#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:18:29 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717895.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_7717895
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         'C52 H71 B N6 O3, 1.5(C2 H3 N)'
_chemical_formula_sum            'C55 H75.5 B N7.5 O3'
_chemical_formula_weight         900.53
_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
_atom_sites_solution_primary     difmap
_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             2019-09-09T12:41:00-00:00
_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                93.878(4)
_cell_angle_beta                 113.614(4)
_cell_angle_gamma                90.966(5)
_cell_formula_units_Z            2
_cell_length_a                   14.3032(13)
_cell_length_b                   14.3886(14)
_cell_length_c                   14.4404(14)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.6
_cell_measurement_wavelength     0.71073
_cell_volume                     2713.7(5)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.01958
_diffrn_orient_matrix_UB_12      -0.013298
_diffrn_orient_matrix_UB_13      -0.07445
_diffrn_orient_matrix_UB_21      0.046079
_diffrn_orient_matrix_UB_22      0.053459
_diffrn_orient_matrix_UB_23      0.001003
_diffrn_orient_matrix_UB_31      0.057699
_diffrn_orient_matrix_UB_32      -0.042766
_diffrn_orient_matrix_UB_33      0.014364
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15200
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0921P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.201
_reflns_Friedel_coverage         0
_reflns_number_gt                5490
_reflns_number_total             10400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03217a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7717892--7717896.cif.'
_cod_original_cell_volume        2713.6(5)
_cod_original_formula_sum        'C55 H75.50 B N7.50 O3'
_cod_database_code               7717895
_shelx_estimated_absorpt_t_min   0.97
_shelx_estimated_absorpt_t_max   0.988
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 0.2017(2) 0.3524(2) 0.9547(2) 0.0225(7) Uani 1 1 d . . . . .
N1 N 0.16930(17) 0.43495(17) 0.97220(17) 0.0231(6) Uani 1 1 d . . . . .
C3 C -0.0968(2) 0.4719(2) 0.8084(2) 0.0221(7) Uani 1 1 d . . . . .
C4 C -0.1183(2) 0.3842(2) 0.7537(2) 0.0217(7) Uani 1 1 d . . . . .
C5 C -0.2105(2) 0.3659(2) 0.6672(2) 0.0238(7) Uani 1 1 d . . . . .
C6 C -0.2769(2) 0.4385(2) 0.6427(2) 0.0265(7) Uani 1 1 d . . . . .
H6 H -0.3394 0.4275 0.5848 0.032 Uiso 1 1 calc R U . . .
C7 C -0.2594(2) 0.5267(2) 0.6963(2) 0.0249(7) Uani 1 1 d . . . . .
C8 C -0.1669(2) 0.5415(2) 0.7798(2) 0.0247(7) Uani 1 1 d . . . . .
H8 H -0.1511 0.6003 0.818 0.03 Uiso 1 1 calc R U . . .
C9 C -0.2345(2) 0.2704(2) 0.6060(2) 0.0275(7) Uani 1 1 d . . . . .
C10 C -0.1532(2) 0.2509(2) 0.5638(2) 0.0312(8) Uani 1 1 d . . . . .
H10A H -0.1515 0.3004 0.5211 0.047 Uiso 1 1 calc R U . . .
H10B H -0.0862 0.2489 0.6201 0.047 Uiso 1 1 calc R U . . .
H10C H -0.1701 0.1908 0.5232 0.047 Uiso 1 1 calc R U . . .
C11 C -0.2374(2) 0.1929(2) 0.6728(2) 0.0318(8) Uani 1 1 d . . . . .
H11A H -0.2893 0.2054 0.6996 0.048 Uiso 1 1 calc R U . . .
H11B H -0.2543 0.1327 0.6322 0.048 Uiso 1 1 calc R U . . .
H11C H -0.1704 0.1909 0.7291 0.048 Uiso 1 1 calc R U . . .
C12 C -0.3390(2) 0.2672(2) 0.5160(2) 0.0360(8) Uani 1 1 d . . . . .
H12A H -0.3396 0.3161 0.4718 0.054 Uiso 1 1 calc R U . . .
H12B H -0.3516 0.2062 0.4777 0.054 Uiso 1 1 calc R U . . .
H12C H -0.3925 0.2774 0.5413 0.054 Uiso 1 1 calc R U . . .
C13 C -0.3387(2) 0.6003(2) 0.6626(2) 0.0287(7) Uani 1 1 d . . . . .
C14 C -0.4410(2) 0.5613(3) 0.6575(3) 0.0390(9) Uani 1 1 d . . . . .
H14A H -0.4919 0.6089 0.6357 0.058 Uiso 1 1 calc R U . . .
H14B H -0.4639 0.5062 0.6089 0.058 Uiso 1 1 calc R U . . .
H14C H -0.4328 0.5438 0.7247 0.058 Uiso 1 1 calc R U . . .
C15 C -0.3515(2) 0.6279(2) 0.5573(2) 0.0374(9) Uani 1 1 d . . . . .
H15A H -0.4026 0.6754 0.5355 0.056 Uiso 1 1 calc R U . . .
H15B H -0.286 0.6532 0.5608 0.056 Uiso 1 1 calc R U . . .
H15C H -0.374 0.5729 0.5086 0.056 Uiso 1 1 calc R U . . .
C16 C -0.3089(3) 0.6881(2) 0.7352(3) 0.0422(9) Uani 1 1 d . . . . .
H16A H -0.3621 0.7333 0.7103 0.063 Uiso 1 1 calc R U . . .
H16B H -0.3015 0.6721 0.8026 0.063 Uiso 1 1 calc R U . . .
H16C H -0.2439 0.7153 0.7393 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4647(2) 0.3971(2) 1.0769(2) 0.0248(7) Uani 1 1 d . . . . .
H17 H 0.4883 0.3371 1.0685 0.03 Uiso 1 1 calc R U . . .
C18 C 0.5372(2) 0.4731(2) 1.1337(2) 0.0223(7) Uani 1 1 d . . . . .
C19 C 0.5053(2) 0.5636(2) 1.1478(2) 0.0236(7) Uani 1 1 d . . . . .
C20 C 0.5764(2) 0.6330(2) 1.2103(2) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.6780(2) 0.6087(2) 1.2557(2) 0.0247(7) Uani 1 1 d . . . . .
H21 H 0.7268 0.6552 1.2987 0.03 Uiso 1 1 calc R U . . .
C22 C 0.7129(2) 0.5212(2) 1.2424(2) 0.0242(7) Uani 1 1 d . . . . .
C23 C 0.6403(2) 0.4541(2) 1.1810(2) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.6611 0.3933 1.1707 0.03 Uiso 1 1 calc R U . . .
C24 C 0.5432(2) 0.7303(2) 1.2310(2) 0.0268(7) Uani 1 1 d . . . . .
C25 C 0.4627(2) 0.7227(2) 1.2762(3) 0.0377(9) Uani 1 1 d . . . . .
H25A H 0.4911 0.6911 1.3389 0.057 Uiso 1 1 calc R U . . .
H25B H 0.4437 0.7854 1.2909 0.057 Uiso 1 1 calc R U . . .
H25C H 0.402 0.6869 1.2274 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4984(2) 0.7797(2) 1.1331(2) 0.0334(8) Uani 1 1 d . . . . .
H26A H 0.4408 0.7415 1.0827 0.05 Uiso 1 1 calc R U . . .
H26B H 0.4747 0.8404 1.1471 0.05 Uiso 1 1 calc R U . . .
H26C H 0.551 0.7888 1.1067 0.05 Uiso 1 1 calc R U . . .
C27 C 0.6327(2) 0.7920(2) 1.3073(2) 0.0342(8) Uani 1 1 d . . . . .
H27A H 0.6629 0.7619 1.3709 0.051 Uiso 1 1 calc R U . . .
H27B H 0.6843 0.801 1.2798 0.051 Uiso 1 1 calc R U . . .
H27C H 0.608 0.8527 1.3201 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8252(2) 0.4982(2) 1.2995(2) 0.0290(8) Uani 1 1 d . . . . .
C29 C 0.8569(2) 0.4256(2) 1.2369(3) 0.0368(8) Uani 1 1 d . . . . .
H29A H 0.8498 0.4504 1.1729 0.055 Uiso 1 1 calc R U . . .
H29B H 0.9283 0.4111 1.275 0.055 Uiso 1 1 calc R U . . .
H29C H 0.8131 0.3688 1.2226 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8974(2) 0.5848(2) 1.3237(2) 0.0338(8) Uani 1 1 d . . . . .
H30A H 0.8782 0.6324 1.3639 0.051 Uiso 1 1 calc R U . . .
H30B H 0.9677 0.5679 1.3623 0.051 Uiso 1 1 calc R U . . .
H30C H 0.8923 0.6096 1.2604 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8370(2) 0.4583(3) 1.3987(3) 0.0448(10) Uani 1 1 d . . . . .
H31A H 0.8168 0.5043 1.4397 0.067 Uiso 1 1 calc R U . . .
H31B H 0.7932 0.4013 1.3839 0.067 Uiso 1 1 calc R U . . .
H31C H 0.9084 0.4437 1.4363 0.067 Uiso 1 1 calc R U . . .
C32 C 0.0841(2) 0.1429(2) 0.8142(2) 0.0234(7) Uani 1 1 d . . . . .
H32 H 0.0158 0.1597 0.7989 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1013(2) 0.0528(2) 0.7732(2) 0.0237(7) Uani 1 1 d . . . . .
C34 C 0.1985(2) 0.0190(2) 0.7947(2) 0.0218(7) Uani 1 1 d . . . . .
C35 C 0.2111(2) -0.0672(2) 0.7525(2) 0.0224(7) Uani 1 1 d . . . . .
C36 C 0.1226(2) -0.1162(2) 0.6848(2) 0.0231(7) Uani 1 1 d . . . . .
H36 H 0.1298 -0.1742 0.6534 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0235(2) -0.0851(2) 0.6599(2) 0.0222(7) Uani 1 1 d . . . . .
C38 C 0.0149(2) -0.0010(2) 0.7064(2) 0.0236(7) Uani 1 1 d . . . . .
H38 H -0.0511 0.0212 0.693 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3175(2) -0.1067(2) 0.7807(2) 0.0269(7) Uani 1 1 d . . . . .
C40 C 0.3829(2) -0.0443(2) 0.7457(3) 0.0373(8) Uani 1 1 d . . . . .
H40A H 0.3486 -0.04 0.6724 0.056 Uiso 1 1 calc R U . . .
H40B H 0.3924 0.0182 0.7807 0.056 Uiso 1 1 calc R U . . .
H40C H 0.4497 -0.0711 0.7618 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3707(2) -0.1138(3) 0.8954(2) 0.0439(9) Uani 1 1 d . . . . .
H41A H 0.3286 -0.1538 0.9173 0.066 Uiso 1 1 calc R U . . .
H41B H 0.4374 -0.1407 0.9117 0.066 Uiso 1 1 calc R U . . .
H41C H 0.3802 -0.0515 0.9306 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3127(2) -0.2049(2) 0.7299(3) 0.0359(8) Uani 1 1 d . . . . .
H42A H 0.2713 -0.2472 0.7504 0.054 Uiso 1 1 calc R U . . .
H42B H 0.2818 -0.2029 0.656 0.054 Uiso 1 1 calc R U . . .
H42C H 0.382 -0.2273 0.7508 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0696(2) -0.1409(2) 0.5803(2) 0.0252(7) Uani 1 1 d . . . . .
C44 C -0.0614(2) -0.2457(2) 0.5956(3) 0.0390(9) Uani 1 1 d . . . . .
H44A H -0.0581 -0.2562 0.6632 0.058 Uiso 1 1 calc R U . . .
H44B H -0.1215 -0.2801 0.544 0.058 Uiso 1 1 calc R U . . .
H44C H 0.0005 -0.2676 0.5894 0.058 Uiso 1 1 calc R U . . .
C45 C -0.0746(2) -0.1259(2) 0.4753(2) 0.0385(9) Uani 1 1 d . . . . .
H45A H -0.0111 -0.145 0.4706 0.058 Uiso 1 1 calc R U . . .
H45B H -0.1325 -0.1632 0.4242 0.058 Uiso 1 1 calc R U . . .
H45C H -0.0835 -0.0597 0.4634 0.058 Uiso 1 1 calc R U . . .
C46 C -0.1692(2) -0.1108(2) 0.5860(3) 0.0384(9) Uani 1 1 d . . . . .
H46A H -0.1669 -0.1202 0.6535 0.058 Uiso 1 1 calc R U . . .
H46B H -0.1778 -0.0447 0.5738 0.058 Uiso 1 1 calc R U . . .
H46C H -0.2268 -0.1481 0.5346 0.058 Uiso 1 1 calc R U . . .
B1 B 0.0236(3) 0.3194(2) 0.8858(3) 0.0231(8) Uani 1 1 d . . . . .
C47 C -0.0207(2) 0.2767(2) 0.9608(2) 0.0246(7) Uani 1 1 d . . . . .
C48 C 0.0417(2) 0.2326(2) 1.0450(2) 0.0364(8) Uani 1 1 d . . . . .
H48 H 0.1114 0.2255 1.0568 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0049(3) 0.1987(3) 1.1121(3) 0.0558(12) Uani 1 1 d . . . . .
H49 H 0.0493 0.1687 1.1689 0.067 Uiso 1 1 calc R U . . .
C50 C -0.0961(3) 0.2083(3) 1.0967(3) 0.0538(11) Uani 1 1 d . . . . .
H50 H -0.1215 0.1846 1.1424 0.065 Uiso 1 1 calc R U . . .
C51 C -0.1590(3) 0.2523(3) 1.0151(3) 0.0423(9) Uani 1 1 d . . . . .
H51 H -0.2282 0.2601 1.0047 0.051 Uiso 1 1 calc R U . . .
C52 C -0.1226(2) 0.2855(2) 0.9472(2) 0.0316(8) Uani 1 1 d . . . . .
H52 H -0.1677 0.3149 0.8903 0.038 Uiso 1 1 calc R U . . .
N2 N 0.06331(17) 0.42370(16) 0.91829(17) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.0047(2) 0.4918(2) 0.8866(2) 0.0222(7) Uani 1 1 d . . . . .
H2 H 0.0276 0.5539 0.9141 0.027 Uiso 1 1 calc R U . . .
N3 N 0.12953(17) 0.28482(16) 0.89955(17) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.15827(18) 0.20099(16) 0.87084(17) 0.0227(6) Uani 1 1 d . . . . .
N5 N 0.30276(18) 0.33630(18) 0.98672(18) 0.0246(6) Uani 1 1 d . . . . .
N6 N 0.36877(17) 0.41104(16) 1.03804(18) 0.0239(6) Uani 1 1 d . . . . .
O1 O -0.05044(14) 0.31571(13) 0.78112(14) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.40559(14) 0.58544(14) 1.10188(15) 0.0287(5) Uani 1 1 d . . . . .
H2A H 0.3698 0.5373 1.0708 0.043 Uiso 1 1 calc R U . . .
O3 O 0.28347(14) 0.07146(15) 0.85831(16) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.2662 0.124 0.8731 0.049 Uiso 1 1 calc R U . . .
N7 N 0.3542(7) 0.1578(6) 1.0941(7) 0.0239(15) Uani 0.399(2) 1 d D U P A 1
C54 C 0.3274(14) 0.0867(9) 1.1087(12) 0.048(4) Uani 0.399(2) 1 d D U P A 1
C55 C 0.3079(17) 0.0008(12) 1.1495(16) 0.155(8) Uani 0.399(2) 1 d D U P A 1
H55A H 0.2343 -0.0149 1.1207 0.232 Uiso 0.399(2) 1 calc R U P A 1
H55B H 0.333 0.0107 1.2235 0.232 Uiso 0.399(2) 1 calc R U P A 1
H55C H 0.3433 -0.0504 1.1316 0.232 Uiso 0.399(2) 1 calc R U P A 1
N7B N 0.3736(6) 0.1578(7) 1.0744(7) 0.0239(15) Uani 0.399(2) 1 d D U P A 4
C54B C 0.3241(15) 0.0966(12) 1.0848(13) 0.058(4) Uani 0.399(2) 1 d D U P A 4
C55B C 0.2609(13) 0.0047(10) 1.0746(11) 0.099(5) Uani 0.399(2) 1 d D U P A 4
H55D H 0.1882 0.0142 1.0357 0.148 Uiso 0.399(2) 1 calc R U P A 4
H55E H 0.2712 -0.0131 1.1422 0.148 Uiso 0.399(2) 1 calc R U P A 4
H55F H 0.2832 -0.045 1.0393 0.148 Uiso 0.399(2) 1 calc R U P A 4
N8 N 0.2672(13) 0.0725(13) 1.1647(15) 0.070(6) Uani 0.201(5) 1 d D U P A 2
C56 C 0.1888(13) 0.0270(15) 1.1279(16) 0.061(5) Uani 0.201(5) 1 d D U P A 2
C57 C 0.0836(13) -0.0169(14) 1.0849(17) 0.067(6) Uani 0.201(5) 1 d D U P A 2
H57A H 0.087 -0.0847 1.076 0.101 Uiso 0.201(5) 1 calc R U P A 2
H57B H 0.044 0.0069 1.0191 0.101 Uiso 0.201(5) 1 calc R U P A 2
H57C H 0.0504 -0.0019 1.1314 0.101 Uiso 0.201(5) 1 calc R U P A 2
N9 N 0.4258(13) 0.0545(12) 1.3987(15) 0.180(6) Uani 0.5 1 d D U P B -3
C58 C 0.4763(16) 0.0260(15) 1.4845(14) 0.156(6) Uani 0.5 1 d D U P B -3
C59 C 0.5332(13) 0.0089(13) 1.5864(13) 0.153(6) Uani 0.5 1 d D U P B -3
H59A H 0.6035 -0.0038 1.5962 0.23 Uiso 0.5 1 calc R U P B -3
H59B H 0.5021 -0.0451 1.6032 0.23 Uiso 0.5 1 calc R U P B -3
H59C H 0.5335 0.0638 1.6306 0.23 Uiso 0.5 1 calc R U P B -3
H5N H 0.329(2) 0.275(2) 1.000(2) 0.042(10) Uiso 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 121.9(2) . . ?
N1 C1 N3 117.3(2) . . ?
N5 C1 N3 120.8(3) . . ?
C1 N1 N2 103.0(2) . . ?
C8 C3 C4 120.7(3) . . ?
C8 C3 C2 120.7(3) . . ?
C4 C3 C2 118.2(3) . . ?
O1 C4 C3 121.1(2) . . ?
O1 C4 C5 118.5(3) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 C9 123.1(3) . . ?
C4 C5 C9 120.9(3) . . ?
C5 C6 C7 125.5(3) . . ?
C5 C6 H6 117.3 . . ?
C7 C6 H6 117.3 . . ?
C8 C7 C6 116.2(3) . . ?
C8 C7 C13 123.2(3) . . ?
C6 C7 C13 120.6(3) . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C11 C9 C10 109.5(3) . . ?
C11 C9 C12 107.5(2) . . ?
C10 C9 C12 108.0(2) . . ?
C11 C9 C5 110.5(2) . . ?
C10 C9 C5 109.9(2) . . ?
C12 C9 C5 111.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C16 112.5(3) . . ?
C7 C13 C14 109.7(3) . . ?
C16 C13 C14 107.5(3) . . ?
C7 C13 C15 109.4(3) . . ?
C16 C13 C15 108.2(3) . . ?
C14 C13 C15 109.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 119.9(3) . . ?
N6 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C23 C18 C19 119.5(3) . . ?
C23 C18 C17 118.5(3) . . ?
C19 C18 C17 121.9(3) . . ?
O2 C19 C20 118.4(3) . . ?
O2 C19 C18 121.4(2) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 117.0(3) . . ?
C21 C20 C24 121.7(3) . . ?
C19 C20 C24 121.3(2) . . ?
C22 C21 C20 124.7(3) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 C28 121.6(3) . . ?
C21 C22 C28 121.7(3) . . ?
C22 C23 C18 121.9(3) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C26 C24 C27 107.8(2) . . ?
C26 C24 C20 110.6(2) . . ?
C27 C24 C20 111.9(2) . . ?
C26 C24 C25 109.2(3) . . ?
C27 C24 C25 107.0(2) . . ?
C20 C24 C25 110.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 108.6(3) . . ?
C29 C28 C30 108.2(3) . . ?
C31 C28 C30 108.9(3) . . ?
C29 C28 C22 110.7(2) . . ?
C31 C28 C22 108.5(2) . . ?
C30 C28 C22 111.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 122.4(3) . . ?
N4 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C38 119.2(3) . . ?
C34 C33 C32 123.6(3) . . ?
C38 C33 C32 117.2(3) . . ?
O3 C34 C35 118.8(3) . . ?
O3 C34 C33 119.8(3) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 C36 116.7(3) . . ?
C34 C35 C39 121.4(2) . . ?
C36 C35 C39 121.9(3) . . ?
C35 C36 C37 124.1(3) . . ?
C35 C36 H36 117.9 . . ?
C37 C36 H36 117.9 . . ?
C38 C37 C36 117.0(3) . . ?
C38 C37 C43 122.2(3) . . ?
C36 C37 C43 120.8(3) . . ?
C37 C38 C33 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C40 C39 C41 109.8(3) . . ?
C40 C39 C42 106.9(3) . . ?
C41 C39 C42 106.9(3) . . ?
C40 C39 C35 110.0(2) . . ?
C41 C39 C35 110.6(3) . . ?
C42 C39 C35 112.5(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 108.7(3) . . ?
C45 C43 C37 109.1(2) . . ?
C46 C43 C37 111.8(2) . . ?
C45 C43 C44 108.8(3) . . ?
C46 C43 C44 107.7(3) . . ?
C37 C43 C44 110.7(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 B1 N3 114.6(3) . . ?
O1 B1 N2 106.9(2) . . ?
N3 B1 N2 93.8(2) . . ?
O1 B1 C47 113.4(2) . . ?
N3 B1 C47 113.6(3) . . ?
N2 B1 C47 112.7(2) . . ?
C48 C47 C52 116.8(3) . . ?
C48 C47 B1 121.4(3) . . ?
C52 C47 B1 121.8(3) . . ?
C49 C48 C47 121.7(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
C2 N2 N1 123.7(2) . . ?
C2 N2 B1 122.0(2) . . ?
N1 N2 B1 113.7(2) . . ?
N2 C2 C3 118.7(3) . . ?
N2 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C1 N3 N4 119.9(2) . . ?
C1 N3 B1 108.7(2) . . ?
N4 N3 B1 131.3(2) . . ?
C32 N4 N3 115.5(2) . . ?
C1 N5 N6 115.7(2) . . ?
C1 N5 H5N 122(2) . . ?
N6 N5 H5N 116.9(19) . . ?
C17 N6 N5 117.8(2) . . ?
C4 O1 B1 118.2(2) . . ?
C19 O2 H2A 109.5 . . ?
C34 O3 H3 109.5 . . ?
N7 C54 C55 168.0(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7B C54B C55B 165.9(19) . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N8 C56 C57 171(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N9 C58 C59 171(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
C1 N1 1.328(4) . ?
C1 N5 1.359(4) . ?
C1 N3 1.359(3) . ?
N1 N2 1.400(3) . ?
C3 C8 1.393(4) . ?
C3 C4 1.403(4) . ?
C3 C2 1.448(4) . ?
C4 O1 1.359(3) . ?
C4 C5 1.411(4) . ?
C5 C6 1.390(4) . ?
C5 C9 1.539(4) . ?
C6 C7 1.405(4) . ?
C6 H6 0.95 . ?
C7 C8 1.387(4) . ?
C7 C13 1.521(4) . ?
C8 H8 0.95 . ?
C9 C11 1.533(4) . ?
C9 C10 1.535(4) . ?
C9 C12 1.536(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C16 1.524(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.537(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 N6 1.283(3) . ?
C17 C18 1.449(4) . ?
C17 H17 0.95 . ?
C18 C23 1.396(4) . ?
C18 C19 1.416(4) . ?
C19 O2 1.364(3) . ?
C19 C20 1.398(4) . ?
C20 C21 1.395(4) . ?
C20 C24 1.534(4) . ?
C21 C22 1.391(4) . ?
C21 H21 0.95 . ?
C22 C23 1.383(4) . ?
C22 C28 1.537(4) . ?
C23 H23 0.95 . ?
C24 C26 1.530(4) . ?
C24 C27 1.530(4) . ?
C24 C25 1.540(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.526(5) . ?
C28 C31 1.528(4) . ?
C28 C30 1.532(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 N4 1.295(3) . ?
C32 C33 1.455(4) . ?
C32 H32 0.95 . ?
C33 C34 1.401(4) . ?
C33 C38 1.403(4) . ?
C34 O3 1.368(3) . ?
C34 C35 1.391(4) . ?
C35 C36 1.393(4) . ?
C35 C39 1.540(4) . ?
C36 C37 1.405(4) . ?
C36 H36 0.95 . ?
C37 C38 1.376(4) . ?
C37 C43 1.534(4) . ?
C38 H38 0.95 . ?
C39 C40 1.532(4) . ?
C39 C41 1.533(4) . ?
C39 C42 1.535(4) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.519(4) . ?
C43 C46 1.528(4) . ?
C43 C44 1.538(4) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
B1 O1 1.454(4) . ?
B1 N3 1.543(4) . ?
B1 N2 1.567(4) . ?
B1 C47 1.606(5) . ?
C47 C48 1.390(4) . ?
C47 C52 1.399(4) . ?
C48 C49 1.384(5) . ?
C48 H48 0.95 . ?
C49 C50 1.382(5) . ?
C49 H49 0.95 . ?
C50 C51 1.368(5) . ?
C50 H50 0.95 . ?
C51 C52 1.387(4) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
N2 C2 1.285(4) . ?
C2 H2 0.95 . ?
N3 N4 1.372(3) . ?
N5 N6 1.376(3) . ?
N5 H5N 0.96(3) . ?
O2 H2A 0.84 . ?
O3 H3 0.84 . ?
N7 C54 1.147(4) . ?
C54 C55 1.474(4) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
N7B C54B 1.175(11) . ?
C54B C55B 1.554(13) . ?
C55B H55D 0.98 . ?
C55B H55E 0.98 . ?
C55B H55F 0.98 . ?
N8 C56 1.191(14) . ?
C56 C57 1.489(15) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
N9 C58 1.259(13) . ?
C58 C59 1.408(14) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
