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#$Date: 2026-05-04 15:11:28 +0200 (Mon, 04 May 2026) $
#$Revision: 305706 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720979.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_7720979
loop_
_publ_author_name
'Balayan, Kajal'
'Biswas, Arindam'
'Sharma, Himanshu'
'Tiwari, Prabhakar'
'Vanka, Kumar'
'Gonnade, Rajesh G.'
'Rath, Arup K.'
'Sen, Sakya S.'
_publ_section_title
;
 Unveiling the reactivity of N-heterocyclic methylene hydrazines.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5432
_journal_page_last               5436
_journal_paper_doi               10.1039/d6dt00611f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H22 B F15 N4'
_chemical_formula_sum            'C30 H22 B F15 N4'
_chemical_formula_weight         734.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-02-08 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.234(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.473(5)
_cell_length_b                   12.522(7)
_cell_length_c                   23.783(12)
_cell_measurement_reflns_used    8646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      50.567
_cell_measurement_theta_min      5.218
_cell_volume                     3094(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            148157
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.1553
_exptl_absorpt_correction_T_min  0.1171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0766P)²+1.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6203
_reflns_number_total             9027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00611f2.cif
_cod_data_source_block           mo_Kb_tBuCH2_BCF_1_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720979
_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   0.975
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.15920(12) 0.49847(12) 0.61704(6) 0.0739(4) Uani 1 1 d . . . . .
F2 F -0.08271(17) 0.4937(2) 0.56976(11) 0.1386(9) Uani 1 1 d . . . . .
F3 F -0.20594(17) 0.6766(3) 0.53024(11) 0.1624(12) Uani 1 1 d . . . . .
F4 F -0.0885(16) 0.8471(13) 0.5412(7) 0.109(5) Uani 0.5 1 d . . P A 1
F4' F -0.0661(16) 0.8799(13) 0.5379(6) 0.092(3) Uani 0.5 1 d . . P A 2
F5 F 0.16577(14) 0.87248(12) 0.58547(6) 0.0780(4) Uani 1 1 d . . . . .
F6 F 0.55472(11) 0.61839(11) 0.71249(5) 0.0692(4) Uani 1 1 d . . . . .
F7 F 0.70458(12) 0.45386(12) 0.69865(6) 0.0752(4) Uani 1 1 d . . . . .
F8 F 0.66570(13) 0.33357(11) 0.60264(6) 0.0738(4) Uani 1 1 d . . . . .
F9 F 0.46145(14) 0.37883(11) 0.52308(5) 0.0739(4) Uani 1 1 d . . . . .
F10 F 0.30870(12) 0.54082(10) 0.53665(5) 0.0637(3) Uani 1 1 d . . . . .
F12 F 0.56120(12) 0.82252(14) 0.68384(6) 0.0784(4) Uani 1 1 d . . . . .
F13 F 0.72106(14) 0.92815(16) 0.62782(8) 0.1000(5) Uani 1 1 d . . . . .
F14 F 0.67566(15) 0.94796(13) 0.51214(8) 0.0961(6) Uani 1 1 d . . . . .
F15 F 0.45907(18) 0.86127(12) 0.45598(6) 0.0891(5) Uani 1 1 d . . . . .
F16 F 0.29568(14) 0.75603(11) 0.51016(5) 0.0720(4) Uani 1 1 d . . . . .
N1 N 0.11666(15) 0.67529(14) 0.79430(7) 0.0530(4) Uani 1 1 d . . . . .
N2 N 0.31707(16) 0.67886(16) 0.83410(7) 0.0607(4) Uani 1 1 d . . . . .
N3 N 0.28205(13) 0.64739(12) 0.73112(6) 0.0426(3) Uani 1 1 d . . . . .
N4 N 0.30744(12) 0.73018(11) 0.69700(5) 0.0386(3) Uani 1 1 d . . . . .
C1 C 0.24176(16) 0.67209(15) 0.78293(7) 0.0457(4) Uani 1 1 d . . . . .
C2 C 0.2381(3) 0.6877(3) 0.87606(9) 0.0849(8) Uani 1 1 d . . . . .
H2 H 0.265218 0.694081 0.914677 0.102 Uiso 1 1 calc R U . . .
C3 C 0.1168(2) 0.6854(3) 0.85193(10) 0.0783(7) Uani 1 1 d . . . . .
H3 H 0.044273 0.689910 0.870723 0.094 Uiso 1 1 calc R U . . .
C4 C -0.00397(17) 0.66093(17) 0.75310(9) 0.0553(5) Uani 1 1 d . . . . .
C5 C 0.0037(2) 0.55308(19) 0.72462(11) 0.0663(6) Uani 1 1 d . . . . .
H5A H -0.065644 0.546507 0.694341 0.100 Uiso 1 1 calc R U . . .
H5B H -0.002672 0.497370 0.751859 0.100 Uiso 1 1 calc R U . . .
H5C H 0.084385 0.547122 0.709652 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0149(2) 0.7538(2) 0.71196(10) 0.0657(6) Uani 1 1 d . . . . .
H6A H -0.091997 0.746454 0.685813 0.099 Uiso 1 1 calc R U . . .
H6B H 0.058458 0.754354 0.691464 0.099 Uiso 1 1 calc R U . . .
H6C H -0.017918 0.819533 0.732549 0.099 Uiso 1 1 calc R U . . .
C7 C -0.1216(2) 0.6611(2) 0.78570(12) 0.0797(7) Uani 1 1 d . . . . .
H7A H -0.198101 0.649007 0.759776 0.120 Uiso 1 1 calc R U . . .
H7B H -0.127630 0.728970 0.803990 0.120 Uiso 1 1 calc R U . . .
H7C H -0.112431 0.605562 0.813729 0.120 Uiso 1 1 calc R U . . .
C8 C 0.4617(2) 0.6661(2) 0.84578(9) 0.0672(6) Uani 1 1 d . . . . .
C9 C 0.5037(3) 0.6779(4) 0.90962(11) 0.1214(15) Uani 1 1 d . . . . .
H9A H 0.595375 0.669771 0.917305 0.182 Uiso 1 1 calc R U . . .
H9B H 0.462429 0.623925 0.929656 0.182 Uiso 1 1 calc R U . . .
H9C H 0.479510 0.747205 0.921865 0.182 Uiso 1 1 calc R U . . .
C10 C 0.4928(3) 0.5531(2) 0.82693(13) 0.0851(8) Uani 1 1 d . . . . .
H10A H 0.584247 0.545444 0.827813 0.128 Uiso 1 1 calc R U . . .
H10B H 0.451689 0.540978 0.789066 0.128 Uiso 1 1 calc R U . . .
H10C H 0.461951 0.501915 0.852099 0.128 Uiso 1 1 calc R U . . .
C11 C 0.5253(2) 0.75379(19) 0.81539(9) 0.0611(5) Uani 1 1 d . . . . .
H11A H 0.617056 0.745227 0.821900 0.092 Uiso 1 1 calc R U . . .
H11B H 0.502282 0.822031 0.829522 0.092 Uiso 1 1 calc R U . . .
H11C H 0.496850 0.749715 0.775465 0.092 Uiso 1 1 calc R U . . .
C12 C 0.29769(17) 0.83023(15) 0.70906(7) 0.0475(4) Uani 1 1 d . . . . .
H12A H 0.271477 0.850492 0.743436 0.057 Uiso 1 1 calc R U . . .
H12B H 0.316885 0.881976 0.683352 0.057 Uiso 1 1 calc R U . . .
C13 C 0.17880(17) 0.68550(17) 0.60214(7) 0.0506(4) Uani 1 1 d . . . . .
C14 C 0.1075(2) 0.5921(2) 0.59719(9) 0.0645(6) Uani 1 1 d . . . . .
C15 C -0.0204(2) 0.5869(3) 0.57297(13) 0.0924(9) Uani 1 1 d . . . . .
C16 C -0.0817(2) 0.6794(4) 0.55315(13) 0.1031(12) Uani 1 1 d . . . . .
C17 C -0.0175(3) 0.7728(3) 0.55795(10) 0.0871(9) Uani 1 1 d . . . . .
C18 C 0.1094(2) 0.7749(2) 0.58205(8) 0.0639(6) Uani 1 1 d . . . . .
C19 C 0.41494(15) 0.58489(14) 0.62832(7) 0.0409(3) Uani 1 1 d . . . . .
C20 C 0.52162(16) 0.55851(15) 0.66616(7) 0.0463(4) Uani 1 1 d . . . . .
C21 C 0.60433(16) 0.47490(16) 0.65903(8) 0.0507(4) Uani 1 1 d . . . . .
C22 C 0.58558(18) 0.41409(15) 0.61081(8) 0.0521(4) Uani 1 1 d . . . . .
C23 C 0.48254(19) 0.43743(15) 0.57095(8) 0.0510(4) Uani 1 1 d . . . . .
C24 C 0.40179(17) 0.52093(15) 0.57974(7) 0.0465(4) Uani 1 1 d . . . . .
C25 C 0.41654(17) 0.78231(15) 0.60114(7) 0.0467(4) Uani 1 1 d . . . . .
C26 C 0.52820(19) 0.82955(18) 0.62703(9) 0.0561(5) Uani 1 1 d . . . . .
C27 C 0.6152(2) 0.88521(19) 0.59866(11) 0.0657(6) Uani 1 1 d . . . . .
C28 C 0.5919(2) 0.89484(18) 0.54060(11) 0.0668(6) Uani 1 1 d . . . . .
C29 C 0.4831(2) 0.85139(17) 0.51283(9) 0.0627(6) Uani 1 1 d . . . . .
C30 C 0.3985(2) 0.79665(16) 0.54239(8) 0.0539(5) Uani 1 1 d . . . . .
B1 B 0.32884(17) 0.69445(16) 0.63238(7) 0.0407(4) 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 0.0000 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'
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'
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
C1 N1 C3 108.55(17) . . ?
C1 N1 C4 127.67(15) . . ?
C3 N1 C4 123.59(17) . . ?
C1 N2 C2 108.54(18) . . ?
C1 N2 C8 127.50(16) . . ?
C2 N2 C8 123.60(18) . . ?
N4 N3 C1 117.60(14) . . ?
C12 N4 N3 125.34(14) . . ?
C12 N4 B1 119.71(14) . . ?
N3 N4 B1 114.18(13) . . ?
N2 C1 N1 106.33(15) . . ?
N2 C1 N3 126.79(16) . . ?
N1 C1 N3 125.94(16) . . ?
C3 C2 N2 108.3(2) . . ?
C3 C2 H2 125.8 . . ?
N2 C2 H2 125.8 . . ?
C2 C3 N1 108.26(19) . . ?
C2 C3 H3 125.9 . . ?
N1 C3 H3 125.9 . . ?
N1 C4 C6 108.46(17) . . ?
N1 C4 C5 107.98(16) . . ?
C6 C4 C5 113.5(2) . . ?
N1 C4 C7 109.33(18) . . ?
C6 C4 C7 108.96(19) . . ?
C5 C4 C7 108.54(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 N2 109.02(19) . . ?
C11 C8 C10 114.1(2) . . ?
N2 C8 C10 106.74(19) . . ?
C11 C8 C9 108.4(2) . . ?
N2 C8 C9 109.1(2) . . ?
C10 C8 C9 109.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 120.0 . . ?
N4 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 C18 113.50(19) . . ?
C14 C13 B1 124.69(18) . . ?
C18 C13 B1 121.70(19) . . ?
F1 C14 C13 121.01(18) . . ?
F1 C14 C15 115.2(2) . . ?
C13 C14 C15 123.8(3) . . ?
F2 C15 C16 120.8(3) . . ?
F2 C15 C14 120.2(3) . . ?
C16 C15 C14 119.0(3) . . ?
F3 C16 C17 120.2(4) . . ?
F3 C16 C15 120.1(4) . . ?
C17 C16 C15 119.6(2) . . ?
F4 C17 C16 110.8(9) . . ?
F4 C17 C18 129.3(9) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 F4' 127.4(7) . . ?
C18 C17 F4' 112.8(7) . . ?
F5 C18 C17 115.6(2) . . ?
F5 C18 C13 120.12(19) . . ?
C17 C18 C13 124.3(3) . . ?
C20 C19 C24 112.83(15) . . ?
C20 C19 B1 124.24(15) . . ?
C24 C19 B1 121.77(14) . . ?
F6 C20 C21 115.01(15) . . ?
F6 C20 C19 120.31(16) . . ?
C21 C20 C19 124.62(16) . . ?
F7 C21 C22 119.63(17) . . ?
F7 C21 C20 120.53(17) . . ?
C22 C21 C20 119.83(17) . . ?
F8 C22 C21 120.84(17) . . ?
F8 C22 C23 120.71(17) . . ?
C21 C22 C23 118.45(16) . . ?
F9 C23 C22 119.81(16) . . ?
F9 C23 C24 120.18(17) . . ?
C22 C23 C24 120.01(16) . . ?
F10 C24 C23 115.13(15) . . ?
F10 C24 C19 120.65(15) . . ?
C23 C24 C19 124.19(16) . . ?
C26 C25 C30 112.97(17) . . ?
C26 C25 B1 124.47(16) . . ?
C30 C25 B1 121.18(17) . . ?
F12 C26 C25 120.74(17) . . ?
F12 C26 C27 114.6(2) . . ?
C25 C26 C27 124.6(2) . . ?
F13 C27 C28 120.9(2) . . ?
F13 C27 C26 120.0(2) . . ?
C28 C27 C26 119.2(2) . . ?
F14 C28 C29 120.9(2) . . ?
F14 C28 C27 120.1(3) . . ?
C29 C28 C27 119.03(19) . . ?
F15 C29 C28 119.4(2) . . ?
F15 C29 C30 120.3(2) . . ?
C28 C29 C30 120.3(2) . . ?
F16 C30 C29 114.71(18) . . ?
F16 C30 C25 121.36(18) . . ?
C29 C30 C25 123.9(2) . . ?
N4 B1 C13 101.07(12) . . ?
N4 B1 C19 114.89(13) . . ?
C13 B1 C19 114.57(15) . . ?
N4 B1 C25 112.65(14) . . ?
C13 B1 C25 113.53(15) . . ?
C19 B1 C25 100.76(13) . . ?
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 C14 1.352(3) . ?
F2 C15 1.334(4) . ?
F3 C16 1.346(3) . ?
F4 C17 1.226(15) . ?
F4' C17 1.491(15) . ?
F5 C18 1.356(3) . ?
F6 C20 1.342(2) . ?
F7 C21 1.346(2) . ?
F8 C22 1.342(2) . ?
F9 C23 1.349(2) . ?
F10 C24 1.346(2) . ?
F12 C26 1.355(3) . ?
F13 C27 1.344(3) . ?
F14 C28 1.349(2) . ?
F15 C29 1.349(3) . ?
F16 C30 1.341(3) . ?
N1 C1 1.371(2) . ?
N1 C3 1.376(3) . ?
N1 C4 1.509(3) . ?
N2 C1 1.367(2) . ?
N2 C2 1.378(3) . ?
N2 C8 1.514(3) . ?
N3 N4 1.363(2) . ?
N3 C1 1.387(2) . ?
N4 C12 1.292(2) . ?
N4 B1 1.643(2) . ?
C2 C3 1.327(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.515(3) . ?
C4 C5 1.518(3) . ?
C4 C7 1.536(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C11 1.514(3) . ?
C8 C10 1.532(4) . ?
C8 C9 1.534(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C13 C14 1.384(3) . ?
C13 C18 1.386(3) . ?
C13 B1 1.648(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.379(5) . ?
C16 C17 1.347(5) . ?
C17 C18 1.380(3) . ?
C19 C20 1.384(2) . ?
C19 C24 1.398(2) . ?
C19 B1 1.651(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.370(3) . ?
C22 C23 1.375(3) . ?
C23 C24 1.377(3) . ?
C25 C26 1.384(3) . ?
C25 C30 1.398(3) . ?
C25 B1 1.667(3) . ?
C26 C27 1.388(3) . ?
C27 C28 1.377(4) . ?
C28 C29 1.356(4) . ?
C29 C30 1.381(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N3 N4 C12 0.4(2) . . . . ?
C1 N3 N4 B1 -169.46(13) . . . . ?
C2 N2 C1 N1 -0.9(3) . . . . ?
C8 N2 C1 N1 172.4(2) . . . . ?
C2 N2 C1 N3 -170.2(2) . . . . ?
C8 N2 C1 N3 3.0(3) . . . . ?
C3 N1 C1 N2 0.8(2) . . . . ?
C4 N1 C1 N2 -174.23(19) . . . . ?
C3 N1 C1 N3 170.3(2) . . . . ?
C4 N1 C1 N3 -4.8(3) . . . . ?
N4 N3 C1 N2 -95.8(2) . . . . ?
N4 N3 C1 N1 96.9(2) . . . . ?
C1 N2 C2 C3 0.6(3) . . . . ?
C8 N2 C2 C3 -173.0(3) . . . . ?
N2 C2 C3 N1 -0.1(4) . . . . ?
C1 N1 C3 C2 -0.5(3) . . . . ?
C4 N1 C3 C2 174.8(2) . . . . ?
C1 N1 C4 C6 -66.2(2) . . . . ?
C3 N1 C4 C6 119.4(2) . . . . ?
C1 N1 C4 C5 57.2(3) . . . . ?
C3 N1 C4 C5 -117.2(2) . . . . ?
C1 N1 C4 C7 175.1(2) . . . . ?
C3 N1 C4 C7 0.7(3) . . . . ?
C1 N2 C8 C11 63.1(3) . . . . ?
C2 N2 C8 C11 -124.6(3) . . . . ?
C1 N2 C8 C10 -60.6(3) . . . . ?
C2 N2 C8 C10 111.7(3) . . . . ?
C1 N2 C8 C9 -178.8(3) . . . . ?
C2 N2 C8 C9 -6.5(4) . . . . ?
C18 C13 C14 F1 -177.11(18) . . . . ?
B1 C13 C14 F1 -0.9(3) . . . . ?
C18 C13 C14 C15 1.8(3) . . . . ?
B1 C13 C14 C15 178.0(2) . . . . ?
F1 C14 C15 F2 -1.0(4) . . . . ?
C13 C14 C15 F2 -180.0(2) . . . . ?
F1 C14 C15 C16 178.1(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
F2 C15 C16 F3 0.0(5) . . . . ?
C14 C15 C16 F3 -179.1(3) . . . . ?
F2 C15 C16 C17 178.6(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
F3 C16 C17 F4 2.5(9) . . . . ?
C15 C16 C17 F4 -176.1(9) . . . . ?
F3 C16 C17 C18 179.3(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
F3 C16 C17 F4' -3.0(8) . . . . ?
C15 C16 C17 F4' 178.4(7) . . . . ?
F4 C17 C18 F5 -3.3(11) . . . . ?
C16 C17 C18 F5 -179.5(2) . . . . ?
F4' C17 C18 F5 2.5(6) . . . . ?
F4 C17 C18 C13 176.6(10) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
F4' C17 C18 C13 -177.6(6) . . . . ?
C14 C13 C18 F5 178.31(17) . . . . ?
B1 C13 C18 F5 1.9(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
B1 C13 C18 C17 -177.93(18) . . . . ?
C24 C19 C20 F6 173.91(16) . . . . ?
B1 C19 C20 F6 6.0(3) . . . . ?
C24 C19 C20 C21 -3.0(3) . . . . ?
B1 C19 C20 C21 -170.87(17) . . . . ?
F6 C20 C21 F7 4.2(3) . . . . ?
C19 C20 C21 F7 -178.76(18) . . . . ?
F6 C20 C21 C22 -174.65(18) . . . . ?
C19 C20 C21 C22 2.4(3) . . . . ?
F7 C21 C22 F8 0.2(3) . . . . ?
C20 C21 C22 F8 179.04(18) . . . . ?
F7 C21 C22 C23 -179.87(18) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
F8 C22 C23 F9 0.0(3) . . . . ?
C21 C22 C23 F9 -179.88(18) . . . . ?
F8 C22 C23 C24 -179.45(18) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
F9 C23 C24 F10 -3.3(3) . . . . ?
C22 C23 C24 F10 176.21(18) . . . . ?
F9 C23 C24 C19 179.00(18) . . . . ?
C22 C23 C24 C19 -1.5(3) . . . . ?
C20 C19 C24 F10 -175.05(16) . . . . ?
B1 C19 C24 F10 -6.8(3) . . . . ?
C20 C19 C24 C23 2.5(3) . . . . ?
B1 C19 C24 C23 170.75(17) . . . . ?
C30 C25 C26 F12 -179.37(18) . . . . ?
B1 C25 C26 F12 -12.7(3) . . . . ?
C30 C25 C26 C27 -0.4(3) . . . . ?
B1 C25 C26 C27 166.29(19) . . . . ?
F12 C26 C27 F13 -0.9(3) . . . . ?
C25 C26 C27 F13 -180.0(2) . . . . ?
F12 C26 C27 C28 178.58(19) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
F13 C27 C28 F14 0.0(3) . . . . ?
C26 C27 C28 F14 -179.51(19) . . . . ?
F13 C27 C28 C29 -179.3(2) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
F14 C28 C29 F15 0.2(3) . . . . ?
C27 C28 C29 F15 179.46(18) . . . . ?
F14 C28 C29 C30 179.60(18) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
F15 C29 C30 F16 0.3(3) . . . . ?
C28 C29 C30 F16 -179.01(18) . . . . ?
F15 C29 C30 C25 179.66(17) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C26 C25 C30 F16 179.74(17) . . . . ?
B1 C25 C30 F16 12.6(3) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
B1 C25 C30 C29 -166.69(17) . . . . ?
C12 N4 B1 C13 -87.98(18) . . . . ?
N3 N4 B1 C13 82.47(16) . . . . ?
C12 N4 B1 C19 148.11(15) . . . . ?
N3 N4 B1 C19 -41.43(18) . . . . ?
C12 N4 B1 C25 33.5(2) . . . . ?
N3 N4 B1 C25 -156.04(13) . . . . ?
C14 C13 B1 N4 -94.60(19) . . . . ?
C18 C13 B1 N4 81.35(19) . . . . ?
C14 C13 B1 C19 29.5(2) . . . . ?
C18 C13 B1 C19 -154.53(16) . . . . ?
C14 C13 B1 C25 144.53(17) . . . . ?
C18 C13 B1 C25 -39.5(2) . . . . ?
C20 C19 B1 N4 -38.6(2) . . . . ?
C24 C19 B1 N4 154.57(15) . . . . ?
C20 C19 B1 C13 -155.01(16) . . . . ?
C24 C19 B1 C13 38.2(2) . . . . ?
C20 C19 B1 C25 82.74(19) . . . . ?
C24 C19 B1 C25 -84.09(19) . . . . ?
C26 C25 B1 N4 44.4(2) . . . . ?
C30 C25 B1 N4 -149.97(15) . . . . ?
C26 C25 B1 C13 158.53(17) . . . . ?
C30 C25 B1 C13 -35.9(2) . . . . ?
C26 C25 B1 C19 -78.5(2) . . . . ?
C30 C25 B1 C19 87.12(18) . . . . ?
