#------------------------------------------------------------------------------
#$Date: 2025-11-28 22:56:13 +0100 (Fri 28 de Nov de 2025) $
#$Revision: 303477 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/08/7160891.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_7160891
loop_
_publ_author_name
'Gapare, Rosinah Liandrah'
'Diaz-Rodriguez, Roberto M'
'Williams, Victoria A.'
'Atwood, Mark'
'Cotnam, Michael J.'
'Hilborn, James W.'
'Johnson, Erin R.'
'Robertson, Katherine N.'
'Thompson, Alison'
_publ_section_title
;
 Reactivity of an aza-dipyrrin and an aza-BODIPY motif bearing two
 2-pyridyl units: an emissive NNN binding pocket.
;
_journal_issue                   45
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10391
_journal_page_last               10397
_journal_paper_doi               10.1039/d5ob01628b
_journal_volume                  23
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
2(C32 H26 B F2 N5 O), 0.5(C H2 Cl2), 0.5(C2 H6 O)
;
_chemical_formula_sum            'C65.5 H56 B2 Cl F4 N10 O2.5'
_chemical_formula_weight         1156.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.431(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9104(5)
_cell_length_b                   12.0992(5)
_cell_length_c                   23.9514(11)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3963
_cell_measurement_theta_min      2.3619
_cell_volume                     2840.9(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            125139
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.077
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       'rod (uncut)'
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 3257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         10261
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0571
_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)+(0.0326P)²+1.8422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                8560
_reflns_number_total             10261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01628b2.cif
_cod_data_source_block           cmpd8b_AT038B
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C65.50 H56 B2 Cl F4 N10 O2.50'
_cod_database_code               7160891
_shelx_shelxl_version_number     2019/3
_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_min   0.961
_shelx_estimated_absorpt_t_max   0.998
_diffrn_source_source            'microfocus sealed tube'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.7324(6) 0.3639(4) 0.4776(2) 0.0252(12) Uani 1 1 d . . . . .
B2 B 0.2625(6) 0.5766(4) 0.0372(2) 0.0254(12) Uani 1 1 d . . . . .
F1 F 0.6562(3) 0.3087(2) 0.43303(11) 0.0316(7) Uani 1 1 d . . . . .
F2 F 0.8286(3) 0.4294(2) 0.45626(11) 0.0322(7) Uani 1 1 d . . . . .
F3 F 0.2214(3) 0.5284(2) 0.08415(11) 0.0341(7) Uani 1 1 d . . . . .
F4 F 0.3752(3) 0.6441(2) 0.05417(12) 0.0356(7) Uani 1 1 d . . . . .
O1 O 0.4480(3) 0.4731(3) 0.43798(14) 0.0327(8) Uani 1 1 d . . . . .
O2 O -0.0083(3) 0.6806(3) 0.06975(13) 0.0308(8) Uani 1 1 d . . . . .
N1 N 0.6404(4) 0.4404(3) 0.50800(16) 0.0247(9) Uani 1 1 d . . . . .
N2 N 0.7085(4) 0.3703(3) 0.59779(16) 0.0246(9) Uani 1 1 d D . . . .
H2N H 0.699(5) 0.366(4) 0.6355(12) 0.037 Uiso 1 1 d D U . . .
N3 N 0.7982(4) 0.2804(3) 0.52197(16) 0.0221(9) Uani 1 1 d . . . . .
N4 N 0.5963(5) 0.4911(4) 0.67786(17) 0.0378(11) Uani 1 1 d . . . . .
N5 N 0.7861(5) 0.2502(4) 0.69758(18) 0.0418(11) Uani 1 1 d . . . . .
N6 N 0.1470(4) 0.6462(3) 0.00449(16) 0.0240(9) Uani 1 1 d . . . . .
N7 N 0.1569(4) 0.5677(3) -0.08291(17) 0.0241(9) Uani 1 1 d D . . . .
H7N H 0.128(5) 0.565(4) -0.1209(12) 0.036 Uiso 1 1 d D U . . .
N8 N 0.2987(4) 0.4864(3) -0.00437(16) 0.0239(9) Uani 1 1 d . . . . .
N9 N 0.0007(4) 0.6893(4) -0.16768(17) 0.0359(10) Uani 1 1 d . . . . .
N10 N 0.1681(5) 0.4371(4) -0.17869(18) 0.0415(11) Uani 1 1 d . . . . .
C1 C 0.5396(5) 0.5224(4) 0.4808(2) 0.0271(11) Uani 1 1 d . . . . .
C2 C 0.4773(5) 0.5645(4) 0.5302(2) 0.0303(12) Uani 1 1 d . . . . .
H2 H 0.404754 0.616481 0.527202 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5360(5) 0.5200(4) 0.5790(2) 0.0272(11) Uani 1 1 d . . . . .
C4 C 0.6350(5) 0.4396(4) 0.56287(19) 0.0252(10) Uani 1 1 d . . . . .
C5 C 0.7838(5) 0.2861(4) 0.5784(2) 0.0256(11) Uani 1 1 d . . . . .
C6 C 0.8479(5) 0.1980(4) 0.60831(19) 0.0247(10) Uani 1 1 d . . . . .
C7 C 0.9020(5) 0.1339(4) 0.56752(19) 0.0272(11) Uani 1 1 d . . . . .
H7 H 0.951309 0.066843 0.574939 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8727(5) 0.1832(4) 0.5156(2) 0.0258(10) Uani 1 1 d . . . . .
C9 C 0.6055(5) 0.6170(4) 0.4523(2) 0.0277(11) Uani 1 1 d . . . . .
C10 C 0.5314(5) 0.6657(4) 0.4043(2) 0.0353(12) Uani 1 1 d . . . . .
H10 H 0.444255 0.637834 0.388868 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5873(6) 0.7550(4) 0.3797(2) 0.0404(14) Uani 1 1 d . . . . .
H11 H 0.537764 0.787924 0.346914 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7132(6) 0.7972(4) 0.4017(2) 0.0390(13) Uani 1 1 d . . . . .
H12 H 0.750038 0.858485 0.384246 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7846(6) 0.7498(4) 0.4491(2) 0.0382(13) Uani 1 1 d . . . . .
H13 H 0.870786 0.779022 0.464884 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7313(5) 0.6587(4) 0.4744(2) 0.0323(12) Uani 1 1 d . . . . .
H14 H 0.781997 0.625529 0.506778 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5078(5) 0.5372(4) 0.6369(2) 0.0282(11) Uani 1 1 d . . . . .
C16 C 0.3960(5) 0.5965(4) 0.6475(2) 0.0350(12) Uani 1 1 d . . . . .
H16 H 0.335542 0.628263 0.617348 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3730(6) 0.6092(5) 0.7024(2) 0.0479(15) Uani 1 1 d . . . . .
H17 H 0.297614 0.651287 0.710861 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4616(6) 0.5594(5) 0.7452(2) 0.0496(16) Uani 1 1 d . . . . .
H18 H 0.447037 0.564265 0.783491 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5709(7) 0.5031(5) 0.7306(2) 0.0510(16) Uani 1 1 d . . . . .
H19 H 0.632746 0.470311 0.759999 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8507(5) 0.1771(4) 0.6684(2) 0.0309(11) Uani 1 1 d . . . . .
C21 C 0.9176(6) 0.0855(5) 0.6945(2) 0.0435(14) Uani 1 1 d . . . . .
H21 H 0.961997 0.034393 0.673226 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9190(7) 0.0697(5) 0.7514(2) 0.0539(17) Uani 1 1 d . . . . .
H22 H 0.965348 0.008046 0.769852 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8527(8) 0.1439(6) 0.7813(3) 0.0615(19) Uani 1 1 d . . . . .
H23 H 0.851890 0.134516 0.820650 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7875(7) 0.2320(6) 0.7528(2) 0.0586(18) Uani 1 1 d . . . . .
H24 H 0.740862 0.282856 0.773379 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9148(5) 0.1456(4) 0.4629(2) 0.0260(10) Uani 1 1 d . . . . .
C26 C 0.9321(5) 0.0328(4) 0.4553(2) 0.0336(12) Uani 1 1 d . . . . .
H26 H 0.906650 -0.017393 0.482430 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9852(5) -0.0082(4) 0.4092(2) 0.0369(13) Uani 1 1 d . . . . .
H27 H 0.998720 -0.085517 0.405780 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0182(6) 0.0620(5) 0.3686(2) 0.0413(14) Uani 1 1 d . . . . .
H28 H 1.054409 0.033815 0.336903 0.050 Uiso 1 1 calc R U . . .
C29 C 0.9988(5) 0.1735(4) 0.3740(2) 0.0363(12) Uani 1 1 d . . . . .
H29 H 1.019894 0.222271 0.345432 0.044 Uiso 1 1 calc R U . . .
C30 C 0.9483(5) 0.2164(4) 0.4211(2) 0.0320(12) Uani 1 1 d . . . . .
H30 H 0.936806 0.293872 0.424602 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3652(6) 0.3868(5) 0.4549(2) 0.0422(14) Uani 1 1 d . . . . .
H31A H 0.292808 0.417479 0.474749 0.051 Uiso 1 1 calc R U . . .
H31B H 0.421118 0.334706 0.480451 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3033(7) 0.3287(6) 0.4013(3) 0.0615(19) Uani 1 1 d . . . . .
H32A H 0.241177 0.379253 0.378137 0.092 Uiso 1 1 calc R U . . .
H32B H 0.252690 0.263538 0.410855 0.092 Uiso 1 1 calc R U . . .
H32C H 0.376040 0.305744 0.380117 0.092 Uiso 1 1 calc R U . . .
C33 C 0.0614(5) 0.7293(4) 0.0286(2) 0.0280(11) Uani 1 1 d . . . . .
C34 C -0.0306(5) 0.7696(4) -0.0230(2) 0.0280(11) Uani 1 1 d . . . . .
H34 H -0.100226 0.823379 -0.022274 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0024(5) 0.7206(4) -0.0696(2) 0.0266(11) Uani 1 1 d . . . . .
C36 C 0.1070(5) 0.6412(4) -0.05071(19) 0.0238(10) Uani 1 1 d . . . . .
C37 C 0.2483(5) 0.4866(4) -0.06033(19) 0.0243(10) Uani 1 1 d . . . . .
C38 C 0.2938(5) 0.3969(4) -0.0882(2) 0.0268(11) Uani 1 1 d . . . . .
C39 C 0.3779(5) 0.3376(4) -0.0461(2) 0.0303(12) Uani 1 1 d . . . . .
H39 H 0.425351 0.271254 -0.051795 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3802(5) 0.3921(4) 0.0051(2) 0.0257(11) Uani 1 1 d . . . . .
C41 C 0.1444(5) 0.8242(4) 0.0573(2) 0.0265(11) Uani 1 1 d . . . . .
C42 C 0.1061(5) 0.8716(4) 0.1056(2) 0.0340(12) Uani 1 1 d . . . . .
H42 H 0.031457 0.841912 0.121462 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1770(6) 0.9624(4) 0.1306(2) 0.0398(13) Uani 1 1 d . . . . .
H43 H 0.151415 0.993745 0.163887 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2837(6) 1.0070(5) 0.1076(2) 0.0416(14) Uani 1 1 d . . . . .
H44 H 0.331490 1.069245 0.124662 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3212(5) 0.9604(4) 0.0592(2) 0.0375(13) Uani 1 1 d . . . . .
H45 H 0.394591 0.991067 0.042859 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2522(5) 0.8700(4) 0.0348(2) 0.0326(12) Uani 1 1 d . . . . .
H46 H 0.279193 0.838318 0.001852 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0648(5) 0.7371(4) -0.1288(2) 0.0273(11) Uani 1 1 d . . . . .
C48 C -0.1846(5) 0.7969(4) -0.1423(2) 0.0356(12) Uani 1 1 d . . . . .
H48 H -0.227870 0.829983 -0.113655 0.043 Uiso 1 1 calc R U . . .
C49 C -0.2390(6) 0.8070(5) -0.1982(2) 0.0466(15) Uani 1 1 d . . . . .
H49 H -0.320775 0.847653 -0.208747 0.056 Uiso 1 1 calc R U . . .
C50 C -0.1739(7) 0.7577(5) -0.2390(3) 0.0518(16) Uani 1 1 d . . . . .
H50 H -0.210827 0.762401 -0.277861 0.062 Uiso 1 1 calc R U . . .
C51 C -0.0542(6) 0.7017(5) -0.2218(2) 0.0509(16) Uani 1 1 d . . . . .
H51 H -0.007887 0.670097 -0.249936 0.061 Uiso 1 1 calc R U . . .
C52 C 0.2592(5) 0.3706(4) -0.1480(2) 0.0341(12) Uani 1 1 d . . . . .
C53 C 0.3178(8) 0.2814(5) -0.1727(3) 0.0581(18) Uani 1 1 d . . . . .
H53 H 0.385845 0.237570 -0.151031 0.070 Uiso 1 1 calc R U . . .
C54 C 0.2764(9) 0.2580(6) -0.2283(3) 0.072(2) Uani 1 1 d . . . . .
H54 H 0.316056 0.197711 -0.245386 0.086 Uiso 1 1 calc R U . . .
C55 C 0.1777(8) 0.3209(6) -0.2596(3) 0.0613(19) Uani 1 1 d . . . . .
H55 H 0.144675 0.303535 -0.297889 0.074 Uiso 1 1 calc R U . . .
C56 C 0.1294(7) 0.4094(6) -0.2335(3) 0.0592(18) Uani 1 1 d . . . . .
H56 H 0.063602 0.454983 -0.255276 0.071 Uiso 1 1 calc R U . . .
C57 C 0.4605(5) 0.3581(4) 0.0588(2) 0.0293(11) Uani 1 1 d . . . . .
C58 C 0.4921(5) 0.2460(4) 0.0661(2) 0.0379(13) Uani 1 1 d . . . . .
H58 H 0.456444 0.194594 0.037742 0.045 Uiso 1 1 calc R U . . .
C59 C 0.5741(6) 0.2090(5) 0.1138(3) 0.0463(15) Uani 1 1 d . . . . .
H59 H 0.594647 0.132417 0.117841 0.056 Uiso 1 1 calc R U . . .
C60 C 0.6266(6) 0.2811(5) 0.1557(3) 0.0482(16) Uani 1 1 d . . . . .
H60 H 0.683320 0.255025 0.188467 0.058 Uiso 1 1 calc R U . . .
C61 C 0.5955(6) 0.3931(5) 0.1494(2) 0.0440(14) Uani 1 1 d . . . . .
H61 H 0.630409 0.444069 0.178132 0.053 Uiso 1 1 calc R U . . .
C62 C 0.5136(5) 0.4299(5) 0.1013(2) 0.0373(13) Uani 1 1 d . . . . .
H62 H 0.493382 0.506505 0.097256 0.045 Uiso 1 1 calc R U . . .
C63 C -0.1046(6) 0.5948(5) 0.0492(2) 0.0393(13) Uani 1 1 d . . . . .
H63A H -0.066268 0.546738 0.021928 0.047 Uiso 1 1 calc R U . . .
H63B H -0.190559 0.627739 0.030059 0.047 Uiso 1 1 calc R U . . .
C64 C -0.1304(7) 0.5291(6) 0.0999(3) 0.0572(18) Uani 1 1 d . . . . .
H64A H -0.048568 0.486574 0.114455 0.086 Uiso 1 1 calc R U . . .
H64B H -0.206895 0.478353 0.089113 0.086 Uiso 1 1 calc R U . . .
H64C H -0.152627 0.579480 0.129302 0.086 Uiso 1 1 calc R U . . .
C65 C 0.6423(19) 0.4624(16) 0.3268(6) 0.072(4) Uani 0.5 1 d D U P A 1
H65A H 0.677618 0.524823 0.351414 0.087 Uiso 0.5 1 calc R U P A 1
H65B H 0.612016 0.404170 0.351259 0.087 Uiso 0.5 1 calc R U P A 1
Cl1 Cl 0.5014(4) 0.5079(3) 0.28005(14) 0.0627(9) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.7746(4) 0.4101(4) 0.29436(18) 0.0662(11) Uani 0.5 1 d D . P A 1
C66 C 0.7238(16) 0.4819(13) 0.3096(6) 0.059(3) Uani 0.5 1 d D U P B 2
H66A H 0.748325 0.510500 0.273703 0.071 Uiso 0.5 1 calc R U P B 2
H66B H 0.740146 0.541017 0.338407 0.071 Uiso 0.5 1 calc R U P B 2
C67 C 0.5678(17) 0.4455(15) 0.3012(8) 0.073(4) Uani 0.5 1 d D U P B 2
H67A H 0.550156 0.394044 0.269387 0.109 Uiso 0.5 1 calc R U P B 2
H67B H 0.509667 0.510845 0.293546 0.109 Uiso 0.5 1 calc R U P B 2
H67C H 0.547541 0.409070 0.335603 0.109 Uiso 0.5 1 calc R U P B 2
O3 O 0.8026(17) 0.3887(12) 0.3272(6) 0.104(5) Uani 0.5 1 d D . P B 2
H3O H 0.80(2) 0.347(15) 0.356(6) 0.156 Uiso 0.5 1 d D U P C 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F1 B1 F2 108.4(4) . . ?
F1 B1 N3 110.1(4) . . ?
F2 B1 N3 112.5(4) . . ?
F1 B1 N1 110.9(4) . . ?
F2 B1 N1 108.2(4) . . ?
N3 B1 N1 106.6(4) . . ?
F3 B2 F4 109.3(4) . . ?
F3 B2 N6 111.1(4) . . ?
F4 B2 N6 109.4(4) . . ?
F3 B2 N8 110.4(4) . . ?
F4 B2 N8 110.3(4) . . ?
N6 B2 N8 106.3(4) . . ?
C1 O1 C31 116.3(4) . . ?
C33 O2 C63 115.3(4) . . ?
C4 N1 C1 108.5(4) . . ?
C4 N1 B1 125.0(4) . . ?
C1 N1 B1 126.5(4) . . ?
C4 N2 C5 121.9(4) . . ?
C4 N2 H2N 122(3) . . ?
C5 N2 H2N 115(3) . . ?
C5 N3 C8 106.2(4) . . ?
C5 N3 B1 123.3(4) . . ?
C8 N3 B1 130.4(4) . . ?
C19 N4 C15 117.1(5) . . ?
C24 N5 C20 117.9(5) . . ?
C36 N6 C33 108.3(4) . . ?
C36 N6 B2 125.1(4) . . ?
C33 N6 B2 126.6(4) . . ?
C36 N7 C37 121.8(4) . . ?
C36 N7 H7N 121(3) . . ?
C37 N7 H7N 117(3) . . ?
C37 N8 C40 106.3(4) . . ?
C37 N8 B2 123.0(4) . . ?
C40 N8 B2 130.7(4) . . ?
C51 N9 C47 117.0(4) . . ?
C52 N10 C56 117.0(5) . . ?
O1 C1 N1 111.0(4) . . ?
O1 C1 C2 115.1(4) . . ?
N1 C1 C2 102.1(4) . . ?
O1 C1 C9 105.4(4) . . ?
N1 C1 C9 113.1(4) . . ?
C2 C1 C9 110.5(4) . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 H2 124.0 . . ?
C1 C2 H2 124.0 . . ?
C2 C3 C15 130.4(5) . . ?
C2 C3 C4 105.0(4) . . ?
C15 C3 C4 124.5(4) . . ?
N1 C4 N2 122.2(4) . . ?
N1 C4 C3 112.4(4) . . ?
N2 C4 C3 125.4(4) . . ?
N3 C5 N2 120.3(4) . . ?
N3 C5 C6 111.3(4) . . ?
N2 C5 C6 128.4(4) . . ?
C5 C6 C7 104.8(4) . . ?
C5 C6 C20 125.8(4) . . ?
C7 C6 C20 129.3(4) . . ?
C8 C7 C6 109.7(4) . . ?
C8 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
C7 C8 N3 108.0(4) . . ?
C7 C8 C25 126.8(4) . . ?
N3 C8 C25 125.1(4) . . ?
C14 C9 C10 119.8(5) . . ?
C14 C9 C1 121.7(4) . . ?
C10 C9 C1 118.4(4) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.2(5) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N4 C15 C16 122.8(5) . . ?
N4 C15 C3 116.0(4) . . ?
C16 C15 C3 121.2(4) . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 117.8(5) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
N4 C19 C18 124.4(5) . . ?
N4 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N5 C20 C21 121.4(5) . . ?
N5 C20 C6 117.2(4) . . ?
C21 C20 C6 121.4(5) . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 118.2(6) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N5 C24 C23 123.7(6) . . ?
N5 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C26 C25 C30 117.5(5) . . ?
C26 C25 C8 118.4(4) . . ?
C30 C25 C8 123.9(4) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.2(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
O1 C31 C32 106.2(4) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 N6 110.8(4) . . ?
O2 C33 C34 114.1(4) . . ?
N6 C33 C34 102.3(4) . . ?
O2 C33 C41 106.7(4) . . ?
N6 C33 C41 112.7(4) . . ?
C34 C33 C41 110.5(4) . . ?
C35 C34 C33 111.6(4) . . ?
C35 C34 H34 124.2 . . ?
C33 C34 H34 124.2 . . ?
C34 C35 C36 105.6(4) . . ?
C34 C35 C47 129.5(4) . . ?
C36 C35 C47 124.9(4) . . ?
N7 C36 N6 122.1(4) . . ?
N7 C36 C35 125.7(4) . . ?
N6 C36 C35 112.2(4) . . ?
N8 C37 C38 112.0(4) . . ?
N8 C37 N7 120.6(4) . . ?
C38 C37 N7 127.3(4) . . ?
C37 C38 C39 104.8(4) . . ?
C37 C38 C52 126.7(4) . . ?
C39 C38 C52 128.5(4) . . ?
C40 C39 C38 108.7(4) . . ?
C40 C39 H39 125.6 . . ?
C38 C39 H39 125.6 . . ?
C39 C40 N8 108.1(4) . . ?
C39 C40 C57 125.2(4) . . ?
N8 C40 C57 126.7(4) . . ?
C46 C41 C42 118.7(5) . . ?
C46 C41 C33 121.6(4) . . ?
C42 C41 C33 119.5(4) . . ?
C41 C42 C43 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 121.2(5) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
N9 C47 C48 123.2(5) . . ?
N9 C47 C35 115.5(4) . . ?
C48 C47 C35 121.3(4) . . ?
C49 C48 C47 118.3(5) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C48 C49 C50 119.6(5) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 118.1(5) . . ?
C51 C50 H50 120.9 . . ?
C49 C50 H50 120.9 . . ?
N9 C51 C50 123.8(5) . . ?
N9 C51 H51 118.1 . . ?
C50 C51 H51 118.1 . . ?
N10 C52 C53 121.2(5) . . ?
N10 C52 C38 116.7(4) . . ?
C53 C52 C38 122.1(5) . . ?
C54 C53 C52 119.2(6) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 117.0(6) . . ?
C56 C55 H55 121.5 . . ?
C54 C55 H55 121.5 . . ?
N10 C56 C55 124.9(7) . . ?
N10 C56 H56 117.6 . . ?
C55 C56 H56 117.6 . . ?
C62 C57 C58 117.7(5) . . ?
C62 C57 C40 124.5(4) . . ?
C58 C57 C40 117.7(5) . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C58 120.9(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 119.1(5) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 119.8(6) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C57 C62 C61 121.7(5) . . ?
C57 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
O2 C63 C64 106.6(4) . . ?
O2 C63 H63A 110.4 . . ?
C64 C63 H63A 110.4 . . ?
O2 C63 H63B 110.4 . . ?
C64 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl2 C65 Cl1 114.4(9) . . ?
Cl2 C65 H65A 108.7 . . ?
Cl1 C65 H65A 108.7 . . ?
Cl2 C65 H65B 108.7 . . ?
Cl1 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
O3 C66 C67 107.6(14) . . ?
O3 C66 H66A 110.2 . . ?
C67 C66 H66A 110.2 . . ?
O3 C66 H66B 110.2 . . ?
C67 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 O3 H3O 128(10) . . ?
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 F1 1.385(6) . ?
B1 F2 1.394(6) . ?
B1 N3 1.539(6) . ?
B1 N1 1.553(6) . ?
B2 F3 1.380(6) . ?
B2 F4 1.396(6) . ?
B2 N6 1.540(7) . ?
B2 N8 1.555(6) . ?
O1 C1 1.400(6) . ?
O1 C31 1.423(6) . ?
O2 C33 1.412(6) . ?
O2 C63 1.447(6) . ?
N1 C4 1.323(6) . ?
N1 C1 1.488(6) . ?
N2 C4 1.325(6) . ?
N2 C5 1.383(6) . ?
N2 H2N 0.92(3) . ?
N3 C5 1.380(6) . ?
N3 C8 1.409(6) . ?
N4 C19 1.331(7) . ?
N4 C15 1.338(6) . ?
N5 C24 1.338(7) . ?
N5 C20 1.347(7) . ?
N6 C36 1.325(6) . ?
N6 C33 1.486(6) . ?
N7 C36 1.319(6) . ?
N7 C37 1.390(6) . ?
N7 H7N 0.91(3) . ?
N8 C37 1.360(6) . ?
N8 C40 1.397(6) . ?
N9 C51 1.339(7) . ?
N9 C47 1.342(6) . ?
N10 C52 1.344(7) . ?
N10 C56 1.354(7) . ?
C1 C2 1.501(6) . ?
C1 C9 1.528(7) . ?
C2 C3 1.339(7) . ?
C2 H2 0.9500 . ?
C3 C15 1.470(7) . ?
C3 C4 1.473(7) . ?
C5 C6 1.386(6) . ?
C6 C7 1.413(7) . ?
C6 C20 1.457(7) . ?
C7 C8 1.372(6) . ?
C7 H7 0.9500 . ?
C8 C25 1.459(7) . ?
C9 C14 1.376(7) . ?
C9 C10 1.400(7) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.374(7) . ?
C16 C17 1.376(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.392(7) . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 C30 1.394(7) . ?
C26 C27 1.382(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.512(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.505(7) . ?
C33 C41 1.518(7) . ?
C34 C35 1.331(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.469(6) . ?
C35 C47 1.474(7) . ?
C37 C38 1.384(6) . ?
C38 C39 1.406(7) . ?
C38 C52 1.459(7) . ?
C39 C40 1.390(7) . ?
C39 H39 0.9500 . ?
C40 C57 1.469(7) . ?
C41 C46 1.382(7) . ?
C41 C42 1.391(7) . ?
C42 C43 1.392(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C48 C49 1.373(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.398(7) . ?
C53 C54 1.363(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.362(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.382(7) . ?
C57 C58 1.397(7) . ?
C58 C59 1.377(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.507(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Cl2 1.738(16) . ?
C65 Cl1 1.746(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O3 1.401(19) . ?
C66 C67 1.592(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O3 H3O 0.86(3) . ?
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
_geom_hbond_publ_flag
N2 H2N N4 0.92(3) 2.16(5) 2.770(6) 123(4) . yes
N2 H2N N5 0.92(3) 2.13(4) 2.807(6) 129(4) . yes
N7 H7N N9 0.91(3) 2.16(4) 2.785(6) 125(4) . yes
N7 H7N N10 0.91(3) 2.16(4) 2.801(6) 127(4) . yes
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
F1 B1 N1 C4 127.0(5) . . . . ?
F2 B1 N1 C4 -114.2(5) . . . . ?
N3 B1 N1 C4 7.1(6) . . . . ?
F1 B1 N1 C1 -49.9(6) . . . . ?
F2 B1 N1 C1 68.9(6) . . . . ?
N3 B1 N1 C1 -169.8(4) . . . . ?
F1 B1 N3 C5 -126.5(4) . . . . ?
F2 B1 N3 C5 112.4(5) . . . . ?
N1 B1 N3 C5 -6.1(6) . . . . ?
F1 B1 N3 C8 48.5(6) . . . . ?
F2 B1 N3 C8 -72.6(6) . . . . ?
N1 B1 N3 C8 168.9(4) . . . . ?
F3 B2 N6 C36 -131.5(4) . . . . ?
F4 B2 N6 C36 107.8(5) . . . . ?
N8 B2 N6 C36 -11.3(6) . . . . ?
F3 B2 N6 C33 48.3(6) . . . . ?
F4 B2 N6 C33 -72.4(6) . . . . ?
N8 B2 N6 C33 168.5(4) . . . . ?
F3 B2 N8 C37 129.9(4) . . . . ?
F4 B2 N8 C37 -109.2(5) . . . . ?
N6 B2 N8 C37 9.3(6) . . . . ?
F3 B2 N8 C40 -48.5(6) . . . . ?
F4 B2 N8 C40 72.5(6) . . . . ?
N6 B2 N8 C40 -169.1(4) . . . . ?
C31 O1 C1 N1 61.8(5) . . . . ?
C31 O1 C1 C2 -53.5(6) . . . . ?
C31 O1 C1 C9 -175.4(4) . . . . ?
C4 N1 C1 O1 -124.0(4) . . . . ?
B1 N1 C1 O1 53.4(6) . . . . ?
C4 N1 C1 C2 -0.9(5) . . . . ?
B1 N1 C1 C2 176.5(4) . . . . ?
C4 N1 C1 C9 117.8(4) . . . . ?
B1 N1 C1 C9 -64.8(6) . . . . ?
O1 C1 C2 C3 123.4(5) . . . . ?
N1 C1 C2 C3 3.1(5) . . . . ?
C9 C1 C2 C3 -117.5(5) . . . . ?
C1 C2 C3 C15 -180.0(5) . . . . ?
C1 C2 C3 C4 -3.8(6) . . . . ?
C1 N1 C4 N2 176.4(4) . . . . ?
B1 N1 C4 N2 -1.0(7) . . . . ?
C1 N1 C4 C3 -1.3(5) . . . . ?
B1 N1 C4 C3 -178.8(4) . . . . ?
C5 N2 C4 N1 -7.4(7) . . . . ?
C5 N2 C4 C3 170.1(4) . . . . ?
C2 C3 C4 N1 3.3(6) . . . . ?
C15 C3 C4 N1 179.8(4) . . . . ?
C2 C3 C4 N2 -174.4(5) . . . . ?
C15 C3 C4 N2 2.1(8) . . . . ?
C8 N3 C5 N2 -176.7(4) . . . . ?
B1 N3 C5 N2 -0.6(7) . . . . ?
C8 N3 C5 C6 1.1(5) . . . . ?
B1 N3 C5 C6 177.1(4) . . . . ?
C4 N2 C5 N3 8.2(7) . . . . ?
C4 N2 C5 C6 -169.2(5) . . . . ?
N3 C5 C6 C7 -1.2(5) . . . . ?
N2 C5 C6 C7 176.3(5) . . . . ?
N3 C5 C6 C20 -178.8(4) . . . . ?
N2 C5 C6 C20 -1.3(8) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C20 C6 C7 C8 178.3(5) . . . . ?
C6 C7 C8 N3 -0.2(5) . . . . ?
C6 C7 C8 C25 177.5(4) . . . . ?
C5 N3 C8 C7 -0.5(5) . . . . ?
B1 N3 C8 C7 -176.2(4) . . . . ?
C5 N3 C8 C25 -178.2(4) . . . . ?
B1 N3 C8 C25 6.1(7) . . . . ?
O1 C1 C9 C14 -156.4(4) . . . . ?
N1 C1 C9 C14 -34.9(6) . . . . ?
C2 C1 C9 C14 78.7(6) . . . . ?
O1 C1 C9 C10 27.1(6) . . . . ?
N1 C1 C9 C10 148.5(4) . . . . ?
C2 C1 C9 C10 -97.8(5) . . . . ?
C14 C9 C10 C11 0.3(7) . . . . ?
C1 C9 C10 C11 176.9(4) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C10 C9 C14 C13 0.4(7) . . . . ?
C1 C9 C14 C13 -176.0(4) . . . . ?
C12 C13 C14 C9 -1.1(8) . . . . ?
C19 N4 C15 C16 1.2(8) . . . . ?
C19 N4 C15 C3 -178.3(5) . . . . ?
C2 C3 C15 N4 -171.7(5) . . . . ?
C4 C3 C15 N4 12.8(7) . . . . ?
C2 C3 C15 C16 8.9(8) . . . . ?
C4 C3 C15 C16 -166.7(5) . . . . ?
N4 C15 C16 C17 -0.2(8) . . . . ?
C3 C15 C16 C17 179.2(5) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C16 C17 C18 C19 2.2(10) . . . . ?
C15 N4 C19 C18 -0.4(9) . . . . ?
C17 C18 C19 N4 -1.3(11) . . . . ?
C24 N5 C20 C21 -0.3(8) . . . . ?
C24 N5 C20 C6 179.8(5) . . . . ?
C5 C6 C20 N5 -0.4(7) . . . . ?
C7 C6 C20 N5 -177.5(5) . . . . ?
C5 C6 C20 C21 179.7(5) . . . . ?
C7 C6 C20 C21 2.7(8) . . . . ?
N5 C20 C21 C22 -0.6(8) . . . . ?
C6 C20 C21 C22 179.3(5) . . . . ?
C20 C21 C22 C23 0.8(10) . . . . ?
C21 C22 C23 C24 -0.3(11) . . . . ?
C20 N5 C24 C23 0.9(10) . . . . ?
C22 C23 C24 N5 -0.6(12) . . . . ?
C7 C8 C25 C26 30.6(7) . . . . ?
N3 C8 C25 C26 -152.2(5) . . . . ?
C7 C8 C25 C30 -144.8(5) . . . . ?
N3 C8 C25 C30 32.5(7) . . . . ?
C30 C25 C26 C27 2.4(8) . . . . ?
C8 C25 C26 C27 -173.2(5) . . . . ?
C25 C26 C27 C28 -2.2(8) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C26 C25 C30 C29 -0.8(7) . . . . ?
C8 C25 C30 C29 174.6(5) . . . . ?
C28 C29 C30 C25 -1.1(8) . . . . ?
C1 O1 C31 C32 -166.0(5) . . . . ?
C63 O2 C33 N6 -63.0(5) . . . . ?
C63 O2 C33 C34 51.7(5) . . . . ?
C63 O2 C33 C41 174.0(4) . . . . ?
C36 N6 C33 O2 121.3(4) . . . . ?
B2 N6 C33 O2 -58.5(6) . . . . ?
C36 N6 C33 C34 -0.7(5) . . . . ?
B2 N6 C33 C34 179.5(4) . . . . ?
C36 N6 C33 C41 -119.3(4) . . . . ?
B2 N6 C33 C41 60.9(6) . . . . ?
O2 C33 C34 C35 -120.8(4) . . . . ?
N6 C33 C34 C35 -1.2(5) . . . . ?
C41 C33 C34 C35 119.1(5) . . . . ?
C33 C34 C35 C36 2.4(5) . . . . ?
C33 C34 C35 C47 -178.5(5) . . . . ?
C37 N7 C36 N6 4.0(7) . . . . ?
C37 N7 C36 C35 -171.8(4) . . . . ?
C33 N6 C36 N7 -174.2(4) . . . . ?
B2 N6 C36 N7 5.6(7) . . . . ?
C33 N6 C36 C35 2.2(5) . . . . ?
B2 N6 C36 C35 -178.0(4) . . . . ?
C34 C35 C36 N7 173.3(5) . . . . ?
C47 C35 C36 N7 -5.8(7) . . . . ?
C34 C35 C36 N6 -2.9(5) . . . . ?
C47 C35 C36 N6 177.9(4) . . . . ?
C40 N8 C37 C38 -0.3(5) . . . . ?
B2 N8 C37 C38 -179.0(4) . . . . ?
C40 N8 C37 N7 176.7(4) . . . . ?
B2 N8 C37 N7 -2.0(6) . . . . ?
C36 N7 C37 N8 -5.7(7) . . . . ?
C36 N7 C37 C38 170.8(5) . . . . ?
N8 C37 C38 C39 0.1(5) . . . . ?
N7 C37 C38 C39 -176.7(4) . . . . ?
N8 C37 C38 C52 179.3(4) . . . . ?
N7 C37 C38 C52 2.5(8) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C52 C38 C39 C40 -179.0(5) . . . . ?
C38 C39 C40 N8 -0.5(5) . . . . ?
C38 C39 C40 C57 -177.7(4) . . . . ?
C37 N8 C40 C39 0.5(5) . . . . ?
B2 N8 C40 C39 179.1(4) . . . . ?
C37 N8 C40 C57 177.7(4) . . . . ?
B2 N8 C40 C57 -3.7(7) . . . . ?
O2 C33 C41 C46 161.8(4) . . . . ?
N6 C33 C41 C46 40.0(6) . . . . ?
C34 C33 C41 C46 -73.7(6) . . . . ?
O2 C33 C41 C42 -22.5(6) . . . . ?
N6 C33 C41 C42 -144.3(4) . . . . ?
C34 C33 C41 C42 102.0(5) . . . . ?
C46 C41 C42 C43 -0.8(7) . . . . ?
C33 C41 C42 C43 -176.6(5) . . . . ?
C41 C42 C43 C44 1.0(8) . . . . ?
C42 C43 C44 C45 -0.4(8) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C44 C45 C46 C41 0.5(8) . . . . ?
C42 C41 C46 C45 0.0(7) . . . . ?
C33 C41 C46 C45 175.8(5) . . . . ?
C51 N9 C47 C48 0.3(8) . . . . ?
C51 N9 C47 C35 179.3(5) . . . . ?
C34 C35 C47 N9 169.1(5) . . . . ?
C36 C35 C47 N9 -12.0(7) . . . . ?
C34 C35 C47 C48 -11.9(8) . . . . ?
C36 C35 C47 C48 167.0(5) . . . . ?
N9 C47 C48 C49 0.4(8) . . . . ?
C35 C47 C48 C49 -178.6(5) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C48 C49 C50 C51 -1.3(10) . . . . ?
C47 N9 C51 C50 -1.6(9) . . . . ?
C49 C50 C51 N9 2.2(10) . . . . ?
C56 N10 C52 C53 4.3(8) . . . . ?
C56 N10 C52 C38 -176.2(5) . . . . ?
C37 C38 C52 N10 -3.8(8) . . . . ?
C39 C38 C52 N10 175.3(5) . . . . ?
C37 C38 C52 C53 175.8(5) . . . . ?
C39 C38 C52 C53 -5.1(8) . . . . ?
N10 C52 C53 C54 -3.6(10) . . . . ?
C38 C52 C53 C54 176.9(6) . . . . ?
C52 C53 C54 C55 -0.3(11) . . . . ?
C53 C54 C55 C56 3.0(11) . . . . ?
C52 N10 C56 C55 -1.3(10) . . . . ?
C54 C55 C56 N10 -2.3(11) . . . . ?
C39 C40 C57 C62 148.9(5) . . . . ?
N8 C40 C57 C62 -27.9(7) . . . . ?
C39 C40 C57 C58 -27.2(7) . . . . ?
N8 C40 C57 C58 156.0(4) . . . . ?
C62 C57 C58 C59 -0.5(7) . . . . ?
C40 C57 C58 C59 175.9(5) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
C58 C59 C60 C61 0.2(9) . . . . ?
C59 C60 C61 C62 -0.5(8) . . . . ?
C58 C57 C62 C61 0.1(7) . . . . ?
C40 C57 C62 C61 -176.0(5) . . . . ?
C60 C61 C62 C57 0.3(8) . . . . ?
C33 O2 C63 C64 161.2(5) . . . . ?
