#------------------------------------------------------------------------------
#$Date: 2026-04-02 00:00:14 +0200 (Thu 02 de Apr de 2026) $
#$Revision: 305240 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/56/7135695.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_7135695
loop_
_publ_author_name
'Gao, Ying'
'Guo, Xiaoyu'
'Xie, Bingjie'
'Miao, Jingsheng'
'Zou, Yang'
'Yang, Chuluo'
_publ_section_title
;
 Triazatruxene Decorated Multi-Resonance Emitter with Hybrid Short-and
 Long-Range Charge-Transfer Excited States Enables Efficient Narrowband
 Deep-Blue Electroluminescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00501B
_journal_year                    2026
_chemical_formula_moiety         'C72 H59 B N4 O'
_chemical_formula_sum            'C72 H59 B N4 O'
_chemical_formula_weight         1007.04
_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             2026-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-03-11 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.362(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.7022(14)
_cell_length_b                   6.8431(3)
_cell_length_c                   25.6062(11)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    102.0
_cell_measurement_theta_max      68.308
_cell_measurement_theta_min      2.719
_cell_volume                     5695.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      102.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex-III CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            140256
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.536
_diffrn_reflns_theta_min         2.719
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.8619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0619
_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)+(0.0579P)²+13.6245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8862
_reflns_number_total             10430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00501b2.cif
_cod_data_source_block           cu_260307i_ycl_gy_bontat
_cod_database_code               7135695
_shelx_shelxl_version_number     2014/7
_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   0.995
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C13(H13), C15(H15), C23(H23), C24(H24), C26(H26),
 C33(H33), C35(H35), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52),
  C53(H53), C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18B,H18A,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C)
;
_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
O1 O 0.73690(5) 0.8570(3) 0.29552(7) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.82754(6) 0.3618(3) 0.37777(8) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.67889(6) 0.2705(3) 0.35329(8) 0.0189(5) Uani 1 1 d . . . . .
N3 N 0.70478(7) 0.0515(3) 0.53234(9) 0.0206(5) Uani 1 1 d . . . . .
N4 N 0.60817(7) -0.2948(3) 0.41105(9) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.86245(8) 0.4592(4) 0.36488(10) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.89783(8) 0.3557(4) 0.38430(10) 0.0182(5) Uani 1 1 d . . . . .
C3 C 0.88423(8) 0.1913(4) 0.41374(10) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.84096(8) 0.1994(4) 0.41006(10) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.81981(9) 0.0729(5) 0.43984(12) 0.0293(7) Uani 1 1 d . . . . .
H5 H 0.7907 0.0777 0.4385 0.035 Uiso 1 1 calc R U . . .
C6 C 0.84265(9) -0.0609(5) 0.47165(12) 0.0308(7) Uani 1 1 d . . . . .
H6 H 0.8283 -0.1481 0.4920 0.037 Uiso 1 1 calc R U . . .
C7 C 0.88571(9) -0.0752(4) 0.47567(11) 0.0230(6) Uani 1 1 d . . . . .
C8 C 0.90621(8) 0.0548(4) 0.44593(10) 0.0202(6) Uani 1 1 d . . . . .
H8 H 0.9354 0.0504 0.4476 0.024 Uiso 1 1 calc R U . . .
C9 C 0.90842(9) -0.2174(4) 0.51499(11) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.88749(10) -0.4182(5) 0.51243(13) 0.0339(7) Uani 1 1 d . . . . .
H10A H 0.8592 -0.4046 0.5213 0.051 Uiso 1 1 calc R U . . .
H10B H 0.9028 -0.5068 0.5375 0.051 Uiso 1 1 calc R U . . .
H10C H 0.8871 -0.4714 0.4768 0.051 Uiso 1 1 calc R U . . .
C11 C 0.95327(10) -0.2457(5) 0.50483(14) 0.0387(8) Uani 1 1 d . . . . .
H11A H 0.9543 -0.2891 0.4685 0.058 Uiso 1 1 calc R U . . .
H11B H 0.9662 -0.3445 0.5290 0.058 Uiso 1 1 calc R U . . .
H11C H 0.9681 -0.1217 0.5104 0.058 Uiso 1 1 calc R U . . .
C12 C 0.90753(11) -0.1335(5) 0.57035(12) 0.0378(8) Uani 1 1 d . . . . .
H12A H 0.9209 -0.0053 0.5725 0.057 Uiso 1 1 calc R U . . .
H12B H 0.9222 -0.2220 0.5961 0.057 Uiso 1 1 calc R U . . .
H12C H 0.8789 -0.1197 0.5778 0.057 Uiso 1 1 calc R U . . .
C13 C 0.93632(8) 0.4278(4) 0.37589(10) 0.0198(6) Uani 1 1 d . . . . .
H13 H 0.9605 0.3572 0.3884 0.024 Uiso 1 1 calc R U . . .
C14 C 0.93952(8) 0.6042(4) 0.34898(10) 0.0206(6) Uani 1 1 d . . . . .
C15 C 0.90317(8) 0.7049(4) 0.33192(11) 0.0204(6) Uani 1 1 d . . . . .
H15 H 0.9055 0.8268 0.3148 0.024 Uiso 1 1 calc R U . . .
C16 C 0.86336(8) 0.6377(4) 0.33847(10) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.98074(8) 0.6875(4) 0.33582(11) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.98699(9) 0.8972(5) 0.35658(12) 0.0303(7) Uani 1 1 d . . . . .
H18B H 1.0130 0.9490 0.3466 0.045 Uiso 1 1 calc R U . . .
H18A H 0.9878 0.8970 0.3950 0.045 Uiso 1 1 calc R U . . .
H18C H 0.9642 0.9795 0.3414 0.045 Uiso 1 1 calc R U . . .
C19 C 1.01713(9) 0.5630(5) 0.35869(15) 0.0398(9) Uani 1 1 d . . . . .
H19A H 1.0186 0.5636 0.3971 0.060 Uiso 1 1 calc R U . . .
H19B H 1.0426 0.6169 0.3479 0.060 Uiso 1 1 calc R U . . .
H19C H 1.0135 0.4286 0.3458 0.060 Uiso 1 1 calc R U . . .
C20 C 0.98048(9) 0.6900(5) 0.27574(11) 0.0273(6) Uani 1 1 d . . . . .
H20A H 0.9754 0.5577 0.2619 0.041 Uiso 1 1 calc R U . . .
H20B H 1.0072 0.7362 0.2667 0.041 Uiso 1 1 calc R U . . .
H20C H 0.9587 0.7777 0.2603 0.041 Uiso 1 1 calc R U . . .
C21 C 0.80967(8) 0.9129(4) 0.28705(10) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.76824(8) 0.9618(4) 0.27639(10) 0.0174(5) Uani 1 1 d . . . . .
C23 C 0.75493(8) 1.1190(4) 0.24464(10) 0.0198(5) Uani 1 1 d . . . . .
H23 H 0.7265 1.1502 0.2387 0.024 Uiso 1 1 calc R U . . .
C24 C 0.78339(8) 1.2292(4) 0.22180(10) 0.0203(6) Uani 1 1 d . . . . .
H24 H 0.7743 1.3370 0.2002 0.024 Uiso 1 1 calc R U . . .
C25 C 0.82559(8) 1.1860(4) 0.22973(10) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.83736(8) 1.0306(4) 0.26244(11) 0.0209(6) Uani 1 1 d . . . . .
H26 H 0.8659 1.0011 0.2688 0.025 Uiso 1 1 calc R U . . .
C27 C 0.85698(8) 1.2955(4) 0.20002(11) 0.0210(6) Uani 1 1 d . . . . .
C28 C 0.89997(8) 1.2938(5) 0.23068(12) 0.0262(6) Uani 1 1 d . . . . .
H28A H 0.8984 1.3452 0.2661 0.039 Uiso 1 1 calc R U . . .
H28B H 0.9185 1.3755 0.2125 0.039 Uiso 1 1 calc R U . . .
H28C H 0.9105 1.1596 0.2330 0.039 Uiso 1 1 calc R U . . .
C29 C 0.85943(9) 1.1920(5) 0.14721(11) 0.0283(6) Uani 1 1 d . . . . .
H29A H 0.8675 1.0554 0.1536 0.043 Uiso 1 1 calc R U . . .
H29B H 0.8799 1.2577 0.1281 0.043 Uiso 1 1 calc R U . . .
H29C H 0.8325 1.1970 0.1263 0.043 Uiso 1 1 calc R U . . .
C30 C 0.84433(9) 1.5091(4) 0.18999(12) 0.0264(6) Uani 1 1 d . . . . .
H30A H 0.8192 1.5142 0.1653 0.040 Uiso 1 1 calc R U . . .
H30B H 0.8665 1.5790 0.1751 0.040 Uiso 1 1 calc R U . . .
H30C H 0.8392 1.5706 0.2232 0.040 Uiso 1 1 calc R U . . .
C31 C 0.78421(8) 0.6120(4) 0.33517(10) 0.0179(5) Uani 1 1 d . . . . .
C32 C 0.74416(8) 0.6799(4) 0.31974(10) 0.0183(5) Uani 1 1 d . . . . .
C33 C 0.70901(8) 0.5749(4) 0.32773(10) 0.0191(5) Uani 1 1 d . . . . .
H33 H 0.6823 0.6287 0.3190 0.023 Uiso 1 1 calc R U . . .
C34 C 0.71423(8) 0.3889(4) 0.34885(10) 0.0178(5) Uani 1 1 d . . . . .
C35 C 0.75304(8) 0.3117(4) 0.36450(10) 0.0183(5) Uani 1 1 d . . . . .
H35 H 0.7559 0.1824 0.3779 0.022 Uiso 1 1 calc R U . . .
C36 C 0.78766(8) 0.4265(4) 0.36019(10) 0.0174(5) Uani 1 1 d . . . . .
C37 C 0.67303(7) 0.1488(4) 0.39568(10) 0.0175(5) Uani 1 1 d . . . . .
C38 C 0.64426(8) 0.0029(4) 0.37891(10) 0.0194(5) Uani 1 1 d . . . . .
C39 C 0.63498(8) -0.1371(4) 0.41684(10) 0.0179(5) Uani 1 1 d . . . . .
C40 C 0.65603(8) -0.1431(4) 0.46825(10) 0.0189(5) Uani 1 1 d . . . . .
C41 C 0.68310(8) 0.0137(4) 0.48356(10) 0.0181(5) Uani 1 1 d . . . . .
C42 C 0.69136(8) 0.1638(4) 0.44846(10) 0.0181(5) Uani 1 1 d . . . . .
C43 C 0.71809(8) 0.3045(4) 0.47798(10) 0.0188(5) Uani 1 1 d . . . . .
C44 C 0.73298(8) 0.4914(4) 0.46843(11) 0.0209(6) Uani 1 1 d . . . . .
H44 H 0.7265 0.5514 0.4351 0.025 Uiso 1 1 calc R U . . .
C45 C 0.75714(8) 0.5875(4) 0.50797(11) 0.0234(6) Uani 1 1 d . . . . .
H45 H 0.7675 0.7138 0.5014 0.028 Uiso 1 1 calc R U . . .
C46 C 0.76666(9) 0.5030(4) 0.55725(12) 0.0256(6) Uani 1 1 d . . . . .
H46 H 0.7844 0.5698 0.5832 0.031 Uiso 1 1 calc R U . . .
C47 C 0.75072(8) 0.3239(4) 0.56891(11) 0.0238(6) Uani 1 1 d . . . . .
H47 H 0.7562 0.2682 0.6030 0.029 Uiso 1 1 calc R U . . .
C48 C 0.72628(8) 0.2272(4) 0.52899(11) 0.0206(6) Uani 1 1 d . . . . .
C49 C 0.64296(8) -0.3200(4) 0.49318(11) 0.0198(5) Uani 1 1 d . . . . .
C50 C 0.61282(8) -0.4060(4) 0.45675(11) 0.0200(6) Uani 1 1 d . . . . .
C51 C 0.59151(9) -0.5758(4) 0.46737(11) 0.0246(6) Uani 1 1 d . . . . .
H51 H 0.5706 -0.6280 0.4425 0.030 Uiso 1 1 calc R U . . .
C52 C 0.60198(9) -0.6646(4) 0.51530(12) 0.0268(6) Uani 1 1 d . . . . .
H52 H 0.5877 -0.7787 0.5242 0.032 Uiso 1 1 calc R U . . .
C53 C 0.63351(9) -0.5880(4) 0.55106(11) 0.0239(6) Uani 1 1 d . . . . .
H53 H 0.6407 -0.6533 0.5835 0.029 Uiso 1 1 calc R U . . .
C54 C 0.65419(8) -0.4205(4) 0.54020(11) 0.0204(6) Uani 1 1 d . . . . .
H54 H 0.6760 -0.3731 0.5645 0.024 Uiso 1 1 calc R U . . .
C55 C 0.63278(8) 0.0328(4) 0.32271(10) 0.0189(5) Uani 1 1 d . . . . .
C56 C 0.65453(8) 0.1999(4) 0.30868(10) 0.0188(5) Uani 1 1 d . . . . .
C57 C 0.65125(8) 0.2737(4) 0.25773(11) 0.0217(6) Uani 1 1 d . . . . .
H57 H 0.6658 0.3880 0.2496 0.026 Uiso 1 1 calc R U . . .
C58 C 0.62616(8) 0.1755(4) 0.21940(11) 0.0237(6) Uani 1 1 d . . . . .
H58 H 0.6232 0.2234 0.1844 0.028 Uiso 1 1 calc R U . . .
C59 C 0.60520(8) 0.0075(5) 0.23134(11) 0.0256(6) Uani 1 1 d . . . . .
H59 H 0.5883 -0.0585 0.2043 0.031 Uiso 1 1 calc R U . . .
C60 C 0.60858(8) -0.0650(4) 0.28230(11) 0.0224(6) Uani 1 1 d . . . . .
H60 H 0.5944 -0.1812 0.2898 0.027 Uiso 1 1 calc R U . . .
C61 C 0.69905(9) -0.0318(4) 0.58227(11) 0.0218(6) Uani 1 1 d . . . . .
C62 C 0.66032(9) -0.0403(4) 0.59950(11) 0.0234(6) Uani 1 1 d . . . . .
H62 H 0.6371 0.0117 0.5784 0.028 Uiso 1 1 calc R U . . .
C63 C 0.65572(10) -0.1251(4) 0.64768(11) 0.0273(6) Uani 1 1 d . . . . .
H63 H 0.6292 -0.1316 0.6595 0.033 Uiso 1 1 calc R U . . .
C64 C 0.68958(10) -0.2009(5) 0.67880(11) 0.0309(7) Uani 1 1 d . . . . .
H64 H 0.6862 -0.2607 0.7115 0.037 Uiso 1 1 calc R U . . .
C65 C 0.72808(10) -0.1888(4) 0.66197(12) 0.0303(7) Uani 1 1 d . . . . .
H65 H 0.7513 -0.2383 0.6834 0.036 Uiso 1 1 calc R U . . .
C66 C 0.73302(9) -0.1040(4) 0.61354(11) 0.0244(6) Uani 1 1 d . . . . .
H66 H 0.7596 -0.0957 0.6020 0.029 Uiso 1 1 calc R U . . .
C67 C 0.57521(8) -0.3294(4) 0.37042(10) 0.0201(6) Uani 1 1 d . . . . .
C68 C 0.57590(9) -0.4992(4) 0.34154(11) 0.0245(6) Uani 1 1 d . . . . .
H68 H 0.5977 -0.5904 0.3490 0.029 Uiso 1 1 calc R U . . .
C69 C 0.54458(9) -0.5361(5) 0.30145(12) 0.0291(7) Uani 1 1 d . . . . .
H69 H 0.5451 -0.6516 0.2809 0.035 Uiso 1 1 calc R U . . .
C70 C 0.51262(9) -0.4038(5) 0.29159(11) 0.0271(6) Uani 1 1 d . . . . .
H70 H 0.4912 -0.4282 0.2642 0.033 Uiso 1 1 calc R U . . .
C71 C 0.51190(9) -0.2365(5) 0.32161(11) 0.0271(6) Uani 1 1 d . . . . .
H71 H 0.4897 -0.1470 0.3149 0.033 Uiso 1 1 calc R U . . .
C72 C 0.54328(8) -0.1972(4) 0.36153(11) 0.0224(6) Uani 1 1 d . . . . .
H72 H 0.5427 -0.0821 0.3822 0.027 Uiso 1 1 calc R U . . .
B1 B 0.82096(9) 0.7305(5) 0.32112(12) 0.0187(6) 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C32 O1 C22 121.4(2) . . ?
C1 N1 C4 107.6(2) . . ?
C1 N1 C36 122.0(2) . . ?
C36 N1 C4 130.3(2) . . ?
C37 N2 C34 125.6(2) . . ?
C37 N2 C56 108.2(2) . . ?
C56 N2 C34 121.5(2) . . ?
C41 N3 C48 108.3(2) . . ?
C41 N3 C61 128.6(2) . . ?
C48 N3 C61 120.9(2) . . ?
C39 N4 C50 109.1(2) . . ?
C39 N4 C67 128.4(2) . . ?
C50 N4 C67 121.6(2) . . ?
N1 C1 C2 109.9(2) . . ?
N1 C1 C16 126.5(2) . . ?
C16 C1 C2 123.6(2) . . ?
C1 C2 C3 106.7(2) . . ?
C13 C2 C1 119.5(2) . . ?
C13 C2 C3 133.6(2) . . ?
C4 C3 C2 107.3(2) . . ?
C8 C3 C2 131.3(2) . . ?
C8 C3 C4 121.0(2) . . ?
C3 C4 N1 108.2(2) . . ?
C5 C4 N1 131.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 118.0 . . ?
C5 C6 C7 124.0(3) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C9 120.1(2) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 C9 122.6(2) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
C7 C9 C10 111.1(2) . . ?
C7 C9 C12 108.2(2) . . ?
C11 C9 C7 111.9(2) . . ?
C11 C9 C10 108.1(3) . . ?
C11 C9 C12 108.8(3) . . ?
C12 C9 C10 108.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13 120.0 . . ?
C2 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C17 122.9(2) . . ?
C15 C14 C17 119.0(2) . . ?
C14 C15 H15 117.8 . . ?
C14 C15 C16 124.5(3) . . ?
C16 C15 H15 117.8 . . ?
C1 C16 C15 114.3(2) . . ?
C1 C16 B1 115.6(2) . . ?
C15 C16 B1 130.1(3) . . ?
C14 C17 C18 110.9(2) . . ?
C14 C17 C20 108.4(2) . . ?
C18 C17 C20 108.7(2) . . ?
C19 C17 C14 112.0(2) . . ?
C19 C17 C18 108.7(3) . . ?
C19 C17 C20 107.9(2) . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 115.7(2) . . ?
C22 C21 B1 118.1(2) . . ?
C26 C21 B1 126.0(2) . . ?
O1 C22 C21 123.2(2) . . ?
O1 C22 C23 114.3(2) . . ?
C23 C22 C21 122.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(2) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C27 121.6(2) . . ?
C26 C25 C24 116.9(2) . . ?
C26 C25 C27 121.2(2) . . ?
C21 C26 H26 118.0 . . ?
C25 C26 C21 124.1(2) . . ?
C25 C26 H26 118.0 . . ?
C28 C27 C25 111.6(2) . . ?
C28 C27 C29 108.2(2) . . ?
C28 C27 C30 108.0(2) . . ?
C29 C27 C25 108.3(2) . . ?
C30 C27 C25 111.4(2) . . ?
C30 C27 C29 109.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.6(2) . . ?
C32 C31 B1 119.5(2) . . ?
C36 C31 B1 123.8(2) . . ?
O1 C32 C31 122.0(2) . . ?
O1 C32 C33 114.8(2) . . ?
C33 C32 C31 123.2(2) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 117.6(2) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 N2 119.1(2) . . ?
C33 C34 C35 122.0(2) . . ?
C35 C34 N2 118.8(2) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
N1 C36 C31 116.8(2) . . ?
C35 C36 N1 122.1(2) . . ?
C35 C36 C31 121.0(2) . . ?
N2 C37 C38 109.3(2) . . ?
N2 C37 C42 128.0(2) . . ?
C38 C37 C42 122.7(2) . . ?
C37 C38 C39 117.2(2) . . ?
C37 C38 C55 107.0(2) . . ?
C39 C38 C55 135.8(2) . . ?
N4 C39 C38 129.2(2) . . ?
N4 C39 C40 108.2(2) . . ?
C40 C39 C38 122.4(2) . . ?
C39 C40 C41 117.3(2) . . ?
C39 C40 C49 107.2(2) . . ?
C41 C40 C49 135.5(2) . . ?
N3 C41 C40 129.0(2) . . ?
N3 C41 C42 108.8(2) . . ?
C42 C41 C40 122.2(2) . . ?
C37 C42 C43 135.1(2) . . ?
C41 C42 C37 117.6(2) . . ?
C41 C42 C43 107.3(2) . . ?
C44 C43 C42 135.6(3) . . ?
C44 C43 C48 118.1(2) . . ?
C48 C43 C42 106.0(2) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 121.2 . . ?
C46 C47 C48 117.6(3) . . ?
C48 C47 H47 121.2 . . ?
N3 C48 C43 109.5(2) . . ?
C47 C48 N3 127.9(3) . . ?
C47 C48 C43 122.5(3) . . ?
C50 C49 C40 106.0(2) . . ?
C54 C49 C40 136.4(3) . . ?
C54 C49 C50 117.5(2) . . ?
N4 C50 C49 109.4(2) . . ?
N4 C50 C51 127.5(2) . . ?
C51 C50 C49 123.1(3) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.4(3) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 120.1 . . ?
C53 C54 C49 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C38 106.4(2) . . ?
C60 C55 C38 136.3(3) . . ?
C60 C55 C56 117.2(2) . . ?
N2 C56 C55 109.1(2) . . ?
C57 C56 N2 128.0(2) . . ?
C57 C56 C55 122.9(2) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 C56 117.8(3) . . ?
C58 C57 H57 121.1 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.0(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 119.9 . . ?
C59 C60 C55 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
C62 C61 N3 121.0(2) . . ?
C66 C61 N3 118.8(3) . . ?
C66 C61 C62 120.2(3) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.5(3) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.7(3) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.8(3) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C68 C67 N4 118.2(2) . . ?
C68 C67 C72 121.4(3) . . ?
C72 C67 N4 120.4(2) . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.6(3) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.7(3) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(3) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.8(3) . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 118.5(3) . . ?
C67 C72 H72 120.8 . . ?
C71 C72 H72 120.8 . . ?
C21 B1 C16 130.2(2) . . ?
C31 B1 C16 114.8(2) . . ?
C31 B1 C21 114.7(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
O1 C22 1.385(3) . ?
O1 C32 1.370(3) . ?
N1 C1 1.393(3) . ?
N1 C4 1.425(3) . ?
N1 C36 1.403(3) . ?
N2 C34 1.427(3) . ?
N2 C37 1.398(3) . ?
N2 C56 1.404(3) . ?
N3 C41 1.391(3) . ?
N3 C48 1.400(4) . ?
N3 C61 1.431(4) . ?
N4 C39 1.388(3) . ?
N4 C50 1.390(3) . ?
N4 C67 1.432(3) . ?
C1 C2 1.400(4) . ?
C1 C16 1.398(4) . ?
C2 C3 1.451(4) . ?
C2 C13 1.391(4) . ?
C3 C4 1.409(4) . ?
C3 C8 1.392(4) . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(4) . ?
C7 C8 1.391(4) . ?
C7 C9 1.532(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.533(4) . ?
C9 C11 1.530(4) . ?
C9 C12 1.532(4) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C14 C15 1.401(4) . ?
C14 C17 1.535(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(4) . ?
C16 B1 1.545(4) . ?
C17 C18 1.537(4) . ?
C17 C19 1.526(4) . ?
C17 C20 1.538(4) . ?
C18 H18B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.393(4) . ?
C21 C26 1.411(4) . ?
C21 B1 1.544(4) . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(4) . ?
C25 C26 1.382(4) . ?
C25 C27 1.538(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.533(4) . ?
C27 C29 1.536(4) . ?
C27 C30 1.533(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.405(4) . ?
C31 C36 1.421(4) . ?
C31 B1 1.526(4) . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(4) . ?
C37 C38 1.406(4) . ?
C37 C42 1.420(4) . ?
C38 C39 1.421(4) . ?
C38 C55 1.461(4) . ?
C39 C40 1.417(4) . ?
C40 C41 1.419(4) . ?
C40 C49 1.454(4) . ?
C41 C42 1.411(4) . ?
C42 C43 1.454(4) . ?
C43 C44 1.400(4) . ?
C43 C48 1.407(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(4) . ?
C49 C50 1.409(4) . ?
C49 C54 1.400(4) . ?
C50 C51 1.397(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.414(4) . ?
C55 C60 1.401(4) . ?
C56 C57 1.392(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(4) . ?
C61 C66 1.386(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(4) . ?
C67 C72 1.381(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(4) . ?
C72 H72 0.9500 . ?
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
O1 C22 C23 C24 -177.5(2) . . . . ?
O1 C32 C33 C34 175.8(2) . . . . ?
N1 C1 C2 C3 -3.7(3) . . . . ?
N1 C1 C2 C13 -179.9(2) . . . . ?
N1 C1 C16 C15 178.4(2) . . . . ?
N1 C1 C16 B1 -1.6(4) . . . . ?
N1 C4 C5 C6 -173.6(3) . . . . ?
N2 C34 C35 C36 179.9(2) . . . . ?
N2 C37 C38 C39 178.9(2) . . . . ?
N2 C37 C38 C55 1.9(3) . . . . ?
N2 C37 C42 C41 -175.1(2) . . . . ?
N2 C37 C42 C43 5.6(5) . . . . ?
N2 C56 C57 C58 177.8(3) . . . . ?
N3 C41 C42 C37 178.0(2) . . . . ?
N3 C41 C42 C43 -2.5(3) . . . . ?
N3 C61 C62 C63 178.8(3) . . . . ?
N3 C61 C66 C65 -178.9(3) . . . . ?
N4 C39 C40 C41 -175.8(2) . . . . ?
N4 C39 C40 C49 3.7(3) . . . . ?
N4 C50 C51 C52 178.5(3) . . . . ?
N4 C67 C68 C69 -179.3(3) . . . . ?
N4 C67 C72 C71 179.9(2) . . . . ?
C1 N1 C4 C3 -3.9(3) . . . . ?
C1 N1 C4 C5 169.0(3) . . . . ?
C1 N1 C36 C31 -9.1(4) . . . . ?
C1 N1 C36 C35 167.8(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C8 -171.8(3) . . . . ?
C1 C2 C13 C14 1.1(4) . . . . ?
C1 C16 B1 C21 -173.4(3) . . . . ?
C1 C16 B1 C31 -0.4(3) . . . . ?
C2 C1 C16 C15 1.1(4) . . . . ?
C2 C1 C16 B1 -178.8(2) . . . . ?
C2 C3 C4 N1 1.6(3) . . . . ?
C2 C3 C4 C5 -172.3(3) . . . . ?
C2 C3 C8 C7 171.4(3) . . . . ?
C2 C13 C14 C15 1.0(4) . . . . ?
C2 C13 C14 C17 -176.8(3) . . . . ?
C3 C2 C13 C14 -173.8(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 N1 C1 C2 4.8(3) . . . . ?
C4 N1 C1 C16 -172.8(2) . . . . ?
C4 N1 C36 C31 170.3(2) . . . . ?
C4 N1 C36 C35 -12.8(4) . . . . ?
C4 C3 C8 C7 -0.8(4) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C9 175.4(3) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C6 C7 C9 C10 46.1(4) . . . . ?
C6 C7 C9 C11 167.0(3) . . . . ?
C6 C7 C9 C12 -73.2(4) . . . . ?
C8 C3 C4 N1 175.5(2) . . . . ?
C8 C3 C4 C5 1.6(4) . . . . ?
C8 C7 C9 C10 -139.3(3) . . . . ?
C8 C7 C9 C11 -18.4(4) . . . . ?
C8 C7 C9 C12 101.4(3) . . . . ?
C9 C7 C8 C3 -175.0(3) . . . . ?
C13 C2 C3 C4 176.6(3) . . . . ?
C13 C2 C3 C8 3.6(5) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C13 C14 C17 C18 -125.5(3) . . . . ?
C13 C14 C17 C19 -3.9(4) . . . . ?
C13 C14 C17 C20 115.1(3) . . . . ?
C14 C15 C16 C1 1.1(4) . . . . ?
C14 C15 C16 B1 -179.0(3) . . . . ?
C15 C14 C17 C18 56.7(3) . . . . ?
C15 C14 C17 C19 178.3(3) . . . . ?
C15 C14 C17 C20 -62.7(3) . . . . ?
C15 C16 B1 C21 6.7(5) . . . . ?
C15 C16 B1 C31 179.7(3) . . . . ?
C16 C1 C2 C3 173.9(2) . . . . ?
C16 C1 C2 C13 -2.2(4) . . . . ?
C17 C14 C15 C16 175.7(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 O1 C32 C31 12.0(4) . . . . ?
C22 O1 C32 C33 -168.1(2) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C22 C21 B1 C16 178.5(3) . . . . ?
C22 C21 B1 C31 5.5(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C23 C24 C25 C27 173.8(3) . . . . ?
C24 C25 C26 C21 1.2(4) . . . . ?
C24 C25 C27 C28 154.4(3) . . . . ?
C24 C25 C27 C29 -86.6(3) . . . . ?
C24 C25 C27 C30 33.7(4) . . . . ?
C26 C21 C22 O1 177.3(2) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C26 C21 B1 C16 2.8(5) . . . . ?
C26 C21 B1 C31 -170.2(3) . . . . ?
C26 C25 C27 C28 -30.5(4) . . . . ?
C26 C25 C27 C29 88.4(3) . . . . ?
C26 C25 C27 C30 -151.3(3) . . . . ?
C27 C25 C26 C21 -174.0(3) . . . . ?
C31 C32 C33 C34 -4.4(4) . . . . ?
C32 O1 C22 C21 -10.2(4) . . . . ?
C32 O1 C22 C23 168.7(2) . . . . ?
C32 C31 C36 N1 -177.2(2) . . . . ?
C32 C31 C36 C35 5.8(4) . . . . ?
C32 C31 B1 C16 -178.0(2) . . . . ?
C32 C31 B1 C21 -3.9(4) . . . . ?
C32 C33 C34 N2 -174.5(2) . . . . ?
C32 C33 C34 C35 3.6(4) . . . . ?
C33 C34 C35 C36 1.8(4) . . . . ?
C34 N2 C37 C38 -157.2(2) . . . . ?
C34 N2 C37 C42 24.2(4) . . . . ?
C34 N2 C56 C55 157.3(2) . . . . ?
C34 N2 C56 C57 -22.0(4) . . . . ?
C34 C35 C36 N1 176.6(2) . . . . ?
C34 C35 C36 C31 -6.6(4) . . . . ?
C36 N1 C1 C2 -175.7(2) . . . . ?
C36 N1 C1 C16 6.7(4) . . . . ?
C36 N1 C4 C3 176.6(3) . . . . ?
C36 N1 C4 C5 -10.4(5) . . . . ?
C36 C31 C32 O1 179.7(2) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
C36 C31 B1 C16 -2.6(4) . . . . ?
C36 C31 B1 C21 171.5(2) . . . . ?
C37 N2 C34 C33 -140.1(3) . . . . ?
C37 N2 C34 C35 41.7(4) . . . . ?
C37 N2 C56 C55 0.4(3) . . . . ?
C37 N2 C56 C57 -178.9(3) . . . . ?
C37 C38 C39 N4 -179.9(3) . . . . ?
C37 C38 C39 C40 -5.5(4) . . . . ?
C37 C38 C55 C56 -1.6(3) . . . . ?
C37 C38 C55 C60 174.6(3) . . . . ?
C37 C42 C43 C44 8.7(5) . . . . ?
C37 C42 C43 C48 -177.8(3) . . . . ?
C38 C37 C42 C41 6.5(4) . . . . ?
C38 C37 C42 C43 -172.9(3) . . . . ?
C38 C39 C40 C41 8.8(4) . . . . ?
C38 C39 C40 C49 -171.7(2) . . . . ?
C38 C55 C56 N2 0.8(3) . . . . ?
C38 C55 C56 C57 -179.9(2) . . . . ?
C38 C55 C60 C59 -178.8(3) . . . . ?
C39 N4 C50 C49 0.2(3) . . . . ?
C39 N4 C50 C51 179.5(3) . . . . ?
C39 N4 C67 C68 122.5(3) . . . . ?
C39 N4 C67 C72 -58.9(4) . . . . ?
C39 C38 C55 C56 -177.8(3) . . . . ?
C39 C38 C55 C60 -1.6(6) . . . . ?
C39 C40 C41 N3 174.5(3) . . . . ?
C39 C40 C41 C42 -4.4(4) . . . . ?
C39 C40 C49 C50 -3.5(3) . . . . ?
C39 C40 C49 C54 172.8(3) . . . . ?
C40 C41 C42 C37 -2.9(4) . . . . ?
C40 C41 C42 C43 176.6(2) . . . . ?
C40 C49 C50 N4 2.0(3) . . . . ?
C40 C49 C50 C51 -177.3(3) . . . . ?
C40 C49 C54 C53 178.8(3) . . . . ?
C41 N3 C48 C43 0.7(3) . . . . ?
C41 N3 C48 C47 177.5(3) . . . . ?
C41 N3 C61 C62 -49.3(4) . . . . ?
C41 N3 C61 C66 130.9(3) . . . . ?
C41 C40 C49 C50 175.9(3) . . . . ?
C41 C40 C49 C54 -7.8(6) . . . . ?
C41 C42 C43 C44 -170.7(3) . . . . ?
C41 C42 C43 C48 2.8(3) . . . . ?
C42 C37 C38 C39 -2.4(4) . . . . ?
C42 C37 C38 C55 -179.4(2) . . . . ?
C42 C43 C44 C45 177.0(3) . . . . ?
C42 C43 C48 N3 -2.1(3) . . . . ?
C42 C43 C48 C47 -179.2(3) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C43 C48 N3 172.7(2) . . . . ?
C44 C43 C48 C47 -4.3(4) . . . . ?
C44 C45 C46 C47 -2.9(4) . . . . ?
C45 C46 C47 C48 2.7(4) . . . . ?
C46 C47 C48 N3 -175.5(3) . . . . ?
C46 C47 C48 C43 0.9(4) . . . . ?
C48 N3 C41 C40 -177.8(3) . . . . ?
C48 N3 C41 C42 1.2(3) . . . . ?
C48 N3 C61 C62 111.8(3) . . . . ?
C48 N3 C61 C66 -68.0(3) . . . . ?
C48 C43 C44 C45 4.1(4) . . . . ?
C49 C40 C41 N3 -4.8(5) . . . . ?
C49 C40 C41 C42 176.3(3) . . . . ?
C49 C50 C51 C52 -2.3(4) . . . . ?
C50 N4 C39 C38 172.5(3) . . . . ?
C50 N4 C39 C40 -2.5(3) . . . . ?
C50 N4 C67 C68 -69.4(3) . . . . ?
C50 N4 C67 C72 109.3(3) . . . . ?
C50 C49 C54 C53 -5.3(4) . . . . ?
C50 C51 C52 C53 -1.4(4) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C52 C53 C54 C49 1.8(4) . . . . ?
C54 C49 C50 N4 -175.1(2) . . . . ?
C54 C49 C50 C51 5.6(4) . . . . ?
C55 C38 C39 N4 -3.9(5) . . . . ?
C55 C38 C39 C40 170.4(3) . . . . ?
C55 C56 C57 C58 -1.4(4) . . . . ?
C56 N2 C34 C33 67.1(3) . . . . ?
C56 N2 C34 C35 -111.1(3) . . . . ?
C56 N2 C37 C38 -1.4(3) . . . . ?
C56 N2 C37 C42 179.9(3) . . . . ?
C56 C55 C60 C59 -2.8(4) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C57 C58 C59 C60 0.7(4) . . . . ?
C58 C59 C60 C55 1.1(4) . . . . ?
C60 C55 C56 N2 -176.3(2) . . . . ?
C60 C55 C56 C57 3.0(4) . . . . ?
C61 N3 C41 C40 -14.8(5) . . . . ?
C61 N3 C41 C42 164.2(3) . . . . ?
C61 N3 C48 C43 -163.9(2) . . . . ?
C61 N3 C48 C47 13.0(4) . . . . ?
C61 C62 C63 C64 0.2(4) . . . . ?
C62 C61 C66 C65 1.3(4) . . . . ?
C62 C63 C64 C65 1.0(5) . . . . ?
C63 C64 C65 C66 -1.1(5) . . . . ?
C64 C65 C66 C61 0.0(4) . . . . ?
C66 C61 C62 C63 -1.3(4) . . . . ?
C67 N4 C39 C38 -18.1(4) . . . . ?
C67 N4 C39 C40 166.9(3) . . . . ?
C67 N4 C50 C49 -170.0(2) . . . . ?
C67 N4 C50 C51 9.3(4) . . . . ?
C67 C68 C69 C70 -1.2(4) . . . . ?
C68 C67 C72 C71 -1.5(4) . . . . ?
C68 C69 C70 C71 -0.2(5) . . . . ?
C69 C70 C71 C72 0.8(4) . . . . ?
C70 C71 C72 C67 0.0(4) . . . . ?
C72 C67 C68 C69 2.1(4) . . . . ?
B1 C21 C22 O1 1.1(4) . . . . ?
B1 C21 C22 C23 -177.7(2) . . . . ?
B1 C21 C26 C25 176.0(3) . . . . ?
B1 C31 C32 O1 -4.7(4) . . . . ?
B1 C31 C32 C33 175.5(2) . . . . ?
B1 C31 C36 N1 7.3(4) . . . . ?
B1 C31 C36 C35 -169.7(2) . . . . ?
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 -0.041 0.254 0.534 17.8 0.0 ?
2 -0.041 0.246 0.034 17.8 0.0 ?
3 0.041 0.754 0.966 17.8 0.0 ?
4 0.041 0.746 0.466 17.8 0.0 ?
5 0.088 0.166 0.808 17.2 2.9 ?
6 0.088 0.334 0.308 17.2 2.9 ?
7 0.183 0.063 0.422 11.9 0.0 ?
8 0.183 0.437 0.922 11.9 0.0 ?
9 0.306 0.639 0.352 8.7 0.0 ?
10 0.306 0.861 0.852 8.7 0.0 ?
11 0.500 -0.444 0.500 304.3 93.4 ?
12 0.500 -0.222 1.000 304.3 93.4 ?
13 0.694 0.139 0.148 8.7 0.0 ?
14 0.694 0.361 0.648 8.7 0.0 ?
15 0.817 -0.063 0.578 11.9 0.0 ?
16 0.817 0.563 0.078 11.9 0.0 ?
17 0.912 0.666 0.692 17.2 2.9 ?
18 0.912 0.834 0.192 17.2 2.9 ?
