#------------------------------------------------------------------------------
#$Date: 2025-01-06 12:27:21 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133992.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_7133992
loop_
_publ_author_name
'Zhang, Zhilai'
'Xu, Yu'
'Peng, Menglin'
'Song, Siyu'
'Wei, Yuanzheng'
'Hu, Huimin'
'Wang, Xiuju'
'Yu, Fuchao'
_publ_section_title
;
 Pd(II)-catalyzed regioselective ring opening/[3+2] annulation reaction of
 enaminones with cyclopropenones: divergent synthesis of
 γ-butenolides and γ-lactams.
;
_journal_issue                   100
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14968
_journal_page_last               14971
_journal_paper_doi               10.1039/d4cc05895j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C31 H25 N O2'
_chemical_formula_sum            'C31 H25 N O2'
_chemical_formula_weight         443.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.940(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.980(3)
_cell_length_b                   5.8496(5)
_cell_length_c                   25.600(3)
_cell_measurement_reflns_used    3696
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.39
_cell_volume                     5108.3(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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  0.0290
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14699
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.194
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0413 before and 0.0287 after correction.
The Ratio of minimum to maximum transmission is 0.9217.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0488
_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)+(0.0622P)²+2.6092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3797
_reflns_number_total             5794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05895j2.cif
_cod_data_source_block           231230yfc95_0ma
_cod_depositor_comments
'Adding full bibliography for 7133991--7133993.cif.'
_cod_original_cell_volume        5108.3(8)
_cod_database_code               7133992
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.986
_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 Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010)
2.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E)
;
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.41141(3) 0.5768(2) 0.40611(5) 0.0475(3) Uani 1 1 d . . . . .
O003 O 0.34699(4) 0.1360(2) 0.55977(6) 0.0562(4) Uani 1 1 d . . . . .
N004 N 0.39355(4) 0.4158(2) 0.47220(6) 0.0343(3) Uani 1 1 d . . . . .
C006 C 0.35896(4) 0.4187(3) 0.48049(7) 0.0328(4) Uani 1 1 d . . . . .
H006 H 0.347307 0.265625 0.472970 0.039 Uiso 1 1 calc R U . . .
C007 C 0.42706(4) 0.2778(3) 0.50710(7) 0.0334(4) Uani 1 1 d . . . . .
C008 C 0.34881(5) 0.6566(3) 0.40086(7) 0.0331(4) Uani 1 1 d . . . . .
C009 C 0.38849(5) 0.5521(3) 0.42522(7) 0.0348(4) Uani 1 1 d . . . . .
C00A C 0.37479(5) 0.3774(3) 0.64439(7) 0.0399(4) Uani 1 1 d . . . . .
C00B C 0.33169(4) 0.5794(3) 0.43214(7) 0.0327(4) Uani 1 1 d . . . . .
C00C C 0.33379(5) 0.8087(3) 0.34829(7) 0.0361(4) Uani 1 1 d . . . . .
C00D C 0.29279(5) 0.6343(3) 0.42574(7) 0.0358(4) Uani 1 1 d . . . . .
C00E C 0.36917(5) 0.4956(3) 0.54391(7) 0.0367(4) Uani 1 1 d . . . . .
H00A H 0.396573 0.539873 0.564927 0.044 Uiso 1 1 calc R U . . .
H00B H 0.353775 0.630326 0.540783 0.044 Uiso 1 1 calc R U . . .
C00F C 0.36229(5) 0.3190(3) 0.58093(7) 0.0371(4) Uani 1 1 d . . . . .
C00G C 0.49323(5) 0.0085(3) 0.57737(8) 0.0436(4) Uani 1 1 d . . . . .
C00H C 0.42306(5) 0.0683(3) 0.52859(8) 0.0432(4) Uani 1 1 d . . . . .
H00H H 0.398311 0.015561 0.519657 0.052 Uiso 1 1 calc R U . . .
C00I C 0.27453(5) 0.8439(3) 0.40312(8) 0.0468(5) Uani 1 1 d . . . . .
H00I H 0.286910 0.953224 0.391663 0.056 Uiso 1 1 calc R U . . .
C00J C 0.27362(5) 0.4759(3) 0.44327(8) 0.0453(4) Uani 1 1 d . . . . .
H00J H 0.285497 0.336135 0.459087 0.054 Uiso 1 1 calc R U . . .
C00K C 0.35260(6) 1.0132(3) 0.35162(9) 0.0471(5) Uani 1 1 d . . . . .
H00K H 0.375027 1.052806 0.386719 0.057 Uiso 1 1 calc R U . . .
C00L C 0.46424(5) 0.3537(3) 0.52119(8) 0.0420(4) Uani 1 1 d . . . . .
H00L H 0.467460 0.495283 0.507611 0.050 Uiso 1 1 calc R U . . .
C00M C 0.49660(5) 0.2182(3) 0.55555(8) 0.0461(5) Uani 1 1 d . . . . .
H00M H 0.521343 0.270027 0.564176 0.055 Uiso 1 1 calc R U . . .
C00N C 0.45594(5) -0.0632(3) 0.56348(9) 0.0491(5) Uani 1 1 d . . . . .
H00N H 0.452847 -0.203233 0.577902 0.059 Uiso 1 1 calc R U . . .
C00O C 0.21935(6) 0.7303(4) 0.41425(9) 0.0594(6) Uani 1 1 d . . . . .
H00O H 0.194707 0.761604 0.409870 0.071 Uiso 1 1 calc R U . . .
C00P C 0.36823(6) 0.2202(4) 0.67914(9) 0.0579(5) Uani 1 1 d . . . . .
H00P H 0.355309 0.083942 0.662337 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.23719(6) 0.5235(4) 0.43745(9) 0.0570(5) Uani 1 1 d . . . . .
H00Q H 0.224706 0.415983 0.449208 0.068 Uiso 1 1 calc R U . . .
C00R C 0.23806(5) 0.8900(4) 0.39760(9) 0.0545(5) Uani 1 1 d . . . . .
H00R H 0.226141 1.030343 0.382498 0.065 Uiso 1 1 calc R U . . .
C00S C 0.30130(5) 0.7489(4) 0.29502(8) 0.0522(5) Uani 1 1 d . . . . .
H00S H 0.288636 0.610840 0.291989 0.063 Uiso 1 1 calc R U . . .
C00T C 0.39278(6) 0.5815(4) 0.67014(9) 0.0578(5) Uani 1 1 d . . . . .
H00T H 0.396677 0.691314 0.647260 0.069 Uiso 1 1 calc R U . . .
C00U C 0.33830(7) 1.1585(4) 0.30323(11) 0.0652(6) Uani 1 1 d . . . . .
H00U H 0.350640 1.297639 0.306127 0.078 Uiso 1 1 calc R U . . .
C00V C 0.39962(7) 0.4649(5) 0.76419(9) 0.0667(6) Uani 1 1 d . . . . .
H00V H 0.408615 0.492468 0.804532 0.080 Uiso 1 1 calc R U . . .
C00W C 0.52897(6) -0.1337(4) 0.61571(10) 0.0639(6) Uani 1 1 d . . . . .
H00C H 0.537292 -0.211893 0.590794 0.096 Uiso 1 1 calc R U . . .
H00D H 0.522681 -0.243617 0.637634 0.096 Uiso 1 1 calc R U . . .
H00E H 0.549687 -0.036164 0.643111 0.096 Uiso 1 1 calc R U . . .
C00X C 0.38090(7) 0.2657(5) 0.73889(9) 0.0703(7) Uani 1 1 d . . . . .
H00X H 0.376550 0.158776 0.761942 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.28761(7) 0.8930(5) 0.24643(10) 0.0733(7) Uani 1 1 d . . . . .
H00Y H 0.265943 0.851176 0.210593 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.40507(8) 0.6239(4) 0.72984(10) 0.0729(7) Uani 1 1 d . . . . .
H00Z H 0.417160 0.762090 0.746701 0.087 Uiso 1 1 calc R U . . .
C010 C 0.30592(8) 1.0983(5) 0.25088(11) 0.0763(8) Uani 1 1 d . . . . .
H010 H 0.296324 1.196556 0.218278 0.092 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'
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
C007 N004 C006 123.06(12) . . ?
C009 N004 C006 111.59(12) . . ?
C009 N004 C007 125.27(13) . . ?
N004 C006 H006 109.5 . . ?
N004 C006 C00B 102.77(12) . . ?
N004 C006 C00E 111.72(13) . . ?
C00B C006 H006 109.5 . . ?
C00B C006 C00E 113.78(14) . . ?
C00E C006 H006 109.5 . . ?
C00H C007 N004 120.43(14) . . ?
C00H C007 C00L 119.03(15) . . ?
C00L C007 N004 120.52(15) . . ?
C00B C008 C009 109.08(14) . . ?
C00B C008 C00C 130.73(15) . . ?
C00C C008 C009 120.11(14) . . ?
O002 C009 N004 126.69(15) . . ?
O002 C009 C008 126.76(15) . . ?
N004 C009 C008 106.51(13) . . ?
C00P C00A C00F 118.81(17) . . ?
C00T C00A C00F 122.76(16) . . ?
C00T C00A C00P 118.43(17) . . ?
C008 C00B C006 110.03(14) . . ?
C008 C00B C00D 129.70(15) . . ?
C00D C00B C006 120.26(14) . . ?
C00K C00C C008 119.99(16) . . ?
C00S C00C C008 121.03(17) . . ?
C00S C00C C00K 118.97(17) . . ?
C00I C00D C00B 121.77(16) . . ?
C00J C00D C00B 120.03(16) . . ?
C00J C00D C00I 118.20(16) . . ?
C006 C00E H00A 108.4 . . ?
C006 C00E H00B 108.4 . . ?
H00A C00E H00B 107.5 . . ?
C00F C00E C006 115.31(14) . . ?
C00F C00E H00A 108.4 . . ?
C00F C00E H00B 108.4 . . ?
O003 C00F C00A 121.17(16) . . ?
O003 C00F C00E 121.29(15) . . ?
C00A C00F C00E 117.54(15) . . ?
C00M C00G C00N 117.36(16) . . ?
C00M C00G C00W 120.99(17) . . ?
C00N C00G C00W 121.64(18) . . ?
C007 C00H H00H 120.0 . . ?
C007 C00H C00N 120.05(16) . . ?
C00N C00H H00H 120.0 . . ?
C00D C00I H00I 119.8 . . ?
C00R C00I C00D 120.39(19) . . ?
C00R C00I H00I 119.8 . . ?
C00D C00J H00J 119.5 . . ?
C00Q C00J C00D 120.92(19) . . ?
C00Q C00J H00J 119.5 . . ?
C00C C00K H00K 119.8 . . ?
C00U C00K C00C 120.4(2) . . ?
C00U C00K H00K 119.8 . . ?
C007 C00L H00L 120.1 . . ?
C007 C00L C00M 119.86(17) . . ?
C00M C00L H00L 120.1 . . ?
C00G C00M C00L 121.99(16) . . ?
C00G C00M H00M 119.0 . . ?
C00L C00M H00M 119.0 . . ?
C00G C00N C00H 121.70(18) . . ?
C00G C00N H00N 119.2 . . ?
C00H C00N H00N 119.2 . . ?
C00Q C00O H00O 120.1 . . ?
C00R C00O H00O 120.1 . . ?
C00R C00O C00Q 119.87(18) . . ?
C00A C00P H00P 119.9 . . ?
C00A C00P C00X 120.2(2) . . ?
C00X C00P H00P 119.9 . . ?
C00J C00Q H00Q 120.0 . . ?
C00O C00Q C00J 120.1(2) . . ?
C00O C00Q H00Q 120.0 . . ?
C00I C00R H00R 119.7 . . ?
C00O C00R C00I 120.5(2) . . ?
C00O C00R H00R 119.7 . . ?
C00C C00S H00S 119.8 . . ?
C00Y C00S C00C 120.3(2) . . ?
C00Y C00S H00S 119.8 . . ?
C00A C00T H00T 119.8 . . ?
C00A C00T C00Z 120.4(2) . . ?
C00Z C00T H00T 119.8 . . ?
C00K C00U H00U 120.0 . . ?
C010 C00U C00K 120.1(2) . . ?
C010 C00U H00U 120.0 . . ?
C00X C00V H00V 120.3 . . ?
C00X C00V C00Z 119.4(2) . . ?
C00Z C00V H00V 120.3 . . ?
C00G C00W H00C 109.5 . . ?
C00G C00W H00D 109.5 . . ?
C00G C00W H00E 109.5 . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C00P C00X H00X 119.6 . . ?
C00V C00X C00P 120.8(2) . . ?
C00V C00X H00X 119.6 . . ?
C00S C00Y H00Y 120.0 . . ?
C010 C00Y C00S 120.1(2) . . ?
C010 C00Y H00Y 120.0 . . ?
C00T C00Z H00Z 119.7 . . ?
C00V C00Z C00T 120.7(2) . . ?
C00V C00Z H00Z 119.7 . . ?
C00U C010 C00Y 120.1(2) . . ?
C00U C010 H010 119.9 . . ?
C00Y C010 H010 119.9 . . ?
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
O002 C009 1.2170(18) . ?
O003 C00F 1.217(2) . ?
N004 C006 1.4630(19) . ?
N004 C007 1.424(2) . ?
N004 C009 1.375(2) . ?
C006 H006 0.9800 . ?
C006 C00B 1.507(2) . ?
C006 C00E 1.540(2) . ?
C007 C00H 1.383(2) . ?
C007 C00L 1.386(2) . ?
C008 C009 1.490(2) . ?
C008 C00B 1.344(2) . ?
C008 C00C 1.478(2) . ?
C00A C00F 1.492(2) . ?
C00A C00P 1.386(3) . ?
C00A C00T 1.380(3) . ?
C00B C00D 1.479(2) . ?
C00C C00K 1.384(3) . ?
C00C C00S 1.384(2) . ?
C00D C00I 1.395(3) . ?
C00D C00J 1.394(2) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00F 1.512(2) . ?
C00G C00M 1.380(3) . ?
C00G C00N 1.384(3) . ?
C00G C00W 1.508(3) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.387(2) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.386(3) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.383(3) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.378(3) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.385(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.378(3) . ?
C00O C00R 1.374(3) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.385(3) . ?
C00U H00U 0.9300 . ?
C00U C010 1.370(3) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.361(3) . ?
C00V C00Z 1.366(3) . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00E 0.9600 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.373(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
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
N004 C006 C00B C008 -0.01(18) . . . . ?
N004 C006 C00B C00D -178.74(14) . . . . ?
N004 C006 C00E C00F -116.96(15) . . . . ?
N004 C007 C00H C00N -178.83(16) . . . . ?
N004 C007 C00L C00M 179.54(16) . . . . ?
C006 N004 C007 C00H 31.9(2) . . . . ?
C006 N004 C007 C00L -146.55(16) . . . . ?
C006 N004 C009 O002 -176.83(17) . . . . ?
C006 N004 C009 C008 1.02(18) . . . . ?
C006 C00B C00D C00I 150.50(16) . . . . ?
C006 C00B C00D C00J -28.6(2) . . . . ?
C006 C00E C00F O003 -5.2(2) . . . . ?
C006 C00E C00F C00A 175.05(14) . . . . ?
C007 N004 C006 C00B -177.56(14) . . . . ?
C007 N004 C006 C00E 60.1(2) . . . . ?
C007 N004 C009 O002 0.0(3) . . . . ?
C007 N004 C009 C008 177.84(15) . . . . ?
C007 C00H C00N C00G -0.5(3) . . . . ?
C007 C00L C00M C00G -1.0(3) . . . . ?
C008 C00B C00D C00I -27.9(3) . . . . ?
C008 C00B C00D C00J 152.92(18) . . . . ?
C008 C00C C00K C00U -178.57(17) . . . . ?
C008 C00C C00S C00Y 179.87(18) . . . . ?
C009 N004 C006 C00B -0.66(17) . . . . ?
C009 N004 C006 C00E -123.02(15) . . . . ?
C009 N004 C007 C00H -144.53(17) . . . . ?
C009 N004 C007 C00L 37.0(2) . . . . ?
C009 C008 C00B C006 0.62(19) . . . . ?
C009 C008 C00B C00D 179.18(16) . . . . ?
C009 C008 C00C C00K -63.5(2) . . . . ?
C009 C008 C00C C00S 115.56(19) . . . . ?
C00A C00P C00X C00V 0.5(4) . . . . ?
C00A C00T C00Z C00V 0.0(4) . . . . ?
C00B C006 C00E C00F 127.22(15) . . . . ?
C00B C008 C009 O002 176.83(17) . . . . ?
C00B C008 C009 N004 -1.02(19) . . . . ?
C00B C008 C00C C00K 120.0(2) . . . . ?
C00B C008 C00C C00S -60.9(3) . . . . ?
C00B C00D C00I C00R 179.92(16) . . . . ?
C00B C00D C00J C00Q -179.76(16) . . . . ?
C00C C008 C009 O002 -0.3(3) . . . . ?
C00C C008 C009 N004 -178.20(14) . . . . ?
C00C C008 C00B C006 177.39(16) . . . . ?
C00C C008 C00B C00D -4.0(3) . . . . ?
C00C C00K C00U C010 -1.8(3) . . . . ?
C00C C00S C00Y C010 -0.8(3) . . . . ?
C00D C00I C00R C00O -0.1(3) . . . . ?
C00D C00J C00Q C00O -0.2(3) . . . . ?
C00E C006 C00B C008 120.95(15) . . . . ?
C00E C006 C00B C00D -57.8(2) . . . . ?
C00F C00A C00P C00X 177.45(19) . . . . ?
C00F C00A C00T C00Z -177.7(2) . . . . ?
C00H C007 C00L C00M 1.0(3) . . . . ?
C00I C00D C00J C00Q 1.1(3) . . . . ?
C00J C00D C00I C00R -0.9(3) . . . . ?
C00K C00C C00S C00Y -1.0(3) . . . . ?
C00K C00U C010 C00Y 0.0(3) . . . . ?
C00L C007 C00H C00N -0.3(3) . . . . ?
C00M C00G C00N C00H 0.6(3) . . . . ?
C00N C00G C00M C00L 0.2(3) . . . . ?
C00P C00A C00F O003 -0.8(3) . . . . ?
C00P C00A C00F C00E 178.92(16) . . . . ?
C00P C00A C00T C00Z 2.1(3) . . . . ?
C00Q C00O C00R C00I 0.9(3) . . . . ?
C00R C00O C00Q C00J -0.8(3) . . . . ?
C00S C00C C00K C00U 2.3(3) . . . . ?
C00S C00Y C010 C00U 1.3(4) . . . . ?
C00T C00A C00F O003 178.91(19) . . . . ?
C00T C00A C00F C00E -1.3(3) . . . . ?
C00T C00A C00P C00X -2.3(3) . . . . ?
C00W C00G C00M C00L -178.75(18) . . . . ?
C00W C00G C00N C00H 179.49(19) . . . . ?
C00X C00V C00Z C00T -1.9(4) . . . . ?
C00Z C00V C00X C00P 1.6(4) . . . . ?
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 0.000 -0.409 0.250 152.3 51.9 ?
2 0.000 -0.062 0.750 152.3 51.9 ?
3 0.500 -0.933 0.250 152.3 51.9 ?
4 0.500 -0.845 0.750 152.3 51.9 ?
