#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:07:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128622.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_7128622
loop_
_publ_author_name
'Yang, Xin'
'Yan, Yongkun'
'Zeng, Weixuan'
'Song, Ying'
'Li, Wenhao'
'Zhao, Lingli'
'Zhao, Yan'
'Chen, Huajie'
'Liu, Yunqi'
_publ_section_title
;
 Bis-acenaphthoquinone diimides with high electron deficiency and good
 coplanar conformation.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7822
_journal_page_last               7825
_journal_paper_doi               10.1039/d1cc02693c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C52 H42 N2 O6'
_chemical_formula_sum            'C52 H42 N2 O6'
_chemical_formula_weight         790.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-05-22 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1033(9)
_cell_length_b                   8.4274(5)
_cell_length_c                   34.064(3)
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2020
_cell_measurement_theta_min      5.1800
_cell_volume                     4622.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  45.00   1.00    8.00    --  -40.73   0.00-180.00   43
  2  ω     41.00  70.00   1.00    8.00    --   40.73-125.00 120.00   29
  3  ω     25.00  92.00   1.00   10.00    --  107.58 -94.00   0.00   67
  4  ω     49.00  90.00   1.00   10.00    --  107.58 -94.00 -60.00   41
  5  ω     35.00 133.00   1.00   10.00    --  107.58 -45.00  90.00   98
  6  ω     85.00 116.00   1.00   10.00    --  107.58  61.00-120.00   31
  7  ω    139.00 178.00   1.00   10.00    --  107.58  61.00-120.00   39
  8  ω   -129.00 -18.00   1.00    8.00    --  -40.73   0.00-180.00  111
  9  ω     -8.00  18.00   1.00   10.00    --  -40.98  37.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0284464000
_diffrn_orient_matrix_UB_12      -0.0370680000
_diffrn_orient_matrix_UB_13      -0.0896370000
_diffrn_orient_matrix_UB_21      -0.0789281000
_diffrn_orient_matrix_UB_22      0.0216450000
_diffrn_orient_matrix_UB_23      -0.0546366000
_diffrn_orient_matrix_UB_31      0.0459111000
_diffrn_orient_matrix_UB_32      0.0142966000
_diffrn_orient_matrix_UB_33      -0.1494334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11837
_diffrn_reflns_point_group_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.725
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.814
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1534P)²+0.8452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.458
_reflns_Friedel_fraction_full    0.505
_reflns_Friedel_fraction_max     0.464
_reflns_number_gt                5457
_reflns_number_total             6790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02693c2.cif
_cod_data_source_block           y1_2
_cod_depositor_comments          'Adding full bibliography for 7128622.cif.'
_cod_database_code               7128622
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9(6)
 0.1(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C35, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim O4: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C27 \\sim C35: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C18) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C47(H47), C50(H50)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C22(H22), C23(H23), C29(H29),
 C30(H30), C36(H36), C37(H37), C43(H43), C44(H44), C45(H45)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-10-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.222
_oxdiff_exptl_absorpt_empirical_full_min 0.648
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'
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 0.4442(3) -0.2328(5) 0.69357(14) 0.0283(10) Uani 1 1 d . . . . .
O2 O 0.6560(3) -0.2342(6) 0.60479(17) 0.0366(12) Uani 1 1 d . U . . .
O5 O 0.2979(3) 0.7375(5) 0.31187(17) 0.0345(12) Uani 1 1 d . . . . .
O6 O 0.0843(3) 0.7416(5) 0.40018(16) 0.0340(12) Uani 1 1 d . . . . .
N1 N 0.5524(3) -0.2270(6) 0.64910(17) 0.0227(11) Uani 1 1 d . . . . .
N2 N 0.1927(3) 0.7376(6) 0.35623(17) 0.0231(11) Uani 1 1 d . . . . .
C1 C 0.5993(4) -0.3237(7) 0.67592(19) 0.0256(13) Uani 1 1 d . . . . .
C2 C 0.5829(4) -0.4880(7) 0.6753(2) 0.0278(13) Uani 1 1 d . . . . .
C3 C 0.6290(4) -0.5825(7) 0.7020(2) 0.0316(15) Uani 1 1 d . . . . .
H3 H 0.619671 -0.691320 0.702849 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6875(4) -0.5162(8) 0.7266(2) 0.0357(16) Uani 1 1 d . . . . .
H4 H 0.716588 -0.580505 0.744015 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7032(4) -0.3560(8) 0.7255(2) 0.0319(14) Uani 1 1 d . . . . .
H5 H 0.743908 -0.313520 0.741802 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6591(4) -0.2565(7) 0.7006(3) 0.0334(17) Uani 1 1 d . . . . .
C7 C 0.6759(5) -0.0793(8) 0.7002(2) 0.0375(16) Uani 1 1 d . . . . .
H7 H 0.630360 -0.027593 0.685982 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7587(6) -0.0433(10) 0.6776(4) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.763671 0.068958 0.673470 0.094 Uiso 1 1 calc R U . . .
H8B H 0.758236 -0.096872 0.652776 0.094 Uiso 1 1 calc R U . . .
H8C H 0.805028 -0.079974 0.692916 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6807(6) -0.0074(9) 0.7404(3) 0.0454(19) Uani 1 1 d . . . . .
H9A H 0.729540 -0.045401 0.753545 0.068 Uiso 1 1 calc R U . . .
H9B H 0.632353 -0.036939 0.755210 0.068 Uiso 1 1 calc R U . . .
H9C H 0.683219 0.106048 0.738228 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5200(4) -0.5619(7) 0.6485(2) 0.0309(14) Uani 1 1 d . . . . .
H10 H 0.483270 -0.476526 0.639466 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4656(5) -0.6856(9) 0.6680(3) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.498420 -0.777094 0.674310 0.077 Uiso 1 1 calc R U . . .
H11B H 0.421769 -0.715687 0.650349 0.077 Uiso 1 1 calc R U . . .
H11C H 0.442067 -0.642340 0.691539 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5620(5) -0.6315(12) 0.6120(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.595865 -0.551775 0.599850 0.081 Uiso 1 1 calc R U . . .
H12B H 0.520348 -0.666617 0.593826 0.081 Uiso 1 1 calc R U . . .
H12C H 0.596081 -0.719853 0.619570 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4702(4) -0.1851(6) 0.66201(19) 0.0231(12) Uani 1 1 d . . . . .
C14 C 0.4222(3) -0.0882(6) 0.63416(19) 0.0210(11) Uani 1 1 d . . . . .
C15 C 0.3390(3) -0.0456(7) 0.6422(2) 0.0292(14) Uani 1 1 d . . . . .
H15 H 0.314209 -0.082145 0.665176 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2939(4) 0.0484(8) 0.6171(2) 0.0347(15) Uani 1 1 d . . . . .
H16 H 0.239329 0.075497 0.622953 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3313(4) 0.1028(8) 0.58244(19) 0.0298(14) Uani 1 1 d . . . . .
C18 C 0.4122(4) 0.0595(6) 0.57403(18) 0.0208(11) Uani 1 1 d . U . . .
C19 C 0.4589(3) -0.0358(6) 0.59920(19) 0.0228(12) Uani 1 1 d . . . . .
C20 C 0.5407(4) -0.0758(6) 0.58842(19) 0.0233(12) Uani 1 1 d . . . . .
C21 C 0.5889(4) -0.1836(7) 0.6137(2) 0.0284(14) Uani 1 1 d . . . . .
C22 C 0.5710(3) -0.0159(7) 0.55374(18) 0.0247(12) Uani 1 1 d . . . . .
H22 H 0.625132 -0.041437 0.546546 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5243(4) 0.0826(6) 0.5284(2) 0.0270(14) Uani 1 1 d . . . . .
H23 H 0.547940 0.121359 0.505427 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4424(3) 0.1217(6) 0.53799(16) 0.0186(11) Uani 1 1 d . . . . .
C25 C 0.3729(4) 0.2127(7) 0.51979(19) 0.0250(12) Uani 1 1 d . . . . .
C26 C 0.3011(4) 0.1987(9) 0.5491(2) 0.0349(15) Uani 1 1 d . . . . .
C27 C 0.3696(4) 0.2947(8) 0.4854(2) 0.0327(13) Uani 1 1 d . U . . .
C28 C 0.3003(3) 0.3905(7) 0.46796(19) 0.0245(13) Uani 1 1 d . . . . .
C29 C 0.2187(3) 0.4261(7) 0.47692(17) 0.0227(12) Uani 1 1 d . . . . .
H29 H 0.194443 0.385008 0.499513 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1723(4) 0.5249(8) 0.4518(2) 0.0301(14) Uani 1 1 d . . . . .
H30 H 0.117951 0.549420 0.458751 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2035(3) 0.5873(6) 0.41712(18) 0.0199(11) Uani 1 1 d . . . . .
C32 C 0.2848(3) 0.5495(6) 0.40663(17) 0.0164(11) Uani 1 1 d . . . . .
C33 C 0.3309(3) 0.4537(7) 0.43193(17) 0.0188(11) Uani 1 1 d . . . . .
C34 C 0.4127(3) 0.4103(7) 0.42295(19) 0.0239(13) Uani 1 1 d . . . . .
C35 C 0.4407(4) 0.3065(9) 0.4554(2) 0.0390(13) Uani 1 1 d . U . . .
C36 C 0.4508(4) 0.4619(8) 0.38970(19) 0.0330(15) Uani 1 1 d . . . . .
H36 H 0.505731 0.435502 0.384386 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4043(4) 0.5575(7) 0.3633(2) 0.0292(14) Uani 1 1 d . . . . .
H37 H 0.428662 0.591577 0.340045 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3236(3) 0.6004(7) 0.37156(19) 0.0228(12) Uani 1 1 d . . . . .
C39 C 0.2731(4) 0.6958(7) 0.34415(19) 0.0245(13) Uani 1 1 d . . . . .
C40 C 0.1540(4) 0.6922(7) 0.39215(19) 0.0238(12) Uani 1 1 d . . . . .
C41 C 0.1451(3) 0.8413(7) 0.33056(18) 0.0224(12) Uani 1 1 d . . . . .
C42 C 0.0889(4) 0.7710(7) 0.30507(19) 0.0225(13) Uani 1 1 d . . . . .
C43 C 0.0441(4) 0.8725(8) 0.2808(2) 0.0310(14) Uani 1 1 d . . . . .
H43 H 0.004388 0.830553 0.263918 0.037 Uiso 1 1 calc R U . . .
C44 C 0.0575(4) 1.0349(8) 0.2813(2) 0.0336(15) Uani 1 1 d . . . . .
H44 H 0.027805 1.100631 0.264445 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1144(4) 1.0985(7) 0.3067(2) 0.0313(14) Uani 1 1 d . . . . .
H45 H 0.121647 1.207998 0.307249 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1616(4) 1.0044(7) 0.3315(2) 0.0291(14) Uani 1 1 d . . . . .
C47 C 0.2236(4) 1.0759(8) 0.3599(2) 0.0339(15) Uani 1 1 d . . . . .
H47 H 0.261533 0.990028 0.367319 0.041 Uiso 1 1 calc R U . . .
C48 C 0.1829(6) 1.1314(14) 0.3973(3) 0.071(3) Uani 1 1 d . . . . .
H48A H 0.146651 1.218911 0.391685 0.107 Uiso 1 1 calc R U . . .
H48B H 0.224799 1.164590 0.415614 0.107 Uiso 1 1 calc R U . . .
H48C H 0.151317 1.045997 0.408510 0.107 Uiso 1 1 calc R U . . .
C49 C 0.2766(6) 1.2040(10) 0.3418(3) 0.053(2) Uani 1 1 d . . . . .
H49A H 0.301416 1.164810 0.318094 0.080 Uiso 1 1 calc R U . . .
H49B H 0.319406 1.234176 0.359940 0.080 Uiso 1 1 calc R U . . .
H49C H 0.242666 1.294546 0.335882 0.080 Uiso 1 1 calc R U . . .
C50 C 0.0738(4) 0.5911(7) 0.3027(2) 0.0334(15) Uani 1 1 d . . . . .
H50 H 0.120689 0.538391 0.315610 0.040 Uiso 1 1 calc R U . . .
C51 C -0.0038(5) 0.5455(8) 0.3247(3) 0.0444(18) Uani 1 1 d . . . . .
H51A H 0.003976 0.565134 0.352205 0.067 Uiso 1 1 calc R U . . .
H51B H -0.015083 0.434910 0.320601 0.067 Uiso 1 1 calc R U . . .
H51C H -0.049645 0.607462 0.315249 0.067 Uiso 1 1 calc R U . . .
C52 C 0.0720(5) 0.5355(8) 0.2599(3) 0.0444(18) Uani 1 1 d . . . . .
H52A H 0.024057 0.578812 0.247062 0.067 Uiso 1 1 calc R U . . .
H52B H 0.069498 0.421709 0.259138 0.067 Uiso 1 1 calc R U . . .
H52C H 0.121321 0.571043 0.246776 0.067 Uiso 1 1 calc R U . . .
O3 O 0.2332(4) 0.2619(9) 0.5484(2) 0.071(2) Uani 1 1 d . U . A 2
O4 O 0.5078(4) 0.2463(9) 0.4580(2) 0.0667(17) Uani 1 1 d . U . B 2
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'
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
C13 N1 C1 115.3(5) . . ?
C21 N1 C1 118.5(5) . . ?
C21 N1 C13 126.2(5) . . ?
C39 N2 C40 126.0(5) . . ?
C39 N2 C41 117.4(5) . . ?
C40 N2 C41 116.6(5) . . ?
C2 C1 N1 116.7(6) . . ?
C6 C1 N1 120.9(5) . . ?
C6 C1 C2 122.4(6) . . ?
C1 C2 C3 116.4(6) . . ?
C1 C2 C10 122.9(6) . . ?
C3 C2 C10 120.7(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 121.0(6) . . ?
C5 C6 C1 118.4(6) . . ?
C5 C6 C7 120.6(7) . . ?
C6 C7 H7 108.0 . . ?
C6 C7 C8 110.2(6) . . ?
C8 C7 H7 108.0 . . ?
C9 C7 C6 113.4(7) . . ?
C9 C7 H7 108.0 . . ?
C9 C7 C8 109.0(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.1 . . ?
C2 C10 C11 114.2(6) . . ?
C2 C10 C12 110.8(5) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C12 110.3(6) . . ?
C12 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 N1 120.2(5) . . ?
O1 C13 C14 124.8(5) . . ?
N1 C13 C14 115.0(5) . . ?
C15 C14 C13 120.9(6) . . ?
C19 C14 C13 120.1(5) . . ?
C19 C14 C15 119.0(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C26 133.3(6) . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 C26 107.1(5) . . ?
C17 C18 C19 122.2(6) . . ?
C17 C18 C24 113.8(5) . . ?
C19 C18 C24 124.0(5) . . ?
C14 C19 C20 122.7(6) . . ?
C18 C19 C14 118.5(5) . . ?
C18 C19 C20 118.8(6) . . ?
C19 C20 C21 119.2(6) . . ?
C22 C20 C19 117.9(5) . . ?
C22 C20 C21 122.8(5) . . ?
O2 C21 N1 120.4(6) . . ?
O2 C21 C20 123.1(6) . . ?
N1 C21 C20 116.5(5) . . ?
C20 C22 H22 118.3 . . ?
C20 C22 C23 123.4(5) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C18 C24 C25 107.0(5) . . ?
C23 C24 C18 116.0(5) . . ?
C23 C24 C25 137.0(5) . . ?
C24 C25 C26 104.8(5) . . ?
C27 C25 C24 130.4(5) . . ?
C27 C25 C26 124.8(5) . . ?
C17 C26 C25 107.2(5) . . ?
O3 C26 C17 123.3(7) . . ?
O3 C26 C25 129.2(7) . . ?
C25 C27 C28 130.1(5) . . ?
C25 C27 C35 125.1(5) . . ?
C28 C27 C35 104.8(5) . . ?
C29 C28 C27 137.4(6) . . ?
C29 C28 C33 115.9(5) . . ?
C33 C28 C27 106.6(5) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.3(5) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C32 118.2(5) . . ?
C30 C31 C40 121.8(5) . . ?
C32 C31 C40 120.1(5) . . ?
C31 C32 C38 124.2(5) . . ?
C33 C32 C31 118.3(5) . . ?
C33 C32 C38 117.5(5) . . ?
C32 C33 C28 124.3(5) . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 C28 114.6(5) . . ?
C33 C34 C35 106.1(5) . . ?
C36 C34 C33 121.5(6) . . ?
C36 C34 C35 132.4(5) . . ?
C34 C35 C27 107.9(5) . . ?
O4 C35 C27 126.6(7) . . ?
O4 C35 C34 125.4(7) . . ?
C34 C36 H36 121.0 . . ?
C34 C36 C37 118.1(6) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.1(6) . . ?
C38 C37 H37 119.4 . . ?
C32 C38 C39 117.1(5) . . ?
C37 C38 C32 120.6(5) . . ?
C37 C38 C39 122.2(6) . . ?
O5 C39 N2 119.6(6) . . ?
O5 C39 C38 123.1(6) . . ?
N2 C39 C38 117.3(5) . . ?
O6 C40 N2 120.0(5) . . ?
O6 C40 C31 125.0(6) . . ?
N2 C40 C31 115.1(5) . . ?
C42 C41 N2 117.6(5) . . ?
C42 C41 C46 123.9(6) . . ?
C46 C41 N2 118.4(5) . . ?
C41 C42 C43 116.6(6) . . ?
C41 C42 C50 123.9(6) . . ?
C43 C42 C50 119.6(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.9(6) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C47 122.0(6) . . ?
C45 C46 C41 116.3(6) . . ?
C45 C46 C47 121.5(6) . . ?
C46 C47 H47 106.4 . . ?
C48 C47 C46 112.1(6) . . ?
C48 C47 H47 106.4 . . ?
C49 C47 C46 113.4(6) . . ?
C49 C47 H47 106.4 . . ?
C49 C47 C48 111.7(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 H50 107.5 . . ?
C51 C50 C42 111.0(5) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C52 112.3(6) . . ?
C52 C50 C42 110.7(6) . . ?
C52 C50 H50 107.5 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O1 C13 1.221(8) . ?
O2 C21 1.201(8) . ?
O5 C39 1.222(8) . ?
O6 C40 1.229(7) . ?
N1 C1 1.439(7) . ?
N1 C13 1.439(7) . ?
N1 C21 1.391(9) . ?
N2 C39 1.404(8) . ?
N2 C40 1.425(8) . ?
N2 C41 1.454(7) . ?
C1 C2 1.410(9) . ?
C1 C6 1.399(10) . ?
C2 C3 1.418(9) . ?
C2 C10 1.500(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(9) . ?
C6 C7 1.518(9) . ?
C7 H7 0.9800 . ?
C7 C8 1.569(12) . ?
C7 C9 1.501(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.515(10) . ?
C10 C12 1.531(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.471(8) . ?
C14 C15 1.413(7) . ?
C14 C19 1.401(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(9) . ?
C17 C18 1.383(8) . ?
C17 C26 1.477(9) . ?
C18 C19 1.395(8) . ?
C18 C24 1.421(8) . ?
C19 C20 1.409(8) . ?
C20 C21 1.473(8) . ?
C20 C22 1.375(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.415(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(7) . ?
C24 C25 1.492(8) . ?
C25 C26 1.531(9) . ?
C25 C27 1.360(7) . ?
C26 O3 1.217(9) . ?
C27 C28 1.500(8) . ?
C27 C35 1.539(9) . ?
C28 C29 1.383(7) . ?
C28 C33 1.426(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.409(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(9) . ?
C31 C32 1.393(7) . ?
C31 C40 1.463(8) . ?
C32 C33 1.395(7) . ?
C32 C38 1.415(8) . ?
C33 C34 1.400(7) . ?
C34 C35 1.480(9) . ?
C34 C36 1.360(9) . ?
C35 O4 1.196(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.421(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(8) . ?
C38 C39 1.476(8) . ?
C41 C42 1.387(9) . ?
C41 C46 1.400(8) . ?
C42 C43 1.392(9) . ?
C42 C50 1.537(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(9) . ?
C46 C47 1.515(9) . ?
C47 H47 0.9800 . ?
C47 C48 1.508(12) . ?
C47 C49 1.507(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.505(10) . ?
C50 C52 1.532(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
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 C13 C14 C15 -1.5(9) . . . . ?
O1 C13 C14 C19 178.1(6) . . . . ?
N1 C1 C2 C3 -179.7(6) . . . . ?
N1 C1 C2 C10 -0.2(9) . . . . ?
N1 C1 C6 C5 -179.2(6) . . . . ?
N1 C1 C6 C7 0.7(11) . . . . ?
N1 C13 C14 C15 176.7(5) . . . . ?
N1 C13 C14 C19 -3.7(8) . . . . ?
N2 C41 C42 C43 180.0(5) . . . . ?
N2 C41 C42 C50 0.6(9) . . . . ?
N2 C41 C46 C45 -179.7(6) . . . . ?
N2 C41 C46 C47 -3.4(9) . . . . ?
C1 N1 C13 O1 -0.8(8) . . . . ?
C1 N1 C13 C14 -179.1(5) . . . . ?
C1 N1 C21 O2 4.6(9) . . . . ?
C1 N1 C21 C20 -176.0(5) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C1 C2 C10 C11 -136.5(7) . . . . ?
C1 C2 C10 C12 98.3(8) . . . . ?
C1 C6 C7 C8 -103.9(9) . . . . ?
C1 C6 C7 C9 133.7(8) . . . . ?
C2 C1 C6 C5 -0.6(11) . . . . ?
C2 C1 C6 C7 179.3(7) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C3 C2 C10 C11 43.0(9) . . . . ?
C3 C2 C10 C12 -82.2(8) . . . . ?
C3 C4 C5 C6 1.8(11) . . . . ?
C4 C5 C6 C1 -1.1(11) . . . . ?
C4 C5 C6 C7 179.0(7) . . . . ?
C5 C6 C7 C8 76.0(10) . . . . ?
C5 C6 C7 C9 -46.4(10) . . . . ?
C6 C1 C2 C3 1.6(10) . . . . ?
C6 C1 C2 C10 -178.9(7) . . . . ?
C10 C2 C3 C4 179.5(6) . . . . ?
C13 N1 C1 C2 81.5(7) . . . . ?
C13 N1 C1 C6 -99.8(7) . . . . ?
C13 N1 C21 O2 -174.9(6) . . . . ?
C13 N1 C21 C20 4.4(9) . . . . ?
C13 C14 C15 C16 178.2(6) . . . . ?
C13 C14 C19 C18 -178.3(5) . . . . ?
C13 C14 C19 C20 2.0(9) . . . . ?
C14 C15 C16 C17 0.3(10) . . . . ?
C14 C19 C20 C21 3.1(9) . . . . ?
C14 C19 C20 C22 -179.0(6) . . . . ?
C15 C14 C19 C18 1.3(8) . . . . ?
C15 C14 C19 C20 -178.5(6) . . . . ?
C15 C16 C17 C18 0.8(10) . . . . ?
C15 C16 C17 C26 177.7(7) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C16 C17 C18 C24 179.7(6) . . . . ?
C16 C17 C26 C25 -178.5(7) . . . . ?
C16 C17 C26 O3 6.7(14) . . . . ?
C17 C18 C19 C14 -0.3(9) . . . . ?
C17 C18 C19 C20 179.5(6) . . . . ?
C17 C18 C24 C23 179.3(5) . . . . ?
C17 C18 C24 C25 -1.9(7) . . . . ?
C18 C17 C26 C25 -1.3(8) . . . . ?
C18 C17 C26 O3 -176.1(8) . . . . ?
C18 C19 C20 C21 -176.6(5) . . . . ?
C18 C19 C20 C22 1.2(8) . . . . ?
C18 C24 C25 C26 0.9(6) . . . . ?
C18 C24 C25 C27 179.9(6) . . . . ?
C19 C14 C15 C16 -1.3(9) . . . . ?
C19 C18 C24 C23 -0.3(8) . . . . ?
C19 C18 C24 C25 178.5(5) . . . . ?
C19 C20 C21 O2 173.2(6) . . . . ?
C19 C20 C21 N1 -6.1(8) . . . . ?
C19 C20 C22 C23 -0.4(9) . . . . ?
C20 C22 C23 C24 -0.9(9) . . . . ?
C21 N1 C1 C2 -98.1(7) . . . . ?
C21 N1 C1 C6 80.6(8) . . . . ?
C21 N1 C13 O1 178.7(6) . . . . ?
C21 N1 C13 C14 0.4(8) . . . . ?
C21 C20 C22 C23 177.4(6) . . . . ?
C22 C20 C21 O2 -4.6(10) . . . . ?
C22 C20 C21 N1 176.1(6) . . . . ?
C22 C23 C24 C18 1.1(8) . . . . ?
C22 C23 C24 C25 -177.2(6) . . . . ?
C23 C24 C25 C26 179.3(7) . . . . ?
C23 C24 C25 C27 -1.7(11) . . . . ?
C24 C18 C19 C14 179.3(5) . . . . ?
C24 C18 C19 C20 -1.0(8) . . . . ?
C24 C25 C26 C17 0.2(7) . . . . ?
C24 C25 C26 O3 174.6(9) . . . . ?
C24 C25 C27 C28 -177.7(7) . . . . ?
C24 C25 C27 C35 2.6(10) . . . . ?
C25 C27 C28 C29 -3.7(13) . . . . ?
C25 C27 C28 C33 178.8(6) . . . . ?
C25 C27 C35 C34 -178.3(6) . . . . ?
C25 C27 C35 O4 0.0(13) . . . . ?
C26 C17 C18 C19 -178.4(6) . . . . ?
C26 C17 C18 C24 2.0(8) . . . . ?
C26 C25 C27 C28 1.1(10) . . . . ?
C26 C25 C27 C35 -178.6(8) . . . . ?
C27 C25 C26 C17 -178.8(6) . . . . ?
C27 C25 C26 O3 -4.5(13) . . . . ?
C27 C28 C29 C30 -179.8(7) . . . . ?
C27 C28 C33 C32 179.7(6) . . . . ?
C27 C28 C33 C34 0.5(7) . . . . ?
C28 C27 C35 C34 1.9(8) . . . . ?
C28 C27 C35 O4 -179.8(9) . . . . ?
C28 C29 C30 C31 1.6(10) . . . . ?
C28 C33 C34 C35 0.7(8) . . . . ?
C28 C33 C34 C36 -179.6(6) . . . . ?
C29 C28 C33 C32 1.6(9) . . . . ?
C29 C28 C33 C34 -177.6(5) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C29 C30 C31 C40 -178.7(6) . . . . ?
C30 C31 C32 C33 -1.4(8) . . . . ?
C30 C31 C32 C38 177.8(6) . . . . ?
C30 C31 C40 O6 4.5(10) . . . . ?
C30 C31 C40 N2 -175.8(6) . . . . ?
C31 C32 C33 C28 0.4(8) . . . . ?
C31 C32 C33 C34 179.5(5) . . . . ?
C31 C32 C38 C37 -179.9(6) . . . . ?
C31 C32 C38 C39 -1.8(8) . . . . ?
C32 C31 C40 O6 -174.5(6) . . . . ?
C32 C31 C40 N2 5.1(8) . . . . ?
C32 C33 C34 C35 -178.5(6) . . . . ?
C32 C33 C34 C36 1.2(9) . . . . ?
C32 C38 C39 O5 -175.0(6) . . . . ?
C32 C38 C39 N2 4.3(8) . . . . ?
C33 C28 C29 C30 -2.5(9) . . . . ?
C33 C32 C38 C37 -0.7(8) . . . . ?
C33 C32 C38 C39 177.4(5) . . . . ?
C33 C34 C35 C27 -1.6(8) . . . . ?
C33 C34 C35 O4 -179.9(9) . . . . ?
C33 C34 C36 C37 -2.2(10) . . . . ?
C34 C36 C37 C38 1.8(10) . . . . ?
C35 C27 C28 C29 176.0(7) . . . . ?
C35 C27 C28 C33 -1.5(7) . . . . ?
C35 C34 C36 C37 177.5(7) . . . . ?
C36 C34 C35 C27 178.7(7) . . . . ?
C36 C34 C35 O4 0.4(15) . . . . ?
C36 C37 C38 C32 -0.3(9) . . . . ?
C36 C37 C38 C39 -178.3(6) . . . . ?
C37 C38 C39 O5 3.0(9) . . . . ?
C37 C38 C39 N2 -177.7(6) . . . . ?
C38 C32 C33 C28 -178.8(5) . . . . ?
C38 C32 C33 C34 0.3(8) . . . . ?
C39 N2 C40 O6 177.1(6) . . . . ?
C39 N2 C40 C31 -2.6(8) . . . . ?
C39 N2 C41 C42 97.1(6) . . . . ?
C39 N2 C41 C46 -79.6(7) . . . . ?
C40 N2 C39 O5 177.2(6) . . . . ?
C40 N2 C39 C38 -2.1(9) . . . . ?
C40 N2 C41 C42 -85.0(7) . . . . ?
C40 N2 C41 C46 98.3(7) . . . . ?
C40 C31 C32 C33 177.7(5) . . . . ?
C40 C31 C32 C38 -3.1(8) . . . . ?
C41 N2 C39 O5 -5.1(8) . . . . ?
C41 N2 C39 C38 175.6(5) . . . . ?
C41 N2 C40 O6 -0.6(8) . . . . ?
C41 N2 C40 C31 179.7(5) . . . . ?
C41 C42 C43 C44 2.2(10) . . . . ?
C41 C42 C50 C51 100.4(7) . . . . ?
C41 C42 C50 C52 -134.2(7) . . . . ?
C41 C46 C47 C48 -93.1(8) . . . . ?
C41 C46 C47 C49 139.3(7) . . . . ?
C42 C41 C46 C45 3.8(9) . . . . ?
C42 C41 C46 C47 -179.9(6) . . . . ?
C42 C43 C44 C45 -1.5(10) . . . . ?
C43 C42 C50 C51 -79.0(8) . . . . ?
C43 C42 C50 C52 46.4(8) . . . . ?
C43 C44 C45 C46 1.8(11) . . . . ?
C44 C45 C46 C41 -2.8(10) . . . . ?
C44 C45 C46 C47 -179.1(6) . . . . ?
C45 C46 C47 C48 83.0(9) . . . . ?
C45 C46 C47 C49 -44.6(9) . . . . ?
C46 C41 C42 C43 -3.5(9) . . . . ?
C46 C41 C42 C50 177.1(6) . . . . ?
C50 C42 C43 C44 -178.3(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(6)
2 0.1(6)
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 -0.801 0.250 0.003 441.3 108.4 ?
2 0.114 -0.250 0.503 441.3 108.4 ?
