#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/44/1544419.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_1544419
loop_
_publ_author_name
'Robertson, Ellen J.'
'Proulx, Caroline'
'Su, Jessica K.'
'Garcia, Rita L.'
'Yoo, Stan'
'Nehls, Eric M.'
'Connolly, Michael D.'
'Taravati, Laudann'
'Zuckermann, Ronald N.'
_publ_section_title
;
 Molecular Engineering of the Peptoid Nanosheet Hydrophobic Core.
;
_journal_issue                   45
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              11946
_journal_paper_doi               10.1021/acs.langmuir.6b02735
_journal_volume                  32
_journal_year                    2016
_chemical_formula_sum            'C24 H30 N2 O2'
_chemical_formula_weight         378.50
_chemical_name_common            JS-DKP-13dimethylphenyl
_chemical_name_systematic
; 
 zuckermann25 
;
_space_group.centring_type       P
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.5190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   15.0462(3)
_cell_length_b                   6.2345(2)
_cell_length_c                   32.4582(7)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      4.26
_cell_volume                     3025.07(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         2.0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            59666
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.356
_diffrn_reflns_theta_min         4.255
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0400
_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)+(0.0485P)²+1.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4666
_reflns_number_total             5524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            la6b02735_si_002.cif
_cod_data_source_block           zuckermann25
_cod_depositor_comments
;Adding full bibliography for 1544416--1544422.cif.

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               1544419
#BEGIN Tags that were not found in dictionaries:
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
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
C1 C 0.17965(9) 0.8806(2) 0.25337(4) 0.0190(3) Uani 1 1 d . .
C2 C 0.23693(9) 0.8699(2) 0.29459(4) 0.0214(3) Uani 1 1 d . .
H2A H 0.1982 0.8282 0.3160 0.026 Uiso 1 1 calc R U
H2B H 0.2814 0.7539 0.2931 0.026 Uiso 1 1 calc R U
C3 C 0.29267(9) 1.2370(2) 0.28443(4) 0.0190(3) Uani 1 1 d . .
C4 C 0.24068(9) 1.2414(2) 0.24199(4) 0.0193(3) Uani 1 1 d . .
H4A H 0.2049 1.3751 0.2395 0.023 Uiso 1 1 calc R U
H4B H 0.2839 1.2490 0.2212 0.023 Uiso 1 1 calc R U
C5 C 0.12264(9) 1.0806(2) 0.19199(4) 0.0205(3) Uani 1 1 d . .
H5A H 0.1061 0.9353 0.1815 0.025 Uiso 1 1 calc R U
H5B H 0.1559 1.1526 0.1713 0.025 Uiso 1 1 calc R U
C6 C 0.03725(9) 1.2079(2) 0.19683(4) 0.0221(3) Uani 1 1 d . .
H6A H 0.0088 1.1503 0.2205 0.027 Uiso 1 1 calc R U
H6B H 0.0528 1.3600 0.2028 0.027 Uiso 1 1 calc R U
C7 C -0.02791(9) 1.1943(2) 0.15787(4) 0.0209(3) Uani 1 1 d . .
C8 C -0.08348(9) 1.0138(2) 0.15002(4) 0.0211(3) Uani 1 1 d . .
C9 C -0.14024(9) 1.0047(2) 0.11290(4) 0.0232(3) Uani 1 1 d . .
H9 H -0.1777 0.8829 0.1076 0.028 Uiso 1 1 calc R U
C10 C -0.14398(9) 1.1678(3) 0.08331(4) 0.0249(3) Uani 1 1 d . .
C11 C -0.08911(10) 1.3452(3) 0.09163(5) 0.0267(3) Uani 1 1 d . .
H11 H -0.0904 1.4589 0.0721 0.032 Uiso 1 1 calc R U
C12 C -0.03224(9) 1.3573(2) 0.12848(5) 0.0240(3) Uani 1 1 d . .
H12 H 0.0046 1.4803 0.1337 0.029 Uiso 1 1 calc R U
C13 C -0.08482(10) 0.8373(2) 0.18164(5) 0.0261(3) Uani 1 1 d . .
H13A H -0.0239 0.7836 0.1891 0.039 Uiso 1 1 calc R U
H13B H -0.1231 0.7202 0.1699 0.039 Uiso 1 1 calc R U
H13C H -0.1083 0.8934 0.2065 0.039 Uiso 1 1 calc R U
C14 C -0.20554(11) 1.1524(3) 0.04327(5) 0.0340(4) Uani 1 1 d . .
H14A H -0.2668 1.1868 0.0485 0.051 Uiso 1 1 calc R U
H14B H -0.2037 1.0063 0.0322 0.051 Uiso 1 1 calc R U
H14C H -0.1861 1.2540 0.0231 0.051 Uiso 1 1 calc R U
C15 C 0.33521(9) 1.0568(2) 0.34976(4) 0.0205(3) Uani 1 1 d . .
H15A H 0.3039 0.9620 0.3679 0.025 Uiso 1 1 calc R U
H15B H 0.3378 1.2024 0.3620 0.025 Uiso 1 1 calc R U
C16 C 0.43050(9) 0.9738(2) 0.34804(4) 0.0213(3) Uani 1 1 d . .
H16A H 0.4278 0.8362 0.3327 0.026 Uiso 1 1 calc R U
H16B H 0.4637 1.0776 0.3325 0.026 Uiso 1 1 calc R U
C17 C 0.48109(9) 0.9400(2) 0.39059(4) 0.0193(3) Uani 1 1 d . .
C18 C 0.46988(9) 0.7517(2) 0.41317(4) 0.0198(3) Uani 1 1 d . .
C19 C 0.52013(9) 0.7249(2) 0.45167(4) 0.0215(3) Uani 1 1 d . .
H19 H 0.5128 0.5969 0.4668 0.026 Uiso 1 1 calc R U
C20 C 0.58055(9) 0.8786(2) 0.46876(4) 0.0220(3) Uani 1 1 d . .
C21 C 0.59028(9) 1.0651(2) 0.44616(4) 0.0232(3) Uani 1 1 d . .
H21 H 0.6306 1.1734 0.4572 0.028 Uiso 1 1 calc R U
C22 C 0.54139(9) 1.0941(2) 0.40763(4) 0.0212(3) Uani 1 1 d . .
H22 H 0.5493 1.2220 0.3926 0.025 Uiso 1 1 calc R U
C23 C 0.40888(10) 0.5750(2) 0.39556(5) 0.0247(3) Uani 1 1 d . .
H23A H 0.4115 0.4552 0.4152 0.037 Uiso 1 1 calc R U
H23B H 0.4280 0.5256 0.3693 0.037 Uiso 1 1 calc R U
H23C H 0.3474 0.6290 0.3907 0.037 Uiso 1 1 calc R U
C24 C 0.63443(10) 0.8435(3) 0.51042(5) 0.0291(3) Uani 1 1 d . .
H24A H 0.6086 0.9279 0.5316 0.044 Uiso 1 1 calc R U
H24B H 0.6964 0.8887 0.5090 0.044 Uiso 1 1 calc R U
H24C H 0.6333 0.6910 0.5177 0.044 Uiso 1 1 calc R U
C25 C 0.94320(9) 0.6888(2) 0.49253(4) 0.0218(3) Uani 1 1 d . .
C26 C 0.99111(10) 0.3335(2) 0.46890(4) 0.0233(3) Uani 1 1 d . .
H26A H 1.0246 0.3193 0.4445 0.028 Uiso 1 1 calc R U
H26B H 0.9487 0.2119 0.4681 0.028 Uiso 1 1 calc R U
C27 C 0.87759(9) 0.5504(2) 0.42629(4) 0.0231(3) Uani 1 1 d . .
H27A H 0.9023 0.4708 0.4038 0.028 Uiso 1 1 calc R U
H27B H 0.8728 0.7033 0.4181 0.028 Uiso 1 1 calc R U
C28 C 0.78390(9) 0.4642(3) 0.43115(4) 0.0246(3) Uani 1 1 d . .
H28A H 0.7894 0.3232 0.4452 0.029 Uiso 1 1 calc R U
H28B H 0.7536 0.5635 0.4488 0.029 Uiso 1 1 calc R U
C29 C 0.72754(9) 0.4396(2) 0.38982(4) 0.0203(3) Uani 1 1 d . .
C30 C 0.73624(9) 0.2584(2) 0.36490(5) 0.0229(3) Uani 1 1 d . .
C31 C 0.68422(9) 0.2426(2) 0.32676(5) 0.0236(3) Uani 1 1 d . .
H31 H 0.6906 0.1195 0.3101 0.028 Uiso 1 1 calc R U
C32 C 0.62324(9) 0.4002(2) 0.31210(4) 0.0221(3) Uani 1 1 d . .
C33 C 0.61527(9) 0.5789(2) 0.33715(4) 0.0226(3) Uani 1 1 d . .
H33 H 0.5743 0.6894 0.3280 0.027 Uiso 1 1 calc R U
C34 C 0.66638(9) 0.5974(2) 0.37530(4) 0.0215(3) Uani 1 1 d . .
H34 H 0.6595 0.7205 0.3919 0.026 Uiso 1 1 calc R U
C35 C 0.79958(11) 0.0797(3) 0.37934(6) 0.0360(4) Uani 1 1 d . .
H35A H 0.7973 -0.0317 0.3579 0.054 Uiso 1 1 calc R U
H35B H 0.7821 0.0181 0.4050 0.054 Uiso 1 1 calc R U
H35C H 0.8606 0.1364 0.3845 0.054 Uiso 1 1 calc R U
C36 C 0.56699(10) 0.3771(3) 0.27078(5) 0.0299(4) Uani 1 1 d . .
H36A H 0.5835 0.2447 0.2573 0.045 Uiso 1 1 calc R U
H36B H 0.5774 0.5002 0.2532 0.045 Uiso 1 1 calc R U
H36C H 0.5036 0.3715 0.2751 0.045 Uiso 1 1 calc R U
N1 N 0.18058(7) 1.06187(19) 0.23117(3) 0.0186(3) Uani 1 1 d . .
N2 N 0.28474(7) 1.06458(19) 0.30848(3) 0.0190(3) Uani 1 1 d . .
N3 N 0.93933(8) 0.5312(2) 0.46431(4) 0.0216(3) Uani 1 1 d . .
O1 O 0.13350(6) 0.72326(16) 0.24205(3) 0.0234(2) Uani 1 1 d . .
O2 O 0.33982(6) 1.39301(16) 0.29555(3) 0.0239(2) Uani 1 1 d . .
O3 O 0.89594(7) 0.85054(17) 0.48854(3) 0.0292(3) 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'
O O 0.0492 0.0322 '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
O1 C1 N1 123.35(13) . .
O1 C1 C2 118.33(12) . .
N1 C1 C2 118.31(12) . .
N2 C2 C1 116.74(12) . .
N2 C2 H2A 108.1 . .
C1 C2 H2A 108.1 . .
N2 C2 H2B 108.1 . .
C1 C2 H2B 108.1 . .
H2A C2 H2B 107.3 . .
O2 C3 N2 123.21(13) . .
O2 C3 C4 118.38(12) . .
N2 C3 C4 118.40(12) . .
N1 C4 C3 116.77(11) . .
N1 C4 H4A 108.1 . .
C3 C4 H4A 108.1 . .
N1 C4 H4B 108.1 . .
C3 C4 H4B 108.1 . .
H4A C4 H4B 107.3 . .
N1 C5 C6 112.08(11) . .
N1 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C7 C6 C5 110.89(11) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.0 . .
C12 C7 C8 118.64(13) . .
C12 C7 C6 120.55(13) . .
C8 C7 C6 120.78(13) . .
C9 C8 C7 118.76(13) . .
C9 C8 C13 120.25(13) . .
C7 C8 C13 120.94(13) . .
C10 C9 C8 122.49(14) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C11 C10 C9 118.03(13) . .
C11 C10 C14 120.72(14) . .
C9 C10 C14 121.24(14) . .
C10 C11 C12 120.30(14) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 121.77(14) . .
C7 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 C16 111.61(11) . .
N2 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
N2 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C17 C16 C15 112.93(11) . .
C17 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
C17 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C22 C17 C18 118.75(13) . .
C22 C17 C16 120.25(13) . .
C18 C17 C16 120.98(12) . .
C19 C18 C17 118.86(13) . .
C19 C18 C23 119.85(13) . .
C17 C18 C23 121.20(12) . .
C20 C19 C18 122.52(13) . .
C20 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C21 C20 C19 117.92(13) . .
C21 C20 C24 120.98(13) . .
C19 C20 C24 121.10(13) . .
C22 C21 C20 120.45(13) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C17 121.50(13) . .
C21 C22 H22 119.2 . .
C17 C22 H22 119.2 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 N3 123.26(13) . .
O3 C25 C26 118.55(13) . 3_766
N3 C25 C26 118.19(13) . 3_766
N3 C26 C25 117.05(12) . 3_766
N3 C26 H26A 108.0 . .
C25 C26 H26A 108.0 3_766 .
N3 C26 H26B 108.0 . .
C25 C26 H26B 108.0 3_766 .
H26A C26 H26B 107.3 . .
N3 C27 C28 112.79(11) . .
N3 C27 H27A 109.0 . .
C28 C27 H27A 109.0 . .
N3 C27 H27B 109.0 . .
C28 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C29 C28 C27 111.95(11) . .
C29 C28 H28A 109.2 . .
C27 C28 H28A 109.2 . .
C29 C28 H28B 109.2 . .
C27 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C34 C29 C30 118.35(13) . .
C34 C29 C28 120.75(13) . .
C30 C29 C28 120.90(13) . .
C31 C30 C29 119.34(13) . .
C31 C30 C35 119.79(14) . .
C29 C30 C35 120.86(14) . .
C32 C31 C30 122.47(14) . .
C32 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
C31 C32 C33 117.55(13) . .
C31 C32 C36 121.20(14) . .
C33 C32 C36 121.24(14) . .
C34 C33 C32 120.84(13) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C29 121.44(13) . .
C33 C34 H34 119.3 . .
C29 C34 H34 119.3 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C1 N1 C4 124.20(11) . .
C1 N1 C5 119.53(11) . .
C4 N1 C5 116.15(11) . .
C3 N2 C2 124.14(11) . .
C3 N2 C15 119.19(12) . .
C2 N2 C15 116.26(11) . .
C25 N3 C26 124.69(12) . .
C25 N3 C27 119.37(12) . .
C26 N3 C27 115.91(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.2336(17) .
C1 N1 1.3412(18) .
C1 C2 1.5083(19) .
C2 N2 1.4563(18) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O2 1.2334(17) .
C3 N2 1.3418(18) .
C3 C4 1.5052(19) .
C4 N1 1.4566(17) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.4628(17) .
C5 C6 1.5335(19) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.5117(19) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.390(2) .
C7 C8 1.408(2) .
C8 C9 1.397(2) .
C8 C13 1.507(2) .
C9 C10 1.395(2) .
C9 H9 0.9500 .
C10 C11 1.388(2) .
C10 C14 1.511(2) .
C11 C12 1.391(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 N2 1.4641(17) .
C15 C16 1.5313(19) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.5139(18) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.393(2) .
C17 C18 1.404(2) .
C18 C19 1.3951(19) .
C18 C23 1.505(2) .
C19 C20 1.392(2) .
C19 H19 0.9500 .
C20 C21 1.392(2) .
C20 C24 1.5116(19) .
C21 C22 1.389(2) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O3 1.2322(18) .
C25 N3 1.3404(19) .
C25 C26 1.5109(19) 3_766
C26 N3 1.4563(18) .
C26 C25 1.5109(19) 3_766
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N3 1.4629(17) .
C27 C28 1.5336(19) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.5115(19) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.392(2) .
C29 C30 1.404(2) .
C30 C31 1.391(2) .
C30 C35 1.506(2) .
C31 C32 1.391(2) .
C31 H31 0.9500 .
C32 C33 1.392(2) .
C32 C36 1.5091(19) .
C33 C34 1.386(2) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
