#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224572
loop_
_publ_author_name
'Jabli, Hind'
'Ouazzani Chahdi, F.'
'Saffon, Natalie'
'Essassi, El Mokhtar'
'Ng, Seik Weng'
_publ_section_title
1-(12-Azido-n-dodecyl)-4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl)methyl]-1H-1,2,3-triazole
_journal_coeditor_code           BT5146
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o232
_journal_paper_doi               10.1107/S1600536809054464
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C38 H46 N8 O2'
_chemical_formula_moiety         'C38 H46 N8 O2'
_chemical_formula_sum            'C38 H46 N8 O2'
_chemical_formula_weight         646.83
_chemical_name_systematic
;
1-(12-Azido-n-dodecyl)-4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-\
1H-1,5-benzodiazepin-3-yl)methyl]-1H-1,2,3-triazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.121(2)
_cell_angle_beta                 92.175(2)
_cell_angle_gamma                92.935(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4269(2)
_cell_length_b                   12.3304(3)
_cell_length_c                   15.5500(4)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.3
_cell_volume                     1769.11(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33681
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+0.0087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                4315
_reflns_number_total             8126
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224572
_cod_database_fobs_code          2224572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.49525(16) 1.12343(12) 0.23925(10) 0.0408(4) Uani d . 1 . .
O O2 0.51737(15) 0.90533(11) 0.37285(9) 0.0367(4) Uani d . 1 . .
N N1 0.27355(18) 1.11470(12) 0.29224(11) 0.0297(4) Uani d . 1 . .
N N2 0.28200(18) 0.93241(13) 0.38543(11) 0.0290(4) Uani d . 1 . .
N N3 0.3838(2) 0.70440(15) 0.17514(14) 0.0477(5) Uani d . 1 . .
N N4 0.4145(2) 0.60090(15) 0.17564(15) 0.0535(6) Uani d . 1 . .
N N5 0.5564(2) 0.60077(14) 0.18490(13) 0.0429(5) Uani d . 1 . .
N N6 1.0314(2) -0.65890(16) -0.19426(15) 0.0516(6) Uani d . 1 . .
N N7 0.9694(2) -0.73485(17) -0.16605(13) 0.0433(5) Uani d . 1 . .
N N8 0.9271(2) -0.81025(18) -0.14108(15) 0.0553(6) Uani d . 1 . .
C C1 0.1478(2) 1.05032(15) 0.30484(13) 0.0283(5) Uani d . 1 . .
C C2 0.0170(2) 1.07803(17) 0.27332(14) 0.0353(5) Uani d . 1 . .
H H2 0.0139 1.1362 0.2413 0.042 Uiso calc R 1 . .
C C3 -0.1078(2) 1.02300(18) 0.28764(15) 0.0405(6) Uani d . 1 . .
H H3 -0.1960 1.0432 0.2657 0.049 Uiso calc R 1 . .
C C4 -0.1046(2) 0.93793(18) 0.33418(15) 0.0377(5) Uani d . 1 . .
H H4 -0.1906 0.9003 0.3449 0.045 Uiso calc R 1 . .
C C5 0.0246(2) 0.90793(17) 0.36500(14) 0.0340(5) Uani d . 1 . .
H H5 0.0267 0.8490 0.3963 0.041 Uiso calc R 1 . .
C C6 0.1516(2) 0.96343(15) 0.35062(13) 0.0278(5) Uani d . 1 . .
C C7 0.3922(2) 1.06848(16) 0.25614(13) 0.0297(5) Uani d . 1 . .
C C8 0.3893(2) 0.94297(15) 0.24558(13) 0.0271(5) Uani d . 1 . .
H H8 0.2952 0.9099 0.2183 0.033 Uiso calc R 1 . .
C C9 0.4037(2) 0.92453(15) 0.33936(13) 0.0288(5) Uani d . 1 . .
C C10 0.2720(2) 1.23642(15) 0.31792(14) 0.0345(5) Uani d . 1 . .
H H10A 0.2054 1.2641 0.2775 0.041 Uiso calc R 1 . .
H H10B 0.3682 1.2700 0.3126 0.041 Uiso calc R 1 . .
C C11 0.2275(2) 1.27102(15) 0.41053(14) 0.0286(5) Uani d . 1 . .
C C12 0.1029(2) 1.32471(17) 0.42944(15) 0.0364(5) Uani d . 1 . .
H H12 0.0435 1.3395 0.3828 0.044 Uiso calc R 1 . .
C C13 0.0643(3) 1.35682(18) 0.51513(17) 0.0452(6) Uani d . 1 . .
H H13 -0.0212 1.3933 0.5271 0.054 Uiso calc R 1 . .
C C14 0.1498(3) 1.33594(18) 0.58312(16) 0.0459(6) Uani d . 1 . .
H H14 0.1236 1.3584 0.6420 0.055 Uiso calc R 1 . .
C C15 0.2740(3) 1.28227(18) 0.56568(15) 0.0415(6) Uani d . 1 . .
H H15 0.3332 1.2678 0.6125 0.050 Uiso calc R 1 . .
C C16 0.3115(2) 1.24989(16) 0.48007(14) 0.0343(5) Uani d . 1 . .
H H16 0.3964 1.2124 0.4684 0.041 Uiso calc R 1 . .
C C17 0.2891(2) 0.91041(17) 0.47532(13) 0.0333(5) Uani d . 1 . .
H H17A 0.2030 0.9374 0.5050 0.040 Uiso calc R 1 . .
H H17B 0.3723 0.9538 0.5079 0.040 Uiso calc R 1 . .
C C18 0.3006(2) 0.78970(17) 0.48126(14) 0.0310(5) Uani d . 1 . .
C C19 0.3054(2) 0.70492(17) 0.40862(15) 0.0379(5) Uani d . 1 . .
H H19 0.2973 0.7207 0.3513 0.046 Uiso calc R 1 . .
C C20 0.3221(2) 0.59694(18) 0.41938(17) 0.0451(6) Uani d . 1 . .
H H20 0.3264 0.5398 0.3691 0.054 Uiso calc R 1 . .
C C21 0.3323(2) 0.5715(2) 0.50144(19) 0.0496(7) Uani d . 1 . .
H H21 0.3434 0.4974 0.5082 0.060 Uiso calc R 1 . .
C C22 0.3262(3) 0.6553(2) 0.57389(18) 0.0522(7) Uani d . 1 . .
H H22 0.3330 0.6387 0.6310 0.063 Uiso calc R 1 . .
C C23 0.3104(2) 0.76358(19) 0.56407(15) 0.0415(6) Uani d . 1 . .
H H23 0.3061 0.8204 0.6146 0.050 Uiso calc R 1 . .
C C24 0.5083(2) 0.89162(16) 0.19044(14) 0.0316(5) Uani d . 1 . .
H H24A 0.4979 0.9081 0.1308 0.038 Uiso calc R 1 . .
H H24B 0.6012 0.9255 0.2170 0.038 Uiso calc R 1 . .
C C25 0.5065(2) 0.76899(17) 0.18398(14) 0.0328(5) Uani d . 1 . .
C C26 0.6166(2) 0.70312(17) 0.19058(15) 0.0387(6) Uani d . 1 . .
H H26 0.7151 0.7250 0.1977 0.046 Uiso calc R 1 . .
C C27 0.6233(3) 0.49812(18) 0.19414(17) 0.0509(7) Uani d . 1 . .
H H27A 0.5770 0.4673 0.2410 0.061 Uiso calc R 1 . .
H H27B 0.7246 0.5163 0.2129 0.061 Uiso calc R 1 . .
C C28 0.6142(3) 0.41098(18) 0.11141(16) 0.0466(6) Uani d . 1 . .
H H28A 0.6623 0.4401 0.0644 0.056 Uiso calc R 1 . .
H H28B 0.5132 0.3920 0.0920 0.056 Uiso calc R 1 . .
C C29 0.6850(3) 0.30673(17) 0.12757(16) 0.0422(6) Uani d . 1 . .
H H29A 0.7868 0.3262 0.1442 0.051 Uiso calc R 1 . .
H H29B 0.6407 0.2817 0.1777 0.051 Uiso calc R 1 . .
C C30 0.6733(3) 0.21180(17) 0.04916(16) 0.0454(6) Uani d . 1 . .
H H30A 0.7185 0.2360 -0.0009 0.054 Uiso calc R 1 . .
H H30B 0.5716 0.1921 0.0322 0.054 Uiso calc R 1 . .
C C31 0.7439(3) 0.10941(17) 0.06794(15) 0.0427(6) Uani d . 1 . .
H H31A 0.8459 0.1293 0.0839 0.051 Uiso calc R 1 . .
H H31B 0.7003 0.0870 0.1193 0.051 Uiso calc R 1 . .
C C32 0.7317(3) 0.01086(17) -0.00845(15) 0.0430(6) Uani d . 1 . .
H H32A 0.6299 -0.0072 -0.0260 0.052 Uiso calc R 1 . .
H H32B 0.7789 0.0322 -0.0590 0.052 Uiso calc R 1 . .
C C33 0.7970(3) -0.09223(17) 0.01205(15) 0.0430(6) Uani d . 1 . .
H H33A 0.8974 -0.0733 0.0330 0.052 Uiso calc R 1 . .
H H33B 0.7457 -0.1167 0.0600 0.052 Uiso calc R 1 . .
C C34 0.7915(3) -0.18720(17) -0.06687(15) 0.0429(6) Uani d . 1 . .
H H34A 0.6912 -0.2044 -0.0883 0.051 Uiso calc R 1 . .
H H34B 0.8438 -0.1624 -0.1143 0.051 Uiso calc R 1 . .
C C35 0.8535(3) -0.29282(17) -0.04934(15) 0.0455(6) Uani d . 1 . .
H H35A 0.7937 -0.3236 -0.0077 0.055 Uiso calc R 1 . .
H H35B 0.9499 -0.2745 -0.0212 0.055 Uiso calc R 1 . .
C C36 0.8626(3) -0.38058(17) -0.13207(15) 0.0397(6) Uani d . 1 . .
H H36A 0.9195 -0.3486 -0.1743 0.048 Uiso calc R 1 . .
H H36B 0.7656 -0.4001 -0.1591 0.048 Uiso calc R 1 . .
C C37 0.9285(3) -0.48615(17) -0.11688(15) 0.0396(6) Uani d . 1 . .
H H37A 1.0227 -0.4671 -0.0858 0.048 Uiso calc R 1 . .
H H37C 0.8671 -0.5229 -0.0794 0.048 Uiso calc R 1 . .
C C38 0.9452(3) -0.56462(18) -0.20306(15) 0.0432(6) Uani d . 1 . .
H H38C 0.8497 -0.5935 -0.2287 0.052 Uiso calc R 1 . .
H H38A 0.9903 -0.5230 -0.2443 0.052 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 N1 C1 . . 123.00(16) ?
C7 N1 C10 . . 119.34(17) ?
C1 N1 C10 . . 117.65(16) ?
C9 N2 C6 . . 122.66(17) ?
C9 N2 C17 . . 118.05(17) ?
C6 N2 C17 . . 119.26(17) ?
N4 N3 C25 . . 109.03(18) ?
N3 N4 N5 . . 106.74(18) ?
N4 N5 C26 . . 110.86(17) ?
N4 N5 C27 . . 119.71(19) ?
C26 N5 C27 . . 129.2(2) ?
N7 N6 C38 . . 115.6(2) ?
N8 N7 N6 . . 172.0(2) ?
C2 C1 C6 . . 118.94(19) ?
C2 C1 N1 . . 118.89(18) ?
C6 C1 N1 . . 122.12(18) ?
C3 C2 C1 . . 121.4(2) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C2 C3 C4 . . 119.8(2) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 119.8(2) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.7(2) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C1 . . 119.40(19) ?
C5 C6 N2 . . 119.14(18) ?
C1 C6 N2 . . 121.43(18) ?
O1 C7 N1 . . 123.06(18) ?
O1 C7 C8 . . 122.69(19) ?
N1 C7 C8 . . 114.09(17) ?
C9 C8 C7 . . 103.72(15) ?
C9 C8 C24 . . 111.59(16) ?
C7 C8 C24 . . 112.98(17) ?
C9 C8 H8 . . 109.5 ?
C7 C8 H8 . . 109.5 ?
C24 C8 H8 . . 109.5 ?
O2 C9 N2 . . 121.56(19) ?
O2 C9 C8 . . 122.38(19) ?
N2 C9 C8 . . 116.06(17) ?
N1 C10 C11 . . 111.42(16) ?
N1 C10 H10A . . 109.3 ?
C11 C10 H10A . . 109.3 ?
N1 C10 H10B . . 109.3 ?
C11 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C16 C11 C12 . . 118.1(2) ?
C16 C11 C10 . . 120.15(19) ?
C12 C11 C10 . . 121.70(19) ?
C13 C12 C11 . . 120.9(2) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 C12 . . 120.0(2) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.0(2) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 119.7(2) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C11 . . 121.2(2) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
N2 C17 C18 . . 115.03(17) ?
N2 C17 H17A . . 108.5 ?
C18 C17 H17A . . 108.5 ?
N2 C17 H17B . . 108.5 ?
C18 C17 H17B . . 108.5 ?
H17A C17 H17B . . 107.5 ?
C19 C18 C23 . . 118.4(2) ?
C19 C18 C17 . . 123.59(19) ?
C23 C18 C17 . . 117.94(19) ?
C18 C19 C20 . . 120.3(2) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C21 C20 C19 . . 121.1(2) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 118.9(2) ?
C20 C21 H21 . . 120.6 ?
C22 C21 H21 . . 120.6 ?
C21 C22 C23 . . 120.6(2) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C18 C23 C22 . . 120.7(2) ?
C18 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C25 C24 C8 . . 111.90(17) ?
C25 C24 H24A . . 109.2 ?
C8 C24 H24A . . 109.2 ?
C25 C24 H24B . . 109.2 ?
C8 C24 H24B . . 109.2 ?
H24A C24 H24B . . 107.9 ?
N3 C25 C26 . . 107.91(19) ?
N3 C25 C24 . . 122.42(18) ?
C26 C25 C24 . . 129.6(2) ?
N5 C26 C25 . . 105.5(2) ?
N5 C26 H26 . . 127.3 ?
C25 C26 H26 . . 127.3 ?
N5 C27 C28 . . 113.9(2) ?
N5 C27 H27A . . 108.8 ?
C28 C27 H27A . . 108.8 ?
N5 C27 H27B . . 108.8 ?
C28 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
C27 C28 C29 . . 110.2(2) ?
C27 C28 H28A . . 109.6 ?
C29 C28 H28A . . 109.6 ?
C27 C28 H28B . . 109.6 ?
C29 C28 H28B . . 109.6 ?
H28A C28 H28B . . 108.1 ?
C30 C29 C28 . . 113.9(2) ?
C30 C29 H29A . . 108.8 ?
C28 C29 H29A . . 108.8 ?
C30 C29 H29B . . 108.8 ?
C28 C29 H29B . . 108.8 ?
H29A C29 H29B . . 107.7 ?
C29 C30 C31 . . 112.4(2) ?
C29 C30 H30A . . 109.1 ?
C31 C30 H30A . . 109.1 ?
C29 C30 H30B . . 109.1 ?
C31 C30 H30B . . 109.1 ?
H30A C30 H30B . . 107.9 ?
C32 C31 C30 . . 114.22(19) ?
C32 C31 H31A . . 108.7 ?
C30 C31 H31A . . 108.7 ?
C32 C31 H31B . . 108.7 ?
C30 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
C33 C32 C31 . . 113.88(19) ?
C33 C32 H32A . . 108.8 ?
C31 C32 H32A . . 108.8 ?
C33 C32 H32B . . 108.8 ?
C31 C32 H32B . . 108.8 ?
H32A C32 H32B . . 107.7 ?
C34 C33 C32 . . 112.85(19) ?
C34 C33 H33A . . 109.0 ?
C32 C33 H33A . . 109.0 ?
C34 C33 H33B . . 109.0 ?
C32 C33 H33B . . 109.0 ?
H33A C33 H33B . . 107.8 ?
C35 C34 C33 . . 114.86(19) ?
C35 C34 H34A . . 108.6 ?
C33 C34 H34A . . 108.6 ?
C35 C34 H34B . . 108.6 ?
C33 C34 H34B . . 108.6 ?
H34A C34 H34B . . 107.5 ?
C34 C35 C36 . . 113.11(19) ?
C34 C35 H35A . . 109.0 ?
C36 C35 H35A . . 109.0 ?
C34 C35 H35B . . 109.0 ?
C36 C35 H35B . . 109.0 ?
H35A C35 H35B . . 107.8 ?
C35 C36 C37 . . 114.29(18) ?
C35 C36 H36A . . 108.7 ?
C37 C36 H36A . . 108.7 ?
C35 C36 H36B . . 108.7 ?
C37 C36 H36B . . 108.7 ?
H36A C36 H36B . . 107.6 ?
C38 C37 C36 . . 110.81(18) ?
C38 C37 H37A . . 109.5 ?
C36 C37 H37A . . 109.5 ?
C38 C37 H37C . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 108.1 ?
N6 C38 C37 . . 113.33(19) ?
N6 C38 H38C . . 108.9 ?
C37 C38 H38C . . 108.9 ?
N6 C38 H38A . . 108.9 ?
C37 C38 H38A . . 108.9 ?
H38C C38 H38A . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.222(2) ?
O2 C9 . 1.228(2) ?
N1 C7 . 1.371(3) ?
N1 C1 . 1.434(3) ?
N1 C10 . 1.478(2) ?
N2 C9 . 1.373(3) ?
N2 C6 . 1.424(2) ?
N2 C17 . 1.474(2) ?
N3 N4 . 1.324(2) ?
N3 C25 . 1.357(3) ?
N4 N5 . 1.340(3) ?
N5 C26 . 1.342(3) ?
N5 C27 . 1.471(3) ?
N6 N7 . 1.238(3) ?
N6 C38 . 1.477(3) ?
N7 N8 . 1.135(3) ?
C1 C2 . 1.393(3) ?
C1 C6 . 1.397(3) ?
C2 C3 . 1.375(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.385(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.395(3) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.523(3) ?
C8 C9 . 1.521(3) ?
C8 C24 . 1.527(3) ?
C8 H8 . 1.0000 ?
C10 C11 . 1.503(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C16 . 1.389(3) ?
C11 C12 . 1.392(3) ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.377(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.384(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.379(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.518(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.387(3) ?
C18 C23 . 1.387(3) ?
C19 C20 . 1.389(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.373(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.379(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.388(3) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 C25 . 1.495(3) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.363(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.505(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.536(3) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.515(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 C31 . 1.528(3) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.523(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.523(3) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.521(3) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.521(3) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.521(3) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 C37 . 1.525(3) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C38 . 1.513(3) ?
C37 H37A . 0.9900 ?
C37 H37C . 0.9900 ?
C38 H38C . 0.9900 ?
C38 H38A . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C25 N3 N4 N5 . . . . 0.1(3) ?
N3 N4 N5 C26 . . . . 0.2(3) ?
N3 N4 N5 C27 . . . . 175.6(2) ?
C7 N1 C1 C2 . . . . -128.6(2) ?
C10 N1 C1 C2 . . . . 50.0(2) ?
C7 N1 C1 C6 . . . . 53.9(3) ?
C10 N1 C1 C6 . . . . -127.5(2) ?
C6 C1 C2 C3 . . . . 1.1(3) ?
N1 C1 C2 C3 . . . . -176.48(19) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
C2 C3 C4 C5 . . . . -0.8(3) ?
C3 C4 C5 C6 . . . . 0.8(3) ?
C4 C5 C6 C1 . . . . 0.2(3) ?
C4 C5 C6 N2 . . . . 178.23(18) ?
C2 C1 C6 C5 . . . . -1.1(3) ?
N1 C1 C6 C5 . . . . 176.37(18) ?
C2 C1 C6 N2 . . . . -179.11(18) ?
N1 C1 C6 N2 . . . . -1.6(3) ?
C9 N2 C6 C5 . . . . 138.91(19) ?
C17 N2 C6 C5 . . . . -42.7(2) ?
C9 N2 C6 C1 . . . . -43.1(3) ?
C17 N2 C6 C1 . . . . 135.30(19) ?
C1 N1 C7 O1 . . . . 174.29(19) ?
C10 N1 C7 O1 . . . . -4.3(3) ?
C1 N1 C7 C8 . . . . -10.3(3) ?
C10 N1 C7 C8 . . . . 171.12(17) ?
O1 C7 C8 C9 . . . . 105.9(2) ?
N1 C7 C8 C9 . . . . -69.6(2) ?
O1 C7 C8 C24 . . . . -15.1(3) ?
N1 C7 C8 C24 . . . . 169.45(17) ?
C6 N2 C9 O2 . . . . 174.76(17) ?
C17 N2 C9 O2 . . . . -3.7(3) ?
C6 N2 C9 C8 . . . . -4.2(3) ?
C17 N2 C9 C8 . . . . 177.39(16) ?
C7 C8 C9 O2 . . . . -99.5(2) ?
C24 C8 C9 O2 . . . . 22.4(3) ?
C7 C8 C9 N2 . . . . 79.4(2) ?
C24 C8 C9 N2 . . . . -158.65(16) ?
C7 N1 C10 C11 . . . . -129.1(2) ?
C1 N1 C10 C11 . . . . 52.3(2) ?
N1 C10 C11 C16 . . . . 64.5(2) ?
N1 C10 C11 C12 . . . . -115.7(2) ?
C16 C11 C12 C13 . . . . 0.5(3) ?
C10 C11 C12 C13 . . . . -179.42(19) ?
C11 C12 C13 C14 . . . . 0.1(3) ?
C12 C13 C14 C15 . . . . -0.4(3) ?
C13 C14 C15 C16 . . . . 0.0(3) ?
C14 C15 C16 C11 . . . . 0.6(3) ?
C12 C11 C16 C15 . . . . -0.8(3) ?
C10 C11 C16 C15 . . . . 179.04(19) ?
C9 N2 C17 C18 . . . . -72.5(2) ?
C6 N2 C17 C18 . . . . 109.0(2) ?
N2 C17 C18 C19 . . . . 0.5(3) ?
N2 C17 C18 C23 . . . . 178.86(18) ?
C23 C18 C19 C20 . . . . -1.1(3) ?
C17 C18 C19 C20 . . . . 177.3(2) ?
C18 C19 C20 C21 . . . . 0.8(3) ?
C19 C20 C21 C22 . . . . -0.2(4) ?
C20 C21 C22 C23 . . . . -0.2(4) ?
C19 C18 C23 C22 . . . . 0.8(3) ?
C17 C18 C23 C22 . . . . -177.7(2) ?
C21 C22 C23 C18 . . . . -0.1(4) ?
C9 C8 C24 C25 . . . . 61.4(2) ?
C7 C8 C24 C25 . . . . 177.80(17) ?
N4 N3 C25 C26 . . . . -0.3(3) ?
N4 N3 C25 C24 . . . . -176.8(2) ?
C8 C24 C25 N3 . . . . 39.0(3) ?
C8 C24 C25 C26 . . . . -136.7(2) ?
N4 N5 C26 C25 . . . . -0.4(3) ?
C27 N5 C26 C25 . . . . -175.3(2) ?
N3 C25 C26 N5 . . . . 0.4(2) ?
C24 C25 C26 N5 . . . . 176.6(2) ?
N4 N5 C27 C28 . . . . 70.5(3) ?
C26 N5 C27 C28 . . . . -115.0(3) ?
N5 C27 C28 C29 . . . . -179.3(2) ?
C27 C28 C29 C30 . . . . 176.6(2) ?
C28 C29 C30 C31 . . . . -179.6(2) ?
C29 C30 C31 C32 . . . . 178.6(2) ?
C30 C31 C32 C33 . . . . -177.6(2) ?
C31 C32 C33 C34 . . . . -176.5(2) ?
C32 C33 C34 C35 . . . . -179.1(2) ?
C33 C34 C35 C36 . . . . -172.9(2) ?
C34 C35 C36 C37 . . . . 178.2(2) ?
C35 C36 C37 C38 . . . . -175.1(2) ?
N7 N6 C38 C37 . . . . 78.5(3) ?
C36 C37 C38 N6 . . . . 169.6(2) ?
