.0(6) . . ?
C31A C32A C23A 125.1(6) . . ?
C31A C32A C27A 116.8(6) . . ?
C20B N5B H5B 125.3 . . ?
C24B N5B H5B 125.3 . . ?
C24B N5B C20B 109.5(6) . . ?
C14B C13B H13B 119.6 . . ?
C14B C13B C18B 120.7(7) . . ?
C18B C13B H13B 119.6 . . ?
C13B C14B H14B 119.9 . . ?
C13B C14B C15B 120.2(8) . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B C14B 120.2(7) . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B H16B 119.3 . . ?
C15B C16B C17B 121.3(7) . . ?
C17B C16B H16B 119.3 . . ?
C16B C17B C18B 119.4(7) . . ?
C16B C17B C22B 120.5(7) . . ?
C18B C17B C22B 120.1(7) . . ?
C13B C18B C17B 117.6(6) . . ?
C13B C18B C19B 125.4(6) . . ?
C17B C18B C19B 116.9(6) . . ?
C18B C19B C23B 136.9(6) . . ?
C20B C19B C18B 118.4(6) . . ?
C20B C19B C23B 104.6(6) . . ?
N5B C20B C19B 110.1(7) . . ?
N5B C20B C21B 126.4(7) . . ?
C21B C20B C19B 123.5(7) . . ?
C20B C21B H21B 120.7 . . ?
C22B C21B C20B 118.5(7) . . ?
C22B C21B H21B 120.7 . . ?
C17B C22B H22B 119.0 . . ?
C21B C22B C17B 121.9(7) . . ?
C21B C22B H22B 119.0 . . ?
C24B C23B C19B 106.0(6) . . ?
C24B C23B C32B 117.3(6) . . ?
C32B C23B C19B 136.7(6) . . ?
N5B C24B C23B 109.6(6) . . ?
N5B C24B C25B 127.3(7) . . ?
C23B C24B C25B 123.1(7) . . ?
C24B C25B H25B 120.5 . . ?
C26B C25B C24B 118.9(7) . . ?
C26B C25B H25B 120.5 . . ?
C25B C26B H26B 119.6 . . ?
C25B C26B C27B 120.8(7) . . ?
C27B C26B H26B 119.6 . . ?
C26B C27B C28B 120.0(7) . . ?
C26B C27B C32B 121.0(7) . . ?
C28B C27B C32B 118.9(7) . . ?
C27B C28B H28B 118.8 . . ?
C29B C28B C27B 122.4(8) . . ?
C29B C28B H28B 118.8 . . ?
C28B C29B H29B 120.5 . . ?
C28B C29B C30B 119.1(8) . . ?
C30B C29B H29B 120.5 . . ?
C29B C30B H30B 119.9 . . ?
C31B C30B C29B 120.3(8) . . ?
C31B C30B H30B 119.9 . . ?
C30B C31B H31B 118.6 . . ?
C30B C31B C32B 122.8(7) . . ?
C32B C31B H31B 118.6 . . ?
C27B C32B C23B 118.3(6) . . ?
C31B C32B C23B 125.7(6) . . ?
C31B C32B C27B 115.9(6) . . ?
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
N1 C1 1.134(11) . ?
N2 C2 1.155(10) . ?
N3 C11 1.144(10) . ?
N4 C12 1.149(10) . ?
C1 C3 1.435(11) . ?
C2 C3 1.427(10) . ?
C3 C4 1.379(10) . ?
C4 C5 1.442(10) . ?
C4 C9 1.431(10) . ?
C5 H5C 0.9500 . ?
C5 C6 1.333(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.443(10) . ?
C7 C8 1.439(11) . ?
C7 C10 1.377(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.438(10) . ?
C10 C12 1.418(12) . ?
N1A C1A 1.139(9) . ?
N2A C2A 1.133(9) . ?
N3A C11A 1.160(9) . ?
N4A C12A 1.163(9) . ?
C1A C3A 1.431(10) . ?
C2A C3A 1.429(10) . ?
C3A C4A 1.397(9) . ?
C4A C5A 1.439(9) . ?
C4A C9A 1.428(9) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.333(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.439(9) . ?
C7A C8A 1.440(10) . ?
C7A C10A 1.386(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.361(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.420(10) . ?
C10A C12A 1.422(10) . ?
N1B C1B 1.135(10) . ?
N2B C2B 1.153(9) . ?
N3B C11B 1.142(10) . ?
N4B C12B 1.151(10) . ?
C1B C3B 1.438(11) . ?
C2B C3B 1.444(10) . ?
C3B C4B 1.373(9) . ?
C4B C5B 1.446(10) . ?
C4B C9B 1.436(10) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.342(10) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.442(10) . ?
C7B C8B 1.437(10) . ?
C7B C10B 1.382(10) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.344(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.432(11) . ?
C10B C12B 1.427(11) . ?
N5 H5 0.8800 . ?
N5 C20 1.375(9) . ?
N5 C24 1.377(9) . ?
C13 H13 0.97(6) . ?
C13 C14 1.366(10) . ?
C13 C18 1.422(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.433(9) . ?
C17 C18 1.422(9) . ?
C17 C22 1.409(10) . ?
C18 C19 1.447(9) . ?
C19 C20 1.386(10) . ?
C19 C23 1.478(9) . ?
C20 C21 1.411(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.349(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(10) . ?
C23 C32 1.433(10) . ?
C24 C25 1.408(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.342(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.423(11) . ?
C27 C28 1.410(11) . ?
C27 C32 1.456(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.347(10) . ?
C31 H31 0.93(6) . ?
C31 C32 1.410(10) . ?
N5A H5A 0.8800 . ?
N5A C20A 1.380(9) . ?
N5A C24A 1.362(10) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.377(10) . ?
C13A C18A 1.422(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.384(11) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.365(12) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.403(11) . ?
C17A C18A 1.432(9) . ?
C17A C22A 1.429(10) . ?
C18A C19A 1.448(9) . ?
C19A C20A 1.406(9) . ?
C19A C23A 1.476(9) . ?
C20A C21A 1.395(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.346(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.415(10) . ?
C23A C32A 1.442(10) . ?
C24A C25A 1.398(11) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.350(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.432(11) . ?
C27A C28A 1.406(11) . ?
C27A C32A 1.433(10) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.356(12) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.404(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.361(10) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.421(10) . ?
N5B H5B 0.8800 . ?
N5B C20B 1.362(10) . ?
N5B C24B 1.356(10) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.370(10) . ?
C13B C18B 1.422(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.414(13) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.346(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.406(11) . ?
C17B C18B 1.425(10) . ?
C17B C22B 1.451(11) . ?
C18B C19B 1.437(9) . ?
C19B C20B 1.406(10) . ?
C19B C23B 1.474(9) . ?
C20B C21B 1.401(11) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.321(12) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.402(10) . ?
C23B C32B 1.441(10) . ?
C24B C25B 1.422(11) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.355(13) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.412(12) . ?
C27B C28B 1.418(12) . ?
C27B C32B 1.428(10) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.360(14) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.392(13) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.365(11) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.424(11) . ?
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
C1 C3 C4 C5 179.1(7) . . . . ?
C1 C3 C4 C9 -0.9(10) . . . . ?
C2 C3 C4 C5 -3.2(10) . . . . ?
C2 C3 C4 C9 176.8(7) . . . . ?
C3 C4 C5 C6 179.2(6) . . . . ?
C3 C4 C9 C8 -179.6(7) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
C5 C4 C9 C8 0.4(10) . . . . ?
C5 C6 C7 C8 0.1(10) . . . . ?
C5 C6 C7 C10 180.0(7) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C6 C7 C10 C11 -179.8(7) . . . . ?
C6 C7 C10 C12 0.7(11) . . . . ?
C7 C8 C9 C4 0.2(10) . . . . ?
C8 C7 C10 C11 0.1(10) . . . . ?
C8 C7 C10 C12 -179.4(7) . . . . ?
C9 C4 C5 C6 -0.8(10) . . . . ?
C10 C7 C8 C9 179.7(7) . . . . ?
C1A C3A C4A C5A 177.4(6) . . . . ?
C1A C3A C4A C9A -1.9(10) . . . . ?
C2A C3A C4A C5A -2.3(10) . . . . ?
C2A C3A C4A C9A 178.4(6) . . . . ?
C3A C4A C5A C6A -177.2(6) . . . . ?
C3A C4A C9A C8A 176.6(6) . . . . ?
C4A C5A C6A C7A 1.2(10) . . . . ?
C5A C4A C9A C8A -2.7(10) . . . . ?
C5A C6A C7A C8A -3.9(9) . . . . ?
C5A C6A C7A C10A 175.4(6) . . . . ?
C6A C7A C8A C9A 3.3(10) . . . . ?
C6A C7A C10A C11A -178.6(6) . . . . ?
C6A C7A C10A C12A -0.4(10) . . . . ?
C7A C8A C9A C4A 0.0(10) . . . . ?
C8A C7A C10A C11A 0.6(10) . . . . ?
C8A C7A C10A C12A 178.9(6) . . . . ?
C9A C4A C5A C6A 2.2(10) . . . . ?
C10A C7A C8A C9A -176.0(6) . . . . ?
C1B C3B C4B C5B 170.9(6) . . . . ?
C1B C3B C4B C9B -8.0(10) . . . . ?
C2B C3B C4B C5B -7.3(11) . . . . ?
C2B C3B C4B C9B 173.9(6) . . . . ?
C3B C4B C5B C6B -174.5(7) . . . . ?
C3B C4B C9B C8B 175.6(7) . . . . ?
C4B C5B C6B C7B -1.7(10) . . . . ?
C5B C4B C9B C8B -3.3(9) . . . . ?
C5B C6B C7B C8B -2.2(10) . . . . ?
C5B C6B C7B C10B 177.0(7) . . . . ?
C6B C7B C8B C9B 3.3(10) . . . . ?
C6B C7B C10B C11B 179.6(7) . . . . ?
C6B C7B C10B C12B -0.6(10) . . . . ?
C7B C8B C9B C4B -0.5(10) . . . . ?
C8B C7B C10B C11B -1.3(11) . . . . ?
C8B C7B C10B C12B 178.6(7) . . . . ?
C9B C4B C5B C6B 4.4(10) . . . . ?
C10B C7B C8B C9B -175.9(7) . . . . ?
N5 C20 C21 C22 -175.8(7) . . . . ?
N5 C24 C25 C26 -176.4(7) . . . . ?
C13 C14 C15 C16 2.4(11) . . . . ?
C13 C18 C19 C20 171.4(6) . . . . ?
C13 C18 C19 C23 -8.4(12) . . . . ?
C14 C13 C18 C17 -5.9(9) . . . . ?
C14 C13 C18 C19 175.2(6) . . . . ?
C14 C15 C16 C17 -2.0(11) . . . . ?
C15 C16 C17 C18 -2.4(10) . . . . ?
C15 C16 C17 C22 178.0(7) . . . . ?
C16 C17 C18 C13 6.2(8) . . . . ?
C16 C17 C18 C19 -174.9(6) . . . . ?
C16 C17 C22 C21 -179.8(7) . . . . ?
C17 C18 C19 C20 -7.4(9) . . . . ?
C17 C18 C19 C23 172.8(7) . . . . ?
C18 C13 C14 C15 1.7(11) . . . . ?
C18 C17 C22 C21 0.6(10) . . . . ?
C18 C19 C20 N5 -178.5(6) . . . . ?
C18 C19 C20 C21 5.6(10) . . . . ?
C18 C19 C23 C24 178.1(7) . . . . ?
C18 C19 C23 C32 -4.0(15) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C19 C23 C24 N5 1.4(7) . . . . ?
C19 C23 C24 C25 -177.5(7) . . . . ?
C19 C23 C32 C27 174.1(7) . . . . ?
C19 C23 C32 C31 -7.5(13) . . . . ?
C20 N5 C24 C23 -0.6(8) . . . . ?
C20 N5 C24 C25 178.2(7) . . . . ?
C20 C19 C23 C24 -1.7(7) . . . . ?
C20 C19 C23 C32 176.2(7) . . . . ?
C20 C21 C22 C17 -2.8(10) . . . . ?
C22 C17 C18 C13 -174.2(6) . . . . ?
C22 C17 C18 C19 4.7(9) . . . . ?
C23 C19 C20 N5 1.4(7) . . . . ?
C23 C19 C20 C21 -174.5(6) . . . . ?
C23 C24 C25 C26 2.3(11) . . . . ?
C24 N5 C20 C19 -0.5(8) . . . . ?
C24 N5 C20 C21 175.4(6) . . . . ?
C24 C23 C32 C27 -8.2(9) . . . . ?
C24 C23 C32 C31 170.2(7) . . . . ?
C24 C25 C26 C27 -4.3(11) . . . . ?
C25 C26 C27 C28 -179.7(7) . . . . ?
C25 C26 C27 C32 -0.1(11) . . . . ?
C26 C27 C28 C29 176.7(7) . . . . ?
C26 C27 C32 C23 6.5(9) . . . . ?
C26 C27 C32 C31 -172.1(6) . . . . ?
C27 C28 C29 C30 -2.5(11) . . . . ?
C28 C27 C32 C23 -173.8(6) . . . . ?
C28 C27 C32 C31 7.5(9) . . . . ?
C28 C29 C30 C31 3.0(11) . . . . ?
C29 C30 C31 C32 2.2(11) . . . . ?
C30 C31 C32 C23 174.2(7) . . . . ?
C30 C31 C32 C27 -7.3(10) . . . . ?
C32 C23 C24 N5 -176.9(6) . . . . ?
C32 C23 C24 C25 4.2(10) . . . . ?
C32 C27 C28 C29 -2.9(10) . . . . ?
N5A C20A C21A C22A -178.2(7) . . . . ?
N5A C24A C25A C26A 179.9(7) . . . . ?
C13A C14A C15A C16A 2.4(11) . . . . ?
C13A C18A C19A C20A 168.2(6) . . . . ?
C13A C18A C19A C23A -9.7(12) . . . . ?
C14A C13A C18A C17A -6.9(9) . . . . ?
C14A C13A C18A C19A 176.9(6) . . . . ?
C14A C15A C16A C17A -2.4(11) . . . . ?
C15A C16A C17A C18A -2.3(11) . . . . ?
C15A C16A C17A C22A 176.8(7) . . . . ?
C16A C17A C18A C13A 6.7(9) . . . . ?
C16A C17A C18A C19A -176.8(6) . . . . ?
C16A C17A C22A C21A -177.1(7) . . . . ?
C17A C18A C19A C20A -7.9(9) . . . . ?
C17A C18A C19A C23A 174.2(7) . . . . ?
C18A C13A C14A C15A 2.5(10) . . . . ?
C18A C17A C22A C21A 2.0(10) . . . . ?
C18A C19A C20A N5A -175.6(6) . . . . ?
C18A C19A C20A C21A 6.5(9) . . . . ?
C18A C19A C23A C24A 174.7(7) . . . . ?
C18A C19A C23A C32A -9.1(14) . . . . ?
C19A C20A C21A C22A -0.6(10) . . . . ?
C19A C23A C24A N5A 2.7(7) . . . . ?
C19A C23A C24A C25A -177.3(6) . . . . ?
C19A C23A C32A C27A 175.6(7) . . . . ?
C19A C23A C32A C31A -7.0(13) . . . . ?
C20A N5A C24A C23A -0.9(8) . . . . ?
C20A N5A C24A C25A 179.1(7) . . . . ?
C20A C19A C23A C24A -3.4(7) . . . . ?
C20A C19A C23A C32A 172.9(8) . . . . ?
C20A C21A C22A C17A -3.8(10) . . . . ?
C22A C17A C18A C13A -172.4(6) . . . . ?
C22A C17A C18A C19A 4.1(9) . . . . ?
C23A C19A C20A N5A 2.9(7) . . . . ?
C23A C19A C20A C21A -175.0(6) . . . . ?
C23A C24A C25A C26A -0.1(11) . . . . ?
C24A N5A C20A C19A -1.4(8) . . . . ?
C24A N5A C20A C21A 176.6(6) . . . . ?
C24A C23A C32A C27A -8.5(9) . . . . ?
C24A C23A C32A C31A 168.9(6) . . . . ?
C24A C25A C26A C27A -2.0(11) . . . . ?
C25A C26A C27A C28A -177.7(7) . . . . ?
C25A C26A C27A C32A -1.4(11) . . . . ?
C26A C27A C28A C29A 175.2(7) . . . . ?
C26A C27A C32A C23A 6.8(10) . . . . ?
C26A C27A C32A C31A -170.8(6) . . . . ?
C27A C28A C29A C30A -3.3(11) . . . . ?
C28A C27A C32A C23A -176.8(6) . . . . ?
C28A C27A C32A C31A 5.5(10) . . . . ?
C28A C29A C30A C31A 3.3(11) . . . . ?
C29A C30A C31A C32A 1.3(11) . . . . ?
C30A C31A C32A C23A 176.9(7) . . . . ?
C30A C31A C32A C27A -5.6(10) . . . . ?
C32A C23A C24A N5A -174.5(6) . . . . ?
C32A C23A C24A C25A 5.5(10) . . . . ?
C32A C27A C28A C29A -1.2(11) . . . . ?
N5B C20B C21B C22B -176.4(7) . . . . ?
N5B C24B C25B C26B -177.8(7) . . . . ?
C13B C14B C15B C16B 3.6(12) . . . . ?
C13B C18B C19B C20B 166.5(6) . . . . ?
C13B C18B C19B C23B -12.5(12) . . . . ?
C14B C13B C18B C17B -7.4(10) . . . . ?
C14B C13B C18B C19B 176.7(7) . . . . ?
C14B C15B C16B C17B -2.2(12) . . . . ?
C15B C16B C17B C18B -4.0(11) . . . . ?
C15B C16B C17B C22B 174.5(7) . . . . ?
C16B C17B C18B C13B 8.6(10) . . . . ?
C16B C17B C18B C19B -175.1(6) . . . . ?
C16B C17B C22B C21B -177.9(7) . . . . ?
C17B C18B C19B C20B -9.5(9) . . . . ?
C17B C18B C19B C23B 171.5(7) . . . . ?
C18B C13B C14B C15B 1.4(11) . . . . ?
C18B C17B C22B C21B 0.6(11) . . . . ?
C18B C19B C20B N5B -176.1(6) . . . . ?
C18B C19B C20B C21B 6.1(10) . . . . ?
C18B C19B C23B C24B 175.4(7) . . . . ?
C18B C19B C23B C32B -5.8(14) . . . . ?
C19B C20B C21B C22B 1.0(11) . . . . ?
C19B C23B C24B N5B 3.0(8) . . . . ?
C19B C23B C24B C25B -176.1(6) . . . . ?
C19B C23B C32B C27B 173.1(7) . . . . ?
C19B C23B C32B C31B -11.0(12) . . . . ?
C20B N5B C24B C23B -1.1(8) . . . . ?
C20B N5B C24B C25B 178.0(7) . . . . ?
C20B C19B C23B C24B -3.7(7) . . . . ?
C20B C19B C23B C32B 175.1(8) . . . . ?
C20B C21B C22B C17B -4.4(11) . . . . ?
C22B C17B C18B C13B -169.9(6) . . . . ?
C22B C17B C18B C19B 6.4(9) . . . . ?
C23B C19B C20B N5B 3.2(7) . . . . ?
C23B C19B C20B C21B -174.6(6) . . . . ?
C23B C24B C25B C26B 1.1(11) . . . . ?
C24B N5B C20B C19B -1.5(8) . . . . ?
C24B N5B C20B C21B 176.2(7) . . . . ?
C24B C23B C32B C27B -8.2(9) . . . . ?
C24B C23B C32B C31B 167.7(7) . . . . ?
C24B C25B C26B C27B -3.5(11) . . . . ?
C25B C26B C27B C28B -178.6(7) . . . . ?
C25B C26B C27B C32B -0.2(11) . . . . ?
C26B C27B C28B C29B 175.1(8) . . . . ?
C26B C27B C32B C23B 6.2(10) . . . . ?
C26B C27B C32B C31B -170.2(7) . . . . ?
C27B C28B C29B C30B -2.9(12) . . . . ?
C28B C27B C32B C23B -175.4(6) . . . . ?
C28B C27B C32B C31B 8.3(10) . . . . ?
C28B C29B C30B C31B 3.9(12) . . . . ?
C29B C30B C31B C32B 1.6(12) . . . . ?
C30B C31B C32B C23B 176.4(7) . . . . ?
C30B C31B C32B C27B -7.6(10) . . . . ?
C32B C23B C24B N5B -176.1(6) . . . . ?
C32B C23B C24B C25B 4.8(10) . . . . ?
C32B C27B C28B C29B -3.4(11) . . . . ?
