#------------------------------------------------------------------------------
#$Date: 2020-07-24 02:14:17 +0300 (Fri, 24 Jul 2020) $
#$Revision: 254522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038604.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_4038604
loop_
_publ_author_name
'Suzuki, Yota'
'Ikeda, Ayumi'
'Ohno, Keiji'
'Fujihara, Takashi'
'Sugaya, Tomoaki'
'Ishihara, Koji'
_publ_section_title
;
 o-Azophenylboronic Acid-Based Colorimetric Sensors for d-Fructose:
 o-Azophenylboronic Acids with Inserted Protic Solvent Are the Key
 Species for a Large Color Change.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01011
_journal_year                    2020
_chemical_formula_sum            'C15 H18 B N3 O2'
_chemical_formula_weight         283.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                116.092(3)
_cell_angle_beta                 97.851(4)
_cell_angle_gamma                101.938(4)
_cell_formula_units_Z            8
_cell_length_a                   13.081(7)
_cell_length_b                   15.690(4)
_cell_length_c                   16.982(4)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.65
_cell_volume                     2958.0(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33111
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.382
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         12461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.0757
_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)+(0.1000P)²+1.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5456
_reflns_number_total             12461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CIF_N1.cif
_cod_data_source_block           pMe2N_azoB_100a
_cod_original_cell_volume        2958.0(18)
_cod_database_code               4038604
_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   0.988
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.1844(3) 0.1466(3) 0.3800(3) 0.0300(10) Uani 1 1 d . . . . .
B2 B 0.7871(3) 0.7667(3) 0.1389(3) 0.0323(10) Uani 1 1 d . . . . .
B3 B 0.2310(3) 0.3953(3) 0.3483(3) 0.0328(10) Uani 1 1 d . . . . .
B4 B 0.1431(3) 0.9606(3) 0.8568(3) 0.0323(10) Uani 1 1 d . . . . .
C1 C -0.0805(3) -0.2267(3) 0.3952(3) 0.0386(9) Uani 1 1 d . . . . .
H1A H -0.0404 -0.2718 0.3635 0.058 Uiso 1 1 calc R U . . .
H1B H -0.1581 -0.2622 0.3729 0.058 Uiso 1 1 calc R U . . .
H1C H -0.0572 -0.2031 0.4605 0.058 Uiso 1 1 calc R U . . .
C2 C -0.1482(3) -0.1026(3) 0.3690(3) 0.0393(9) Uani 1 1 d . . . . .
H2A H -0.1414 -0.0442 0.4267 0.059 Uiso 1 1 calc R U . . .
H2B H -0.2168 -0.1535 0.3525 0.059 Uiso 1 1 calc R U . . .
H2C H -0.1465 -0.0833 0.3215 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0445(3) -0.0901(2) 0.3901(2) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.0672(3) -0.0032(2) 0.3816(2) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.0088 0.0205 0.3699 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1703(3) 0.0493(2) 0.3895(2) 0.0261(8) Uani 1 1 d . . . . .
C6 C 0.2562(3) 0.0119(2) 0.4045(2) 0.0273(8) Uani 1 1 d . . . . .
C7 C 0.2364(3) -0.0720(2) 0.4169(2) 0.0303(8) Uani 1 1 d . . . . .
H7 H 0.2948 -0.0953 0.4296 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1337(3) -0.1206(2) 0.4111(2) 0.0298(8) Uani 1 1 d . . . . .
H8 H 0.1222 -0.1762 0.4214 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5321(3) 0.0699(3) 0.4004(2) 0.0303(8) Uani 1 1 d . . . . .
C10 C 0.5963(3) 0.0137(3) 0.3570(3) 0.0394(9) Uani 1 1 d . . . . .
H10 H 0.5703 -0.0568 0.3281 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6973(3) 0.0593(3) 0.3554(3) 0.0435(10) Uani 1 1 d . . . . .
H11 H 0.7389 0.0197 0.3234 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7395(3) 0.1620(3) 0.3998(3) 0.0418(10) Uani 1 1 d . . . . .
C13 C 0.6760(3) 0.2171(3) 0.4438(2) 0.0415(10) Uani 1 1 d . . . . .
H13 H 0.7038 0.2876 0.4752 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5727(3) 0.1726(3) 0.4437(2) 0.0364(9) Uani 1 1 d . . . . .
H14 H 0.5299 0.2124 0.4733 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8518(3) 0.2109(4) 0.4006(3) 0.0615(13) Uani 1 1 d . . . . .
H15A H 0.8790 0.2785 0.4522 0.092 Uiso 1 1 calc R U . . .
H15B H 0.8499 0.2139 0.3440 0.092 Uiso 1 1 calc R U . . .
H15C H 0.8996 0.1723 0.4063 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5144(3) 0.3891(3) 0.1458(3) 0.0689(14) Uani 1 1 d . . . . .
H16A H 0.5429 0.3422 0.1008 0.103 Uiso 1 1 calc R U . . .
H16B H 0.4360 0.3608 0.1322 0.103 Uiso 1 1 calc R U . . .
H16C H 0.5486 0.4017 0.2065 0.103 Uiso 1 1 calc R U . . .
C17 C 0.4465(3) 0.5113(3) 0.1167(3) 0.0543(12) Uani 1 1 d . . . . .
H17A H 0.4514 0.5778 0.1641 0.081 Uiso 1 1 calc R U . . .
H17B H 0.3793 0.4636 0.1089 0.081 Uiso 1 1 calc R U . . .
H17C H 0.4469 0.5123 0.0594 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6415(3) 0.5313(3) 0.1505(2) 0.0351(9) Uani 1 1 d . . . . .
C19 C 0.6643(3) 0.6188(3) 0.1421(2) 0.0318(8) Uani 1 1 d . . . . .
H19 H 0.6068 0.6451 0.1343 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7672(3) 0.6678(2) 0.1450(2) 0.0284(8) Uani 1 1 d . . . . .
C21 C 0.8510(3) 0.6260(2) 0.1551(2) 0.0296(8) Uani 1 1 d . . . . .
C22 C 0.8308(3) 0.5435(3) 0.1699(2) 0.0342(9) Uani 1 1 d . . . . .
H22 H 0.8885 0.5183 0.1801 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7293(3) 0.4990(3) 0.1697(2) 0.0376(9) Uani 1 1 d . . . . .
H23 H 0.7179 0.4453 0.1828 0.045 Uiso 1 1 calc R U . . .
C24 C 1.1183(3) 0.6647(3) 0.1278(2) 0.0294(8) Uani 1 1 d . . . . .
C25 C 1.1699(3) 0.6040(3) 0.0722(2) 0.0370(9) Uani 1 1 d . . . . .
H25 H 1.1356 0.5343 0.0380 0.044 Uiso 1 1 calc R U . . .
C26 C 1.2712(3) 0.6438(3) 0.0657(2) 0.0407(10) Uani 1 1 d . . . . .
H26 H 1.3056 0.6012 0.0267 0.049 Uiso 1 1 calc R U . . .
C27 C 1.3231(3) 0.7456(3) 0.1159(3) 0.0392(10) Uani 1 1 d . . . . .
C28 C 1.2713(3) 0.8045(3) 0.1726(3) 0.0427(10) Uani 1 1 d . . . . .
H28 H 1.3067 0.8739 0.2086 0.051 Uiso 1 1 calc R U . . .
C29 C 1.1702(3) 0.7664(3) 0.1790(2) 0.0373(9) Uani 1 1 d . . . . .
H29 H 1.1360 0.8092 0.2180 0.045 Uiso 1 1 calc R U . . .
C30 C 1.4322(3) 0.7882(3) 0.1068(3) 0.0600(13) Uani 1 1 d . . . . .
H30A H 1.4699 0.7375 0.0889 0.090 Uiso 1 1 calc R U . . .
H30B H 1.4748 0.8457 0.1650 0.090 Uiso 1 1 calc R U . . .
H30C H 1.4228 0.8091 0.0604 0.090 Uiso 1 1 calc R U . . .
C31 C 0.4984(3) 0.7706(3) 0.3373(3) 0.0484(11) Uani 1 1 d . . . . .
H31A H 0.4560 0.7574 0.2788 0.073 Uiso 1 1 calc R U . . .
H31B H 0.5756 0.7943 0.3423 0.073 Uiso 1 1 calc R U . . .
H31C H 0.4786 0.8215 0.3866 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5667(3) 0.6526(3) 0.3730(3) 0.0457(10) Uani 1 1 d . . . . .
H32A H 0.5630 0.6504 0.4293 0.069 Uiso 1 1 calc R U . . .
H32B H 0.6341 0.7020 0.3836 0.069 Uiso 1 1 calc R U . . .
H32C H 0.5649 0.5870 0.3259 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3723(3) 0.6304(2) 0.3366(2) 0.0307(8) Uani 1 1 d . . . . .
C34 C 0.3497(3) 0.5435(2) 0.3448(2) 0.0297(8) Uani 1 1 d . . . . .
H34 H 0.4073 0.5171 0.3521 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2472(3) 0.4944(2) 0.3427(2) 0.0276(8) Uani 1 1 d . . . . .
C36 C 0.1637(3) 0.5369(2) 0.3357(2) 0.0262(8) Uani 1 1 d . . . . .
C37 C 0.1834(3) 0.6195(2) 0.3216(2) 0.0307(8) Uani 1 1 d . . . . .
H37 H 0.1254 0.6448 0.3125 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2839(3) 0.6645(3) 0.3207(2) 0.0322(8) Uani 1 1 d . . . . .
H38 H 0.2946 0.7193 0.3092 0.039 Uiso 1 1 calc R U . . .
C39 C -0.1020(3) 0.5010(3) 0.3680(2) 0.0300(8) Uani 1 1 d . . . . .
C40 C -0.1527(3) 0.5642(3) 0.4217(3) 0.0384(9) Uani 1 1 d . . . . .
H40 H -0.1168 0.6337 0.4552 0.046 Uiso 1 1 calc R U . . .
C41 C -0.2548(3) 0.5273(3) 0.4270(3) 0.0450(10) Uani 1 1 d . . . . .
H41 H -0.2886 0.5717 0.4647 0.054 Uiso 1 1 calc R U . . .
C42 C -0.3092(3) 0.4267(3) 0.3786(3) 0.0429(10) Uani 1 1 d . . . . .
C43 C -0.2571(3) 0.3635(3) 0.3246(3) 0.0481(11) Uani 1 1 d . . . . .
H43 H -0.2932 0.2941 0.2905 0.058 Uiso 1 1 calc R U . . .
C44 C -0.1534(3) 0.4003(3) 0.3198(2) 0.0389(9) Uani 1 1 d . . . . .
H44 H -0.1183 0.3563 0.2835 0.047 Uiso 1 1 calc R U . . .
C45 C -0.4223(3) 0.3869(4) 0.3839(3) 0.0649(13) Uani 1 1 d . . . . .
H45A H -0.4197 0.3950 0.4448 0.097 Uiso 1 1 calc R U . . .
H45B H -0.4520 0.3162 0.3389 0.097 Uiso 1 1 calc R U . . .
H45C H -0.4684 0.4237 0.3713 0.097 Uiso 1 1 calc R U . . .
C46 C -0.1187(3) 0.6129(3) 0.9074(3) 0.0483(11) Uani 1 1 d . . . . .
H46A H -0.0756 0.5696 0.8786 0.072 Uiso 1 1 calc R U . . .
H46B H -0.1957 0.5753 0.8824 0.072 Uiso 1 1 calc R U . . .
H46C H -0.0989 0.6373 0.9730 0.072 Uiso 1 1 calc R U . . .
C47 C -0.1815(3) 0.7435(3) 0.8938(3) 0.0599(13) Uani 1 1 d . . . . .
H47A H -0.1556 0.8109 0.9456 0.090 Uiso 1 1 calc R U . . .
H47B H -0.2455 0.7049 0.9006 0.090 Uiso 1 1 calc R U . . .
H47C H -0.2004 0.7469 0.8376 0.090 Uiso 1 1 calc R U . . .
C48 C 0.0050(3) 0.7423(3) 0.8935(2) 0.0373(9) Uani 1 1 d . . . . .
C49 C 0.0257(3) 0.8236(3) 0.8765(2) 0.0352(9) Uani 1 1 d . . . . .
H49 H -0.0320 0.8489 0.8669 0.042 Uiso 1 1 calc R U . . .
C50 C 0.1277(3) 0.8680(2) 0.8734(2) 0.0312(8) Uani 1 1 d . . . . .
C51 C 0.2131(3) 0.8304(3) 0.8893(2) 0.0327(9) Uani 1 1 d . . . . .
C52 C 0.1940(3) 0.7540(3) 0.9115(2) 0.0361(9) Uani 1 1 d . . . . .
H52 H 0.2524 0.7314 0.9255 0.043 Uiso 1 1 calc R U . . .
C53 C 0.0927(3) 0.7107(3) 0.9135(3) 0.0403(10) Uani 1 1 d . . . . .
H53 H 0.0820 0.6586 0.9287 0.048 Uiso 1 1 calc R U . . .
C54 C 0.4899(3) 0.8822(3) 0.8878(2) 0.0341(9) Uani 1 1 d . . . . .
C55 C 0.5824(3) 0.8837(3) 0.9397(2) 0.0396(9) Uani 1 1 d . . . . .
H55 H 0.5771 0.8605 0.9826 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6822(3) 0.9192(3) 0.9287(3) 0.0427(10) Uani 1 1 d . . . . .
H56 H 0.7456 0.9219 0.9656 0.051 Uiso 1 1 calc R U . . .
C57 C 0.6918(3) 0.9511(3) 0.8648(3) 0.0397(10) Uani 1 1 d . . . . .
C58 C 0.5978(3) 0.9440(3) 0.8114(3) 0.0499(11) Uani 1 1 d . . . . .
H58 H 0.6024 0.9624 0.7653 0.060 Uiso 1 1 calc R U . . .
C59 C 0.4972(3) 0.9112(3) 0.8223(3) 0.0444(10) Uani 1 1 d . . . . .
H59 H 0.4339 0.9085 0.7853 0.053 Uiso 1 1 calc R U . . .
C60 C 0.8024(3) 0.9913(3) 0.8559(3) 0.0612(13) Uani 1 1 d . . . . .
H60A H 0.7946 1.0055 0.8050 0.092 Uiso 1 1 calc R U . . .
H60B H 0.8416 0.9419 0.8448 0.092 Uiso 1 1 calc R U . . .
H60C H 0.8429 1.0527 0.9121 0.092 Uiso 1 1 calc R U . . .
N1 N -0.0592(2) -0.1422(2) 0.3784(2) 0.0344(7) Uani 1 1 d . . . . .
N2 N 0.3592(2) 0.0628(2) 0.40568(18) 0.0298(7) Uani 1 1 d . . . . .
N3 N 0.4287(2) 0.0157(2) 0.39744(19) 0.0330(7) Uani 1 1 d . . . . .
N4 N 0.5380(2) 0.4822(2) 0.1426(2) 0.0517(9) Uani 1 1 d . . . . .
N5 N 0.9537(2) 0.6718(2) 0.15055(18) 0.0296(7) Uani 1 1 d . . . . .
N6 N 1.0154(2) 0.6169(2) 0.13074(19) 0.0326(7) Uani 1 1 d . . . . .
N7 N 0.4760(2) 0.6797(2) 0.3439(2) 0.0410(8) Uani 1 1 d . . . . .
N8 N 0.0623(2) 0.4919(2) 0.34248(19) 0.0301(7) Uani 1 1 d . . . . .
N9 N 0.0025(2) 0.5474(2) 0.36457(19) 0.0328(7) Uani 1 1 d . . . . .
N10 N -0.0980(2) 0.6963(2) 0.8900(2) 0.0495(9) Uani 1 1 d . . . . .
N11 N 0.3138(2) 0.8729(2) 0.88068(19) 0.0342(7) Uani 1 1 d . . . . .
N12 N 0.3907(2) 0.8439(2) 0.9033(2) 0.0389(8) Uani 1 1 d . . . . .
O1 O 0.09765(19) 0.17786(19) 0.37238(19) 0.0427(7) Uani 1 1 d . . . . .
H1O H 0.1135 0.2264 0.3627 0.064 Uiso 1 1 calc R U . . .
O2 O 0.28250(18) 0.19984(18) 0.38154(19) 0.0416(7) Uani 1 1 d . . . . .
H2O H 0.3305 0.1757 0.3930 0.062 Uiso 1 1 calc R U . . .
O3 O 0.70079(19) 0.80019(19) 0.1301(2) 0.0470(7) Uani 1 1 d . . . . .
H3O H 0.7212 0.8545 0.1299 0.071 Uiso 1 1 calc R U . . .
O4 O 0.88615(18) 0.82097(17) 0.14518(18) 0.0390(6) Uani 1 1 d . . . . .
H4O H 0.9305 0.7889 0.1441 0.058 Uiso 1 1 calc R U . . .
O5 O 0.31831(19) 0.36379(19) 0.3555(2) 0.0475(7) Uani 1 1 d . . . . .
H5O H 0.3022 0.3141 0.3636 0.071 Uiso 1 1 calc R U . . .
O6 O 0.13313(18) 0.34040(17) 0.34400(18) 0.0377(6) Uani 1 1 d . . . . .
H6 H 0.0890 0.3733 0.3491 0.056 Uiso 1 1 calc R U . . .
O7 O 0.05942(19) 0.9983(2) 0.8561(2) 0.0527(8) Uani 1 1 d . . . . .
H6O H 0.0802 1.0533 0.8572 0.079 Uiso 1 1 calc R U . . .
O8 O 0.23790(19) 1.00604(18) 0.84752(18) 0.0397(7) Uani 1 1 d . . . . .
H7O H 0.2821 0.9741 0.8475 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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
O1 B1 O2 119.9(3) . . ?
O1 B1 C5 118.2(3) . . ?
O2 B1 C5 121.8(3) . . ?
O3 B2 O4 119.2(3) . . ?
O3 B2 C20 117.6(3) . . ?
O4 B2 C20 123.1(3) . . ?
O5 B3 O6 119.8(3) . . ?
O5 B3 C35 117.5(3) . . ?
O6 B3 C35 122.7(3) . . ?
O7 B4 O8 119.4(3) . . ?
O7 B4 C50 117.6(3) . . ?
O8 B4 C50 122.9(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 121.8(3) . . ?
N1 C3 C4 121.5(3) . . ?
C8 C3 C4 116.7(3) . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 B1 117.9(3) . . ?
C6 C5 B1 124.2(3) . . ?
C7 C6 N2 123.4(3) . . ?
C7 C6 C5 119.9(3) . . ?
N2 C6 C5 116.7(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 121.5(3) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 N3 125.1(3) . . ?
C10 C9 N3 116.3(3) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C15 121.6(4) . . ?
C11 C12 C15 120.6(4) . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C23 121.6(3) . . ?
N4 C18 C19 121.0(3) . . ?
C23 C18 C19 117.4(3) . . ?
C20 C19 C18 122.7(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 117.5(3) . . ?
C19 C20 B2 119.7(3) . . ?
C21 C20 B2 122.8(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 N5 122.8(3) . . ?
C20 C21 N5 117.1(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C29 119.2(3) . . ?
C25 C24 N6 116.5(3) . . ?
C29 C24 N6 124.3(3) . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 C30 122.1(4) . . ?
C26 C27 C30 120.0(4) . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C24 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C24 C29 H29 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 C34 121.3(3) . . ?
N7 C33 C38 121.7(3) . . ?
C34 C33 C38 117.0(3) . . ?
C35 C34 C33 123.1(3) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 C36 117.7(3) . . ?
C34 C35 B3 118.4(3) . . ?
C36 C35 B3 123.9(3) . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 N8 123.1(3) . . ?
C35 C36 N8 117.3(3) . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C44 C39 C40 120.0(3) . . ?
C44 C39 N9 124.2(3) . . ?
C40 C39 N9 115.8(3) . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 121.1(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 C45 120.8(4) . . ?
C43 C42 C45 121.2(4) . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C39 C44 C43 119.4(3) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 109.5 . . ?
N10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N10 C47 H47A 109.5 . . ?
N10 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N10 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C48 C53 121.6(3) . . ?
N10 C48 C49 120.6(3) . . ?
C53 C48 C49 117.8(3) . . ?
C50 C49 C48 122.3(3) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C51 118.1(3) . . ?
C49 C50 B4 118.3(3) . . ?
C51 C50 B4 123.5(3) . . ?
C52 C51 N11 123.5(3) . . ?
C52 C51 C50 119.5(3) . . ?
N11 C51 C50 116.9(3) . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C48 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C59 C54 C55 120.2(3) . . ?
C59 C54 N12 124.2(3) . . ?
C55 C54 N12 115.5(3) . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 117.5(3) . . ?
C58 C57 C60 122.6(4) . . ?
C56 C57 C60 119.9(4) . . ?
C57 C58 C59 122.4(4) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C54 119.0(4) . . ?
C58 C59 H59 120.5 . . ?
C54 C59 H59 120.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C3 N1 C2 120.9(3) . . ?
C3 N1 C1 120.7(3) . . ?
C2 N1 C1 117.0(3) . . ?
N3 N2 C6 115.3(3) . . ?
N2 N3 C9 113.8(3) . . ?
C18 N4 C17 121.6(3) . . ?
C18 N4 C16 120.6(3) . . ?
C17 N4 C16 117.1(3) . . ?
N6 N5 C21 114.9(3) . . ?
N5 N6 C24 113.9(3) . . ?
C33 N7 C32 120.9(3) . . ?
C33 N7 C31 120.6(3) . . ?
C32 N7 C31 117.7(3) . . ?
N9 N8 C36 114.7(3) . . ?
N8 N9 C39 114.9(3) . . ?
C48 N10 C47 121.2(3) . . ?
C48 N10 C46 120.4(3) . . ?
C47 N10 C46 116.4(3) . . ?
N12 N11 C51 115.2(3) . . ?
N11 N12 C54 114.2(3) . . ?
B1 O1 H1O 109.5 . . ?
B1 O2 H2O 109.5 . . ?
B2 O3 H3O 109.5 . . ?
B2 O4 H4O 109.5 . . ?
B3 O5 H5O 109.5 . . ?
B3 O6 H6 109.5 . . ?
B4 O7 H6O 109.5 . . ?
B4 O8 H7O 109.5 . . ?
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
B1 O1 1.339(4) . ?
B1 O2 1.369(4) . ?
B1 C5 1.580(5) . ?
B2 O3 1.357(4) . ?
B2 O4 1.357(4) . ?
B2 C20 1.571(5) . ?
B3 O5 1.346(5) . ?
B3 O6 1.360(4) . ?
B3 C35 1.571(5) . ?
B4 O7 1.348(4) . ?
B4 O8 1.363(4) . ?
B4 C50 1.577(5) . ?
C1 N1 1.456(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.450(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.368(4) . ?
C3 C8 1.408(4) . ?
C3 C4 1.409(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(4) . ?
C6 C7 1.401(4) . ?
C6 N2 1.410(4) . ?
C7 C8 1.368(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.384(5) . ?
C9 C10 1.390(5) . ?
C9 N3 1.422(4) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(5) . ?
C12 C15 1.506(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N4 1.456(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.447(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.369(4) . ?
C18 C23 1.402(5) . ?
C18 C19 1.417(5) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(4) . ?
C21 C22 1.405(5) . ?
C21 N5 1.416(4) . ?
C22 C23 1.366(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 C29 1.391(5) . ?
C24 N6 1.418(4) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(5) . ?
C27 C30 1.504(5) . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N7 1.452(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N7 1.438(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N7 1.374(4) . ?
C33 C34 1.406(4) . ?
C33 C38 1.413(5) . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(4) . ?
C36 C37 1.398(4) . ?
C36 N8 1.413(4) . ?
C37 C38 1.364(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.375(5) . ?
C39 C40 1.377(5) . ?
C39 N9 1.432(4) . ?
C40 C41 1.374(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(5) . ?
C42 C45 1.513(5) . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N10 1.445(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N10 1.435(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N10 1.372(4) . ?
C48 C53 1.399(5) . ?
C48 C49 1.408(5) . ?
C49 C50 1.392(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.414(5) . ?
C51 C52 1.393(5) . ?
C51 N11 1.407(4) . ?
C52 C53 1.371(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.381(5) . ?
C54 C55 1.386(5) . ?
C54 N12 1.424(4) . ?
C55 C56 1.382(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(5) . ?
C57 C60 1.510(5) . ?
C58 C59 1.379(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N2 N3 1.270(3) . ?
N5 N6 1.270(4) . ?
N8 N9 1.260(4) . ?
N11 N12 1.266(4) . ?
O1 H1O 0.8400 . ?
O2 H2O 0.8400 . ?
O3 H3O 0.8400 . ?
O4 H4O 0.8400 . ?
O5 H5O 0.8400 . ?
O6 H6 0.8400 . ?
O7 H6O 0.8400 . ?
O8 H7O 0.8400 . ?
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
C17 H17A N7 0.98 2.68 3.496(5) 140.5 .
O1 H1O O6 0.84 1.92 2.757(3) 172.8 .
O2 H2O N2 0.84 1.98 2.711(4) 145.3 .
O3 H3O O8 0.84 1.99 2.814(3) 168.8 2_676
O4 H4O N5 0.84 1.97 2.699(4) 144.8 .
O5 H5O O2 0.84 1.92 2.756(3) 173.1 .
O6 H6 N8 0.84 2.01 2.732(4) 143.8 .
O7 H6O O4 0.84 1.95 2.787(3) 174.5 2_676
O8 H7O N11 0.84 2.00 2.721(4) 143.3 .
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
N1 C3 C4 C5 -177.4(3) . . . . ?
C8 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C3 C4 C5 B1 -179.1(3) . . . . ?
O1 B1 C5 C4 5.4(5) . . . . ?
O2 B1 C5 C4 -176.1(3) . . . . ?
O1 B1 C5 C6 -175.3(3) . . . . ?
O2 B1 C5 C6 3.1(5) . . . . ?
C4 C5 C6 C7 -4.3(5) . . . . ?
B1 C5 C6 C7 176.5(3) . . . . ?
C4 C5 C6 N2 175.6(3) . . . . ?
B1 C5 C6 N2 -3.7(5) . . . . ?
N2 C6 C7 C8 -177.1(3) . . . . ?
C5 C6 C7 C8 2.7(5) . . . . ?
C6 C7 C8 C3 1.7(5) . . . . ?
N1 C3 C8 C7 175.7(3) . . . . ?
C4 C3 C8 C7 -4.2(5) . . . . ?
C14 C9 C10 C11 -1.4(5) . . . . ?
N3 C9 C10 C11 179.4(3) . . . . ?
C9 C10 C11 C12 2.5(6) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C10 C11 C12 C15 177.6(4) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C15 C12 C13 C14 -179.7(4) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
N3 C9 C14 C13 178.4(3) . . . . ?
C12 C13 C14 C9 1.7(6) . . . . ?
N4 C18 C19 C20 -176.6(3) . . . . ?
C23 C18 C19 C20 5.3(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C18 C19 C20 B2 -177.7(3) . . . . ?
O3 B2 C20 C19 -0.6(5) . . . . ?
O4 B2 C20 C19 177.1(3) . . . . ?
O3 B2 C20 C21 -179.5(3) . . . . ?
O4 B2 C20 C21 -1.8(5) . . . . ?
C19 C20 C21 C22 -5.7(5) . . . . ?
B2 C20 C21 C22 173.2(3) . . . . ?
C19 C20 C21 N5 175.0(3) . . . . ?
B2 C20 C21 N5 -6.1(5) . . . . ?
C20 C21 C22 C23 3.7(5) . . . . ?
N5 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C18 3.1(5) . . . . ?
N4 C18 C23 C22 174.5(3) . . . . ?
C19 C18 C23 C22 -7.4(5) . . . . ?
C29 C24 C25 C26 -1.3(5) . . . . ?
N6 C24 C25 C26 -179.2(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C25 C26 C27 C30 -178.7(3) . . . . ?
C26 C27 C28 C29 -1.8(6) . . . . ?
C30 C27 C28 C29 177.8(4) . . . . ?
C27 C28 C29 C24 1.1(6) . . . . ?
C25 C24 C29 C28 0.5(5) . . . . ?
N6 C24 C29 C28 178.2(3) . . . . ?
N7 C33 C34 C35 176.5(3) . . . . ?
C38 C33 C34 C35 -3.5(5) . . . . ?
C33 C34 C35 C36 -2.6(5) . . . . ?
C33 C34 C35 B3 177.4(3) . . . . ?
O5 B3 C35 C34 0.4(5) . . . . ?
O6 B3 C35 C34 -177.9(3) . . . . ?
O5 B3 C35 C36 -179.6(3) . . . . ?
O6 B3 C35 C36 2.2(6) . . . . ?
C34 C35 C36 C37 6.7(5) . . . . ?
B3 C35 C36 C37 -173.4(3) . . . . ?
C34 C35 C36 N8 -174.0(3) . . . . ?
B3 C35 C36 N8 5.9(5) . . . . ?
C35 C36 C37 C38 -4.6(5) . . . . ?
N8 C36 C37 C38 176.1(3) . . . . ?
C36 C37 C38 C33 -1.8(5) . . . . ?
N7 C33 C38 C37 -174.2(3) . . . . ?
C34 C33 C38 C37 5.8(5) . . . . ?
C44 C39 C40 C41 -0.3(6) . . . . ?
N9 C39 C40 C41 177.7(3) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C40 C41 C42 C43 0.5(6) . . . . ?
C40 C41 C42 C45 -179.1(4) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C45 C42 C43 C44 179.9(4) . . . . ?
C40 C39 C44 C43 1.1(6) . . . . ?
N9 C39 C44 C43 -176.8(3) . . . . ?
C42 C43 C44 C39 -1.1(6) . . . . ?
N10 C48 C49 C50 -175.6(3) . . . . ?
C53 C48 C49 C50 4.3(5) . . . . ?
C48 C49 C50 C51 -1.0(5) . . . . ?
C48 C49 C50 B4 -178.2(3) . . . . ?
O7 B4 C50 C49 6.9(5) . . . . ?
O8 B4 C50 C49 -176.3(3) . . . . ?
O7 B4 C50 C51 -170.2(3) . . . . ?
O8 B4 C50 C51 6.7(6) . . . . ?
C49 C50 C51 C52 -2.9(5) . . . . ?
B4 C50 C51 C52 174.2(3) . . . . ?
C49 C50 C51 N11 176.5(3) . . . . ?
B4 C50 C51 N11 -6.4(5) . . . . ?
N11 C51 C52 C53 -175.8(3) . . . . ?
C50 C51 C52 C53 3.5(5) . . . . ?
C51 C52 C53 C48 -0.1(6) . . . . ?
N10 C48 C53 C52 176.2(4) . . . . ?
C49 C48 C53 C52 -3.7(5) . . . . ?
C59 C54 C55 C56 3.3(5) . . . . ?
N12 C54 C55 C56 179.7(3) . . . . ?
C54 C55 C56 C57 -1.8(6) . . . . ?
C55 C56 C57 C58 -1.3(6) . . . . ?
C55 C56 C57 C60 178.8(4) . . . . ?
C56 C57 C58 C59 3.0(6) . . . . ?
C60 C57 C58 C59 -177.2(4) . . . . ?
C57 C58 C59 C54 -1.5(6) . . . . ?
C55 C54 C59 C58 -1.8(6) . . . . ?
N12 C54 C59 C58 -177.8(4) . . . . ?
C8 C3 N1 C2 171.6(3) . . . . ?
C4 C3 N1 C2 -8.5(5) . . . . ?
C8 C3 N1 C1 5.5(5) . . . . ?
C4 C3 N1 C1 -174.6(3) . . . . ?
C7 C6 N2 N3 15.9(5) . . . . ?
C5 C6 N2 N3 -163.9(3) . . . . ?
C6 N2 N3 C9 -179.0(3) . . . . ?
C14 C9 N3 N2 26.0(5) . . . . ?
C10 C9 N3 N2 -154.9(3) . . . . ?
C23 C18 N4 C17 -175.7(3) . . . . ?
C19 C18 N4 C17 6.3(6) . . . . ?
C23 C18 N4 C16 -5.7(6) . . . . ?
C19 C18 N4 C16 176.3(4) . . . . ?
C22 C21 N5 N6 22.2(5) . . . . ?
C20 C21 N5 N6 -158.5(3) . . . . ?
C21 N5 N6 C24 -179.2(3) . . . . ?
C25 C24 N6 N5 -153.4(3) . . . . ?
C29 C24 N6 N5 28.9(5) . . . . ?
C34 C33 N7 C32 -9.1(5) . . . . ?
C38 C33 N7 C32 170.9(3) . . . . ?
C34 C33 N7 C31 -178.6(3) . . . . ?
C38 C33 N7 C31 1.4(5) . . . . ?
C37 C36 N8 N9 -22.2(5) . . . . ?
C35 C36 N8 N9 158.5(3) . . . . ?
C36 N8 N9 C39 177.6(3) . . . . ?
C44 C39 N9 N8 -24.9(5) . . . . ?
C40 C39 N9 N8 157.2(3) . . . . ?
C53 C48 N10 C47 163.1(4) . . . . ?
C49 C48 N10 C47 -17.0(6) . . . . ?
C53 C48 N10 C46 0.1(6) . . . . ?
C49 C48 N10 C46 180.0(3) . . . . ?
C52 C51 N11 N12 -6.8(5) . . . . ?
C50 C51 N11 N12 173.9(3) . . . . ?
C51 N11 N12 C54 175.6(3) . . . . ?
C59 C54 N12 N11 -26.6(5) . . . . ?
C55 C54 N12 N11 157.2(3) . . . . ?
