#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:56:22 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247604.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_7247604
loop_
_publ_author_name
'Manoharan, Deepak'
'Ahmad, Shamim'
'Tothadi, Srinu'
'Emmerling, Franziska'
'Bhattacharya, Biswajit'
'Ghosh, Soumyajit'
_publ_section_title
;
 Linker size dependent mechanical properties of di-imine based molecular
 crystals
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6416
_journal_page_last               6423
_journal_paper_doi               10.1039/D3CE00928A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C33 H50 N2 O2'
_chemical_formula_sum            'C33 H50 N2 O2'
_chemical_formula_weight         506.75
_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   geom
_audit_creation_date             2023-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-01 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.550(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9128(12)
_cell_length_b                   10.0522(9)
_cell_length_c                   29.338(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.869
_cell_measurement_theta_min      2.316
_cell_volume                     3218.2(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            122904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1153 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.9347. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0868
_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)+(0.1396P)²+2.4416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.3022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3980
_reflns_number_total             6640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00928a3.cif
_cod_data_source_block           mm_8_2_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7247601--7247604.cif.'
_cod_database_code               7247604
_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   0.992
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6), C11(H11), C20(H20), C29(H29)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
O1 O 0.2445(3) 0.5485(2) 0.52407(9) 0.0827(8) Uani 1 1 d . . . . .
H1 H 0.289844 0.531658 0.502705 0.124 Uiso 1 1 calc GR . . . .
O2 O 0.2440(2) 0.0285(3) 0.36602(10) 0.0837(8) Uani 1 1 d . . . . .
H2 H 0.272685 0.091700 0.380191 0.126 Uiso 1 1 calc GR . . . .
N1 N 0.4072(3) 0.1884(3) 0.39916(10) 0.0741(8) Uani 1 1 d . . . . .
C2 C 0.5510(3) -0.0669(3) 0.33066(10) 0.0528(7) Uani 1 1 d . . . . .
H2A H 0.631592 -0.040599 0.335931 0.063 Uiso 1 1 calc R . . . .
C1 C 0.3292(6) 1.1678(5) 0.5445(2) 0.144(3) Uani 1 1 d . . . . .
H1A H 0.364102 1.130606 0.571823 0.216 Uiso 1 1 calc GR . . . .
H1B H 0.324833 1.262766 0.547363 0.216 Uiso 1 1 calc GR . . . .
H1C H 0.379448 1.145080 0.518981 0.216 Uiso 1 1 calc GR . . . .
C34 C 0.1989(4) 1.1111(3) 0.53699(13) 0.0725(10) Uani 1 1 d . . . . .
C3 C 0.2089(3) 0.9600(3) 0.53334(11) 0.0592(8) Uani 1 1 d . . . . .
C4 C 0.2708(3) 0.9023(3) 0.49825(11) 0.0639(8) Uani 1 1 d . . . . .
H4 H 0.305884 0.956393 0.476225 0.077 Uiso 1 1 calc R . . . .
C5 C 0.2827(3) 0.7662(3) 0.49449(11) 0.0631(8) Uani 1 1 d . . . . .
C6 C 0.3539(4) 0.7146(4) 0.45703(12) 0.0754(10) Uani 1 1 d . . . . .
H6 H 0.381741 0.774264 0.435233 0.091 Uiso 1 1 calc R . . . .
N7 N 0.3806(3) 0.5925(3) 0.45227(11) 0.0821(10) Uani 1 1 d . . . . .
C8 C 0.4590(5) 0.5561(4) 0.41378(15) 0.0959(14) Uani 1 1 d . . . . .
H8A H 0.454513 0.625241 0.390770 0.115 Uiso 1 1 calc R . . . .
H8B H 0.543361 0.549866 0.424266 0.115 Uiso 1 1 calc R . . . .
C9 C 0.4219(5) 0.4287(4) 0.39343(14) 0.0919(13) Uani 1 1 d . . . . .
H9A H 0.464030 0.417970 0.364698 0.110 Uiso 1 1 calc R . . . .
H9B H 0.334684 0.431829 0.386813 0.110 Uiso 1 1 calc R . . . .
C10 C 0.4479(4) 0.3092(4) 0.42273(13) 0.0828(11) Uani 1 1 d . . . . .
H10A H 0.535076 0.303701 0.429205 0.099 Uiso 1 1 calc R . . . .
H10B H 0.405294 0.317729 0.451453 0.099 Uiso 1 1 calc R . . . .
C11 C 0.4882(3) 0.1153(3) 0.38078(11) 0.0631(8) Uani 1 1 d . . . . .
H11 H 0.570447 0.135743 0.385636 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4573(3) 0.0008(3) 0.35247(10) 0.0546(7) Uani 1 1 d . . . . .
C13 C 0.3351(3) -0.0378(3) 0.34516(11) 0.0573(8) Uani 1 1 d . . . . .
C14 C 0.3075(3) -0.1449(3) 0.31584(11) 0.0579(8) Uani 1 1 d . . . . .
C15 C 0.1745(3) -0.1898(4) 0.30696(15) 0.0788(11) Uani 1 1 d . . . . .
C16 C 0.1205(5) -0.2380(6) 0.3519(2) 0.129(2) Uani 1 1 d . . . . .
H16A H 0.167846 -0.311558 0.363246 0.193 Uiso 1 1 calc GR . . . .
H16B H 0.037302 -0.265877 0.346887 0.193 Uiso 1 1 calc GR . . . .
H16C H 0.122407 -0.166895 0.373706 0.193 Uiso 1 1 calc GR . . . .
C17 C 0.6117(4) -0.3964(4) 0.28182(18) 0.0965(14) Uani 1 1 d . . . . .
H17A H 0.619431 -0.418584 0.313544 0.145 Uiso 1 1 calc GR . . . .
H17B H 0.673559 -0.442280 0.264911 0.145 Uiso 1 1 calc GR . . . .
H17C H 0.532116 -0.422415 0.270820 0.145 Uiso 1 1 calc GR . . . .
C18 C 0.6276(3) -0.2462(3) 0.27576(11) 0.0598(8) Uani 1 1 d . . . . .
C19 C 0.5284(3) -0.1717(3) 0.30146(10) 0.0509(7) Uani 1 1 d . . . . .
C20 C 0.4057(3) -0.2065(3) 0.29535(11) 0.0559(7) Uani 1 1 d . . . . .
H20 H 0.388491 -0.277175 0.275849 0.067 Uiso 1 1 calc R . . . .
C21 C 0.0990(4) -0.0740(5) 0.2869(2) 0.1157(18) Uani 1 1 d . . . . .
H21A H 0.100181 -0.000531 0.307769 0.174 Uiso 1 1 calc GR . . . .
H21B H 0.016024 -0.102483 0.281872 0.174 Uiso 1 1 calc GR . . . .
H21C H 0.133873 -0.046792 0.258423 0.174 Uiso 1 1 calc GR . . . .
C22 C 0.1684(4) -0.3052(6) 0.2730(2) 0.130(2) Uani 1 1 d . . . . .
H22A H 0.204798 -0.278582 0.244814 0.195 Uiso 1 1 calc GR . . . .
H22B H 0.084310 -0.329371 0.267708 0.195 Uiso 1 1 calc GR . . . .
H22C H 0.212090 -0.380217 0.285278 0.195 Uiso 1 1 calc GR . . . .
C23 C 0.2291(3) 0.6823(3) 0.52730(11) 0.0611(8) Uani 1 1 d . . . . .
C24 C 0.1627(3) 0.7360(3) 0.56333(11) 0.0590(8) Uani 1 1 d . . . . .
C25 C 0.0988(4) 0.6486(4) 0.59867(13) 0.0779(11) Uani 1 1 d . . . . .
C26 C 0.1948(5) 0.5674(5) 0.62525(16) 0.1070(17) Uani 1 1 d . . . . .
H26A H 0.235573 0.507781 0.604837 0.160 Uiso 1 1 calc GR . . . .
H26B H 0.155095 0.517168 0.648696 0.160 Uiso 1 1 calc GR . . . .
H26C H 0.253736 0.626577 0.638856 0.160 Uiso 1 1 calc GR . . . .
C27 C 0.0088(5) 0.5532(5) 0.5745(2) 0.1103(17) Uani 1 1 d . . . . .
H27A H -0.052379 0.603759 0.558441 0.165 Uiso 1 1 calc GR . . . .
H27B H -0.029986 0.497642 0.596782 0.165 Uiso 1 1 calc GR . . . .
H27C H 0.052703 0.498605 0.553383 0.165 Uiso 1 1 calc GR . . . .
C28 C 0.0282(5) 0.7317(5) 0.63330(17) 0.117(2) Uani 1 1 d . . . . .
H28A H 0.083944 0.789449 0.649276 0.176 Uiso 1 1 calc GR . . . .
H28B H -0.011125 0.673731 0.654670 0.176 Uiso 1 1 calc GR . . . .
H28C H -0.032668 0.784108 0.617704 0.176 Uiso 1 1 calc GR . . . .
C29 C 0.1564(3) 0.8738(3) 0.56497(10) 0.0596(8) Uani 1 1 d . . . . .
H29 H 0.113842 0.911774 0.589012 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1568(7) 1.1692(5) 0.4928(2) 0.132(2) Uani 1 1 d . . . . .
H30A H 0.166420 1.264083 0.493619 0.198 Uiso 1 1 calc GR . . . .
H30B H 0.072094 1.147580 0.487720 0.198 Uiso 1 1 calc GR . . . .
H30C H 0.204924 1.133259 0.468440 0.198 Uiso 1 1 calc GR . . . .
C31A C 0.1266(10) 1.1526(5) 0.5765(3) 0.218(5) Uani 1 1 d . . . A 1
H31A H 0.147487 1.097931 0.602261 0.327 Uiso 1 1 calc GR . . A 1
H31B H 0.040892 1.142940 0.569547 0.327 Uiso 1 1 calc GR . . A 1
H31C H 0.144067 1.243940 0.583517 0.327 Uiso 1 1 calc GR . . A 1
C32 C 0.6161(5) -0.2159(6) 0.22521(14) 0.1029(15) Uani 1 1 d . . . . .
H32A H 0.673032 -0.269825 0.208653 0.154 Uiso 1 1 calc GR . . . .
H32B H 0.633790 -0.123627 0.220045 0.154 Uiso 1 1 calc GR . . . .
H32C H 0.534170 -0.235146 0.214970 0.154 Uiso 1 1 calc GR . . . .
C33 C 0.7553(4) -0.2100(6) 0.2923(2) 0.122(2) Uani 1 1 d . . . . .
H33A H 0.763879 -0.232951 0.323948 0.183 Uiso 1 1 calc GR . . . .
H33B H 0.768039 -0.116194 0.288572 0.183 Uiso 1 1 calc GR . . . .
H33C H 0.814759 -0.258034 0.274903 0.183 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C10 118.0(4) . . ?
C19 C2 C12 122.2(3) . . ?
C3 C34 C1 108.1(4) . . ?
C30 C34 C1 104.8(4) . . ?
C30 C34 C3 110.5(3) . . ?
C31A C34 C1 106.5(6) . . ?
C31A C34 C3 112.1(4) . . ?
C31A C34 C30 114.3(5) . . ?
C4 C3 C34 120.8(3) . . ?
C4 C3 C29 116.5(3) . . ?
C29 C3 C34 122.7(3) . . ?
C3 C4 C5 122.0(3) . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C23 119.9(3) . . ?
C23 C5 C6 122.2(3) . . ?
N7 C6 C5 123.7(3) . . ?
C6 N7 C8 117.5(3) . . ?
C9 C8 N7 111.7(4) . . ?
C8 C9 C10 114.5(4) . . ?
N1 C10 C9 109.7(3) . . ?
N1 C11 C12 122.6(3) . . ?
C2 C12 C11 118.8(3) . . ?
C2 C12 C13 119.8(3) . . ?
C13 C12 C11 121.3(3) . . ?
O2 C13 C12 119.8(3) . . ?
O2 C13 C14 120.1(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C15 121.5(3) . . ?
C20 C14 C13 116.6(3) . . ?
C20 C14 C15 121.9(3) . . ?
C16 C15 C14 108.5(4) . . ?
C16 C15 C21 111.1(4) . . ?
C16 C15 C22 107.8(4) . . ?
C21 C15 C14 110.0(3) . . ?
C22 C15 C14 111.6(3) . . ?
C22 C15 C21 107.7(4) . . ?
C19 C18 C17 110.2(3) . . ?
C32 C18 C17 107.6(4) . . ?
C32 C18 C19 109.4(3) . . ?
C33 C18 C17 107.7(4) . . ?
C33 C18 C19 112.3(3) . . ?
C33 C18 C32 109.4(4) . . ?
C2 C19 C18 124.1(3) . . ?
C2 C19 C20 115.9(3) . . ?
C20 C19 C18 120.0(3) . . ?
C14 C20 C19 125.4(3) . . ?
O1 C23 C5 119.5(3) . . ?
O1 C23 C24 120.1(3) . . ?
C24 C23 C5 120.4(3) . . ?
C23 C24 C25 122.2(3) . . ?
C29 C24 C23 116.0(3) . . ?
C29 C24 C25 121.7(3) . . ?
C24 C25 C26 109.6(3) . . ?
C24 C25 C27 109.8(3) . . ?
C26 C25 C27 109.3(4) . . ?
C28 C25 C24 111.9(3) . . ?
C28 C25 C26 107.4(4) . . ?
C28 C25 C27 108.8(4) . . ?
C24 C29 C3 125.1(3) . . ?
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
O1 C23 1.359(4) . ?
O2 C13 1.349(4) . ?
N1 C10 1.464(5) . ?
N1 C11 1.274(4) . ?
C2 C12 1.389(4) . ?
C2 C19 1.379(4) . ?
C1 C34 1.545(7) . ?
C34 C3 1.527(5) . ?
C34 C30 1.492(6) . ?
C34 C31A 1.469(7) . ?
C3 C4 1.366(5) . ?
C3 C29 1.397(4) . ?
C4 C5 1.379(5) . ?
C5 C6 1.449(5) . ?
C5 C23 1.411(5) . ?
C6 N7 1.269(5) . ?
N7 C8 1.470(5) . ?
C8 C9 1.468(6) . ?
C9 C10 1.503(6) . ?
C11 C12 1.457(4) . ?
C12 C13 1.404(4) . ?
C13 C14 1.408(5) . ?
C14 C15 1.540(5) . ?
C14 C20 1.380(4) . ?
C15 C16 1.528(6) . ?
C15 C21 1.540(6) . ?
C15 C22 1.530(6) . ?
C17 C18 1.530(5) . ?
C18 C19 1.522(4) . ?
C18 C32 1.518(5) . ?
C18 C33 1.515(5) . ?
C19 C20 1.394(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.532(5) . ?
C24 C29 1.388(4) . ?
C25 C26 1.535(5) . ?
C25 C27 1.540(7) . ?
C25 C28 1.529(6) . ?
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
O1 C23 C24 C25 -3.6(5) . . . . ?
O1 C23 C24 C29 177.2(3) . . . . ?
O2 C13 C14 C15 -0.4(5) . . . . ?
O2 C13 C14 C20 179.2(3) . . . . ?
N1 C11 C12 C2 174.6(3) . . . . ?
N1 C11 C12 C13 -2.2(5) . . . . ?
C2 C12 C13 O2 -179.4(3) . . . . ?
C2 C12 C13 C14 0.1(5) . . . . ?
C2 C19 C20 C14 0.2(5) . . . . ?
C1 C34 C3 C4 -64.2(5) . . . . ?
C1 C34 C3 C29 115.9(4) . . . . ?
C34 C3 C4 C5 179.1(3) . . . . ?
C34 C3 C29 C24 -180.0(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C3 C4 C5 C23 0.6(6) . . . . ?
C4 C3 C29 C24 0.1(5) . . . . ?
C4 C5 C6 N7 173.5(4) . . . . ?
C4 C5 C23 O1 -178.0(3) . . . . ?
C4 C5 C23 C24 0.8(5) . . . . ?
C5 C6 N7 C8 -176.9(4) . . . . ?
C5 C23 C24 C25 177.5(3) . . . . ?
C5 C23 C24 C29 -1.6(5) . . . . ?
C6 C5 C23 O1 0.1(6) . . . . ?
C6 C5 C23 C24 179.0(3) . . . . ?
C6 N7 C8 C9 -142.6(4) . . . . ?
N7 C8 C9 C10 -70.3(6) . . . . ?
C8 C9 C10 N1 179.9(4) . . . . ?
C10 N1 C11 C12 -173.4(3) . . . . ?
C11 N1 C10 C9 103.1(4) . . . . ?
C11 C12 C13 O2 -2.6(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C12 C2 C19 C18 178.2(3) . . . . ?
C12 C2 C19 C20 -0.4(4) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C20 -0.3(5) . . . . ?
C13 C14 C15 C16 -62.8(5) . . . . ?
C13 C14 C15 C21 59.0(5) . . . . ?
C13 C14 C15 C22 178.5(4) . . . . ?
C13 C14 C20 C19 0.2(5) . . . . ?
C15 C14 C20 C19 179.8(3) . . . . ?
C17 C18 C19 C2 130.8(4) . . . . ?
C17 C18 C19 C20 -50.6(4) . . . . ?
C18 C19 C20 C14 -178.5(3) . . . . ?
C19 C2 C12 C11 -176.5(3) . . . . ?
C19 C2 C12 C13 0.3(5) . . . . ?
C20 C14 C15 C16 117.6(4) . . . . ?
C20 C14 C15 C21 -120.6(4) . . . . ?
C20 C14 C15 C22 -1.1(6) . . . . ?
C23 C5 C6 N7 -4.7(6) . . . . ?
C23 C24 C25 C26 63.4(5) . . . . ?
C23 C24 C25 C27 -56.7(5) . . . . ?
C23 C24 C25 C28 -177.7(4) . . . . ?
C23 C24 C29 C3 1.1(5) . . . . ?
C25 C24 C29 C3 -178.0(3) . . . . ?
C29 C3 C4 C5 -1.0(5) . . . . ?
C29 C24 C25 C26 -117.5(4) . . . . ?
C29 C24 C25 C27 122.3(4) . . . . ?
C29 C24 C25 C28 1.4(6) . . . . ?
C30 C34 C3 C4 49.9(6) . . . . ?
C30 C34 C3 C29 -130.0(5) . . . . ?
C31A C34 C3 C4 178.7(6) . . . . ?
C31A C34 C3 C29 -1.2(7) . . . . ?
C32 C18 C19 C2 -111.0(4) . . . . ?
C32 C18 C19 C20 67.6(4) . . . . ?
C33 C18 C19 C2 10.7(5) . . . . ?
C33 C18 C19 C20 -170.8(4) . . . . ?
