#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:00:15 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301176 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/04/7160439.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_7160439
loop_
_publ_author_name
'Ozturk, Sena'
'Davis, Alexander R.'
'Seaton, Colin C.'
'Male, Louise'
'Pike, Sarah J.'
_publ_section_title
;
 Solvatomorphism of a 2,6-pyridyldicarboxamide-based foldamer.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5590
_journal_page_last               5599
_journal_paper_doi               10.1039/d5ob00342c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C31 H25 N9 O2, C H4 O'
_chemical_formula_sum            'C32 H29 N9 O3'
_chemical_formula_weight         587.64
_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             2025-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5174(2)
_cell_length_b                   10.26200(10)
_cell_length_c                   26.9629(2)
_cell_measurement_reflns_used    17402
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.92369413264915
_cell_measurement_theta_min      1.4588192232780548
_cell_volume                     5675.92(9)
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 3.23.0-g7aff524e7-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 3.23.0 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67755
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.838
_diffrn_reflns_theta_min         1.464
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9787360884557325
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 9.0.005: AIMLESS, version 0.8.2 : 14/06/24
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'light red'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         10749
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0495
_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)+(0.0980P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7976
_reflns_number_total             10749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00342c2.cif
_cod_data_source_block           1-MeOH
_cod_depositor_comments
'Adding full bibliography for 7160437--7160444.cif.'
_cod_database_code               7160439
_shelx_shelxl_version_number     2019/3
_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   0.999
_shelx_estimated_absorpt_t_min   0.993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O301-H301
 0.84 with sigma of 0.02
 O102-H301
 1.75 with sigma of 0.02
 N105-H10B
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C102(H102), C103(H103), C104(H104), C109(H109),
 C110(H110), C111(H111), C112(H112), C115(H115), C116(H116), C117(H117),
 C118(H118), C122(H122), C123(H123), C124(H124), C125(H125), C128(H128),
 C129(H129), C130(H130), C131(H131)
3.b Idealised Me refined as rotating group:
 C201(H20A,H20B,H20C), C301(H30A,H30B,H30C)
;
_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
C1 C 0.12595(9) 0.39940(17) 0.07184(6) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.05937(9) 0.41828(18) 0.06606(7) 0.0281(4) Uani 1 1 d . . . . .
H2 H 0.040654 0.437189 0.034368 0.034 Uiso 1 1 calc R U . . .
C3 C 0.02065(9) 0.40905(18) 0.10738(7) 0.0305(4) Uani 1 1 d . . . . .
H3 H -0.024864 0.425333 0.104741 0.037 Uiso 1 1 calc R U . . .
C4 C 0.04907(9) 0.37583(18) 0.15252(7) 0.0281(4) Uani 1 1 d . . . . .
H4 H 0.023429 0.366919 0.181281 0.034 Uiso 1 1 calc R U . . .
C5 C 0.11612(9) 0.35574(17) 0.15487(6) 0.0236(4) Uani 1 1 d . . . . .
C6 C 0.16953(9) 0.41196(17) 0.02782(6) 0.0249(4) Uani 1 1 d . . . . .
C7 C 0.28748(9) 0.44468(18) 0.01027(6) 0.0250(4) Uani 1 1 d . . . . .
C8 C 0.34727(9) 0.46807(18) 0.03492(6) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.40391(10) 0.4835(2) 0.00788(7) 0.0335(5) Uani 1 1 d . . . . .
H9 H 0.444369 0.498696 0.024637 0.040 Uiso 1 1 calc R U . . .
C10 C 0.40126(10) 0.4768(2) -0.04333(7) 0.0400(5) Uani 1 1 d . . . . .
H10 H 0.439924 0.486447 -0.061784 0.048 Uiso 1 1 calc R U . . .
C11 C 0.34193(10) 0.4559(2) -0.06772(7) 0.0384(5) Uani 1 1 d . . . . .
H11 H 0.340249 0.453006 -0.102942 0.046 Uiso 1 1 calc R U . . .
C12 C 0.28523(10) 0.4393(2) -0.04151(7) 0.0306(4) Uani 1 1 d . . . . .
H12 H 0.245004 0.424406 -0.058622 0.037 Uiso 1 1 calc R U . . .
C13 C 0.39559(9) 0.50946(17) 0.16116(6) 0.0233(4) Uani 1 1 d . . . . .
C14 C 0.45597(9) 0.50585(17) 0.18734(7) 0.0267(4) Uani 1 1 d . . . . .
C15 C 0.45549(10) 0.52872(18) 0.23879(7) 0.0303(4) Uani 1 1 d . . . . .
H15 H 0.495398 0.527620 0.257264 0.036 Uiso 1 1 calc R U . . .
C16 C 0.39847(10) 0.55252(19) 0.26262(7) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.399426 0.566945 0.297426 0.038 Uiso 1 1 calc R U . . .
C17 C 0.33910(10) 0.55599(18) 0.23684(7) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.299842 0.572893 0.253804 0.036 Uiso 1 1 calc R U . . .
C18 C 0.33796(9) 0.53452(17) 0.18620(7) 0.0256(4) Uani 1 1 d . . . . .
H18 H 0.297645 0.536831 0.168286 0.031 Uiso 1 1 calc R U . . .
C19 C 0.14845(9) 0.31480(17) 0.20312(7) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.25890(8) 0.26347(17) 0.23723(6) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.32122(9) 0.22230(17) 0.22311(6) 0.0235(4) Uani 1 1 d . . . . .
C22 C 0.36891(9) 0.19815(18) 0.25934(7) 0.0270(4) Uani 1 1 d . . . . .
H22 H 0.411274 0.172246 0.249707 0.032 Uiso 1 1 calc R U . . .
C23 C 0.35560(10) 0.21126(19) 0.30901(7) 0.0312(4) Uani 1 1 d . . . . .
H23 H 0.388251 0.193077 0.333507 0.037 Uiso 1 1 calc R U . . .
C24 C 0.29352(9) 0.2516(2) 0.32290(7) 0.0312(4) Uani 1 1 d . . . . .
H24 H 0.284279 0.261386 0.357083 0.037 Uiso 1 1 calc R U . . .
C25 C 0.24549(9) 0.27745(19) 0.28784(6) 0.0283(4) Uani 1 1 d . . . . .
H25 H 0.203486 0.304604 0.297853 0.034 Uiso 1 1 calc R U . . .
C26 C 0.40011(9) 0.16643(17) 0.10898(7) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.46658(10) 0.15996(19) 0.09600(7) 0.0305(4) Uani 1 1 d . . . . .
C28 C 0.48061(10) 0.1399(2) 0.04561(7) 0.0350(5) Uani 1 1 d . . . . .
H28 H 0.524725 0.135654 0.035672 0.042 Uiso 1 1 calc R U . . .
C29 C 0.43144(11) 0.1265(2) 0.01064(7) 0.0366(5) Uani 1 1 d . . . . .
H29 H 0.442164 0.111825 -0.023013 0.044 Uiso 1 1 calc R U . . .
C30 C 0.36605(11) 0.1341(2) 0.02362(7) 0.0355(5) Uani 1 1 d . . . . .
H30 H 0.332454 0.125157 -0.000890 0.043 Uiso 1 1 calc R U . . .
C31 C 0.35093(10) 0.15478(18) 0.07285(7) 0.0300(4) Uani 1 1 d . . . . .
H31 H 0.306594 0.161115 0.082075 0.036 Uiso 1 1 calc R U . . .
N1 N 0.15455(7) 0.36997(14) 0.11549(5) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.23323(7) 0.42687(15) 0.04035(6) 0.0244(3) Uani 1 1 d . . . . .
H2A H 0.2417(10) 0.4300(19) 0.0714(8) 0.029(5) Uiso 1 1 d . . . . .
N3 N 0.34411(7) 0.47948(14) 0.08727(5) 0.0235(3) Uani 1 1 d . . . . .
N4 N 0.39901(7) 0.48882(14) 0.10948(5) 0.0243(3) Uani 1 1 d . . . . .
N5 N 0.51336(8) 0.48487(18) 0.16355(7) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.5074(10) 0.444(2) 0.1306(8) 0.040(6) Uiso 1 1 d . . . . .
H5B H 0.5481(14) 0.455(3) 0.1851(10) 0.067(8) Uiso 1 1 d . . . . .
N6 N 0.21351(7) 0.29495(15) 0.19978(6) 0.0243(3) Uani 1 1 d . . . . .
H6 H 0.2294(11) 0.297(2) 0.1708(8) 0.035(6) Uiso 1 1 d . . . . .
N7 N 0.33065(7) 0.20850(14) 0.17134(5) 0.0251(3) Uani 1 1 d . . . . .
N8 N 0.38921(7) 0.18491(15) 0.15995(5) 0.0264(3) Uani 1 1 d . . . . .
N9 N 0.51565(9) 0.1722(2) 0.13044(7) 0.0413(5) Uani 1 1 d . . . . .
H9A H 0.5602(14) 0.177(2) 0.1177(9) 0.059(7) Uiso 1 1 d . . . . .
H9B H 0.5051(13) 0.192(3) 0.1602(10) 0.062(8) Uiso 1 1 d . . . . .
O1 O 0.14710(6) 0.40894(14) -0.01500(5) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.11635(6) 0.30130(13) 0.24091(5) 0.0305(3) Uani 1 1 d . . . . .
C101 C 0.60877(9) 0.34271(16) 0.32731(6) 0.0218(4) Uani 1 1 d . . . . .
C102 C 0.54193(9) 0.33183(17) 0.33329(7) 0.0256(4) Uani 1 1 d . . . . .
H102 H 0.512732 0.338809 0.305634 0.031 Uiso 1 1 calc R U . . .
C103 C 0.51877(9) 0.31054(18) 0.38061(7) 0.0274(4) Uani 1 1 d . . . . .
H103 H 0.473264 0.303745 0.385922 0.033 Uiso 1 1 calc R U . . .
C104 C 0.56264(9) 0.29934(18) 0.41994(7) 0.0261(4) Uani 1 1 d . . . . .
H104 H 0.547882 0.285348 0.452685 0.031 Uiso 1 1 calc R U . . .
C105 C 0.62886(8) 0.30899(17) 0.41053(6) 0.0220(4) Uani 1 1 d . . . . .
C106 C 0.63625(9) 0.36768(17) 0.27657(6) 0.0233(4) Uani 1 1 d . . . . .
C107 C 0.74426(9) 0.41053(18) 0.23907(6) 0.0248(4) Uani 1 1 d . . . . .
C108 C 0.80697(9) 0.45531(18) 0.25300(7) 0.0262(4) Uani 1 1 d . . . . .
C109 C 0.85384(10) 0.47406(19) 0.21701(7) 0.0332(5) Uani 1 1 d . . . . .
H109 H 0.896163 0.504097 0.226248 0.040 Uiso 1 1 calc R U . . .
C110 C 0.83861(11) 0.4489(2) 0.16802(8) 0.0393(5) Uani 1 1 d . . . . .
H110 H 0.870324 0.462989 0.143386 0.047 Uiso 1 1 calc R U . . .
C111 C 0.77704(11) 0.4030(2) 0.15432(7) 0.0380(5) Uani 1 1 d . . . . .
H111 H 0.767516 0.384372 0.120428 0.046 Uiso 1 1 calc R U . . .
C112 C 0.72927(10) 0.38384(19) 0.18939(7) 0.0309(4) Uani 1 1 d . . . . .
H112 H 0.687209 0.353181 0.179740 0.037 Uiso 1 1 calc R U . . .
C113 C 0.87609(11) 0.52558(18) 0.37236(7) 0.0341(5) Uani 1 1 d . . . . .
C114 C 0.93781(11) 0.5201(2) 0.39487(8) 0.0381(5) Uani 1 1 d . . . . .
C115 C 0.94418(11) 0.5477(2) 0.44584(8) 0.0395(5) Uani 1 1 d . . . . .
H115 H 0.986012 0.548078 0.461579 0.047 Uiso 1 1 calc R U . . .
C116 C 0.88952(12) 0.5742(2) 0.47273(9) 0.0443(5) Uani 1 1 d . . . . .
H116 H 0.894278 0.590513 0.507301 0.053 Uiso 1 1 calc R U . . .
C117 C 0.82818(12) 0.5780(2) 0.45127(8) 0.0415(5) Uani 1 1 d . . . . .
H117 H 0.791282 0.596780 0.470773 0.050 Uiso 1 1 calc R U . . .
C118 C 0.82075(12) 0.55398(19) 0.40079(7) 0.0376(5) Uani 1 1 d . . . . .
H118 H 0.778684 0.556639 0.385458 0.045 Uiso 1 1 calc R U . . .
C119 C 0.67771(9) 0.29174(17) 0.45214(6) 0.0231(4) Uani 1 1 d . . . . .
C120 C 0.79672(9) 0.25446(17) 0.46556(6) 0.0236(4) Uani 1 1 d . . . . .
C121 C 0.85485(9) 0.23232(17) 0.43951(6) 0.0230(4) Uani 1 1 d . . . . .
C122 C 0.91447(9) 0.22894(17) 0.46533(7) 0.0265(4) Uani 1 1 d . . . . .
H122 H 0.953748 0.216676 0.447844 0.032 Uiso 1 1 calc R U . . .
C123 C 0.91644(9) 0.24337(19) 0.51620(7) 0.0305(4) Uani 1 1 d . . . . .
H123 H 0.957104 0.242146 0.533664 0.037 Uiso 1 1 calc R U . . .
C124 C 0.85925(10) 0.25964(19) 0.54182(7) 0.0308(4) Uani 1 1 d . . . . .
H124 H 0.860989 0.266882 0.576948 0.037 Uiso 1 1 calc R U . . .
C125 C 0.79940(9) 0.26555(19) 0.51707(7) 0.0295(4) Uani 1 1 d . . . . .
H125 H 0.760512 0.277083 0.535115 0.035 Uiso 1 1 calc R U . . .
C126 C 0.89832(9) 0.17672(17) 0.31425(7) 0.0247(4) Uani 1 1 d . . . . .
C127 C 0.95913(9) 0.17669(18) 0.29022(7) 0.0282(4) Uani 1 1 d . . . . .
C128 C 0.95917(10) 0.15212(19) 0.23866(7) 0.0313(4) Uani 1 1 d . . . . .
H128 H 0.999321 0.151922 0.221702 0.038 Uiso 1 1 calc R U . . .
C129 C 0.90241(10) 0.12861(19) 0.21273(7) 0.0327(4) Uani 1 1 d . . . . .
H129 H 0.903644 0.112767 0.178050 0.039 Uiso 1 1 calc R U . . .
C130 C 0.84260(10) 0.12765(19) 0.23669(7) 0.0324(4) Uani 1 1 d . . . . .
H130 H 0.803440 0.110417 0.218470 0.039 Uiso 1 1 calc R U . . .
C131 C 0.84085(9) 0.15188(18) 0.28697(7) 0.0278(4) Uani 1 1 d . . . . .
H131 H 0.800221 0.151732 0.303270 0.033 Uiso 1 1 calc R U . . .
N101 N 0.65208(7) 0.33129(14) 0.36503(5) 0.0217(3) Uani 1 1 d . . . . .
N102 N 0.70092(7) 0.38874(15) 0.27792(6) 0.0238(3) Uani 1 1 d . . . . .
H10A H 0.7199(10) 0.393(2) 0.3058(8) 0.031(6) Uiso 1 1 d . . . . .
N103 N 0.81551(8) 0.47803(15) 0.30484(6) 0.0285(4) Uani 1 1 d . . . . .
N104 N 0.87280(8) 0.49881(15) 0.32004(6) 0.0324(4) Uani 1 1 d . . . . .
N105 N 0.99202(10) 0.4904(2) 0.36784(8) 0.0482(5) Uani 1 1 d D . . . .
H10B H 1.0261(14) 0.454(3) 0.3865(12) 0.111(13) Uiso 1 1 d D . . . .
H10C H 0.9795(12) 0.461(2) 0.3336(10) 0.054(7) Uiso 1 1 d . . . . .
N106 N 0.73901(7) 0.26757(15) 0.43715(6) 0.0247(3) Uani 1 1 d . . . . .
H106 H 0.7453(11) 0.262(2) 0.4038(9) 0.046(6) Uiso 1 1 d . . . . .
N107 N 0.84783(7) 0.21324(14) 0.38730(5) 0.0243(3) Uani 1 1 d . . . . .
N108 N 0.90186(7) 0.20110(14) 0.36552(5) 0.0250(3) Uani 1 1 d . . . . .
N109 N 1.01669(9) 0.1960(2) 0.31525(7) 0.0407(4) Uani 1 1 d . . . . .
H10D H 1.0196(12) 0.207(2) 0.3504(10) 0.055(7) Uiso 1 1 d . . . . .
H10E H 1.0558(13) 0.224(2) 0.2979(9) 0.053(7) Uiso 1 1 d . . . . .
O101 O 0.60099(6) 0.36786(13) 0.23927(4) 0.0295(3) Uani 1 1 d . . . . .
O102 O 0.66013(6) 0.29765(13) 0.49570(4) 0.0302(3) Uani 1 1 d D . . . .
C201 C 0.14117(12) 0.2040(3) -0.10694(9) 0.0517(6) Uani 1 1 d . . . . .
H20A H 0.130886 0.139796 -0.132826 0.078 Uiso 1 1 calc R U . . .
H20B H 0.171907 0.166000 -0.082720 0.078 Uiso 1 1 calc R U . . .
H20C H 0.160804 0.281209 -0.121986 0.078 Uiso 1 1 calc R U . . .
O201 O 0.08300(7) 0.24047(18) -0.08270(5) 0.0451(4) Uani 1 1 d . . . . .
H201 H 0.0899(13) 0.309(3) -0.0599(10) 0.068 Uiso 1 1 d . U . . .
C301 C 0.68568(15) 0.4376(3) 0.60780(9) 0.0660(8) Uani 1 1 d . . . . .
H30A H 0.659823 0.509558 0.593854 0.099 Uiso 1 1 calc R U . . .
H30B H 0.728516 0.435934 0.592358 0.099 Uiso 1 1 calc R U . . .
H30C H 0.691258 0.449903 0.643674 0.099 Uiso 1 1 calc R U . . .
O301 O 0.65303(8) 0.31796(19) 0.59840(5) 0.0540(5) Uani 1 1 d D . . . .
H301 H 0.6554(15) 0.312(3) 0.5630(5) 0.081 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0015 '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 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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
C2 C1 C6 119.93(16) . . ?
N1 C1 C2 122.98(17) . . ?
N1 C1 C6 117.09(15) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.70(17) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.14(17) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.44(17) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C19 119.88(16) . . ?
N1 C5 C4 122.92(17) . . ?
N1 C5 C19 117.20(15) . . ?
N2 C6 C1 113.50(15) . . ?
O1 C6 C1 121.25(16) . . ?
O1 C6 N2 125.24(17) . . ?
C12 C7 C8 119.40(17) . . ?
C12 C7 N2 124.20(16) . . ?
N2 C7 C8 116.40(15) . . ?
C7 C8 N3 115.35(15) . . ?
C9 C8 C7 120.12(16) . . ?
C9 C8 N3 124.48(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.01(18) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.85(18) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.99(18) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.61(18) . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 120.33(16) . . ?
C18 C13 N4 124.29(16) . . ?
N4 C13 C14 115.37(16) . . ?
C15 C14 C13 117.69(17) . . ?
N5 C14 C13 121.55(17) . . ?
N5 C14 C15 120.73(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.03(17) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.25(17) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.13(18) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.58(17) . . ?
C17 C18 H18 119.7 . . ?
N6 C19 C5 113.69(15) . . ?
O2 C19 C5 120.76(16) . . ?
O2 C19 N6 125.55(17) . . ?
C25 C20 C21 119.36(17) . . ?
N6 C20 C21 118.05(15) . . ?
N6 C20 C25 122.52(16) . . ?
C20 C21 N7 116.00(16) . . ?
C22 C21 C20 119.61(16) . . ?
C22 C21 N7 124.39(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.98(17) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.23(18) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.10(17) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.71(17) . . ?
C24 C25 H25 120.1 . . ?
C31 C26 C27 120.70(16) . . ?
C31 C26 N8 124.50(17) . . ?
N8 C26 C27 114.80(17) . . ?
C28 C27 C26 117.46(18) . . ?
N9 C27 C26 121.98(17) . . ?
N9 C27 C28 120.56(18) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.99(18) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.26(18) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(2) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.67(18) . . ?
C30 C31 H31 119.7 . . ?
C1 N1 C5 117.74(15) . . ?
C6 N2 C7 130.14(16) . . ?
C6 N2 H2A 115.3(14) . . ?
C7 N2 H2A 114.5(14) . . ?
N4 N3 C8 114.71(15) . . ?
N3 N4 C13 114.59(15) . . ?
C14 N5 H5A 113.4(13) . . ?
C14 N5 H5B 113.7(16) . . ?
H5A N5 H5B 119(2) . . ?
C19 N6 C20 129.05(15) . . ?
C19 N6 H6 116.9(15) . . ?
C20 N6 H6 113.9(15) . . ?
N8 N7 C21 113.88(15) . . ?
N7 N8 C26 115.51(15) . . ?
C27 N9 H9A 116.5(15) . . ?
C27 N9 H9B 117.5(18) . . ?
H9A N9 H9B 125(2) . . ?
C102 C101 C106 120.37(15) . . ?
N101 C101 C102 123.07(16) . . ?
N101 C101 C106 116.56(15) . . ?
C101 C102 H102 120.8 . . ?
C101 C102 C103 118.45(16) . . ?
C103 C102 H102 120.8 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.27(17) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 120.7 . . ?
C103 C104 C105 118.55(16) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 C119 119.73(15) . . ?
N101 C105 C104 122.94(16) . . ?
N101 C105 C119 117.33(15) . . ?
N102 C106 C101 112.85(15) . . ?
O101 C106 C101 121.17(16) . . ?
O101 C106 N102 125.99(16) . . ?
C112 C107 C108 120.15(17) . . ?
C112 C107 N102 123.61(17) . . ?
N102 C107 C108 116.14(16) . . ?
C107 C108 N103 114.12(15) . . ?
C109 C108 C107 119.87(17) . . ?
C109 C108 N103 126.01(17) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 C108 119.74(19) . . ?
C110 C109 H109 120.1 . . ?
C109 C110 H110 119.8 . . ?
C109 C110 C111 120.42(18) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.08(19) . . ?
C112 C111 H111 119.5 . . ?
C107 C112 H112 120.6 . . ?
C111 C112 C107 118.72(19) . . ?
C111 C112 H112 120.6 . . ?
C114 C113 C118 120.31(19) . . ?
C114 C113 N104 116.37(19) . . ?
C118 C113 N104 123.31(18) . . ?
C113 C114 C115 118.9(2) . . ?
N105 C114 C113 121.0(2) . . ?
N105 C114 C115 120.1(2) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 C114 119.6(2) . . ?
C116 C115 H115 120.2 . . ?
C115 C116 H116 118.9 . . ?
C115 C116 C117 122.2(2) . . ?
C117 C116 H116 118.9 . . ?
C116 C117 H117 120.4 . . ?
C116 C117 C118 119.3(2) . . ?
C118 C117 H117 120.4 . . ?
C113 C118 H118 120.2 . . ?
C117 C118 C113 119.6(2) . . ?
C117 C118 H118 120.2 . . ?
N106 C119 C105 114.20(14) . . ?
O102 C119 C105 120.09(16) . . ?
O102 C119 N106 125.70(16) . . ?
C125 C120 C121 119.41(16) . . ?
C125 C120 N106 123.52(17) . . ?
N106 C120 C121 117.05(15) . . ?
C120 C121 N107 116.28(15) . . ?
C122 C121 C120 119.71(16) . . ?
C122 C121 N107 124.02(16) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.09(17) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.07(18) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.4 . . ?
C123 C124 C125 121.10(17) . . ?
C125 C124 H124 119.4 . . ?
C120 C125 H125 120.2 . . ?
C124 C125 C120 119.53(17) . . ?
C124 C125 H125 120.2 . . ?
C131 C126 C127 119.95(17) . . ?
C131 C126 N108 125.15(16) . . ?
N108 C126 C127 114.89(16) . . ?
C128 C127 C126 117.88(17) . . ?
N109 C127 C126 122.37(17) . . ?
N109 C127 C128 119.73(17) . . ?
C127 C128 H128 119.4 . . ?
C129 C128 C127 121.15(18) . . ?
C129 C128 H128 119.4 . . ?
C128 C129 H129 119.6 . . ?
C128 C129 C130 120.76(18) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 H130 120.2 . . ?
C131 C130 C129 119.53(18) . . ?
C131 C130 H130 120.2 . . ?
C126 C131 H131 119.6 . . ?
C130 C131 C126 120.73(17) . . ?
C130 C131 H131 119.6 . . ?
C101 N101 C105 117.71(15) . . ?
C106 N102 C107 130.10(16) . . ?
C106 N102 H10A 118.1(14) . . ?
C107 N102 H10A 111.7(14) . . ?
N104 N103 C108 116.38(16) . . ?
N103 N104 C113 112.24(16) . . ?
C114 N105 H10B 114(2) . . ?
C114 N105 H10C 111.1(14) . . ?
H10B N105 H10C 124(3) . . ?
C119 N106 C120 129.35(15) . . ?
C119 N106 H106 117.1(15) . . ?
C120 N106 H106 113.4(15) . . ?
N108 N107 C121 113.44(15) . . ?
N107 N108 C126 116.32(15) . . ?
C127 N109 H10D 123.1(15) . . ?
C127 N109 H10E 121.1(14) . . ?
H10D N109 H10E 114(2) . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O201 C201 H20A 109.5 . . ?
O201 C201 H20B 109.5 . . ?
O201 C201 H20C 109.5 . . ?
C201 O201 H201 112.3(16) . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O301 C301 H30A 109.5 . . ?
O301 C301 H30B 109.5 . . ?
O301 C301 H30C 109.5 . . ?
C301 O301 H301 101.6(18) . . ?
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
C1 C2 1.385(3) . ?
C1 C6 1.506(2) . ?
C1 N1 1.339(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 C19 1.508(3) . ?
C5 N1 1.343(2) . ?
C6 N2 1.352(2) . ?
C6 O1 1.235(2) . ?
C7 C8 1.404(3) . ?
C7 C12 1.397(2) . ?
C7 N2 1.402(2) . ?
C8 C9 1.393(3) . ?
C8 N3 1.419(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(2) . ?
C13 C18 1.397(3) . ?
C13 N4 1.413(2) . ?
C14 C15 1.407(3) . ?
C14 N5 1.369(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 N6 1.355(2) . ?
C19 O2 1.232(2) . ?
C20 C21 1.406(2) . ?
C20 C25 1.405(2) . ?
C20 N6 1.398(2) . ?
C21 C22 1.391(3) . ?
C21 N7 1.420(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.416(3) . ?
C26 C31 1.394(3) . ?
C26 N8 1.410(2) . ?
C27 C28 1.409(3) . ?
C27 N9 1.362(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
N2 H2A 0.85(2) . ?
N3 N4 1.269(2) . ?
N5 H5A 0.99(2) . ?
N5 H5B 0.96(3) . ?
N6 H6 0.85(2) . ?
N7 N8 1.269(2) . ?
N9 H9A 0.98(3) . ?
N9 H9B 0.86(3) . ?
C101 C102 1.388(3) . ?
C101 C106 1.512(2) . ?
C101 N101 1.342(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.388(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.382(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.391(2) . ?
C105 C119 1.500(2) . ?
C105 N101 1.344(2) . ?
C106 N102 1.344(2) . ?
C106 O101 1.227(2) . ?
C107 C108 1.410(3) . ?
C107 C112 1.396(2) . ?
C107 N102 1.405(2) . ?
C108 C109 1.393(3) . ?
C108 N103 1.424(2) . ?
C109 H109 0.9500 . ?
C109 C110 1.376(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.391(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.389(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.394(3) . ?
C113 C118 1.413(3) . ?
C113 N104 1.437(3) . ?
C114 C115 1.407(3) . ?
C114 N105 1.376(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.375(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.375(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.389(3) . ?
C118 H118 0.9500 . ?
C119 N106 1.352(2) . ?
C119 O102 1.237(2) . ?
C120 C121 1.414(2) . ?
C120 C125 1.394(2) . ?
C120 N106 1.404(2) . ?
C121 C122 1.396(3) . ?
C121 N107 1.426(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.379(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.383(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.387(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.417(3) . ?
C126 C131 1.401(3) . ?
C126 N108 1.405(2) . ?
C127 C128 1.413(3) . ?
C127 N109 1.363(3) . ?
C128 H128 0.9500 . ?
C128 C129 1.368(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.398(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.380(3) . ?
C131 H131 0.9500 . ?
N102 H10A 0.84(2) . ?
N103 N104 1.256(2) . ?
N105 H10B 0.932(18) . ?
N105 H10C 1.00(3) . ?
N106 H106 0.91(2) . ?
N107 N108 1.271(2) . ?
N109 H10D 0.96(3) . ?
N109 H10E 0.98(3) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 O201 1.422(3) . ?
O201 H201 0.94(3) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 O301 1.419(3) . ?
O301 H301 0.960(13) . ?
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
C12 H12 O1 0.95 2.35 2.953(2) 120.7 . yes
C25 H25 O2 0.95 2.33 2.924(2) 119.8 . yes
N2 H2A N1 0.85(2) 2.25(2) 2.680(2) 111.1(16) . yes
N2 H2A N3 0.85(2) 2.20(2) 2.637(2) 112.1(16) . yes
N5 H5B O101 0.96(3) 2.01(3) 2.949(2) 165(2) . yes
N6 H6 N1 0.85(2) 2.25(2) 2.667(2) 110.3(17) . yes
N6 H6 N7 0.85(2) 2.27(2) 2.688(2) 110.6(17) . yes
N9 H9A O301 0.98(3) 1.98(3) 2.966(2) 174(2) 4_565 yes
C112 H112 O101 0.95 2.42 2.984(2) 118.1 . yes
C125 H125 O102 0.95 2.31 2.922(2) 121.8 . yes
N102 H10A N103 0.84(2) 2.15(2) 2.613(2) 114.7(17) . yes
N105 H10B O201 0.932(18) 2.45(2) 3.283(3) 149(3) 4_666 yes
N106 H106 N107 0.91(2) 2.22(2) 2.687(2) 111.4(18) . yes
N109 H10D O201 0.96(3) 2.27(3) 3.114(2) 147(2) 4_666 yes
N109 H10E O2 0.98(3) 2.15(3) 3.087(2) 160(2) 1_655 yes
O201 H201 O1 0.94(3) 1.96(3) 2.821(2) 151(2) . yes
O301 H301 O102 0.960(13) 1.824(13) 2.7837(19) 179(3) . 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
C1 C2 C3 C4 -2.8(3) . . . . ?
C1 C6 N2 C7 -178.21(17) . . . . ?
C2 C1 C6 N2 162.84(16) . . . . ?
C2 C1 C6 O1 -16.9(3) . . . . ?
C2 C1 N1 C5 1.4(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C19 -177.87(16) . . . . ?
C3 C4 C5 N1 1.5(3) . . . . ?
C4 C5 C19 N6 178.14(15) . . . . ?
C4 C5 C19 O2 -1.4(3) . . . . ?
C4 C5 N1 C1 -2.9(2) . . . . ?
C5 C19 N6 C20 176.29(16) . . . . ?
C6 C1 C2 C3 -178.55(16) . . . . ?
C6 C1 N1 C5 -178.62(15) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 N3 N4 173.94(15) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
C8 C7 N2 C6 174.90(17) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C8 N3 N4 C13 175.71(14) . . . . ?
C9 C8 N3 N4 -8.7(2) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C12 C7 C8 N3 176.41(16) . . . . ?
C12 C7 N2 C6 -5.7(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C13 N4 N3 173.35(15) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C18 C13 C14 N5 -178.28(17) . . . . ?
C18 C13 N4 N3 -7.8(2) . . . . ?
C19 C5 N1 C1 176.47(15) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C20 C21 N7 N8 172.83(15) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
C21 C20 N6 C19 167.46(17) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C21 N7 N8 C26 178.05(14) . . . . ?
C22 C21 N7 N8 -7.1(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C25 C20 C21 C22 -1.1(3) . . . . ?
C25 C20 C21 N7 179.02(15) . . . . ?
C25 C20 N6 C19 -15.6(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C26 C31 C30 1.3(3) . . . . ?
C27 C26 N8 N7 170.85(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C31 C26 C27 C28 -0.7(3) . . . . ?
C31 C26 C27 N9 179.39(19) . . . . ?
C31 C26 N8 N7 -9.2(3) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
N1 C1 C6 N2 -17.1(2) . . . . ?
N1 C1 C6 O1 163.17(16) . . . . ?
N1 C5 C19 N6 -1.3(2) . . . . ?
N1 C5 C19 O2 179.16(16) . . . . ?
N2 C7 C8 C9 178.36(17) . . . . ?
N2 C7 C8 N3 -4.1(2) . . . . ?
N2 C7 C12 C11 -178.81(18) . . . . ?
N3 C8 C9 C10 -176.79(18) . . . . ?
N4 C13 C14 C15 178.61(15) . . . . ?
N4 C13 C14 N5 0.6(2) . . . . ?
N4 C13 C18 C17 -178.81(16) . . . . ?
N5 C14 C15 C16 178.58(18) . . . . ?
N6 C20 C21 C22 175.93(16) . . . . ?
N6 C20 C21 N7 -4.0(2) . . . . ?
N6 C20 C25 C24 -176.41(17) . . . . ?
N7 C21 C22 C23 -178.68(16) . . . . ?
N8 C26 C27 C28 179.23(16) . . . . ?
N8 C26 C27 N9 -0.7(3) . . . . ?
N8 C26 C31 C30 -178.66(17) . . . . ?
N9 C27 C28 C29 179.52(19) . . . . ?
O1 C6 N2 C7 1.5(3) . . . . ?
O2 C19 N6 C20 -4.2(3) . . . . ?
C101 C102 C103 C104 -0.8(3) . . . . ?
C101 C106 N102 C107 177.46(17) . . . . ?
C102 C101 C106 N102 173.64(16) . . . . ?
C102 C101 C106 O101 -6.2(2) . . . . ?
C102 C101 N101 C105 -0.4(2) . . . . ?
C102 C103 C104 C105 -0.4(3) . . . . ?
C103 C104 C105 C119 -177.49(16) . . . . ?
C103 C104 C105 N101 1.3(3) . . . . ?
C104 C105 C119 N106 162.76(16) . . . . ?
C104 C105 C119 O102 -15.9(2) . . . . ?
C104 C105 N101 C101 -0.9(2) . . . . ?
C105 C119 N106 C120 175.71(16) . . . . ?
C106 C101 C102 C103 -179.19(16) . . . . ?
C106 C101 N101 C105 -179.97(15) . . . . ?
C107 C108 C109 C110 0.1(3) . . . . ?
C107 C108 N103 N104 169.60(16) . . . . ?
C108 C107 C112 C111 -0.4(3) . . . . ?
C108 C107 N102 C106 167.66(17) . . . . ?
C108 C109 C110 C111 -1.0(3) . . . . ?
C108 N103 N104 C113 177.74(15) . . . . ?
C109 C108 N103 N104 -10.8(3) . . . . ?
C109 C110 C111 C112 1.3(3) . . . . ?
C110 C111 C112 C107 -0.6(3) . . . . ?
C112 C107 C108 C109 0.6(3) . . . . ?
C112 C107 C108 N103 -179.74(16) . . . . ?
C112 C107 N102 C106 -15.8(3) . . . . ?
C113 C114 C115 C116 2.6(3) . . . . ?
C114 C113 C118 C117 0.7(3) . . . . ?
C114 C113 N104 N103 165.66(16) . . . . ?
C114 C115 C116 C117 -1.6(3) . . . . ?
C115 C116 C117 C118 0.2(3) . . . . ?
C116 C117 C118 C113 0.3(3) . . . . ?
C118 C113 C114 C115 -2.2(3) . . . . ?
C118 C113 C114 N105 178.90(19) . . . . ?
C118 C113 N104 N103 -13.3(3) . . . . ?
C119 C105 N101 C101 177.92(15) . . . . ?
C120 C121 C122 C123 1.9(3) . . . . ?
C120 C121 N107 N108 176.28(15) . . . . ?
C121 C120 C125 C124 2.4(3) . . . . ?
C121 C120 N106 C119 -178.41(17) . . . . ?
C121 C122 C123 C124 0.8(3) . . . . ?
C121 N107 N108 C126 177.50(14) . . . . ?
C122 C121 N107 N108 -4.4(2) . . . . ?
C122 C123 C124 C125 -1.9(3) . . . . ?
C123 C124 C125 C120 0.2(3) . . . . ?
C125 C120 C121 C122 -3.5(3) . . . . ?
C125 C120 C121 N107 175.89(15) . . . . ?
C125 C120 N106 C119 -0.2(3) . . . . ?
C126 C127 C128 C129 -0.2(3) . . . . ?
C127 C126 C131 C130 -0.2(3) . . . . ?
C127 C126 N108 N107 173.96(15) . . . . ?
C127 C128 C129 C130 -0.3(3) . . . . ?
C128 C129 C130 C131 0.6(3) . . . . ?
C129 C130 C131 C126 -0.3(3) . . . . ?
C131 C126 C127 C128 0.5(3) . . . . ?
C131 C126 C127 N109 -177.80(18) . . . . ?
C131 C126 N108 N107 -6.9(2) . . . . ?
N101 C101 C102 C103 1.2(3) . . . . ?
N101 C101 C106 N102 -6.7(2) . . . . ?
N101 C101 C106 O101 173.38(15) . . . . ?
N101 C105 C119 N106 -16.1(2) . . . . ?
N101 C105 C119 O102 165.21(16) . . . . ?
N102 C107 C108 C109 177.26(16) . . . . ?
N102 C107 C108 N103 -3.1(2) . . . . ?
N102 C107 C112 C111 -176.76(17) . . . . ?
N103 C108 C109 C110 -179.53(18) . . . . ?
N104 C113 C114 C115 178.87(17) . . . . ?
N104 C113 C114 N105 -0.1(3) . . . . ?
N104 C113 C118 C117 179.62(18) . . . . ?
N105 C114 C115 C116 -178.5(2) . . . . ?
N106 C120 C121 C122 174.86(15) . . . . ?
N106 C120 C121 N107 -5.8(2) . . . . ?
N106 C120 C125 C124 -175.80(17) . . . . ?
N107 C121 C122 C123 -177.45(16) . . . . ?
N108 C126 C127 C128 179.68(16) . . . . ?
N108 C126 C127 N109 1.4(3) . . . . ?
N108 C126 C131 C130 -179.30(17) . . . . ?
N109 C127 C128 C129 178.10(19) . . . . ?
O101 C106 N102 C107 -2.7(3) . . . . ?
O102 C119 N106 C120 -5.7(3) . . . . ?
