#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:57:03 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061122.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_7061122
loop_
_publ_author_name
'Polishchuk, Vladyslav'
'Kulinich, Andrii'
'Suikov, Sergey'
'Rusanov, Eduard'
'Shandura, Mykola'
_publ_section_title
;
 ‘Hybrid’ mero-anionic polymethines with a 1,3,2-dioxaborine
 core
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1273
_journal_page_last               1285
_journal_paper_doi               10.1039/D1NJ05104K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C26 H24 B F2 N4 O5, C16 H36 N, H2 O'
_chemical_formula_sum            'C42 H62 B F2 N5 O6'
_chemical_formula_weight         781.77
_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   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.556(4)
_cell_angle_beta                 105.136(4)
_cell_angle_gamma                111.373(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5711(7)
_cell_length_b                   13.4042(8)
_cell_length_c                   14.1491(8)
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.26
_cell_volume                     2117.2(2)
_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-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         1.924
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5347
_reflns_number_total             7767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05104k2.cif
_cod_data_source_block           ind32b
_cod_depositor_comments          'Adding full bibliography for 7061122.cif.'
_cod_database_code               7061122
_shelx_shelxl_version_number     2016/4
_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   0.958
_shelx_estimated_absorpt_t_max   0.983
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
F1 F 0.61162(12) 0.97442(12) 0.99554(10) 0.0365(4) Uani 1 1 d . . . . .
F2 F 0.79947(13) 1.04522(11) 1.10224(10) 0.0403(4) Uani 1 1 d . . . . .
N1 N 1.06010(16) 1.08389(15) 0.63080(13) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.9654(2) 0.7106(2) 1.02978(17) 0.0526(7) Uani 1 1 d . . . . .
N3 N 0.64211(18) 0.61751(16) 1.44791(14) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.76081(18) 0.53747(16) 1.39871(14) 0.0313(5) Uani 1 1 d . . . . .
N5 N 0.30309(18) 0.69125(17) 0.98257(14) 0.0328(5) Uani 1 1 d . . . . .
O1 O 0.76330(15) 0.94799(14) 0.94786(12) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.68882(14) 0.85782(13) 1.07769(11) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.56648(17) 0.72143(16) 1.35266(13) 0.0427(5) Uani 1 1 d . . . . .
O4 O 0.71914(17) 0.51506(16) 1.54546(13) 0.0456(5) Uani 1 1 d . . . . .
O5 O 0.80425(16) 0.55884(14) 1.25321(13) 0.0387(5) Uani 1 1 d . . . . .
O6 O 0.3403(3) 0.7035(3) 0.3983(3) 0.0974(10) Uani 1 1 d D . . . .
B1 B 0.7157(3) 0.9579(2) 1.0312(2) 0.0298(6) Uani 1 1 d . . . . .
C1 C 1.0369(2) 1.14404(18) 0.55499(16) 0.0263(5) Uani 1 1 d . . . . .
C2 C 1.0962(2) 1.17637(18) 0.48486(16) 0.0300(6) Uani 1 1 d . . . . .
H2 H 1.163004 1.159586 0.483523 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0532(2) 1.2348(2) 0.41615(18) 0.0378(6) Uani 1 1 d . . . . .
H3 H 1.091102 1.257709 0.366473 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9569(3) 1.2599(2) 0.41906(19) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.930132 1.300503 0.371923 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8982(2) 1.2266(2) 0.49013(18) 0.0377(6) Uani 1 1 d . . . . .
H5 H 0.832075 1.244229 0.492028 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9383(2) 1.16723(19) 0.55782(16) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.8925(2) 1.1194(2) 0.64130(16) 0.0287(5) Uani 1 1 d . . . . .
C8 C 0.9769(2) 1.06233(19) 0.68177(16) 0.0251(5) Uani 1 1 d . . . . .
C9 C 0.7608(2) 1.0393(2) 0.60134(18) 0.0356(6) Uani 1 1 d . . . . .
H9A H 0.710892 1.078247 0.572077 0.053 Uiso 1 1 calc R U . . .
H9B H 0.734472 1.005883 0.655811 0.053 Uiso 1 1 calc R U . . .
H9C H 0.753359 0.982799 0.550696 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9067(2) 1.2120(2) 0.71874(17) 0.0338(6) Uani 1 1 d . . . . .
H10A H 0.990560 1.263049 0.741692 0.051 Uiso 1 1 calc R U . . .
H10B H 0.882500 1.181653 0.775135 0.051 Uiso 1 1 calc R U . . .
H10C H 0.856144 1.250007 0.688504 0.051 Uiso 1 1 calc R U . . .
C11 C 1.1593(2) 1.04804(19) 0.65175(17) 0.0277(5) Uani 1 1 d . . . . .
H11A H 1.193562 1.055450 0.723618 0.042 Uiso 1 1 calc R U . . .
H11B H 1.220904 1.092679 0.623618 0.042 Uiso 1 1 calc R U . . .
H11C H 1.130096 0.971912 0.622084 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9757(2) 0.99773(19) 0.75439(16) 0.0274(5) Uani 1 1 d . . . . .
H12 H 1.030970 0.963418 0.764081 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9005(2) 0.97707(19) 0.81623(16) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.846457 1.012563 0.809757 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9016(2) 0.9089(2) 0.88454(16) 0.0292(5) Uani 1 1 d . . . . .
H14 H 0.952012 0.870039 0.887862 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8322(2) 0.89253(19) 0.95082(16) 0.0273(5) Uani 1 1 d . . . . .
C16 C 0.8307(2) 0.81838(19) 1.01876(15) 0.0261(5) Uani 1 1 d . . . . .
C17 C 0.7554(2) 0.79964(18) 1.08114(15) 0.0251(5) Uani 1 1 d . . . . .
C18 C 0.9055(2) 0.7586(2) 1.02457(17) 0.0326(6) Uani 1 1 d . . . . .
C19 C 0.7495(2) 0.72179(19) 1.14553(16) 0.0260(5) Uani 1 1 d . . . . .
H19 H 0.788934 0.674131 1.140759 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6889(2) 0.71213(18) 1.21505(16) 0.0251(5) Uani 1 1 d . . . . .
H20 H 0.640202 0.752921 1.209481 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6885(2) 0.65055(18) 1.29332(16) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.6280(2) 0.66662(19) 1.36302(17) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.7081(2) 0.5539(2) 1.46883(18) 0.0316(6) Uani 1 1 d . . . . .
C24 C 0.7540(2) 0.58165(19) 1.30990(17) 0.0275(5) Uani 1 1 d . . . . .
C25 C 0.5935(3) 0.6443(2) 1.52578(19) 0.0437(7) Uani 1 1 d . . . . .
H25A H 0.622696 0.723251 1.542681 0.066 Uiso 1 1 calc R U . . .
H25B H 0.619794 0.613798 1.584894 0.066 Uiso 1 1 calc R U . . .
H25C H 0.505885 0.613574 1.501322 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8364(3) 0.4750(2) 1.4227(2) 0.0478(7) Uani 1 1 d . . . . .
H26A H 0.858131 0.473000 1.494089 0.072 Uiso 1 1 calc R U . . .
H26B H 0.909198 0.509391 1.403239 0.072 Uiso 1 1 calc R U . . .
H26C H 0.792355 0.400846 1.386608 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1757(2) 0.6162(2) 0.92114(19) 0.0418(7) Uani 1 1 d . . . . .
H27A H 0.181195 0.560966 0.875946 0.050 Uiso 1 1 calc R U . . .
H27B H 0.133210 0.577611 0.966830 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1006(2) 0.6699(2) 0.85993(19) 0.0423(7) Uani 1 1 d D . . . .
H28A H 0.130839 0.692504 0.803123 0.051 Uiso 1 1 calc R U . A 1
H28B H 0.109914 0.736072 0.900968 0.051 Uiso 1 1 calc R U . A 1
C29A C -0.0330(3) 0.5963(3) 0.8205(3) 0.0458(13) Uani 0.750(9) 1 d . . P B 1
H29A H -0.064842 0.579538 0.877485 0.055 Uiso 0.750(9) 1 calc R U P B 1
H29B H -0.075913 0.636477 0.780558 0.055 Uiso 0.750(9) 1 calc R U P B 1
C30A C -0.0590(4) 0.4926(4) 0.7587(4) 0.0681(18) Uani 0.750(9) 1 d . . P B 1
H30A H -0.145534 0.450149 0.736324 0.102 Uiso 0.750(9) 1 calc R U P B 1
H30B H -0.029810 0.508131 0.700977 0.102 Uiso 0.750(9) 1 calc R U P B 1
H30C H -0.018723 0.451111 0.798042 0.102 Uiso 0.750(9) 1 calc R U P B 1
C29B C -0.0039(14) 0.5799(11) 0.7836(10) 0.078(6) Uiso 0.250(9) 1 d D . P B 2
H29C H -0.061542 0.609646 0.747443 0.093 Uiso 0.250(9) 1 calc R U P B 2
H29D H 0.026016 0.551339 0.734930 0.093 Uiso 0.250(9) 1 calc R U P B 2
C30B C -0.0657(14) 0.4900(12) 0.8339(12) 0.072(5) Uiso 0.250(9) 1 d D . P B 2
H30D H -0.132417 0.432848 0.784183 0.108 Uiso 0.250(9) 1 calc R U P B 2
H30E H -0.008758 0.460028 0.868891 0.108 Uiso 0.250(9) 1 calc R U P B 2
H30F H -0.096161 0.518232 0.881382 0.108 Uiso 0.250(9) 1 calc R U P B 2
C31 C 0.2963(2) 0.7594(2) 1.06922(18) 0.0332(6) Uani 1 1 d . . . . .
H31A H 0.258688 0.809410 1.041987 0.040 Uiso 1 1 calc R U . . .
H31B H 0.243286 0.710242 1.102888 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4157(2) 0.8260(2) 1.14627(18) 0.0366(6) Uani 1 1 d . . . . .
H32A H 0.469513 0.876671 1.114019 0.044 Uiso 1 1 calc R U . . .
H32B H 0.454052 0.777124 1.175152 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3981(2) 0.8901(2) 1.22837(18) 0.0374(6) Uani 1 1 d . . . . .
H33A H 0.369094 0.945226 1.200594 0.045 Uiso 1 1 calc R U . . .
H33B H 0.336136 0.840387 1.254459 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5134(3) 0.9462(2) 1.3129(2) 0.0482(7) Uani 1 1 d . . . . .
H34A H 0.541210 0.891731 1.341769 0.072 Uiso 1 1 calc R U . . .
H34B H 0.498660 0.986925 1.363849 0.072 Uiso 1 1 calc R U . . .
H34C H 0.574684 0.996141 1.287487 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3736(2) 0.6223(2) 1.01985(19) 0.0373(6) Uani 1 1 d . . . . .
H35A H 0.370010 0.575179 0.962201 0.045 Uiso 1 1 calc R U . . .
H35B H 0.458507 0.670956 1.051027 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3308(3) 0.5514(2) 1.0938(2) 0.0450(7) Uani 1 1 d . . . . .
H36A H 0.243554 0.508638 1.066806 0.054 Uiso 1 1 calc R U . . .
H36B H 0.345259 0.597868 1.156043 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3953(3) 0.4751(2) 1.11587(19) 0.0435(7) Uani 1 1 d . . . . .
H37A H 0.482710 0.517485 1.134968 0.052 Uiso 1 1 calc R U . . .
H37B H 0.373008 0.423143 1.055202 0.052 Uiso 1 1 calc R U . . .
C38 C 0.3646(3) 0.4129(3) 1.1986(2) 0.0600(9) Uani 1 1 d . . . . .
H38A H 0.407797 0.364664 1.210715 0.090 Uiso 1 1 calc R U . . .
H38B H 0.387910 0.464131 1.259168 0.090 Uiso 1 1 calc R U . . .
H38C H 0.278260 0.369834 1.179442 0.090 Uiso 1 1 calc R U . . .
C39 C 0.3660(2) 0.7687(2) 0.92140(18) 0.0354(6) Uani 1 1 d . . . . .
H39A H 0.444431 0.819773 0.965686 0.042 Uiso 1 1 calc R U . . .
H39B H 0.318246 0.811723 0.896242 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3874(3) 0.7176(2) 0.8340(2) 0.0453(7) Uani 1 1 d . . . . .
H40A H 0.450608 0.689534 0.858353 0.054 Uiso 1 1 calc R U . . .
H40B H 0.313100 0.655845 0.796110 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4242(4) 0.7982(3) 0.7679(2) 0.0682(10) Uani 1 1 d . . . . .
H41A H 0.488380 0.864971 0.809770 0.082 Uiso 1 1 calc R U . . .
H41B H 0.355055 0.816864 0.736788 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4677(3) 0.7663(3) 0.6872(2) 0.0617(9) Uani 1 1 d . . . . .
H42A H 0.489069 0.826054 0.649186 0.093 Uiso 1 1 calc R U . . .
H42B H 0.538239 0.750145 0.716463 0.093 Uiso 1 1 calc R U . . .
H42C H 0.404370 0.701841 0.643183 0.093 Uiso 1 1 calc R U . . .
H1O H 0.407(2) 0.711(4) 0.385(3) 0.100 Uiso 1 1 d D U . . .
H2O H 0.321(4) 0.6394(16) 0.416(3) 0.100 Uiso 1 1 d D 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'
F F 0.0171 0.0103 '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
C8 N1 C1 111.33(19) . . ?
C8 N1 C11 124.56(19) . . ?
C1 N1 C11 124.10(19) . . ?
C23 N3 C22 124.64(19) . . ?
C23 N3 C25 117.30(19) . . ?
C22 N3 C25 117.75(19) . . ?
C23 N4 C24 125.1(2) . . ?
C23 N4 C26 116.7(2) . . ?
C24 N4 C26 118.0(2) . . ?
C39 N5 C35 109.05(19) . . ?
C39 N5 C27 111.31(19) . . ?
C35 N5 C27 108.83(19) . . ?
C39 N5 C31 107.67(19) . . ?
C35 N5 C31 111.08(18) . . ?
C27 N5 C31 108.91(18) . . ?
C15 O1 B1 120.51(18) . . ?
C17 O2 B1 120.23(18) . . ?
F1 B1 F2 110.1(2) . . ?
F1 B1 O1 108.50(19) . . ?
F2 B1 O1 109.3(2) . . ?
F1 B1 O2 108.7(2) . . ?
F2 B1 O2 109.0(2) . . ?
O1 B1 O2 111.25(19) . . ?
C2 C1 C6 122.4(2) . . ?
C2 C1 N1 128.6(2) . . ?
C6 C1 N1 109.0(2) . . ?
C1 C2 C3 117.0(2) . . ?
C4 C3 C2 121.3(2) . . ?
C3 C4 C5 121.0(2) . . ?
C6 C5 C4 118.6(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 130.5(2) . . ?
C1 C6 C7 109.7(2) . . ?
C6 C7 C8 101.38(18) . . ?
C6 C7 C9 110.79(19) . . ?
C8 C7 C9 112.2(2) . . ?
C6 C7 C10 109.3(2) . . ?
C8 C7 C10 111.97(18) . . ?
C9 C7 C10 110.84(19) . . ?
C12 C8 N1 122.0(2) . . ?
C12 C8 C7 129.5(2) . . ?
N1 C8 C7 108.45(19) . . ?
C8 C12 C13 126.6(2) . . ?
C14 C13 C12 123.3(2) . . ?
C13 C14 C15 123.8(2) . . ?
O1 C15 C16 118.3(2) . . ?
O1 C15 C14 118.4(2) . . ?
C16 C15 C14 123.3(2) . . ?
C15 C16 C17 122.0(2) . . ?
C15 C16 C18 119.5(2) . . ?
C17 C16 C18 118.5(2) . . ?
O2 C17 C19 119.7(2) . . ?
O2 C17 C16 118.3(2) . . ?
C19 C17 C16 122.0(2) . . ?
N2 C18 C16 179.6(3) . . ?
C20 C19 C17 122.6(2) . . ?
C19 C20 C21 129.5(2) . . ?
C20 C21 C24 122.3(2) . . ?
C20 C21 C22 117.3(2) . . ?
C24 C21 C22 120.1(2) . . ?
O3 C22 N3 118.5(2) . . ?
O3 C22 C21 124.3(2) . . ?
N3 C22 C21 117.2(2) . . ?
O4 C23 N4 122.1(2) . . ?
O4 C23 N3 121.6(2) . . ?
N4 C23 N3 116.3(2) . . ?
O5 C24 N4 118.2(2) . . ?
O5 C24 C21 125.3(2) . . ?
N4 C24 C21 116.47(19) . . ?
C28 C27 N5 116.3(2) . . ?
C27 C28 C29B 106.7(7) . . ?
C27 C28 C29A 113.4(3) . . ?
C30A C29A C28 114.2(4) . . ?
C30B C29B C28 110.3(11) . . ?
C32 C31 N5 115.41(19) . . ?
C31 C32 C33 110.7(2) . . ?
C34 C33 C32 111.9(2) . . ?
C36 C35 N5 115.0(2) . . ?
C35 C36 C37 111.0(2) . . ?
C36 C37 C38 111.8(2) . . ?
N5 C39 C40 116.3(2) . . ?
C41 C40 C39 110.7(2) . . ?
C40 C41 C42 117.5(3) . . ?
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
F1 B1 1.375(3) . ?
F2 B1 1.390(3) . ?
N1 C8 1.375(3) . ?
N1 C1 1.404(3) . ?
N1 C11 1.460(3) . ?
N2 C18 1.145(3) . ?
N3 C23 1.382(3) . ?
N3 C22 1.397(3) . ?
N3 C25 1.481(3) . ?
N4 C23 1.380(3) . ?
N4 C24 1.409(3) . ?
N4 C26 1.469(3) . ?
N5 C39 1.514(3) . ?
N5 C35 1.522(3) . ?
N5 C27 1.534(3) . ?
N5 C31 1.535(3) . ?
O1 C15 1.326(3) . ?
O1 B1 1.477(3) . ?
O2 C17 1.330(3) . ?
O2 B1 1.487(3) . ?
O3 C22 1.235(3) . ?
O4 C23 1.221(3) . ?
O5 C24 1.232(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.383(3) . ?
C6 C7 1.514(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.540(3) . ?
C7 C10 1.545(3) . ?
C8 C12 1.372(3) . ?
C12 C13 1.414(3) . ?
C13 C14 1.360(3) . ?
C14 C15 1.413(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.421(3) . ?
C16 C18 1.432(3) . ?
C17 C19 1.410(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.410(3) . ?
C21 C24 1.435(3) . ?
C21 C22 1.446(3) . ?
C27 C28 1.511(4) . ?
C28 C29B 1.528(9) . ?
C28 C29A 1.535(5) . ?
C29A C30A 1.489(6) . ?
C29B C30B 1.498(10) . ?
C31 C32 1.523(4) . ?
C32 C33 1.524(3) . ?
C33 C34 1.523(4) . ?
C35 C36 1.516(4) . ?
C36 C37 1.517(4) . ?
C37 C38 1.518(4) . ?
C39 C40 1.517(3) . ?
C40 C41 1.485(4) . ?
C41 C42 1.497(4) . ?
