#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:18:29 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717892.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_7717892
loop_
_publ_author_name
'Tharmalingam, Balamurugan'
'Kishore Kumar, Rajendran'
'Anitha, Ottoor'
'Kaminsky, Werner'
'Malecki, Jan Grzegorz'
'Murugesapandian, Balasubramanian'
_publ_section_title
;
 Tetra-coordinated organoboron complexes with
 triaminoguanidine-salicylidene based ligands: aggregation induced
 enhanced emission and mechanoresponsive features.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3897
_journal_page_last               3910
_journal_paper_doi               10.1039/d4dt03217a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H23 B N6 O3, H2 O'
_chemical_formula_sum            'C28 H25 B N6 O4'
_chemical_formula_weight         520.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-09-26T15:10:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.209(3)
_cell_angle_beta                 91.481(3)
_cell_angle_gamma                94.206(3)
_cell_formula_units_Z            4
_cell_length_a                   9.9278(5)
_cell_length_b                   14.8243(8)
_cell_length_c                   17.6465(10)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     2508.3(2)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21795
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         1.613
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     727
_refine_ls_number_reflns         21795
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0768P)²+0.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0
_reflns_number_gt                15390
_reflns_number_total             21795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03217a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7717892--7717896.cif.'
_cod_database_code               7717892
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.992
loop_
_symmetry_equiv_pos_as_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
C1 C 0.5383(3) 0.38133(19) 0.40633(17) 0.0147(6) Uani 1 1 d . . . . .
C2 C 0.8328(3) 0.3976(2) 0.31945(16) 0.0164(6) Uani 1 1 d . . . . .
H2 H 0.8405 0.453 0.3014 0.02 Uiso 1 1 calc R U . . .
C3 C 0.9458(3) 0.3422(2) 0.32001(17) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.9408(3) 0.2754(2) 0.36478(17) 0.0163(6) Uani 1 1 d . . . . .
C5 C 1.0562(3) 0.2312(2) 0.37505(17) 0.0181(6) Uani 1 1 d . . . . .
H5 H 1.0559 0.1901 0.4087 0.022 Uiso 1 1 calc R U . . .
C6 C 1.1708(3) 0.2470(2) 0.33648(18) 0.0207(7) Uani 1 1 d . . . . .
H6 H 1.2476 0.214 0.3418 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1762(3) 0.3103(2) 0.28979(18) 0.0214(7) Uani 1 1 d . . . . .
H7 H 1.2556 0.3198 0.2629 0.026 Uiso 1 1 calc R U . . .
C8 C 1.0653(3) 0.3591(2) 0.28300(18) 0.0192(7) Uani 1 1 d . . . . .
H8 H 1.0697 0.4044 0.2531 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5641(3) 0.20138(19) 0.49899(16) 0.0145(6) Uani 1 1 d . . . . .
H9 H 0.6593 0.1986 0.4973 0.017 Uiso 1 1 calc R U . . .
C10 C 0.4855(3) 0.14286(19) 0.53924(16) 0.0135(6) Uani 1 1 d . . . . .
C11 C 0.3428(3) 0.1354(2) 0.53601(17) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.2714(3) 0.0744(2) 0.57148(18) 0.0213(7) Uani 1 1 d . . . . .
H12 H 0.1754 0.0692 0.5683 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3397(3) 0.0213(2) 0.61134(17) 0.0204(7) Uani 1 1 d . . . . .
H13 H 0.2902 -0.0208 0.6352 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4802(3) 0.0285(2) 0.61704(17) 0.0201(7) Uani 1 1 d . . . . .
H14 H 0.5266 -0.0072 0.6457 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5517(3) 0.0884(2) 0.58048(17) 0.0183(6) Uani 1 1 d . . . . .
H15 H 0.6477 0.0925 0.5835 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2597(3) 0.5134(2) 0.43059(18) 0.0180(6) Uani 1 1 d . . . . .
H16 H 0.2099 0.4845 0.4648 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2068(3) 0.5903(2) 0.40445(17) 0.0171(6) Uani 1 1 d . . . . .
C18 C 0.2739(3) 0.6316(2) 0.35074(18) 0.0198(7) Uani 1 1 d . . . . .
C19 C 0.2227(3) 0.7071(2) 0.33038(19) 0.0231(7) Uani 1 1 d . . . . .
H19 H 0.2681 0.7351 0.2941 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1058(3) 0.7422(2) 0.36243(18) 0.0233(7) Uani 1 1 d . . . . .
H20 H 0.0724 0.7946 0.3485 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0374(3) 0.7021(2) 0.41420(19) 0.0242(7) Uani 1 1 d . . . . .
H21 H -0.0431 0.7263 0.4357 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0869(3) 0.6260(2) 0.43486(18) 0.0212(7) Uani 1 1 d . . . . .
H22 H 0.0391 0.5976 0.47 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6406(3) 0.19087(19) 0.29418(16) 0.0140(6) Uani 1 1 d . . . . .
C24 C 0.5068(3) 0.1856(2) 0.26582(17) 0.0184(6) Uani 1 1 d . . . . .
H24 H 0.449 0.2299 0.2926 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4545(3) 0.1184(2) 0.20032(18) 0.0228(7) Uani 1 1 d . . . . .
H25 H 0.3628 0.1171 0.183 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5373(3) 0.0535(2) 0.16056(19) 0.0254(7) Uani 1 1 d . . . . .
H26 H 0.5027 0.007 0.1157 0.03 Uiso 1 1 calc R U . . .
C27 C 0.6709(3) 0.0565(2) 0.18626(18) 0.0250(7) Uani 1 1 d . . . . .
H27 H 0.7281 0.0121 0.1588 0.03 Uiso 1 1 calc R U . . .
C28 C 0.7214(3) 0.1239(2) 0.25188(17) 0.0183(6) Uani 1 1 d . . . . .
H28 H 0.8133 0.1248 0.2687 0.022 Uiso 1 1 calc R U . . .
C29 C 0.9379(3) 0.62062(19) -0.04102(17) 0.0163(6) Uani 1 1 d . . . . .
C30 C 0.6359(3) 0.6130(2) -0.13472(17) 0.0173(6) Uani 1 1 d . . . . .
H30 H 0.6279 0.5626 -0.1802 0.021 Uiso 1 1 calc R U . . .
C31 C 0.5216(3) 0.66482(19) -0.10744(17) 0.0157(6) Uani 1 1 d . . . . .
C32 C 0.5253(3) 0.71701(19) -0.02847(17) 0.0173(6) Uani 1 1 d . . . . .
C33 C 0.4115(3) 0.7592(2) 0.00196(18) 0.0188(6) Uani 1 1 d . . . . .
H33 H 0.4117 0.7915 0.0556 0.023 Uiso 1 1 calc R U . . .
C34 C 0.2977(3) 0.7537(2) -0.04637(19) 0.0201(7) Uani 1 1 d . . . . .
H34 H 0.221 0.7845 -0.0259 0.024 Uiso 1 1 calc R U . . .
C35 C 0.2935(3) 0.7039(2) -0.12425(19) 0.0217(7) Uani 1 1 d . . . . .
H35 H 0.2149 0.7011 -0.1568 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4039(3) 0.6588(2) -0.15385(18) 0.0196(7) Uani 1 1 d . . . . .
H36 H 0.4 0.6231 -0.2066 0.024 Uiso 1 1 calc R U . . .
C37 C 0.9163(3) 0.79371(19) 0.13113(17) 0.0155(6) Uani 1 1 d . . . . .
H37 H 0.821 0.7964 0.1287 0.019 Uiso 1 1 calc R U . . .
C38 C 0.9960(3) 0.85503(19) 0.19642(17) 0.0147(6) Uani 1 1 d . . . . .
C39 C 1.1379(3) 0.8586(2) 0.20153(17) 0.0173(6) Uani 1 1 d . . . . .
C40 C 1.2114(3) 0.9233(2) 0.26107(17) 0.0197(7) Uani 1 1 d . . . . .
H40 H 1.3074 0.9257 0.2635 0.024 Uiso 1 1 calc R U . . .
C41 C 1.1452(3) 0.9843(2) 0.31674(18) 0.0214(7) Uani 1 1 d . . . . .
H41 H 1.1956 1.0288 0.3575 0.026 Uiso 1 1 calc R U . . .
C42 C 1.0049(3) 0.9809(2) 0.31345(18) 0.0204(7) Uani 1 1 d . . . . .
H42 H 0.9596 1.0224 0.3523 0.024 Uiso 1 1 calc R U . . .
C43 C 0.9317(3) 0.9176(2) 0.25421(17) 0.0185(6) Uani 1 1 d . . . . .
H43 H 0.8358 0.9161 0.2523 0.022 Uiso 1 1 calc R U . . .
C44 C 1.2232(3) 0.4977(2) -0.08257(18) 0.0187(7) Uani 1 1 d . . . . .
H44 H 1.2782 0.5269 -0.037 0.022 Uiso 1 1 calc R U . . .
C45 C 1.2745(3) 0.4248(2) -0.14335(18) 0.0176(6) Uani 1 1 d . . . . .
C46 C 1.1982(3) 0.3805(2) -0.21185(18) 0.0198(7) Uani 1 1 d . . . . .
C47 C 1.2476(3) 0.3080(2) -0.26587(18) 0.0243(7) Uani 1 1 d . . . . .
H47 H 1.1946 0.278 -0.312 0.029 Uiso 1 1 calc R U . . .
C48 C 1.3737(3) 0.2784(2) -0.25354(19) 0.0244(7) Uani 1 1 d . . . . .
H48 H 1.4062 0.2279 -0.2909 0.029 Uiso 1 1 calc R U . . .
C49 C 1.4524(3) 0.3223(2) -0.18693(19) 0.0260(8) Uani 1 1 d . . . . .
H49 H 1.5392 0.3025 -0.1787 0.031 Uiso 1 1 calc R U . . .
C50 C 1.4036(3) 0.3952(2) -0.13245(19) 0.0222(7) Uani 1 1 d . . . . .
H50 H 1.458 0.4257 -0.087 0.027 Uiso 1 1 calc R U . . .
C51 C 0.8039(3) 0.82175(19) -0.04314(16) 0.0153(6) Uani 1 1 d . . . . .
C52 C 0.9039(3) 0.8327(2) -0.09473(18) 0.0212(7) Uani 1 1 d . . . . .
H52 H 0.95 0.7802 -0.1196 0.025 Uiso 1 1 calc R U . . .
C53 C 0.9380(3) 0.9179(2) -0.11079(19) 0.0276(8) Uani 1 1 d . . . . .
H53 H 1.0055 0.9232 -0.147 0.033 Uiso 1 1 calc R U . . .
C54 C 0.8737(4) 0.9956(2) -0.07391(19) 0.0283(8) Uani 1 1 d . . . . .
H54 H 0.8981 1.0546 -0.0841 0.034 Uiso 1 1 calc R U . . .
C55 C 0.7749(3) 0.9874(2) -0.02287(18) 0.0241(7) Uani 1 1 d . . . . .
H55 H 0.7306 1.0406 0.0024 0.029 Uiso 1 1 calc R U . . .
C56 C 0.7394(3) 0.9012(2) -0.00789(18) 0.0199(7) Uani 1 1 d . . . . .
H56 H 0.6697 0.8961 0.0271 0.024 Uiso 1 1 calc R U . . .
N1 N 0.6093(2) 0.42222(16) 0.35930(14) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.7208(2) 0.36915(16) 0.34443(13) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.5898(2) 0.30814(15) 0.42643(14) 0.0140(5) Uani 1 1 d . . . . .
N4 N 0.5060(2) 0.25716(16) 0.46545(14) 0.0146(5) Uani 1 1 d . . . . .
N5 N 0.4195(2) 0.41178(17) 0.43290(15) 0.0172(6) Uani 1 1 d . . . . .
H5N H 0.378(3) 0.397(2) 0.4708(19) 0.021 Uiso 1 1 d . U . . .
N6 N 0.3740(2) 0.48485(16) 0.40718(14) 0.0168(5) Uani 1 1 d . . . . .
N7 N 0.8620(2) 0.58656(16) -0.10657(14) 0.0174(5) Uani 1 1 d . . . . .
N8 N 0.7493(2) 0.63762(16) -0.09504(14) 0.0154(5) Uani 1 1 d . . . . .
N9 N 0.8858(2) 0.68705(16) 0.01505(14) 0.0158(5) Uani 1 1 d . . . . .
N10 N 0.9716(2) 0.73599(16) 0.07665(14) 0.0164(5) Uani 1 1 d . . . . .
N11 N 1.0597(2) 0.59075(17) -0.03064(16) 0.0180(6) Uani 1 1 d . . . . .
H11N H 1.101(3) 0.602(2) 0.0112(19) 0.022 Uiso 1 1 d . U . . .
N12 N 1.1041(2) 0.52245(17) -0.09053(15) 0.0190(6) Uani 1 1 d . . . . .
O1 O 0.82785(19) 0.25561(13) 0.40077(12) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.2700(2) 0.18609(15) 0.49769(13) 0.0245(5) Uani 1 1 d . . . . .
H2O H 0.3229 0.2186 0.4767 0.037 Uiso 1 1 calc R U . . .
O3 O 0.3873(2) 0.59946(18) 0.31773(15) 0.0380(6) Uani 1 1 d . . . . .
H3O H 0.4115 0.5566 0.3372 0.057 Uiso 1 1 calc R U . . .
O4 O 0.63839(19) 0.72408(14) 0.01849(11) 0.0169(4) Uani 1 1 d . . . . .
O5 O 1.2087(2) 0.79952(15) 0.14888(12) 0.0223(5) Uani 1 1 d . . . . .
H5O H 1.1553 0.7668 0.1133 0.033 Uiso 1 1 calc R U . . .
O6 O 1.0752(3) 0.40884(19) -0.22727(15) 0.0432(7) Uani 1 1 d . . . . .
H6O H 1.0529 0.4491 -0.1882 0.065 Uiso 1 1 calc R U . . .
O7 O 0.7090(2) 0.60403(15) 0.43149(14) 0.0313(6) Uani 1 1 d D . . . .
H7O H 0.660(3) 0.5685(14) 0.3995(17) 0.047 Uiso 1 1 d D U . . .
H7P H 0.698(4) 0.6551(7) 0.4262(17) 0.047 Uiso 1 1 d D U . . .
O8 O 0.7839(3) 0.40115(15) -0.10803(14) 0.0316(6) Uani 1 1 d D . . . .
H8O H 0.792(4) 0.3607(15) -0.1468(12) 0.047 Uiso 1 1 d D U . . .
H8P H 0.810(4) 0.4485(11) -0.1194(18) 0.047 Uiso 1 1 d D U . . .
B1 B 0.7001(3) 0.2722(2) 0.3670(2) 0.0147(7) Uani 1 1 d . . . . .
B2 B 0.7641(3) 0.7245(2) -0.02194(19) 0.0149(7) Uani 1 1 d . . . . .
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 0 '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 0.006 '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'
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
N1 C1 N5 121.2(3) . . ?
N1 C1 N3 117.5(2) . . ?
N5 C1 N3 121.3(3) . . ?
N2 C2 C3 117.3(3) . . ?
N2 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C2 121.5(3) . . ?
C4 C3 C2 119.0(3) . . ?
O1 C4 C5 118.8(3) . . ?
O1 C4 C3 121.6(2) . . ?
C5 C4 C3 119.5(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
N4 C9 C10 120.6(3) . . ?
N4 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C15 C10 C11 118.0(3) . . ?
C15 C10 C9 119.5(3) . . ?
C11 C10 C9 122.4(3) . . ?
O2 C11 C12 117.4(3) . . ?
O2 C11 C10 122.1(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
N6 C16 C17 119.6(3) . . ?
N6 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 C16 119.4(3) . . ?
C18 C17 C16 122.0(3) . . ?
O3 C18 C19 118.4(3) . . ?
O3 C18 C17 121.8(3) . . ?
C19 C18 C17 119.7(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 115.9(3) . . ?
C24 C23 B1 121.8(2) . . ?
C28 C23 B1 122.1(3) . . ?
C25 C24 C23 123.0(3) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
N7 C29 N11 121.8(3) . . ?
N7 C29 N9 116.7(2) . . ?
N11 C29 N9 121.5(3) . . ?
N8 C30 C31 117.6(3) . . ?
N8 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 C30 122.4(3) . . ?
C32 C31 C30 118.4(3) . . ?
O4 C32 C33 119.6(3) . . ?
O4 C32 C31 120.5(2) . . ?
C33 C32 C31 119.8(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N10 C37 C38 121.6(3) . . ?
N10 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C43 C38 C39 117.9(3) . . ?
C43 C38 C37 119.7(3) . . ?
C39 C38 C37 122.3(3) . . ?
O5 C39 C40 117.3(3) . . ?
O5 C39 C38 122.0(3) . . ?
C40 C39 C38 120.8(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
N12 C44 C45 119.9(3) . . ?
N12 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C50 118.3(3) . . ?
C46 C45 C44 122.2(3) . . ?
C50 C45 C44 119.4(3) . . ?
O6 C46 C47 118.7(3) . . ?
O6 C46 C45 121.0(3) . . ?
C47 C46 C45 120.3(3) . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C52 C51 C56 116.9(3) . . ?
C52 C51 B2 123.0(2) . . ?
C56 C51 B2 120.1(3) . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C55 C56 C51 121.5(3) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
C1 N1 N2 103.1(2) . . ?
C2 N2 N1 124.0(2) . . ?
C2 N2 B1 122.6(2) . . ?
N1 N2 B1 113.3(2) . . ?
C1 N3 N4 116.9(2) . . ?
C1 N3 B1 107.7(2) . . ?
N4 N3 B1 128.3(2) . . ?
C9 N4 N3 116.1(2) . . ?
C1 N5 N6 116.8(2) . . ?
C1 N5 H5N 125(2) . . ?
N6 N5 H5N 117(2) . . ?
C16 N6 N5 117.6(3) . . ?
C29 N7 N8 103.7(2) . . ?
C30 N8 N7 124.2(2) . . ?
C30 N8 B2 121.1(2) . . ?
N7 N8 B2 114.3(2) . . ?
C29 N9 N10 117.7(2) . . ?
C29 N9 B2 108.7(2) . . ?
N10 N9 B2 126.8(2) . . ?
C37 N10 N9 115.7(2) . . ?
C29 N11 N12 117.5(3) . . ?
C29 N11 H11N 124(2) . . ?
N12 N11 H11N 117(2) . . ?
C44 N12 N11 117.5(3) . . ?
C4 O1 B1 116.9(2) . . ?
C11 O2 H2O 109.5 . . ?
C18 O3 H3O 109.5 . . ?
C32 O4 B2 114.2(2) . . ?
C39 O5 H5O 109.5 . . ?
C46 O6 H6O 109.5 . . ?
H7O O7 H7P 106.5(12) . . ?
H8O O8 H8P 104.7(11) . . ?
O1 B1 N3 116.0(2) . . ?
O1 B1 N2 107.3(2) . . ?
N3 B1 N2 92.5(2) . . ?
O1 B1 C23 114.7(2) . . ?
N3 B1 C23 112.5(2) . . ?
N2 B1 C23 111.5(2) . . ?
O4 B2 N9 115.9(2) . . ?
O4 B2 N8 106.7(2) . . ?
N9 B2 N8 92.9(2) . . ?
O4 B2 C51 113.0(2) . . ?
N9 B2 C51 112.5(2) . . ?
N8 B2 C51 114.0(2) . . ?
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
C1 N1 1.330(4) . ?
C1 N5 1.348(4) . ?
C1 N3 1.351(3) . ?
C2 N2 1.287(3) . ?
C2 C3 1.439(4) . ?
C2 H2 0.95 . ?
C3 C8 1.405(4) . ?
C3 C4 1.410(4) . ?
C4 O1 1.352(3) . ?
C4 C5 1.390(4) . ?
C5 C6 1.375(4) . ?
C5 H5 0.95 . ?
C6 C7 1.392(4) . ?
C6 H6 0.95 . ?
C7 C8 1.380(4) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 N4 1.288(4) . ?
C9 C10 1.448(4) . ?
C9 H9 0.95 . ?
C10 C15 1.398(4) . ?
C10 C11 1.411(4) . ?
C11 O2 1.359(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.95 . ?
C13 C14 1.390(4) . ?
C13 H13 0.95 . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N6 1.283(4) . ?
C16 C17 1.456(4) . ?
C16 H16 0.95 . ?
C17 C22 1.404(4) . ?
C17 C18 1.405(4) . ?
C18 O3 1.345(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.95 . ?
C20 C21 1.374(4) . ?
C20 H20 0.95 . ?
C21 C22 1.387(4) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C24 1.397(4) . ?
C23 C28 1.404(4) . ?
C23 B1 1.597(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.95 . ?
C25 C26 1.381(4) . ?
C25 H25 0.95 . ?
C26 C27 1.384(4) . ?
C26 H26 0.95 . ?
C27 C28 1.385(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 N7 1.332(4) . ?
C29 N11 1.342(4) . ?
C29 N9 1.356(3) . ?
C30 N8 1.290(4) . ?
C30 C31 1.443(4) . ?
C30 H30 0.95 . ?
C31 C36 1.394(4) . ?
C31 C32 1.416(4) . ?
C32 O4 1.360(3) . ?
C32 C33 1.388(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.95 . ?
C34 C35 1.389(4) . ?
C34 H34 0.95 . ?
C35 C36 1.374(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 N10 1.285(3) . ?
C37 C38 1.454(4) . ?
C37 H37 0.95 . ?
C38 C43 1.401(4) . ?
C38 C39 1.406(4) . ?
C39 O5 1.359(3) . ?
C39 C40 1.386(4) . ?
C40 C41 1.378(4) . ?
C40 H40 0.95 . ?
C41 C42 1.389(4) . ?
C41 H41 0.95 . ?
C42 C43 1.371(4) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C44 N12 1.278(4) . ?
C44 C45 1.455(4) . ?
C44 H44 0.95 . ?
C45 C46 1.398(4) . ?
C45 C50 1.408(4) . ?
C46 O6 1.362(4) . ?
C46 C47 1.380(4) . ?
C47 C48 1.385(4) . ?
C47 H47 0.95 . ?
C48 C49 1.385(5) . ?
C48 H48 0.95 . ?
C49 C50 1.385(4) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
C51 C52 1.392(4) . ?
C51 C56 1.398(4) . ?
C51 B2 1.601(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.95 . ?
C53 C54 1.386(5) . ?
C53 H53 0.95 . ?
C54 C55 1.367(5) . ?
C54 H54 0.95 . ?
C55 C56 1.391(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
N1 N2 1.398(3) . ?
N2 B1 1.583(4) . ?
N3 N4 1.389(3) . ?
N3 B1 1.567(4) . ?
N5 N6 1.373(3) . ?
N5 H5N 0.86(3) . ?
N7 N8 1.388(3) . ?
N8 B2 1.579(4) . ?
N9 N10 1.381(3) . ?
N9 B2 1.559(4) . ?
N11 N12 1.378(3) . ?
N11 H11N 0.81(3) . ?
O1 B1 1.451(4) . ?
O2 H2O 0.84 . ?
O3 H3O 0.84 . ?
O4 B2 1.454(4) . ?
O5 H5O 0.84 . ?
O6 H6O 0.84 . ?
O7 H7O 0.795(7) . ?
O7 H7P 0.800(7) . ?
O8 H8O 0.801(7) . ?
O8 H8P 0.803(7) . ?
