#------------------------------------------------------------------------------
#$Date: 2026-06-05 17:15:59 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306245 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252091.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_7252091
loop_
_publ_author_name
'Polishchuk, Vladyslav'
'Shishkina, Svitlana'
'Shandura, Mykola'
_publ_section_title
;
 1,3,2-Dioxaborine-based mero-polyanionic dyes: high-extinction
 NIR-absorbing polymethines.
;
_journal_issue                   31
_journal_name_full               'RSC advances'
_journal_page_first              28634
_journal_page_last               28642
_journal_paper_doi               10.1039/d6ra03597c
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C39 H35 B2 F4 N4 O4, C16 H36 N'
_chemical_formula_sum            'C55 H71 B2 F4 N5 O4'
_chemical_formula_weight         963.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_audit_update_record
;
2026-04-22 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.004(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4841(4)
_cell_length_b                   19.6198(5)
_cell_length_c                   23.1211(7)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.23
_cell_volume                     5608.0(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.947
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0566
_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)+(0.0663P)²+4.1841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6660
_reflns_number_total             9869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra03597c2.cif
_cod_data_source_block           B1
_cod_database_code               7252091
_shelx_shelxl_version_number     2016/6
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C47(H47A,
 H47B,H47C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.12258(12) 0.38629(8) 0.40115(7) 0.0545(4) Uani 1 1 d . . . . .
O1 O 0.16968(13) 0.49766(9) 0.43020(7) 0.0383(4) Uani 1 1 d . . . . .
N1 N -0.13471(18) 0.76785(11) 0.43983(10) 0.0474(6) Uani 1 1 d . . . . .
C1 C -0.1760(2) 0.80912(14) 0.39236(14) 0.0507(7) Uani 1 1 d . . . . .
B1 B 0.2096(2) 0.42900(15) 0.41669(12) 0.0384(7) Uani 1 1 d . . . . .
F2 F 0.27160(12) 0.43519(8) 0.37210(6) 0.0478(4) Uani 1 1 d . . . . .
O2 O 0.27935(13) 0.40000(9) 0.46757(7) 0.0391(4) Uani 1 1 d . . . . .
N2 N 0.13767(18) 0.49023(12) 0.63219(10) 0.0479(6) Uani 1 1 d . . . . .
C2 C -0.2529(2) 0.86095(16) 0.39007(17) 0.0648(9) Uani 1 1 d . . . . .
H2 H -0.285696 0.873095 0.423306 0.078 Uiso 1 1 calc R U . . .
B2 B 0.6195(3) 0.17728(17) 0.52544(14) 0.0485(8) Uani 1 1 d . . . . .
F3 F 0.59323(15) 0.14067(9) 0.47606(7) 0.0649(5) Uani 1 1 d . . . . .
O3 O 0.52019(14) 0.21346(9) 0.53832(7) 0.0456(5) Uani 1 1 d . . . . .
N3 N 0.5590(2) 0.23587(13) 0.74350(10) 0.0551(6) Uani 1 1 d . . . . .
C3 C -0.2792(3) 0.89387(18) 0.3370(2) 0.0773(11) Uani 1 1 d . . . . .
H3 H -0.331428 0.929350 0.333902 0.093 Uiso 1 1 calc R U . . .
F4 F 0.69808(14) 0.22541(9) 0.51786(8) 0.0667(5) Uani 1 1 d . . . . .
O4 O 0.66167(15) 0.13175(9) 0.57380(8) 0.0489(5) Uani 1 1 d . . . . .
N4 N 1.05453(16) -0.01535(11) 0.72581(9) 0.0399(5) Uani 1 1 d . . . . .
C4 C -0.2321(3) 0.87690(18) 0.28872(18) 0.0750(11) Uani 1 1 d . . . . .
H4 H -0.252204 0.900687 0.253070 0.090 Uiso 1 1 calc R U . . .
C5 C -0.1548(3) 0.82480(16) 0.29156(15) 0.0651(9) Uani 1 1 d . . . . .
H5 H -0.121892 0.812934 0.258304 0.078 Uiso 1 1 calc R U . . .
C6 C -0.1278(2) 0.79112(14) 0.34411(14) 0.0511(7) Uani 1 1 d . . . . .
C7 C -0.0491(2) 0.73273(14) 0.36031(12) 0.0487(7) Uani 1 1 d . . . . .
C8 C -0.0640(2) 0.71967(13) 0.42386(12) 0.0415(6) Uani 1 1 d . . . . .
C9 C -0.1602(3) 0.77601(16) 0.49880(13) 0.0570(8) Uani 1 1 d . . . . .
H9A H -0.093777 0.785754 0.525380 0.085 Uiso 1 1 calc R U . . .
H9B H -0.192929 0.733942 0.511052 0.085 Uiso 1 1 calc R U . . .
H9C H -0.211189 0.813846 0.499778 0.085 Uiso 1 1 calc R U . . .
C10 C -0.0801(3) 0.67176(16) 0.31993(13) 0.0631(8) Uani 1 1 d . . . . .
H10A H -0.154962 0.658473 0.322436 0.095 Uiso 1 1 calc R U . . .
H10B H -0.031777 0.633405 0.331949 0.095 Uiso 1 1 calc R U . . .
H10C H -0.073288 0.684437 0.279605 0.095 Uiso 1 1 calc R U . . .
C11 C 0.0684(2) 0.75533(18) 0.35798(15) 0.0656(9) Uani 1 1 d . . . . .
H11A H 0.075784 0.770442 0.318327 0.098 Uiso 1 1 calc R U . . .
H11B H 0.117396 0.716935 0.368723 0.098 Uiso 1 1 calc R U . . .
H11C H 0.086879 0.792979 0.385417 0.098 Uiso 1 1 calc R U . . .
C12 C -0.01741(19) 0.67151(13) 0.46269(11) 0.0393(6) Uani 1 1 d . . . . .
H12 H -0.032057 0.675513 0.501776 0.047 Uiso 1 1 calc R U . . .
C13 C 0.04971(19) 0.61683(13) 0.45092(11) 0.0370(6) Uani 1 1 d . . . . .
H13 H 0.070790 0.612830 0.413141 0.044 Uiso 1 1 calc R U . . .
C14 C 0.08510(18) 0.56948(12) 0.49256(11) 0.0353(6) Uani 1 1 d . . . . .
H14 H 0.067207 0.576527 0.530723 0.042 Uiso 1 1 calc R U . . .
C15 C 0.14659(18) 0.51053(12) 0.48326(10) 0.0329(5) Uani 1 1 d . . . . .
C16 C 0.18530(18) 0.46629(12) 0.52926(10) 0.0326(5) Uani 1 1 d . . . . .
C17 C 0.25510(17) 0.41039(12) 0.52108(10) 0.0331(5) Uani 1 1 d . . . . .
C18 C 0.15754(18) 0.47905(12) 0.58609(11) 0.0354(6) Uani 1 1 d . . . . .
C19 C 0.30240(19) 0.36893(13) 0.56657(11) 0.0363(6) Uani 1 1 d . . . . .
H19 H 0.285410 0.376995 0.604771 0.044 Uiso 1 1 calc R U . . .
C20 C 0.37339(19) 0.31628(13) 0.55844(11) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.384934 0.306539 0.519534 0.045 Uiso 1 1 calc R U . . .
C21 C 0.42847(19) 0.27703(13) 0.60253(11) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.412192 0.282770 0.641169 0.045 Uiso 1 1 calc R U . . .
C22 C 0.50742(19) 0.22902(12) 0.59274(10) 0.0362(6) Uani 1 1 d . . . . .
C23 C 0.5764(2) 0.19753(12) 0.63897(10) 0.0361(6) Uani 1 1 d . . . . .
C24 C 0.6543(2) 0.14896(13) 0.62839(11) 0.0385(6) Uani 1 1 d . . . . .
C25 C 0.5677(2) 0.21774(13) 0.69683(11) 0.0399(6) Uani 1 1 d . . . . .
C26 C 0.7262(2) 0.11672(13) 0.67282(11) 0.0404(6) Uani 1 1 d . . . . .
H26 H 0.718644 0.125000 0.712531 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8066(2) 0.07384(13) 0.66007(11) 0.0420(6) Uani 1 1 d . . . . .
H27 H 0.806877 0.062592 0.620130 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8878(2) 0.04523(13) 0.70020(12) 0.0419(6) Uani 1 1 d . . . . .
H28 H 0.884373 0.052602 0.740506 0.050 Uiso 1 1 calc R U . . .
C29 C 0.9730(2) 0.00696(12) 0.68569(10) 0.0369(6) Uani 1 1 d . . . . .
C30 C 0.9947(2) -0.01708(14) 0.62515(11) 0.0451(6) Uani 1 1 d . . . . .
C31 C 1.1019(2) -0.05392(14) 0.64040(12) 0.0483(7) Uani 1 1 d . . . . .
C32 C 1.1666(3) -0.08717(17) 0.60549(15) 0.0707(10) Uani 1 1 d . . . . .
H32 H 1.146794 -0.088775 0.564324 0.085 Uiso 1 1 calc R U . . .
C33 C 1.2611(3) -0.11817(19) 0.63166(17) 0.0779(11) Uani 1 1 d . . . . .
H33 H 1.306085 -0.141164 0.608054 0.093 Uiso 1 1 calc R U . . .
C34 C 1.2905(3) -0.11610(18) 0.69111(17) 0.0710(10) Uani 1 1 d . . . . .
H34 H 1.355551 -0.137600 0.708009 0.085 Uiso 1 1 calc R U . . .
C35 C 1.2266(2) -0.08312(15) 0.72684(14) 0.0551(7) Uani 1 1 d . . . . .
H35 H 1.246364 -0.081720 0.768017 0.066 Uiso 1 1 calc R U . . .
C36 C 1.1329(2) -0.05233(13) 0.70017(11) 0.0424(6) Uani 1 1 d . . . . .
C37 C 1.0062(3) 0.04226(16) 0.58341(12) 0.0566(8) Uani 1 1 d . . . . .
H37A H 0.934418 0.060512 0.568847 0.085 Uiso 1 1 calc R U . . .
H37B H 1.040883 0.026064 0.550474 0.085 Uiso 1 1 calc R U . . .
H37C H 1.050577 0.078163 0.604207 0.085 Uiso 1 1 calc R U . . .
C38 C 0.9079(3) -0.06728(17) 0.59814(15) 0.0679(9) Uani 1 1 d . . . . .
H38A H 0.903484 -0.105512 0.624973 0.102 Uiso 1 1 calc R U . . .
H38B H 0.926948 -0.084403 0.561067 0.102 Uiso 1 1 calc R U . . .
H38C H 0.837849 -0.044041 0.591085 0.102 Uiso 1 1 calc R U . . .
C39 C 1.0659(2) 0.00143(16) 0.78766(11) 0.0486(7) Uani 1 1 d . . . . .
H39A H 1.072675 0.050928 0.792573 0.073 Uiso 1 1 calc R U . . .
H39B H 1.130705 -0.020799 0.808048 0.073 Uiso 1 1 calc R U . . .
H39C H 1.002067 -0.014529 0.804007 0.073 Uiso 1 1 calc R U . . .
N5 N 0.58985(16) 0.36221(10) 0.39371(8) 0.0369(5) Uani 1 1 d . . . . .
C40 C 0.5392(2) 0.29198(13) 0.39276(11) 0.0420(6) Uani 1 1 d . . . . .
H40A H 0.571622 0.263709 0.364240 0.050 Uiso 1 1 calc R U . . .
H40B H 0.559432 0.271048 0.431708 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4175(2) 0.28840(15) 0.37768(14) 0.0552(7) Uani 1 1 d . . . . .
H41A H 0.383213 0.314635 0.406750 0.066 Uiso 1 1 calc R U . . .
H41B H 0.395351 0.309100 0.338799 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3799(3) 0.21583(18) 0.37716(18) 0.0796(11) Uani 1 1 d . . . . .
H42A H 0.426001 0.187949 0.354807 0.096 Uiso 1 1 calc R U . . .
H42B H 0.389102 0.198436 0.417740 0.096 Uiso 1 1 calc R U . . .
C43 C 0.2652(3) 0.2075(2) 0.3511(2) 0.1090(16) Uani 1 1 d . . . . .
H43A H 0.256855 0.220489 0.309776 0.163 Uiso 1 1 calc R U . . .
H43B H 0.219389 0.236658 0.371776 0.163 Uiso 1 1 calc R U . . .
H43C H 0.243672 0.159777 0.354468 0.163 Uiso 1 1 calc R U . . .
C44 C 0.5626(2) 0.40458(13) 0.44521(10) 0.0389(6) Uani 1 1 d . . . . .
H44A H 0.587650 0.451829 0.440295 0.047 Uiso 1 1 calc R U . . .
H44B H 0.482912 0.406102 0.443235 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6097(2) 0.38035(13) 0.50551(10) 0.0385(6) Uani 1 1 d . . . . .
H45A H 0.689402 0.377050 0.508158 0.046 Uiso 1 1 calc R U . . .
H45B H 0.581226 0.334481 0.512627 0.046 Uiso 1 1 calc R U . . .
C46 C 0.5804(2) 0.42981(14) 0.55157(11) 0.0428(6) Uani 1 1 d . . . . .
H46A H 0.605534 0.476057 0.542861 0.051 Uiso 1 1 calc R U . . .
H46B H 0.500721 0.431424 0.549690 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6303(2) 0.40965(16) 0.61298(11) 0.0517(7) Uani 1 1 d . . . . .
H47A H 0.709038 0.406469 0.614731 0.077 Uiso 1 1 calc R U . . .
H47B H 0.601442 0.365381 0.622933 0.077 Uiso 1 1 calc R U . . .
H47C H 0.612614 0.444119 0.640828 0.077 Uiso 1 1 calc R U . . .
C48 C 0.71205(19) 0.35318(13) 0.40065(10) 0.0385(6) Uani 1 1 d . . . . .
H48A H 0.745946 0.398281 0.409519 0.046 Uiso 1 1 calc R U . . .
H48B H 0.733738 0.323549 0.434940 0.046 Uiso 1 1 calc R U . . .
C49 C 0.7583(2) 0.32322(16) 0.34905(11) 0.0483(7) Uani 1 1 d . . . . .
H49A H 0.719439 0.280664 0.336283 0.058 Uiso 1 1 calc R U . . .
H49B H 0.748568 0.355801 0.316043 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8774(2) 0.30822(19) 0.36602(13) 0.0635(9) Uani 1 1 d . . . . .
H50A H 0.915740 0.351323 0.377570 0.076 Uiso 1 1 calc R U . . .
H50B H 0.886449 0.277605 0.400395 0.076 Uiso 1 1 calc R U . . .
C51 C 0.9286(3) 0.2755(2) 0.31772(16) 0.0784(11) Uani 1 1 d . . . . .
H51A H 0.923611 0.306648 0.284280 0.118 Uiso 1 1 calc R U . . .
H51B H 0.890716 0.232996 0.305792 0.118 Uiso 1 1 calc R U . . .
H51C H 1.004805 0.265735 0.331624 0.118 Uiso 1 1 calc R U . . .
C52 C 0.5455(2) 0.39950(14) 0.33765(11) 0.0432(6) Uani 1 1 d . . . . .
H52A H 0.552637 0.369063 0.304245 0.052 Uiso 1 1 calc R U . . .
H52B H 0.467327 0.407601 0.337963 0.052 Uiso 1 1 calc R U . . .
C53 C 0.5982(2) 0.46685(15) 0.32704(12) 0.0506(7) Uani 1 1 d . . . . .
H53A H 0.676745 0.459931 0.327099 0.061 Uiso 1 1 calc R U . . .
H53B H 0.588498 0.498895 0.358981 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5488(3) 0.49743(16) 0.26872(13) 0.0581(8) Uani 1 1 d . . . . .
H54A H 0.560740 0.465884 0.236811 0.070 Uiso 1 1 calc R U . . .
H54B H 0.469793 0.502487 0.268236 0.070 Uiso 1 1 calc R U . . .
C55 C 0.5972(4) 0.5662(2) 0.25785(17) 0.0920(13) Uani 1 1 d . . . . .
H55A H 0.565780 0.583024 0.219283 0.138 Uiso 1 1 calc R U . . .
H55B H 0.675675 0.561647 0.259311 0.138 Uiso 1 1 calc R U . . .
H55C H 0.581371 0.598434 0.287911 0.138 Uiso 1 1 calc R 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'
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
C15 O1 B1 119.42(19) . . ?
C1 N1 C9 124.5(2) . . ?
C8 N1 C1 111.4(2) . . ?
C8 N1 C9 124.0(2) . . ?
C2 C1 N1 128.8(3) . . ?
C6 C1 N1 109.2(2) . . ?
C6 C1 C2 122.0(3) . . ?
F1 B1 O1 109.3(2) . . ?
F1 B1 O2 109.2(2) . . ?
F2 B1 F1 111.3(2) . . ?
F2 B1 O1 108.5(2) . . ?
F2 B1 O2 107.5(2) . . ?
O2 B1 O1 111.1(2) . . ?
C17 O2 B1 119.79(19) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 H2 121.6 . . ?
F3 B2 O3 108.1(2) . . ?
F3 B2 F4 110.3(3) . . ?
F3 B2 O4 109.8(2) . . ?
F4 B2 O3 108.8(2) . . ?
F4 B2 O4 108.9(2) . . ?
O4 B2 O3 110.9(2) . . ?
C22 O3 B2 120.8(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C24 O4 B2 120.4(2) . . ?
C29 N4 C36 112.2(2) . . ?
C29 N4 C39 124.3(2) . . ?
C36 N4 C39 123.4(2) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C7 109.4(2) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 130.3(3) . . ?
C6 C7 C8 101.7(2) . . ?
C6 C7 C10 109.8(2) . . ?
C6 C7 C11 111.1(2) . . ?
C8 C7 C10 113.6(2) . . ?
C8 C7 C11 109.0(2) . . ?
C10 C7 C11 111.3(3) . . ?
N1 C8 C7 108.1(2) . . ?
C12 C8 N1 121.6(2) . . ?
C12 C8 C7 130.2(2) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 116.4 . . ?
C8 C12 C13 127.2(2) . . ?
C13 C12 H12 116.4 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 117.4 . . ?
C13 C14 C15 125.1(2) . . ?
C15 C14 H14 117.4 . . ?
O1 C15 C14 119.2(2) . . ?
O1 C15 C16 119.2(2) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 C18 119.1(2) . . ?
C18 C16 C17 119.1(2) . . ?
O2 C17 C16 117.6(2) . . ?
O2 C17 C19 119.0(2) . . ?
C19 C17 C16 123.4(2) . . ?
N2 C18 C16 178.2(3) . . ?
C17 C19 H19 118.6 . . ?
C20 C19 C17 122.8(2) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 117.4 . . ?
C21 C20 C19 125.1(2) . . ?
C21 C20 H20 117.4 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.9(2) . . ?
C22 C21 H21 118.6 . . ?
O3 C22 C21 119.2(2) . . ?
O3 C22 C23 118.3(2) . . ?
C21 C22 C23 122.5(2) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 C25 120.0(2) . . ?
C25 C23 C22 118.2(2) . . ?
O4 C24 C23 118.7(2) . . ?
O4 C24 C26 117.2(2) . . ?
C23 C24 C26 124.1(2) . . ?
N3 C25 C23 178.1(3) . . ?
C24 C26 H26 119.1 . . ?
C27 C26 C24 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 116.9 . . ?
C26 C27 C28 126.2(2) . . ?
C28 C27 H27 116.9 . . ?
C27 C28 H28 117.6 . . ?
C29 C28 C27 124.8(2) . . ?
C29 C28 H28 117.6 . . ?
N4 C29 C28 122.8(2) . . ?
N4 C29 C30 108.3(2) . . ?
C28 C29 C30 128.9(2) . . ?
C31 C30 C29 101.3(2) . . ?
C31 C30 C37 110.6(2) . . ?
C31 C30 C38 109.8(2) . . ?
C37 C30 C29 112.6(2) . . ?
C37 C30 C38 110.8(2) . . ?
C38 C30 C29 111.4(2) . . ?
C32 C31 C30 131.0(3) . . ?
C36 C31 C30 109.7(2) . . ?
C36 C31 C32 119.3(3) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 121.3 . . ?
C36 C35 C34 117.3(3) . . ?
C36 C35 H35 121.3 . . ?
C31 C36 N4 108.5(2) . . ?
C31 C36 C35 122.5(3) . . ?
C35 C36 N4 129.0(2) . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N5 C44 111.61(19) . . ?
C40 N5 C48 107.80(18) . . ?
C40 N5 C52 108.84(19) . . ?
C48 N5 C44 108.04(18) . . ?
C48 N5 C52 112.68(19) . . ?
C52 N5 C44 107.91(18) . . ?
N5 C40 H40A 108.1 . . ?
N5 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C41 C40 N5 116.7(2) . . ?
C41 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 C40 110.4(3) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 113.1(3) . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 108.2 . . ?
N5 C44 H44B 108.2 . . ?
H44A C44 H44B 107.3 . . ?
C45 C44 N5 116.5(2) . . ?
C45 C44 H44A 108.2 . . ?
C45 C44 H44B 108.2 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C44 C45 C46 110.1(2) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 112.3(2) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 H48A 108.1 . . ?
N5 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C49 C48 N5 116.7(2) . . ?
C49 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 C48 109.9(2) . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C49 113.2(3) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 108.2 . . ?
N5 C52 H52B 108.2 . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 N5 116.3(2) . . ?
C53 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.9(2) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 112.1(3) . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
F1 B1 1.380(3) . ?
O1 B1 1.485(3) . ?
O1 C15 1.323(3) . ?
N1 C1 1.403(3) . ?
N1 C8 1.378(3) . ?
N1 C9 1.452(4) . ?
C1 C2 1.395(4) . ?
C1 C6 1.385(4) . ?
B1 F2 1.378(3) . ?
B1 O2 1.477(3) . ?
O2 C17 1.330(3) . ?
N2 C18 1.148(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
B2 F3 1.350(4) . ?
B2 O3 1.494(4) . ?
B2 F4 1.390(4) . ?
B2 O4 1.470(4) . ?
O3 C22 1.326(3) . ?
N3 C25 1.156(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
O4 C24 1.322(3) . ?
N4 C29 1.351(3) . ?
N4 C36 1.413(3) . ?
N4 C39 1.455(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 C7 1.521(4) . ?
C7 C8 1.528(4) . ?
C7 C10 1.533(4) . ?
C7 C11 1.541(4) . ?
C8 C12 1.375(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.411(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.421(3) . ?
C15 C16 1.405(3) . ?
C16 C17 1.430(3) . ?
C16 C18 1.427(3) . ?
C17 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(3) . ?
C22 C23 1.418(3) . ?
C23 C24 1.407(3) . ?
C23 C25 1.414(4) . ?
C24 C26 1.416(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 C30 1.537(3) . ?
C30 C31 1.518(4) . ?
C30 C37 1.531(4) . ?
C30 C38 1.532(4) . ?
C31 C32 1.383(4) . ?
C31 C36 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N5 C40 1.515(3) . ?
N5 C44 1.529(3) . ?
N5 C48 1.522(3) . ?
N5 C52 1.524(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.513(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.499(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.483(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.512(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.521(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.515(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.512(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.505(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.511(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.513(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
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 O2 C17 -82.9(3) . . . . ?
O1 B1 O2 C17 37.7(3) . . . . ?
O1 C15 C16 C17 4.3(3) . . . . ?
O1 C15 C16 C18 -178.1(2) . . . . ?
N1 C1 C2 C3 -180.0(3) . . . . ?
N1 C1 C6 C5 -179.8(3) . . . . ?
N1 C1 C6 C7 0.7(3) . . . . ?
N1 C8 C12 C13 175.1(2) . . . . ?
C1 N1 C8 C7 4.6(3) . . . . ?
C1 N1 C8 C12 -176.9(2) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C6 C7 C8 1.8(3) . . . . ?
C1 C6 C7 C10 122.4(3) . . . . ?
C1 C6 C7 C11 -114.0(3) . . . . ?
B1 O1 C15 C14 -165.2(2) . . . . ?
B1 O1 C15 C16 16.1(3) . . . . ?
B1 O2 C17 C16 -20.1(3) . . . . ?
B1 O2 C17 C19 163.0(2) . . . . ?
F2 B1 O2 C17 156.3(2) . . . . ?
O2 C17 C19 C20 -0.8(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
B2 O3 C22 C21 164.2(2) . . . . ?
B2 O3 C22 C23 -14.2(4) . . . . ?
B2 O4 C24 C23 21.2(4) . . . . ?
B2 O4 C24 C26 -158.9(3) . . . . ?
F3 B2 O3 C22 151.7(2) . . . . ?
F3 B2 O4 C24 -154.2(2) . . . . ?
O3 B2 O4 C24 -34.8(4) . . . . ?
O3 C22 C23 C24 -2.3(4) . . . . ?
O3 C22 C23 C25 175.7(2) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
F4 B2 O3 C22 -88.5(3) . . . . ?
F4 B2 O4 C24 84.9(3) . . . . ?
O4 B2 O3 C22 31.3(4) . . . . ?
O4 C24 C26 C27 5.5(4) . . . . ?
N4 C29 C30 C31 -1.3(3) . . . . ?
N4 C29 C30 C37 -119.4(3) . . . . ?
N4 C29 C30 C38 115.4(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C5 C6 C7 C10 -57.0(4) . . . . ?
C5 C6 C7 C11 66.5(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C7 C8 N1 -3.8(3) . . . . ?
C6 C7 C8 C12 177.9(3) . . . . ?
C7 C8 C12 C13 -6.7(5) . . . . ?
C8 N1 C1 C2 176.6(3) . . . . ?
C8 N1 C1 C6 -3.4(3) . . . . ?
C8 C12 C13 C14 -175.4(2) . . . . ?
C9 N1 C1 C2 -5.3(5) . . . . ?
C9 N1 C1 C6 174.7(3) . . . . ?
C9 N1 C8 C7 -173.6(2) . . . . ?
C9 N1 C8 C12 4.9(4) . . . . ?
C10 C7 C8 N1 -121.6(3) . . . . ?
C10 C7 C8 C12 60.1(4) . . . . ?
C11 C7 C8 N1 113.6(3) . . . . ?
C11 C7 C8 C12 -64.7(4) . . . . ?
C12 C13 C14 C15 175.5(2) . . . . ?
C13 C14 C15 O1 -2.5(4) . . . . ?
C13 C14 C15 C16 176.2(2) . . . . ?
C14 C15 C16 C17 -174.4(2) . . . . ?
C14 C15 C16 C18 3.2(3) . . . . ?
C15 O1 B1 F1 85.1(3) . . . . ?
C15 O1 B1 F2 -153.4(2) . . . . ?
C15 O1 B1 O2 -35.5(3) . . . . ?
C15 C16 C17 O2 -2.4(3) . . . . ?
C15 C16 C17 C19 174.4(2) . . . . ?
C16 C17 C19 C20 -177.5(2) . . . . ?
C17 C19 C20 C21 175.0(2) . . . . ?
C18 C16 C17 O2 -180.0(2) . . . . ?
C18 C16 C17 C19 -3.2(4) . . . . ?
C19 C20 C21 C22 -173.4(2) . . . . ?
C20 C21 C22 O3 -9.5(4) . . . . ?
C20 C21 C22 C23 168.9(2) . . . . ?
C21 C22 C23 C24 179.3(2) . . . . ?
C21 C22 C23 C25 -2.7(4) . . . . ?
C22 C23 C24 O4 -1.1(4) . . . . ?
C22 C23 C24 C26 179.0(2) . . . . ?
C23 C24 C26 C27 -174.6(2) . . . . ?
C24 C26 C27 C28 173.1(3) . . . . ?
C25 C23 C24 O4 -179.0(2) . . . . ?
C25 C23 C24 C26 1.1(4) . . . . ?
C26 C27 C28 C29 -174.2(3) . . . . ?
C27 C28 C29 N4 174.7(3) . . . . ?
C27 C28 C29 C30 -4.7(4) . . . . ?
C28 C29 C30 C31 178.2(3) . . . . ?
C28 C29 C30 C37 60.0(4) . . . . ?
C28 C29 C30 C38 -65.1(4) . . . . ?
C29 N4 C36 C31 0.5(3) . . . . ?
C29 N4 C36 C35 -179.6(3) . . . . ?
C29 C30 C31 C32 -179.5(3) . . . . ?
C29 C30 C31 C36 1.6(3) . . . . ?
C30 C31 C32 C33 -178.7(3) . . . . ?
C30 C31 C36 N4 -1.4(3) . . . . ?
C30 C31 C36 C35 178.7(3) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C31 C36 N4 179.6(3) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 N4 -179.5(3) . . . . ?
C34 C35 C36 C31 0.4(5) . . . . ?
C36 N4 C29 C28 -178.9(2) . . . . ?
C36 N4 C29 C30 0.6(3) . . . . ?
C36 C31 C32 C33 0.1(5) . . . . ?
C37 C30 C31 C32 -59.9(4) . . . . ?
C37 C30 C31 C36 121.2(3) . . . . ?
C38 C30 C31 C32 62.6(4) . . . . ?
C38 C30 C31 C36 -116.2(3) . . . . ?
C39 N4 C29 C28 -3.9(4) . . . . ?
C39 N4 C29 C30 175.6(2) . . . . ?
C39 N4 C36 C31 -174.6(2) . . . . ?
C39 N4 C36 C35 5.3(4) . . . . ?
N5 C40 C41 C42 178.7(3) . . . . ?
N5 C44 C45 C46 176.9(2) . . . . ?
N5 C48 C49 C50 -171.8(2) . . . . ?
N5 C52 C53 C54 178.1(2) . . . . ?
C40 N5 C44 C45 66.7(3) . . . . ?
C40 N5 C48 C49 69.5(3) . . . . ?
C40 N5 C52 C53 -171.9(2) . . . . ?
C40 C41 C42 C43 -168.2(3) . . . . ?
C44 N5 C40 C41 69.8(3) . . . . ?
C44 N5 C48 C49 -169.7(2) . . . . ?
C44 N5 C52 C53 66.8(3) . . . . ?
C44 C45 C46 C47 -177.3(2) . . . . ?
C48 N5 C40 C41 -171.7(2) . . . . ?
C48 N5 C44 C45 -51.7(3) . . . . ?
C48 N5 C52 C53 -52.4(3) . . . . ?
C48 C49 C50 C51 177.6(3) . . . . ?
C52 N5 C40 C41 -49.1(3) . . . . ?
C52 N5 C44 C45 -173.8(2) . . . . ?
C52 N5 C48 C49 -50.6(3) . . . . ?
C52 C53 C54 C55 177.9(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.090 0.184 0.497 20.7 0.0 ?
2 -0.090 0.316 0.997 20.7 0.0 ?
3 0.090 0.684 0.003 20.7 0.0 ?
4 0.090 0.816 0.503 20.7 0.0 ?
5 0.500 0.000 0.500 231.1 50.1 ?
6 0.500 0.500 0.000 231.1 50.1 ?
7 0.330 0.215 0.221 13.5 0.0 ?
8 0.330 0.285 0.721 13.5 0.0 ?
9 0.670 0.715 0.279 13.5 0.0 ?
10 0.670 0.785 0.779 13.5 0.0 ?
