#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:59:47 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574657.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_1574657
loop_
_publ_author_name
'Zhang, Chonghe'
'Dabringhaus, Philipp'
'Tra, Bi Youan E.'
'Gilliard, Robert J.'
'Cummins, Christopher C.'
_publ_section_title
;
 Hexamethylbenzene elimination enables the generation of transient,
 sterically unhindered multiply bonded boron species
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11841
_journal_page_last               11848
_journal_paper_doi               10.1039/D5SC02645H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C45 H50 B N3'
_chemical_formula_sum            'C45 H50 B N3'
_chemical_formula_weight         643.69
_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             2023-10-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-04 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.417(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4580(13)
_cell_length_b                   14.7741(11)
_cell_length_c                   16.2688(12)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.095
_cell_measurement_theta_min      2.408
_cell_volume                     4064.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_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  0.1206
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            144514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.830
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0593
_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)+(0.0680P)²+2.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4886
_reflns_number_total             7184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02645h3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1574650--1574657.cif.'
_cod_database_code               1574657
_shelx_shelxl_version_number     2019/1
_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   0.999
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00Z(H00Z),
 C011(H011), C012(H012), C015(H015), C018(H018), C019(H019), C01A(H01P),
 C01B(H01Q), C01D(H01R)
1.b Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00Q(H00D,H00E,H00F), C00S(H00H,H00J,H00K), C00T(H00L,
 H00N,H00Q), C00W(H00R,H00S,H00T), C00X(H00U,H00V,H00W), C00Y(H00X,H00Y,H),
 C010(H01A,H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C016(H01J,
 H01K,H01L), C017(H01M,H01N,H01O)
;
_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
N001 N 0.78586(11) 0.52092(12) 0.82945(12) 0.0250(4) Uani 1 1 d . . . . .
N002 N 0.80931(10) 0.35737(12) 0.55112(11) 0.0244(4) Uani 1 1 d . . . . .
N003 N 0.78634(10) 0.60072(12) 0.60794(11) 0.0228(4) Uani 1 1 d . . . . .
C004 C 0.68234(12) 0.40286(14) 0.66661(13) 0.0207(5) Uani 1 1 d . . . . .
C005 C 0.95576(12) 0.38695(14) 0.72582(13) 0.0220(5) Uani 1 1 d . . . . .
C006 C 0.94880(12) 0.42779(14) 0.79685(14) 0.0218(5) Uani 1 1 d . . . . .
C007 C 0.82363(12) 0.37002(14) 0.63135(13) 0.0205(5) Uani 1 1 d . . . . .
C008 C 0.77589(12) 0.53225(15) 0.63755(13) 0.0207(5) Uani 1 1 d . . . . .
C009 C 0.81016(12) 0.45989(14) 0.78516(13) 0.0213(5) Uani 1 1 d . . . . .
C00A C 0.86370(13) 0.26242(14) 0.74966(14) 0.0232(5) Uani 1 1 d . . . . .
C00B C 0.79618(14) 0.68524(15) 0.57296(14) 0.0259(5) Uani 1 1 d . . . . .
C00C C 0.89506(12) 0.31520(14) 0.68405(13) 0.0226(5) Uani 1 1 d . . . . .
C00D C 0.85611(13) 0.30355(15) 0.81985(14) 0.0235(5) Uani 1 1 d . . . . .
C00E C 0.88041(12) 0.40268(14) 0.83605(13) 0.0217(5) Uani 1 1 d . . . . .
C00F C 0.75048(13) 0.40180(15) 0.48764(14) 0.0260(5) Uani 1 1 d . . . . .
C00G C 0.66582(13) 0.32032(15) 0.70112(14) 0.0256(5) Uani 1 1 d . . . . .
H00G H 0.708614 0.284110 0.731266 0.031 Uiso 1 1 calc R U . . .
C00H C 0.72457(13) 0.58431(15) 0.79777(14) 0.0265(5) Uani 1 1 d . . . . .
C00I C 0.61698(12) 0.45197(16) 0.62151(14) 0.0253(5) Uani 1 1 d . . . . .
H00I H 0.625448 0.507997 0.596509 0.030 Uiso 1 1 calc R U . . .
C00J C 0.87310(14) 0.71910(16) 0.58366(14) 0.0303(6) Uani 1 1 d . . . . .
C00K C 0.90005(14) 0.42474(16) 0.93133(14) 0.0297(5) Uani 1 1 d . . . . .
H00A H 0.943700 0.386192 0.961566 0.045 Uiso 1 1 calc R U . . .
H00B H 0.853399 0.413634 0.953164 0.045 Uiso 1 1 calc R U . . .
H00C H 0.915563 0.488453 0.940013 0.045 Uiso 1 1 calc R U . . .
C00L C 0.72757(14) 0.73127(16) 0.53010(14) 0.0295(5) Uani 1 1 d . . . . .
C00M C 0.58919(13) 0.28974(16) 0.69277(15) 0.0292(5) Uani 1 1 d . . . . .
H00M H 0.580133 0.233725 0.717430 0.035 Uiso 1 1 calc R U . . .
C00N C 0.67525(14) 0.36337(17) 0.45712(14) 0.0306(6) Uani 1 1 d . . . . .
C00O C 0.53997(14) 0.42154(17) 0.61201(15) 0.0316(6) Uani 1 1 d . . . . .
H00O H 0.496808 0.456242 0.580375 0.038 Uiso 1 1 calc R U . . .
C00P C 0.52625(14) 0.34065(17) 0.64870(15) 0.0326(6) Uani 1 1 d . . . . .
H00P H 0.473631 0.320317 0.643502 0.039 Uiso 1 1 calc R U . . .
C00Q C 1.00094(14) 0.50508(16) 0.83910(16) 0.0333(6) Uani 1 1 d . . . . .
H00D H 1.032553 0.485484 0.894795 0.050 Uiso 1 1 calc R U . . .
H00E H 0.967799 0.556585 0.846221 0.050 Uiso 1 1 calc R U . . .
H00F H 1.036196 0.523201 0.803634 0.050 Uiso 1 1 calc R U . . .
C00R C 0.77484(14) 0.47556(16) 0.44502(14) 0.0301(6) Uani 1 1 d . . . . .
C00S C 0.81721(15) 0.26131(17) 0.88379(15) 0.0366(6) Uani 1 1 d . . . . .
H00H H 0.793958 0.202965 0.862184 0.055 Uiso 1 1 calc R U . . .
H00J H 0.775606 0.301621 0.893141 0.055 Uiso 1 1 calc R U . . .
H00K H 0.856851 0.251966 0.937499 0.055 Uiso 1 1 calc R U . . .
C00T C 0.92948(14) 0.25150(16) 0.62787(15) 0.0312(6) Uani 1 1 d . . . . .
H00L H 0.947616 0.287064 0.585484 0.047 Uiso 1 1 calc R U . . .
H00N H 0.888630 0.208763 0.599084 0.047 Uiso 1 1 calc R U . . .
H00Q H 0.974184 0.218017 0.663167 0.047 Uiso 1 1 calc R U . . .
C00U C 0.64705(14) 0.56596(17) 0.80393(15) 0.0323(6) Uani 1 1 d . . . . .
C00V C 0.74483(14) 0.67189(16) 0.77657(15) 0.0310(6) Uani 1 1 d . . . . .
C00W C 0.65263(15) 0.27560(17) 0.49053(16) 0.0368(6) Uani 1 1 d . . . . .
H00R H 0.700339 0.244510 0.522603 0.055 Uiso 1 1 calc R U . . .
H00S H 0.625239 0.237413 0.443017 0.055 Uiso 1 1 calc R U . . .
H00T H 0.617512 0.287391 0.527855 0.055 Uiso 1 1 calc R U . . .
C00X C 0.64740(14) 0.68990(17) 0.52088(16) 0.0355(6) Uani 1 1 d . . . . .
H00U H 0.644343 0.632607 0.489867 0.053 Uiso 1 1 calc R U . . .
H00V H 0.606764 0.731450 0.489506 0.053 Uiso 1 1 calc R U . . .
H00W H 0.638733 0.678614 0.577231 0.053 Uiso 1 1 calc R U . . .
C00Y C 1.01707(14) 0.41239(17) 0.67879(16) 0.0344(6) Uani 1 1 d . . . . .
H00X H 1.047157 0.464902 0.706241 0.052 Uiso 1 1 calc R U . . .
H00Y H 0.990745 0.427476 0.619868 0.052 Uiso 1 1 calc R U . . .
H H 1.053089 0.361312 0.679743 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.62262(15) 0.4069(2) 0.39024(16) 0.0404(7) Uani 1 1 d . . . . .
H00Z H 0.570848 0.382885 0.370116 0.048 Uiso 1 1 calc R U . . .
C010 C 0.83424(15) 0.16773(15) 0.72470(17) 0.0354(6) Uani 1 1 d . . . . .
H01A H 0.796185 0.169296 0.669122 0.053 Uiso 1 1 calc R U . . .
H01B H 0.808463 0.143573 0.767101 0.053 Uiso 1 1 calc R U . . .
H01C H 0.878976 0.128902 0.721690 0.053 Uiso 1 1 calc R U . . .
C011 C 0.73777(17) 0.81549(17) 0.49707(16) 0.0410(7) Uani 1 1 d . . . . .
H011 H 0.692830 0.848716 0.467222 0.049 Uiso 1 1 calc R U . . .
C012 C 0.68478(17) 0.73545(18) 0.74978(16) 0.0409(7) Uani 1 1 d . . . . .
H012 H 0.697410 0.793849 0.732534 0.049 Uiso 1 1 calc R U . . .
C013 C 0.83009(15) 0.69872(17) 0.78810(16) 0.0363(6) Uani 1 1 d . . . . .
H01D H 0.854955 0.706651 0.848679 0.054 Uiso 1 1 calc R U . . .
H01E H 0.832838 0.755693 0.758127 0.054 Uiso 1 1 calc R U . . .
H01F H 0.857944 0.651254 0.765004 0.054 Uiso 1 1 calc R U . . .
C014 C 0.94588(14) 0.66859(17) 0.62893(17) 0.0380(6) Uani 1 1 d . . . . .
H01G H 0.930783 0.617162 0.659557 0.057 Uiso 1 1 calc R U . . .
H01H H 0.980689 0.709116 0.669307 0.057 Uiso 1 1 calc R U . . .
H01I H 0.973752 0.646471 0.587529 0.057 Uiso 1 1 calc R U . . .
C015 C 0.71913(17) 0.51615(19) 0.37866(16) 0.0417(7) Uani 1 1 d . . . . .
H015 H 0.733988 0.567463 0.351018 0.050 Uiso 1 1 calc R U . . .
C016 C 0.85973(15) 0.50461(18) 0.46627(16) 0.0388(6) Uani 1 1 d . . . . .
H01J H 0.878191 0.514527 0.527584 0.058 Uiso 1 1 calc R U . . .
H01K H 0.864688 0.560948 0.436215 0.058 Uiso 1 1 calc R U . . .
H01L H 0.891842 0.457354 0.448895 0.058 Uiso 1 1 calc R U . . .
C017 C 0.62787(15) 0.47951(18) 0.84296(17) 0.0403(7) Uani 1 1 d . . . . .
H01M H 0.624499 0.429865 0.802265 0.060 Uiso 1 1 calc R U . . .
H01N H 0.577095 0.485911 0.857853 0.060 Uiso 1 1 calc R U . . .
H01O H 0.669498 0.466315 0.894246 0.060 Uiso 1 1 calc R U . . .
C018 C 0.64302(17) 0.4834(2) 0.35238(17) 0.0466(7) Uani 1 1 d . . . . .
H018 H 0.605152 0.513213 0.308701 0.056 Uiso 1 1 calc R U . . .
C019 C 0.87878(17) 0.80407(18) 0.54903(16) 0.0426(7) Uani 1 1 d . . . . .
H019 H 0.929596 0.829988 0.554432 0.051 Uiso 1 1 calc R U . . .
C01A C 0.60694(17) 0.7148(2) 0.74793(17) 0.0459(7) Uani 1 1 d . . . . .
H01P H 0.566151 0.757485 0.726721 0.055 Uiso 1 1 calc R U . . .
C01B C 0.58913(15) 0.6317(2) 0.77709(16) 0.0420(7) Uani 1 1 d . . . . .
H01Q H 0.536217 0.619067 0.778891 0.050 Uiso 1 1 calc R U . . .
B01C B 0.77324(15) 0.43676(16) 0.68220(16) 0.0211(5) Uani 1 1 d . . . . .
C01D C 0.81254(18) 0.85195(18) 0.50693(17) 0.0478(7) Uani 1 1 d . . . . .
H01R H 0.818404 0.910254 0.484623 0.057 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'
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
C009 N001 C00H 125.56(19) . . ?
C007 N002 C00F 126.54(19) . . ?
C008 N003 C00B 177.6(2) . . ?
C00G C004 B01C 119.77(19) . . ?
C00I C004 C00G 116.1(2) . . ?
C00I C004 B01C 124.14(19) . . ?
C006 C005 C00C 119.61(19) . . ?
C006 C005 C00Y 123.7(2) . . ?
C00Y C005 C00C 116.52(19) . . ?
C005 C006 C00E 119.91(19) . . ?
C005 C006 C00Q 124.0(2) . . ?
C00Q C006 C00E 115.86(19) . . ?
N002 C007 C00C 114.38(18) . . ?
N002 C007 B01C 126.70(19) . . ?
C00C C007 B01C 118.91(17) . . ?
N003 C008 B01C 172.8(2) . . ?
N001 C009 C00E 114.18(18) . . ?
N001 C009 B01C 127.12(19) . . ?
C00E C009 B01C 118.69(17) . . ?
C00D C00A C00C 119.75(19) . . ?
C00D C00A C010 123.7(2) . . ?
C010 C00A C00C 116.22(19) . . ?
N003 C00B C00J 118.6(2) . . ?
N003 C00B C00L 117.3(2) . . ?
C00L C00B C00J 124.2(2) . . ?
C005 C00C C007 104.80(17) . . ?
C005 C00C C00T 110.98(18) . . ?
C00A C00C C005 111.81(17) . . ?
C00A C00C C007 105.87(17) . . ?
C00A C00C C00T 111.37(18) . . ?
C00T C00C C007 111.74(17) . . ?
C00A C00D C00E 120.21(19) . . ?
C00A C00D C00S 124.1(2) . . ?
C00S C00D C00E 115.45(19) . . ?
C006 C00E C009 103.93(16) . . ?
C006 C00E C00K 111.54(18) . . ?
C00D C00E C006 111.82(18) . . ?
C00D C00E C009 106.36(17) . . ?
C00D C00E C00K 111.07(18) . . ?
C00K C00E C009 111.81(17) . . ?
C00N C00F N002 120.9(2) . . ?
C00N C00F C00R 120.5(2) . . ?
C00R C00F N002 117.4(2) . . ?
C004 C00G H00G 118.9 . . ?
C00M C00G C004 122.3(2) . . ?
C00M C00G H00G 118.9 . . ?
C00U C00H N001 119.9(2) . . ?
C00V C00H N001 118.9(2) . . ?
C00V C00H C00U 120.0(2) . . ?
C004 C00I H00I 118.9 . . ?
C00O C00I C004 122.1(2) . . ?
C00O C00I H00I 118.9 . . ?
C00B C00J C014 123.5(2) . . ?
C019 C00J C00B 115.8(2) . . ?
C019 C00J C014 120.8(2) . . ?
C00E C00K H00A 109.5 . . ?
C00E C00K H00B 109.5 . . ?
C00E C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00B C00L C00X 120.8(2) . . ?
C011 C00L C00B 116.9(2) . . ?
C011 C00L C00X 122.3(2) . . ?
C00G C00M H00M 120.0 . . ?
C00P C00M C00G 119.9(2) . . ?
C00P C00M H00M 120.0 . . ?
C00F C00N C00W 122.0(2) . . ?
C00Z C00N C00F 117.8(2) . . ?
C00Z C00N C00W 120.1(2) . . ?
C00I C00O H00O 120.1 . . ?
C00P C00O C00I 119.9(2) . . ?
C00P C00O H00O 120.1 . . ?
C00M C00P C00O 119.7(2) . . ?
C00M C00P H00P 120.2 . . ?
C00O C00P H00P 120.2 . . ?
C006 C00Q H00D 109.5 . . ?
C006 C00Q H00E 109.5 . . ?
C006 C00Q H00F 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
H00D C00Q H00F 109.5 . . ?
H00E C00Q H00F 109.5 . . ?
C00F C00R C016 120.6(2) . . ?
C015 C00R C00F 118.3(2) . . ?
C015 C00R C016 120.9(2) . . ?
C00D C00S H00H 109.5 . . ?
C00D C00S H00J 109.5 . . ?
C00D C00S H00K 109.5 . . ?
H00H C00S H00J 109.5 . . ?
H00H C00S H00K 109.5 . . ?
H00J C00S H00K 109.5 . . ?
C00C C00T H00L 109.5 . . ?
C00C C00T H00N 109.5 . . ?
C00C C00T H00Q 109.5 . . ?
H00L C00T H00N 109.5 . . ?
H00L C00T H00Q 109.5 . . ?
H00N C00T H00Q 109.5 . . ?
C00H C00U C017 120.9(2) . . ?
C01B C00U C00H 118.6(2) . . ?
C01B C00U C017 120.4(2) . . ?
C00H C00V C013 120.8(2) . . ?
C012 C00V C00H 118.7(2) . . ?
C012 C00V C013 120.3(2) . . ?
C00N C00W H00R 109.5 . . ?
C00N C00W H00S 109.5 . . ?
C00N C00W H00T 109.5 . . ?
H00R C00W H00S 109.5 . . ?
H00R C00W H00T 109.5 . . ?
H00S C00W H00T 109.5 . . ?
C00L C00X H00U 109.5 . . ?
C00L C00X H00V 109.5 . . ?
C00L C00X H00W 109.5 . . ?
H00U C00X H00V 109.5 . . ?
H00U C00X H00W 109.5 . . ?
H00V C00X H00W 109.5 . . ?
C005 C00Y H00X 109.5 . . ?
C005 C00Y H00Y 109.5 . . ?
C005 C00Y H 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
H00X C00Y H 109.5 . . ?
H00Y C00Y H 109.5 . . ?
C00N C00Z H00Z 118.8 . . ?
C018 C00Z C00N 122.3(3) . . ?
C018 C00Z H00Z 118.8 . . ?
C00A C010 H01A 109.5 . . ?
C00A C010 H01B 109.5 . . ?
C00A C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00L C011 H011 119.5 . . ?
C01D C011 C00L 120.9(2) . . ?
C01D C011 H011 119.5 . . ?
C00V C012 H012 119.5 . . ?
C01A C012 C00V 121.0(3) . . ?
C01A C012 H012 119.5 . . ?
C00V C013 H01D 109.5 . . ?
C00V C013 H01E 109.5 . . ?
C00V C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00J C014 H01G 109.5 . . ?
C00J C014 H01H 109.5 . . ?
C00J C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00R C015 H015 119.3 . . ?
C018 C015 C00R 121.4(3) . . ?
C018 C015 H015 119.3 . . ?
C00R C016 H01J 109.5 . . ?
C00R C016 H01K 109.5 . . ?
C00R C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00U C017 H01M 109.5 . . ?
C00U C017 H01N 109.5 . . ?
C00U C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00Z C018 C015 119.1(2) . . ?
C00Z C018 H018 120.4 . . ?
C015 C018 H018 120.4 . . ?
C00J C019 H019 119.1 . . ?
C01D C019 C00J 121.8(3) . . ?
C01D C019 H019 119.1 . . ?
C012 C01A H01P 120.2 . . ?
C01B C01A C012 119.5(2) . . ?
C01B C01A H01P 120.2 . . ?
C00U C01B H01Q 119.3 . . ?
C01A C01B C00U 121.4(3) . . ?
C01A C01B H01Q 119.3 . . ?
C004 B01C C007 110.82(17) . . ?
C004 B01C C009 109.72(17) . . ?
C007 B01C C009 119.80(18) . . ?
C008 B01C C004 109.90(18) . . ?
C008 B01C C007 102.60(17) . . ?
C008 B01C C009 103.18(17) . . ?
C011 C01D H01R 119.8 . . ?
C019 C01D C011 120.4(2) . . ?
C019 C01D H01R 119.8 . . ?
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
N001 C009 1.290(3) . ?
N001 C00H 1.419(3) . ?
N002 C007 1.280(3) . ?
N002 C00F 1.423(3) . ?
N003 C008 1.154(3) . ?
N003 C00B 1.400(3) . ?
C004 C00G 1.402(3) . ?
C004 C00I 1.396(3) . ?
C004 B01C 1.623(3) . ?
C005 C006 1.336(3) . ?
C005 C00C 1.533(3) . ?
C005 C00Y 1.510(3) . ?
C006 C00E 1.533(3) . ?
C006 C00Q 1.514(3) . ?
C007 C00C 1.554(3) . ?
C007 B01C 1.671(3) . ?
C008 B01C 1.593(3) . ?
C009 C00E 1.549(3) . ?
C009 B01C 1.673(3) . ?
C00A C00C 1.529(3) . ?
C00A C00D 1.329(3) . ?
C00A C010 1.511(3) . ?
C00B C00J 1.403(3) . ?
C00B C00L 1.403(3) . ?
C00C C00T 1.535(3) . ?
C00D C00E 1.529(3) . ?
C00D C00S 1.511(3) . ?
C00E C00K 1.537(3) . ?
C00F C00N 1.403(3) . ?
C00F C00R 1.413(3) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.386(3) . ?
C00H C00U 1.408(3) . ?
C00H C00V 1.407(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.389(3) . ?
C00J C014 1.499(3) . ?
C00J C019 1.389(3) . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C00L C00X 1.500(3) . ?
C00L C011 1.384(3) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.377(3) . ?
C00N C00W 1.497(4) . ?
C00N C00Z 1.394(3) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.383(3) . ?
C00P H00P 0.9500 . ?
C00Q H00D 0.9800 . ?
C00Q H00E 0.9800 . ?
C00Q H00F 0.9800 . ?
C00R C015 1.396(3) . ?
C00R C016 1.498(3) . ?
C00S H00H 0.9800 . ?
C00S H00J 0.9800 . ?
C00S H00K 0.9800 . ?
C00T H00L 0.9800 . ?
C00T H00N 0.9800 . ?
C00T H00Q 0.9800 . ?
C00U C017 1.501(4) . ?
C00U C01B 1.391(3) . ?
C00V C012 1.394(3) . ?
C00V C013 1.506(3) . ?
C00W H00R 0.9800 . ?
C00W H00S 0.9800 . ?
C00W H00T 0.9800 . ?
C00X H00U 0.9800 . ?
C00X H00V 0.9800 . ?
C00X H00W 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Y H00Y 0.9800 . ?
C00Y H 0.9800 . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.376(4) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01D 1.384(4) . ?
C012 H012 0.9500 . ?
C012 C01A 1.386(4) . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H015 0.9500 . ?
C015 C018 1.378(4) . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01D 1.383(4) . ?
C01A H01P 0.9500 . ?
C01A C01B 1.379(4) . ?
C01B H01Q 0.9500 . ?
C01D H01R 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
N001 C009 C00E C006 -114.2(2) . . . . ?
N001 C009 C00E C00D 127.6(2) . . . . ?
N001 C009 C00E C00K 6.2(3) . . . . ?
N001 C009 B01C C004 -62.6(3) . . . . ?
N001 C009 B01C C007 167.6(2) . . . . ?
N001 C009 B01C C008 54.5(3) . . . . ?
N001 C00H C00U C017 -0.6(3) . . . . ?
N001 C00H C00U C01B 176.1(2) . . . . ?
N001 C00H C00V C012 -176.6(2) . . . . ?
N001 C00H C00V C013 -0.7(3) . . . . ?
N002 C007 C00C C005 116.0(2) . . . . ?
N002 C007 C00C C00A -125.7(2) . . . . ?
N002 C007 C00C C00T -4.3(3) . . . . ?
N002 C007 B01C C004 62.0(3) . . . . ?
N002 C007 B01C C008 -55.3(3) . . . . ?
N002 C007 B01C C009 -168.7(2) . . . . ?
N002 C00F C00N C00W 1.2(3) . . . . ?
N002 C00F C00N C00Z -175.0(2) . . . . ?
N002 C00F C00R C015 175.8(2) . . . . ?
N002 C00F C00R C016 0.4(3) . . . . ?
N003 C00B C00J C014 1.5(3) . . . . ?
N003 C00B C00J C019 -178.7(2) . . . . ?
N003 C00B C00L C00X -1.4(3) . . . . ?
N003 C00B C00L C011 178.9(2) . . . . ?
C004 C00G C00M C00P 0.6(4) . . . . ?
C004 C00I C00O C00P 0.7(4) . . . . ?
C005 C006 C00E C009 -82.8(2) . . . . ?
C005 C006 C00E C00D 31.5(3) . . . . ?
C005 C006 C00E C00K 156.6(2) . . . . ?
C006 C005 C00C C007 82.0(2) . . . . ?
C006 C005 C00C C00A -32.3(3) . . . . ?
C006 C005 C00C C00T -157.3(2) . . . . ?
C007 N002 C00F C00N -93.5(3) . . . . ?
C007 N002 C00F C00R 98.6(3) . . . . ?
C009 N001 C00H C00U 95.8(3) . . . . ?
C009 N001 C00H C00V -97.0(3) . . . . ?
C00A C00D C00E C006 -30.9(3) . . . . ?
C00A C00D C00E C009 81.9(2) . . . . ?
C00A C00D C00E C00K -156.2(2) . . . . ?
C00B C00J C019 C01D 0.1(4) . . . . ?
C00B C00L C011 C01D -0.5(4) . . . . ?
C00C C005 C006 C00E 0.0(3) . . . . ?
C00C C005 C006 C00Q -174.5(2) . . . . ?
C00C C007 B01C C004 -117.1(2) . . . . ?
C00C C007 B01C C008 125.62(19) . . . . ?
C00C C007 B01C C009 12.2(3) . . . . ?
C00C C00A C00D C00E -1.4(3) . . . . ?
C00C C00A C00D C00S 172.7(2) . . . . ?
C00D C00A C00C C005 33.1(3) . . . . ?
C00D C00A C00C C007 -80.5(2) . . . . ?
C00D C00A C00C C00T 157.9(2) . . . . ?
C00E C009 B01C C004 116.4(2) . . . . ?
C00E C009 B01C C007 -13.5(3) . . . . ?
C00E C009 B01C C008 -126.55(19) . . . . ?
C00F N002 C007 C00C -176.59(19) . . . . ?
C00F N002 C007 B01C 4.3(3) . . . . ?
C00F C00N C00Z C018 2.1(4) . . . . ?
C00F C00R C015 C018 -2.7(4) . . . . ?
C00G C004 C00I C00O 0.7(3) . . . . ?
C00G C004 B01C C007 67.9(2) . . . . ?
C00G C004 B01C C008 -179.40(19) . . . . ?
C00G C004 B01C C009 -66.6(2) . . . . ?
C00G C00M C00P C00O 0.9(4) . . . . ?
C00H N001 C009 C00E 177.59(19) . . . . ?
C00H N001 C009 B01C -3.4(3) . . . . ?
C00H C00U C01B C01A -2.5(4) . . . . ?
C00H C00V C012 C01A 3.2(4) . . . . ?
C00I C004 C00G C00M -1.3(3) . . . . ?
C00I C004 B01C C007 -113.5(2) . . . . ?
C00I C004 B01C C008 -0.8(3) . . . . ?
C00I C004 B01C C009 111.9(2) . . . . ?
C00I C00O C00P C00M -1.5(4) . . . . ?
C00J C00B C00L C00X 179.5(2) . . . . ?
C00J C00B C00L C011 -0.3(3) . . . . ?
C00J C019 C01D C011 -0.8(4) . . . . ?
C00L C00B C00J C014 -179.4(2) . . . . ?
C00L C00B C00J C019 0.4(3) . . . . ?
C00L C011 C01D C019 1.0(4) . . . . ?
C00N C00F C00R C015 7.9(3) . . . . ?
C00N C00F C00R C016 -167.5(2) . . . . ?
C00N C00Z C018 C015 3.0(4) . . . . ?
C00Q C006 C00E C009 92.1(2) . . . . ?
C00Q C006 C00E C00D -153.54(18) . . . . ?
C00Q C006 C00E C00K -28.5(3) . . . . ?
C00R C00F C00N C00W 168.7(2) . . . . ?
C00R C00F C00N C00Z -7.6(3) . . . . ?
C00R C015 C018 C00Z -2.6(4) . . . . ?
C00S C00D C00E C006 154.50(19) . . . . ?
C00S C00D C00E C009 -92.7(2) . . . . ?
C00S C00D C00E C00K 29.2(3) . . . . ?
C00U C00H C00V C012 -9.4(3) . . . . ?
C00U C00H C00V C013 166.5(2) . . . . ?
C00V C00H C00U C017 -167.6(2) . . . . ?
C00V C00H C00U C01B 9.1(3) . . . . ?
C00V C012 C01A C01B 3.3(4) . . . . ?
C00W C00N C00Z C018 -174.2(2) . . . . ?
C00X C00L C011 C01D 179.8(2) . . . . ?
C00Y C005 C006 C00E 174.9(2) . . . . ?
C00Y C005 C006 C00Q 0.4(3) . . . . ?
C00Y C005 C00C C007 -93.3(2) . . . . ?
C00Y C005 C00C C00A 152.51(19) . . . . ?
C00Y C005 C00C C00T 27.5(3) . . . . ?
C010 C00A C00C C005 -153.72(19) . . . . ?
C010 C00A C00C C007 92.7(2) . . . . ?
C010 C00A C00C C00T -28.9(3) . . . . ?
C010 C00A C00D C00E -174.1(2) . . . . ?
C010 C00A C00D C00S 0.0(4) . . . . ?
C012 C01A C01B C00U -3.7(4) . . . . ?
C013 C00V C012 C01A -172.7(2) . . . . ?
C014 C00J C019 C01D 179.9(2) . . . . ?
C016 C00R C015 C018 172.6(2) . . . . ?
C017 C00U C01B C01A 174.3(2) . . . . ?
B01C C004 C00G C00M 177.3(2) . . . . ?
B01C C004 C00I C00O -177.9(2) . . . . ?
B01C C007 C00C C005 -64.8(2) . . . . ?
B01C C007 C00C C00A 53.5(2) . . . . ?
B01C C007 C00C C00T 174.90(18) . . . . ?
B01C C009 C00E C006 66.7(2) . . . . ?
B01C C009 C00E C00D -51.5(2) . . . . ?
B01C C009 C00E C00K -172.86(18) . . . . ?
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 0.500 0.000 0.500 325.8 56.9 ?
2 0.500 0.500 1.000 325.8 56.9 ?
