#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/48/2104866.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_2104866
loop_
_publ_author_name
'Mitsumori, Takahiro'
'Sekine, Akiko'
'Uekusa, Hidehiro'
'Ohashi, Yuji'
_publ_section_title
;
 Direct observation of various reaction pathways of arylnitrenes in
 different crystal environments caused by acid--base complex formation
;
_journal_coeditor_code           OG5043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              647
_journal_page_last               661
_journal_paper_doi               10.1107/S010876811003661X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C28 H25 N7 O4'
_chemical_formula_sum            'C28 H25 N7 O4'
_chemical_formula_weight         523.55
_chemical_melting_point          ?
_chemical_name_common
;
  (Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate
;
_chemical_name_systematic
;
  (Dibenzylammonium 4-azidebenzoate) 4-azidebenzoic acid clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.468(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4763(5)
_cell_length_b                   9.2909(5)
_cell_length_c                   26.8857(13)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    88(2)
_cell_volume                     2581.3(2)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT & SADABS'
_computing_molecular_graphics    'ORTEP3 for Window (Farrugia,1998)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40617
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Program SADABS was used. '
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0602P)²+0.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                6237
_reflns_number_total             7514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            og5043.cif
_cod_data_source_block           4a-db-I-i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2104866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C C7A 0.91063(8) 0.46223(9) 0.19194(3) 0.01394(16) Uani d . 1 . .
C C1A 1.10690(9) 0.58437(10) 0.06960(3) 0.01712(17) Uani d . 1 . .
C C2A 1.06942(9) 0.44159(10) 0.07395(3) 0.01835(18) Uani d . 1 . .
H H2A 1.0847(12) 0.3665(15) 0.0488(5) 0.022 Uiso d . 1 . .
C C3A 1.00551(9) 0.40244(10) 0.11346(3) 0.01661(17) Uani d . 1 . .
H H3A 0.9783(12) 0.3030(14) 0.1158(5) 0.020 Uiso d . 1 . .
C C4A 0.98124(8) 0.50317(10) 0.14931(3) 0.01424(16) Uani d . 1 . .
C C5A 1.02282(9) 0.64470(10) 0.14501(4) 0.01730(17) Uani d . 1 . .
H H5A 1.0096(12) 0.7167(14) 0.1699(5) 0.021 Uiso d . 1 . .
C C6A 1.08359(9) 0.68633(10) 0.10507(4) 0.01887(18) Uani d . 1 . .
H H6A 1.1082(13) 0.7868(15) 0.1012(5) 0.023 Uiso d . 1 . .
N N1A 1.17086(9) 0.63625(10) 0.02999(3) 0.02252(17) Uani d . 1 . .
N N2A 1.20732(9) 0.54155(10) 0.00269(3) 0.02396(18) Uani d . 1 . .
N N3A 1.24501(11) 0.46644(12) -0.02456(4) 0.0358(2) Uani d . 1 . .
O O2A 0.85798(6) 0.33725(7) 0.19006(2) 0.01610(13) Uani d . 1 . .
O O1A 0.90660(7) 0.54922(7) 0.22693(2) 0.01814(14) Uani d . 1 . .
C C7B 0.60372(9) 0.19720(10) 0.11843(4) 0.01812(18) Uani d . 1 . .
C C1B 0.32340(9) 0.10927(10) -0.01213(4) 0.01995(19) Uani d . 1 . .
C C2B 0.29438(10) 0.08144(12) 0.03577(4) 0.0246(2) Uani d . 1 . .
H H2B 0.2112(14) 0.0394(16) 0.0396(5) 0.030 Uiso d . 1 . .
C C3B 0.38688(10) 0.11122(12) 0.07777(4) 0.0238(2) Uani d . 1 . .
H H3B 0.3691(13) 0.0908(15) 0.1112(5) 0.029 Uiso d . 1 . .
C C4B 0.50712(9) 0.16822(10) 0.07230(3) 0.01788(18) Uani d . 1 . .
C C5B 0.53386(10) 0.19668(10) 0.02400(4) 0.01860(18) Uani d . 1 . .
H H5B 0.6190(13) 0.2338(14) 0.0201(5) 0.022 Uiso d . 1 . .
C C6B 0.44223(10) 0.16719(10) -0.01823(4) 0.01978(18) Uani d . 1 . .
H H6B 0.4618(13) 0.1807(14) -0.0525(5) 0.024 Uiso d . 1 . .
N N1B 0.23633(9) 0.07975(10) -0.05782(3) 0.02518(18) Uani d . 1 . .
N N2B 0.13687(9) 0.01086(10) -0.05374(3) 0.02553(19) Uani d . 1 . .
N N3B 0.04313(10) -0.05135(13) -0.05600(4) 0.0361(2) Uani d . 1 . .
O O1B 0.71772(7) 0.24175(8) 0.10853(3) 0.02112(15) Uani d . 1 . .
O O2B 0.57967(8) 0.18208(8) 0.16103(3) 0.02374(16) Uani d . 1 . .
H H03 0.7653(17) 0.2723(19) 0.1373(7) 0.047(5) Uiso d . 1 . .
C C8 0.89352(9) 0.93862(10) 0.25916(3) 0.01663(17) Uani d . 1 . .
H H81 0.9117(12) 0.9182(14) 0.2947(5) 0.020 Uiso d . 1 . .
H H82 0.8463(12) 1.0286(15) 0.2534(5) 0.020 Uiso d . 1 . .
C C9 1.01782(9) 0.94611(9) 0.23779(3) 0.01529(16) Uani d . 1 . .
C C10 1.03023(9) 1.03984(10) 0.19847(4) 0.01833(18) Uani d . 1 . .
H H10 0.9559(13) 1.0958(14) 0.1825(5) 0.022 Uiso d . 1 . .
C C11 1.14928(10) 1.05688(11) 0.18230(4) 0.02173(19) Uani d . 1 . .
H H11 1.1572(13) 1.1247(15) 0.1547(5) 0.026 Uiso d . 1 . .
C C12 1.25692(10) 0.98118(11) 0.20575(4) 0.0229(2) Uani d . 1 . .
H H12 1.3408(14) 0.9970(15) 0.1948(5) 0.027 Uiso d . 1 . .
C C13 1.24458(10) 0.88448(11) 0.24428(4) 0.02218(19) Uani d . 1 . .
H H13 1.3206(13) 0.8313(15) 0.2605(5) 0.027 Uiso d . 1 . .
C C14 1.12543(9) 0.86654(11) 0.26017(4) 0.01892(18) Uani d . 1 . .
H H14 1.1171(13) 0.8029(15) 0.2880(5) 0.023 Uiso d . 1 . .
C C15 0.73730(9) 0.85791(10) 0.18389(3) 0.01673(17) Uani d . 1 . .
H H151 0.8073(12) 0.8605(14) 0.1628(5) 0.020 Uiso d . 1 . .
H H152 0.6986(12) 0.9539(14) 0.1842(5) 0.020 Uiso d . 1 . .
C C16 0.63326(8) 0.75101(10) 0.16403(3) 0.01482(16) Uani d . 1 . .
C C17 0.65232(9) 0.64938(10) 0.12780(3) 0.01572(17) Uani d . 1 . .
H H17 0.7369(12) 0.6470(14) 0.1153(5) 0.019 Uiso d . 1 . .
C C18 0.55284(9) 0.55533(10) 0.10825(3) 0.01768(17) Uani d . 1 . .
H H18 0.5686(12) 0.4851(14) 0.0824(5) 0.021 Uiso d . 1 . .
C C19 0.43450(9) 0.56155(11) 0.12530(4) 0.01989(18) Uani d . 1 . .
H H19 0.3654(13) 0.4947(15) 0.1123(5) 0.024 Uiso d . 1 . .
C C20 0.41478(9) 0.66225(11) 0.16165(4) 0.02147(19) Uani d . 1 . .
H H20 0.3313(13) 0.6628(15) 0.1733(5) 0.026 Uiso d . 1 . .
C C21 0.51389(9) 0.75676(11) 0.18081(4) 0.01876(18) Uani d . 1 . .
H H21 0.5023(12) 0.8293(15) 0.2062(5) 0.023 Uiso d . 1 . .
N N4 0.80110(7) 0.82311(8) 0.23663(3) 0.01398(14) Uani d . 1 . .
H H02 0.8400(12) 0.7338(14) 0.2377(5) 0.017 Uiso d . 1 . .
H H01 0.7379(12) 0.8174(13) 0.2588(5) 0.017 Uiso d . 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
O1A C7A O2A . . 123.30(8) ?
O1A C7A C4A . . 119.39(8) ?
O2A C7A C4A . . 117.31(8) ?
C2A C1A C6A . . 120.40(8) ?
C2A C1A N1A . . 123.74(8) ?
C6A C1A N1A . . 115.86(8) ?
C1A C2A C3A . . 119.31(8) ?
C1A C2A H2A . . 121.8(8) ?
C3A C2A H2A . . 118.9(8) ?
C2A C3A C4A . . 121.06(9) ?
C2A C3A H3A . . 118.8(8) ?
C4A C3A H3A . . 120.2(8) ?
C5A C4A C3A . . 118.64(8) ?
C5A C4A C7A . . 119.88(8) ?
C3A C4A C7A . . 121.48(8) ?
C6A C5A C4A . . 120.98(8) ?
C6A C5A H5A . . 118.4(8) ?
C4A C5A H5A . . 120.6(8) ?
C5A C6A C1A . . 119.56(9) ?
C5A C6A H6A . . 120.6(8) ?
C1A C6A H6A . . 119.8(8) ?
N2A N1A C1A . . 115.27(9) ?
N3A N2A N1A . . 173.20(11) ?
O2B C7B O1B . . 123.62(9) ?
O2B C7B C4B . . 122.90(9) ?
O1B C7B C4B . . 113.48(8) ?
C6B C1B C2B . . 121.06(9) ?
C6B C1B N1B . . 115.44(9) ?
C2B C1B N1B . . 123.50(9) ?
C3B C2B C1B . . 118.98(9) ?
C3B C2B H2B . . 120.6(8) ?
C1B C2B H2B . . 120.4(8) ?
C2B C3B C4B . . 120.70(9) ?
C2B C3B H3B . . 120.1(8) ?
C4B C3B H3B . . 119.2(8) ?
C3B C4B C5B . . 119.44(9) ?
C3B C4B C7B . . 118.80(9) ?
C5B C4B C7B . . 121.76(9) ?
C6B C5B C4B . . 120.34(9) ?
C6B C5B H5B . . 120.1(8) ?
C4B C5B H5B . . 119.5(8) ?
C5B C6B C1B . . 119.47(9) ?
C5B C6B H6B . . 121.2(8) ?
C1B C6B H6B . . 119.2(8) ?
N2B N1B C1B . . 116.62(9) ?
N3B N2B N1B . . 171.96(11) ?
C7B O1B H03 . . 108.4(11) ?
N4 C8 C9 . . 114.71(7) ?
N4 C8 H81 . . 105.5(8) ?
C9 C8 H81 . . 110.2(8) ?
N4 C8 H82 . . 105.8(8) ?
C9 C8 H82 . . 110.4(8) ?
H81 C8 H82 . . 109.9(11) ?
C10 C9 C14 . . 119.21(8) ?
C10 C9 C8 . . 120.81(8) ?
C14 C9 C8 . . 119.79(8) ?
C9 C10 C11 . . 120.48(9) ?
C9 C10 H10 . . 120.0(8) ?
C11 C10 H10 . . 119.5(8) ?
C12 C11 C7A . . 120.10(9) ?
C12 C11 H11 . . 120.1(8) ?
C10 C11 H11 . . 119.8(8) ?
C11 C12 C13 . . 119.75(9) ?
C11 C12 H12 . . 119.2(8) ?
C13 C12 H12 . . 121.1(8) ?
C12 C13 C14 . . 120.14(9) ?
C12 C13 H13 . . 119.4(8) ?
C14 C13 H13 . . 120.4(8) ?
C13 C14 C9 . . 120.26(9) ?
C13 C14 H14 . . 120.6(8) ?
C9 C14 H14 . . 119.1(8) ?
N4 C15 C16 . . 112.15(7) ?
N4 C15 H151 . . 106.7(7) ?
C16 C15 H151 . . 111.7(7) ?
N4 C15 H152 . . 108.0(8) ?
C16 C15 H152 . . 109.1(8) ?
H151 C15 H152 . . 109.1(11) ?
C17 C16 C21 . . 119.32(8) ?
C17 C16 C15 . . 121.06(8) ?
C21 C16 C15 . . 119.59(8) ?
C16 C17 C18 . . 120.23(8) ?
C16 C17 H17 . . 119.2(7) ?
C18 C17 H17 . . 120.6(7) ?
C19 C18 C17 . . 120.04(9) ?
C19 C18 H18 . . 121.4(8) ?
C17 C18 H18 . . 118.6(8) ?
C18 C19 C20 . . 120.14(9) ?
C18 C19 H19 . . 120.3(8) ?
C20 C19 H19 . . 119.6(8) ?
C21 C20 C19 . . 119.71(9) ?
C21 C20 H20 . . 122.0(8) ?
C19 C20 H20 . . 118.2(8) ?
C20 C21 C16 . . 120.56(9) ?
C20 C21 H21 . . 121.4(8) ?
C16 C21 H21 . . 118.1(8) ?
C15 N4 C8 . . 112.59(7) ?
C15 N4 H02 . . 110.4(8) ?
C8 N4 H02 . . 112.2(8) ?
C15 N4 H01 . . 110.6(8) ?
C8 N4 H01 . . 104.7(7) ?
H02 N4 H01 . . 106.1(11) ?
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
C7A O1A . 1.2462(11) ?
C7A O2A . 1.2829(11) ?
C7A C4A . 1.5115(12) ?
C1A C2A . 1.3938(13) ?
C1A C6A . 1.3939(13) ?
C1A N1A . 1.4320(12) ?
C2A C3A . 1.3939(13) ?
C2A H2A . 1.003(13) ?
C3A C4A . 1.3965(12) ?
C3A H3A . 0.972(13) ?
C4A C5A . 1.3960(13) ?
C5A C6A . 1.3903(13) ?
C5A H5A . 0.973(13) ?
C6A H6A . 0.979(14) ?
N1A N2A . 1.2453(12) ?
N2A N3A . 1.1291(13) ?
C7B O2B . 1.2209(12) ?
C7B O1B . 1.3315(12) ?
C7B C4B . 1.4905(13) ?
C1B C6B . 1.3905(14) ?
C1B C2B . 1.3951(14) ?
C1B N1B . 1.4310(13) ?
C2B C3B . 1.3897(14) ?
C2B H2B . 0.976(15) ?
C3B C4B . 1.3964(14) ?
C3B H3B . 0.967(14) ?
C4B C5B . 1.3982(13) ?
C5B C6B . 1.3880(13) ?
C5B H5B . 0.978(13) ?
C6B H6B . 0.986(14) ?
N1B N2B . 1.2431(13) ?
N2B N3B . 1.1325(14) ?
O1B H03 . 0.895(18) ?
C8 N4 . 1.5044(11) ?
C8 C9 . 1.5090(12) ?
C8 H81 . 0.961(13) ?
C8 H82 . 0.971(13) ?
C9 C10 . 1.3921(13) ?
C9 C14 . 1.3987(13) ?
C10 C11 . 1.3957(13) ?
C10 H10 . 0.975(13) ?
C11 C12 . 1.3892(14) ?
C11 H11 . 0.987(14) ?
C12 C13 . 1.3931(14) ?
C12 H12 . 0.983(14) ?
C13 C14 . 1.3943(14) ?
C13 H13 . 0.977(14) ?
C14 H14 . 0.969(14) ?
C15 N4 . 1.5000(11) ?
C15 C16 . 1.5060(13) ?
C15 H151 . 0.999(13) ?
C15 H152 . 0.980(13) ?
C16 C17 . 1.3944(12) ?
C16 C21 . 1.3986(13) ?
C17 C18 . 1.3949(13) ?
C17 H17 . 0.998(13) ?
C18 C19 . 1.3919(14) ?
C18 H18 . 0.987(13) ?
C19 C20 . 1.3927(14) ?
C19 H19 . 0.974(14) ?
C20 C21 . 1.3924(14) ?
C20 H20 . 0.976(14) ?
C21 H21 . 0.981(14) ?
N4 H02 . 0.923(13) ?
N4 H01 . 0.963(13) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1B H03 O2A . 0.895(18) 1.692(19) 2.5869(10) 177.0(17)
N4 H02 O1A . 0.923(13) 1.891(13) 2.8036(10) 169.3(12)
N4 H01 O2A 2_655 0.963(13) 1.840(13) 2.7856(10) 166.5(11)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 1.55(14) ?
N1A C1A C2A C3A . . . . -178.83(9) ?
C1A C2A C3A C4A . . . . -1.50(14) ?
C2A C3A C4A C5A . . . . -0.25(13) ?
C2A C3A C4A C7A . . . . 179.27(8) ?
O1A C7A C4A C5A . . . . -10.38(12) ?
O2A C7A C4A C5A . . . . 169.99(8) ?
O1A C7A C4A C3A . . . . 170.10(8) ?
O2A C7A C4A C3A . . . . -9.53(12) ?
C3A C4A C5A C6A . . . . 1.99(14) ?
C7A C4A C5A C6A . . . . -177.54(8) ?
C4A C5A C6A C1A . . . . -1.95(14) ?
C2A C1A C6A C5A . . . . 0.15(14) ?
N1A C1A C6A C5A . . . . -179.50(9) ?
C2A C1A N1A N2A . . . . -9.23(14) ?
C6A C1A N1A N2A . . . . 170.40(9) ?
C1A N1A N2A N3A . . . . -18E1(10) ?
C6B C1B C2B C3B . . . . -0.62(16) ?
N1B C1B C2B C3B . . . . 178.61(10) ?
C1B C2B C3B C4B . . . . 0.05(17) ?
C2B C3B C4B C5B . . . . 0.58(16) ?
C2B C3B C4B C7B . . . . -179.46(10) ?
O2B C7B C4B C3B . . . . -4.87(15) ?
O1B C7B C4B C3B . . . . 175.53(9) ?
O2B C7B C4B C5B . . . . 175.09(9) ?
O1B C7B C4B C5B . . . . -4.50(13) ?
C3B C4B C5B C6B . . . . -0.65(15) ?
C7B C4B C5B C6B . . . . 179.38(9) ?
C4B C5B C6B C1B . . . . 0.10(14) ?
C2B C1B C6B C5B . . . . 0.54(15) ?
N1B C1B C6B C5B . . . . -178.75(9) ?
C6B C1B N1B N2B . . . . 170.83(9) ?
C2B C1B N1B N2B . . . . -8.44(15) ?
C1B N1B N2B N3B . . . . -176.8(8) ?
N4 C8 C9 C10 . . . . 94.46(10) ?
N4 C8 C9 C14 . . . . -90.60(10) ?
C14 C9 C10 C11 . . . . -1.48(14) ?
C8 C9 C10 C11 . . . . 173.49(9) ?
C9 C10 C11 C12 . . . . -0.63(15) ?
C7A C11 C12 C13 . . . . 2.23(16) ?
C11 C12 C13 C14 . . . . -1.70(16) ?
C12 C13 C14 C9 . . . . -0.42(15) ?
C10 C9 C14 C13 . . . . 2.01(14) ?
C8 C9 C14 C13 . . . . -173.02(9) ?
N4 C15 C16 C17 . . . . -106.64(9) ?
N4 C15 C16 C21 . . . . 75.63(10) ?
C21 C16 C17 C18 . . . . 0.53(13) ?
C15 C16 C17 C18 . . . . -177.21(8) ?
C16 C17 C18 C19 . . . . -0.74(13) ?
C17 C18 C19 C20 . . . . 0.44(14) ?
C18 C19 C20 C21 . . . . 0.07(14) ?
C19 C20 C21 C16 . . . . -0.28(15) ?
C17 C16 C21 C20 . . . . -0.02(14) ?
C15 C16 C21 C20 . . . . 177.75(9) ?
C16 C15 N4 C8 . . . . -172.97(7) ?
C9 C8 N4 C15 . . . . -72.50(10) ?
