#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:09:41 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717830.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_7717830
loop_
_publ_author_name
'Kataoka, Yusuke'
'Tada, Nozomi'
'Masamori, Naoki'
'Yano, Natsumi'
'Moriyoshi, Chikako'
'Handa, Makoto'
_publ_section_title
;
 Paddlewheel-type and half-paddlewheel-type diruthenium(II,II) complexes
 with 1,8-naphthyridine-2-carboxylate.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3047
_journal_page_last               3056
_journal_paper_doi               10.1039/d4dt03321c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C18 H10 N4 O4 Ru'
_chemical_formula_sum            'C18 H10 N4 O4 Ru'
_chemical_formula_weight         447.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   14.3054(3)
_cell_length_b                   31.5689(6)
_cell_length_c                   33.7968(6)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8160
_cell_measurement_theta_min      3.6520
_cell_volume                     15262.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00   0.00   0.25    0.17    --  -41.76  67.00 -83.00  232
  2  ω      5.00  31.00   0.25    0.17    --  -41.76  67.00 -83.00  104
  3  ω     11.00  37.00   0.25    0.17    --  -41.76  19.00 -30.00  104
  4  ω    -73.00 -30.00   0.25    0.77    -- -103.00  67.00 -83.00  172
  5  ω    -66.00 -41.00   0.25    0.77    -- -103.00  61.00-120.00  100
  6  ω   -139.00 -83.00   0.25    0.77    -- -103.00 -53.00 -46.00  224
  7  ω   -116.00 -73.00   0.25    0.17    --  -41.76-140.00 -91.00  172
  8  ω     39.00  64.00   0.25    0.77    --  113.50 -61.00-180.00  100
  9  ω     83.00 141.00   0.25    0.77    --  113.50 130.00 153.00  232
 10  ω     42.00  70.00   0.25    0.77    --  113.50 -61.00  90.00  112
 11  ω     42.00  71.00   0.25    0.77    --  113.50 -61.00  30.00  116
 12  ω     69.00  98.00   0.25    0.77    --  113.50 -95.00 -60.00  116
 13  ω     42.00 111.00   0.25    0.77    --  113.50-125.00 -30.00  276
 14  ω     48.00  95.00   0.25    0.17    --   41.76-130.00  82.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0495500000
_diffrn_orient_matrix_UB_12      0.0325982000
_diffrn_orient_matrix_UB_13      0.0266485000
_diffrn_orient_matrix_UB_21      0.0955177000
_diffrn_orient_matrix_UB_22      0.0181727000
_diffrn_orient_matrix_UB_23      0.0124713000
_diffrn_orient_matrix_UB_31      -0.0038816000
_diffrn_orient_matrix_UB_32      0.0314586000
_diffrn_orient_matrix_UB_33      -0.0348109000
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10368
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         3.636
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       needle
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+193.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3349
_reflns_number_total             3573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03321c2.cif
_cod_data_source_block           Ru2npc4
_cod_depositor_comments
'Adding full bibliography for 7717829--7717831.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7717830
_shelx_shelxl_version_number     2019/2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C11(H11), C6(H6), C15(H15), C17(H17), C16(H16), C12(H12),
 C2(H2), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.584
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Ru1 Ru 0.70479(2) 0.27888(2) 0.61625(2) 0.02090(13) Uani 1 1 d . . . . .
O3 O 0.7121(2) 0.32391(10) 0.57330(9) 0.0297(7) Uani 1 1 d . . . . .
O1 O 0.8553(2) 0.26534(12) 0.61196(10) 0.0368(8) Uani 1 1 d . . . . .
O4 O 0.7506(3) 0.39097(10) 0.56186(10) 0.0390(8) Uani 1 1 d . . . . .
N2 N 0.5705(3) 0.23354(11) 0.67703(10) 0.0215(7) Uani 1 1 d . . . . .
N3 N 0.7338(3) 0.33266(12) 0.65075(11) 0.0272(8) Uani 1 1 d . . . . .
N1 N 0.7252(3) 0.23237(12) 0.65818(11) 0.0258(8) Uani 1 1 d . . . . .
N4 N 0.7309(3) 0.30022(14) 0.71243(12) 0.0346(9) Uani 1 1 d . . . . .
C5 C 0.6584(3) 0.21861(13) 0.68378(12) 0.0234(9) Uani 1 1 d . . . . .
C10 C 0.7458(3) 0.36700(14) 0.62911(14) 0.0292(10) Uani 1 1 d . . . . .
C8 C 0.5031(3) 0.22215(13) 0.70201(13) 0.0276(9) Uani 1 1 d . . . . .
H8 H 0.441651 0.232534 0.697550 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7557(3) 0.37625(17) 0.70927(14) 0.0337(10) Uani 1 1 d . . . . .
C7 C 0.5184(4) 0.19547(14) 0.73469(14) 0.0322(10) Uani 1 1 d . . . . .
H7 H 0.468077 0.187911 0.751597 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7398(3) 0.33620(16) 0.69140(13) 0.0297(10) Uani 1 1 d . . . . .
C18 C 0.7360(3) 0.36151(14) 0.58456(13) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.7642(3) 0.40751(15) 0.64482(16) 0.0335(10) Uani 1 1 d . . . . .
H11 H 0.773732 0.431175 0.627931 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6063(4) 0.18055(15) 0.74189(13) 0.0345(11) Uani 1 1 d . . . . .
H6 H 0.618446 0.163203 0.764276 0.041 Uiso 1 1 calc R U . . .
C1 C 0.8124(4) 0.21808(19) 0.66275(17) 0.0417(13) Uani 1 1 d . . . . .
C15 C 0.7596(3) 0.3781(2) 0.75085(16) 0.0424(13) Uani 1 1 d . . . . .
H15 H 0.769837 0.404339 0.763987 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6787(4) 0.19137(15) 0.71546(14) 0.0328(10) Uani 1 1 d . . . . .
C17 C 0.7358(4) 0.3032(2) 0.75144(15) 0.0421(13) Uani 1 1 d . . . . .
H17 H 0.730510 0.277899 0.766518 0.050 Uiso 1 1 calc R U . . .
O2 O 0.9630(3) 0.2207(3) 0.63355(19) 0.112(3) Uani 1 1 d . . . . .
C16 C 0.7485(4) 0.3416(2) 0.77193(15) 0.0482(15) Uani 1 1 d . . . . .
H16 H 0.749372 0.342073 0.800031 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7680(3) 0.41181(16) 0.68513(17) 0.0380(12) Uani 1 1 d . . . . .
H12 H 0.778888 0.438815 0.696637 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8837(4) 0.2363(3) 0.63394(18) 0.0543(16) Uani 1 1 d . . . . .
C2 C 0.8371(4) 0.1902(3) 0.69304(19) 0.0610(19) Uani 1 1 d . . . . .
H2 H 0.899585 0.180191 0.694955 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7719(4) 0.1773(2) 0.71990(17) 0.0499(15) Uani 1 1 d . . . . .
H3 H 0.788849 0.159285 0.741212 0.060 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 0.0181 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'
Ru Ru 0.0552 3.2960 '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
O3 Ru1 Ru1 103.23(10) . 11 ?
O3 Ru1 O1 92.20(13) . . ?
O3 Ru1 N2 89.31(13) . 11 ?
O3 Ru1 N3 79.71(14) . . ?
O3 Ru1 N1 168.78(15) . . ?
O1 Ru1 Ru1 164.57(10) . 11 ?
N2 Ru1 Ru1 90.48(10) 11 11 ?
N2 Ru1 O1 89.42(14) 11 . ?
N2 Ru1 N3 168.97(14) 11 . ?
N3 Ru1 Ru1 93.00(10) . 11 ?
N3 Ru1 O1 90.00(14) . . ?
N1 Ru1 Ru1 87.98(11) . 11 ?
N1 Ru1 O1 76.60(14) . . ?
N1 Ru1 N2 91.03(14) . 11 ?
N1 Ru1 N3 99.55(15) . . ?
C18 O3 Ru1 116.4(3) . . ?
C9 O1 Ru1 115.0(3) . . ?
C5 N2 Ru1 121.1(3) . 11 ?
C8 N2 Ru1 120.5(3) . 11 ?
C8 N2 C5 118.0(4) . . ?
C10 N3 Ru1 112.5(3) . . ?
C10 N3 C14 118.5(4) . . ?
C14 N3 Ru1 129.0(3) . . ?
C5 N1 Ru1 124.4(3) . . ?
C1 N1 Ru1 116.9(3) . . ?
C1 N1 C5 118.3(4) . . ?
C17 N4 C14 117.4(5) . . ?
N2 C5 C4 122.0(4) . . ?
N1 C5 N2 115.6(4) . . ?
N1 C5 C4 122.4(4) . . ?
N3 C10 C18 116.3(4) . . ?
N3 C10 C11 124.1(4) . . ?
C11 C10 C18 119.5(4) . . ?
N2 C8 H8 118.4 . . ?
N2 C8 C7 123.2(4) . . ?
C7 C8 H8 118.4 . . ?
C15 C13 C14 118.0(5) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C15 122.9(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
N3 C14 C13 120.4(4) . . ?
N4 C14 N3 116.8(4) . . ?
N4 C14 C13 122.8(4) . . ?
O3 C18 C10 114.8(4) . . ?
O4 C18 O3 124.0(4) . . ?
O4 C18 C10 121.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 H11 120.9 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C4 118.7(4) . . ?
C4 C6 H6 120.7 . . ?
N1 C1 C9 115.1(5) . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 C9 122.4(5) . . ?
C13 C15 H15 120.6 . . ?
C16 C15 C13 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
C5 C4 C6 118.7(5) . . ?
C5 C4 C3 117.9(5) . . ?
C6 C4 C3 123.4(5) . . ?
N4 C17 H17 118.1 . . ?
N4 C17 C16 123.9(6) . . ?
C16 C17 H17 118.1 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
O1 C9 C1 116.0(5) . . ?
O2 C9 O1 125.8(6) . . ?
O2 C9 C1 118.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
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
Ru1 Ru1 2.3582(6) 11 ?
Ru1 O3 2.034(3) . ?
Ru1 O1 2.200(3) . ?
Ru1 N2 2.078(3) 11 ?
Ru1 N3 2.101(4) . ?
Ru1 N1 2.061(4) . ?
O3 C18 1.293(5) . ?
O1 C9 1.249(8) . ?
O4 C18 1.223(6) . ?
N2 C5 1.363(6) . ?
N2 C8 1.331(6) . ?
N3 C10 1.319(6) . ?
N3 C14 1.381(6) . ?
N1 C5 1.360(6) . ?
N1 C1 1.335(6) . ?
N4 C14 1.346(6) . ?
N4 C17 1.324(7) . ?
C5 C4 1.404(6) . ?
C10 C18 1.522(6) . ?
C10 C11 1.410(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.406(7) . ?
C13 C14 1.419(7) . ?
C13 C15 1.408(7) . ?
C13 C12 1.399(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.364(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C6 H6 0.9500 . ?
C6 C4 1.410(7) . ?
C1 C9 1.523(8) . ?
C1 C2 1.396(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(9) . ?
C4 C3 1.413(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(8) . ?
O2 C9 1.236(8) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.364(9) . ?
C3 H3 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
Ru1 O3 C18 O4 174.0(4) . . . . ?
Ru1 O3 C18 C10 -5.7(5) . . . . ?
Ru1 O1 C9 C1 -5.8(7) . . . . ?
Ru1 O1 C9 O2 172.5(7) . . . . ?
Ru1 N2 C5 N1 -5.8(5) 11 . . . ?
Ru1 N2 C5 C4 173.3(3) 11 . . . ?
Ru1 N2 C8 C7 -172.4(3) 11 . . . ?
Ru1 N3 C10 C18 0.3(5) . . . . ?
Ru1 N3 C10 C11 178.7(4) . . . . ?
Ru1 N3 C14 N4 3.9(6) . . . . ?
Ru1 N3 C14 C13 -176.8(3) . . . . ?
Ru1 N1 C5 N2 8.4(5) . . . . ?
Ru1 N1 C5 C4 -170.6(3) . . . . ?
Ru1 N1 C1 C9 -4.2(7) . . . . ?
Ru1 N1 C1 C2 172.6(5) . . . . ?
N2 C5 C4 C6 -2.5(7) . . . . ?
N2 C5 C4 C3 179.6(5) . . . . ?
N2 C8 C7 C6 0.7(7) . . . . ?
N3 C10 C18 O3 3.5(6) . . . . ?
N3 C10 C18 O4 -176.2(5) . . . . ?
N3 C10 C11 C12 -1.5(8) . . . . ?
N1 C5 C4 C6 176.5(4) . . . . ?
N1 C5 C4 C3 -1.4(7) . . . . ?
N1 C1 C9 O1 6.8(8) . . . . ?
N1 C1 C9 O2 -171.7(7) . . . . ?
N1 C1 C2 C3 -1.5(11) . . . . ?
N4 C17 C16 C15 -2.3(9) . . . . ?
C5 N2 C8 C7 -0.3(6) . . . . ?
C5 N1 C1 C9 -177.7(5) . . . . ?
C5 N1 C1 C2 -1.0(9) . . . . ?
C5 C4 C3 C2 -1.1(9) . . . . ?
C10 N3 C14 N4 -177.5(4) . . . . ?
C10 N3 C14 C13 1.8(7) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C8 N2 C5 N1 -177.8(4) . . . . ?
C8 N2 C5 C4 1.2(6) . . . . ?
C8 C7 C6 C4 -2.0(7) . . . . ?
C13 C15 C16 C17 1.5(8) . . . . ?
C7 C6 C4 C5 2.8(7) . . . . ?
C7 C6 C4 C3 -179.4(5) . . . . ?
C14 N3 C10 C18 -178.5(4) . . . . ?
C14 N3 C10 C11 -0.1(7) . . . . ?
C14 N4 C17 C16 0.9(8) . . . . ?
C14 C13 C15 C16 0.3(7) . . . . ?
C14 C13 C12 C11 0.2(7) . . . . ?
C18 C10 C11 C12 176.8(4) . . . . ?
C11 C10 C18 O3 -174.9(4) . . . . ?
C11 C10 C18 O4 5.4(7) . . . . ?
C6 C4 C3 C2 -178.9(6) . . . . ?
C1 N1 C5 N2 -178.5(4) . . . . ?
C1 N1 C5 C4 2.4(7) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C15 C13 C14 N3 179.0(4) . . . . ?
C15 C13 C14 N4 -1.7(7) . . . . ?
C15 C13 C12 C11 179.3(5) . . . . ?
C17 N4 C14 N3 -179.6(4) . . . . ?
C17 N4 C14 C13 1.2(7) . . . . ?
C12 C13 C14 N3 -1.9(7) . . . . ?
C12 C13 C14 N4 177.4(5) . . . . ?
C12 C13 C15 C16 -178.8(5) . . . . ?
C9 C1 C2 C3 175.0(7) . . . . ?
C2 C1 C9 O1 -170.0(6) . . . . ?
C2 C1 C9 O2 11.5(11) . . . . ?
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 -0.439 -0.176 -0.949 3554.8 1110.2 ?
