#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:08:10 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716538.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_7716538
loop_
_publ_author_name
'Xiao, Xiang'
'Shen, Kesheng'
'Jing, Xu'
'Duan, Chunying'
_publ_section_title
;
 A Ru-porphyrin metal-organic framework with Mn²⁺ paddlewheel
 nodes for the selective oxidation of C(sp³)-H bonds.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12604
_journal_page_last               12609
_journal_paper_doi               10.1039/d4dt01332h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C49 H30 Cl Mn2 N4 O11 Ru, 8[C3H7NO]'
_chemical_formula_sum            'C73 H86 Cl Mn2 N12 O19 Ru'
_chemical_formula_weight         1681.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-10
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.800(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.951(3)
_cell_length_b                   23.683(5)
_cell_length_c                   19.487(5)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.25
_cell_volume                     4495(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65738
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.802
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0538
_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)+(0.0795P)²+13.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01332h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7716538.cif.'
_cod_database_code               7716538
_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   0.919
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Shared sites
{C11, O2}
2. Uiso/Uaniso restraints and constraints
O5 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) = Uanis(O2)
3. Others
 Fixed Sof: O5(0.25) H5A(0.25) H5B(0.25) C11(0.25) O6(0.25) O2(0.25) H2A(0.5)
 H2B(0.5) Cl1(0.25)
4.a Riding coordinates:
 O5(H5A,H5B)
4.b Rotating group:
 O2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C9(H9), C8(H8), C15(H15), C17(H17), C4(H4), C3(H3)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 647 electrons were 
found in a volume of 2808Å³ in 1 void per unit cell. 
This is consistent with the presence of 
8[C3H7NO] per formula unit 
which account for 640 electrons 
per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Ru1 Ru 1.000000 0.500000 0.500000 0.0524(2) Uani 1 4 d S T P . .
Mn1 Mn 0.34772(8) 0.500000 0.95507(4) 0.0356(2) Uani 1 2 d S T P . .
O5 O 0.1280(16) 0.500000 0.8924(9) 0.0853(19) Uani 0.5 2 d S TU P A 3
H5A H 0.052486 0.500000 0.908305 0.128 Uiso 0.5 2 d R U P A 3
H5B H 0.100826 0.500000 0.847015 0.128 Uiso 0.5 2 d R U P A 3
O3 O 0.6507(6) 0.500000 0.9362(2) 0.0771(14) Uani 1 2 d S T P A .
O1 O 1.1066(4) 0.91319(13) 0.53459(18) 0.0760(10) Uani 1 1 d . . . . .
N1 N 0.9253(4) 0.56125(13) 0.55684(17) 0.0492(8) Uani 1 1 d . . . . .
O4 O 0.4399(5) 0.500000 0.8665(2) 0.0711(13) Uani 1 2 d S T P A .
C11 C 1.1760(6) 0.500000 0.5681(3) 0.0565(13) Uani 0.5 2 d S T P B 1
C13 C 0.7603(7) 0.500000 0.6975(3) 0.0516(14) Uani 1 2 d S T P . .
C16 C 0.6361(6) 0.500000 0.8138(3) 0.0500(14) Uani 1 2 d S T P A .
C19 C 0.5662(8) 0.500000 0.8766(3) 0.0591(17) Uani 1 2 d S T P . .
C10 C 0.8597(4) 0.55298(16) 0.6115(2) 0.0499(10) Uani 1 1 d . . . . .
C2 C 1.000000 0.8258(2) 0.500000 0.0590(16) Uani 1 2 d S T P . .
C5 C 1.000000 0.7086(2) 0.500000 0.0554(15) Uani 1 2 d S T P . .
C12 C 0.8276(6) 0.500000 0.6364(3) 0.0474(13) Uani 1 2 d S T P . .
C1 C 1.000000 0.8890(3) 0.500000 0.0632(18) Uani 1 2 d S T P . .
C18 C 0.8362(7) 0.500000 0.7642(3) 0.071(2) Uani 1 2 d S T P A .
H18 H 0.933532 0.500000 0.771149 0.086 Uiso 1 2 calc R U P . .
C6 C 1.000000 0.6458(2) 0.500000 0.0564(15) Uani 1 2 d S T P . .
C7 C 0.9366(5) 0.61871(16) 0.5490(2) 0.0524(10) Uani 1 1 d . . . . .
C14 C 0.6166(7) 0.500000 0.6886(3) 0.0659(19) Uani 1 2 d S T P A .
H14 H 0.561117 0.500000 0.642675 0.079 Uiso 1 2 calc R U P . .
C9 C 0.8268(5) 0.60630(17) 0.6381(2) 0.0617(12) Uani 1 1 d . . . . .
H9 H 0.780655 0.612333 0.675636 0.074 Uiso 1 1 calc R U . . .
C8 C 0.8735(5) 0.64632(18) 0.6001(2) 0.0652(13) Uani 1 1 d . . . . .
H8 H 0.866164 0.685950 0.605957 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5556(7) 0.500000 0.7462(3) 0.073(2) Uani 1 2 d S T P . .
H15 H 0.458305 0.500000 0.739734 0.088 Uiso 1 2 calc R U P A .
C17 C 0.7747(7) 0.500000 0.8224(3) 0.077(2) Uani 1 2 d S T P . .
H17 H 0.830186 0.500000 0.868286 0.092 Uiso 1 2 calc R U P A .
C4 C 1.1140(6) 0.7383(2) 0.5349(3) 0.0717(14) Uani 1 1 d . . . . .
H4 H 1.193183 0.718791 0.558845 0.086 Uiso 1 1 calc R U . . .
C3 C 1.1110(6) 0.7964(2) 0.5344(3) 0.0766(14) Uani 1 1 d . . . . .
H3 H 1.188730 0.816646 0.558704 0.092 Uiso 1 1 calc R U . . .
O6 O 1.2860(10) 0.500000 0.6107(5) 0.073(3) Uani 0.5 2 d S T P B 1
O2 O 1.1760(6) 0.500000 0.5681(3) 0.0565(13) Uani 0.5 2 d S T P B 2
H2A H 1.194660 0.480510 0.606473 0.085 Uiso 0.5 1 d R U P B 2
H2B H 1.245159 0.519810 0.565089 0.085 Uiso 0.5 1 d R U P B 2
Cl1 Cl 0.1063(5) 0.500000 0.9147(3) 0.0845(14) Uani 0.5 2 d S TU P A 4
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Ru Ru -1.2594 0.8363 '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
N1 Ru1 N1 90.16(17) 5_766 6_565 ?
N1 Ru1 N1 89.84(17) 5_766 2_756 ?
N1 Ru1 N1 180.00(12) 6_565 2_756 ?
N1 Ru1 N1 90.16(17) 2_756 . ?
N1 Ru1 N1 180.00(15) 5_766 . ?
N1 Ru1 N1 89.84(17) 6_565 . ?
C11 Ru1 N1 90.37(14) . 6_565 ?
C11 Ru1 N1 89.63(14) . 2_756 ?
C11 Ru1 N1 90.37(14) 5_766 5_766 ?
C11 Ru1 N1 89.63(14) . 5_766 ?
C11 Ru1 N1 90.37(14) . . ?
C11 Ru1 N1 89.63(14) 5_766 6_565 ?
C11 Ru1 N1 90.37(14) 5_766 2_756 ?
C11 Ru1 N1 89.63(14) 5_766 . ?
C11 Ru1 C11 180.0 . 5_766 ?
O2 Ru1 N1 90.37(14) . . ?
O3 Mn1 Mn1 68.71(16) 5_667 5_667 ?
O3 Mn1 O5 110.3(4) 5_667 . ?
O3 Mn1 Cl1 97.6(2) 5_667 . ?
O1 Mn1 Mn1 77.53(11) 7_666 5_667 ?
O1 Mn1 Mn1 77.53(11) 4_646 5_667 ?
O1 Mn1 O5 102.49(11) 4_646 . ?
O1 Mn1 O5 102.49(11) 7_666 . ?
O1 Mn1 O3 86.96(10) 7_666 5_667 ?
O1 Mn1 O3 86.96(10) 4_646 5_667 ?
O1 Mn1 O1 154.9(2) 7_666 4_646 ?
O1 Mn1 O4 87.53(10) 7_666 . ?
O1 Mn1 O4 87.53(10) 4_646 . ?
O1 Mn1 Cl1 102.48(11) 7_666 . ?
O1 Mn1 Cl1 102.48(11) 4_646 . ?
O4 Mn1 Mn1 85.74(16) . 5_667 ?
O4 Mn1 O5 95.2(4) . . ?
O4 Mn1 O3 154.5(2) . 5_667 ?
O4 Mn1 Cl1 108.0(2) . . ?
Mn1 O5 H5A 127.9 . . ?
Mn1 O5 H5B 127.6 . . ?
H5A O5 H5B 104.5 . . ?
C19 O3 Mn1 140.6(5) . 5_667 ?
C1 O1 Mn1 129.2(4) . 7_666 ?
C10 N1 Ru1 126.8(3) . . ?
C10 N1 C7 106.8(3) . . ?
C7 N1 Ru1 126.3(2) . . ?
C19 O4 Mn1 117.9(4) . . ?
Ru1 C11 H2A 125.9(11) . 6_565 ?
Ru1 C11 H2B 125.2(10) . 6_565 ?
O6 C11 Ru1 180.0(6) . . ?
O6 C11 H2A 54.1(11) . 6_565 ?
O6 C11 H2B 54.7(10) . 6_565 ?
H2A C11 H2B 108.9 6_565 6_565 ?
C18 C13 C12 120.8(6) . . ?
C18 C13 C14 118.1(5) . . ?
C14 C13 C12 121.1(6) . . ?
C15 C16 C19 119.3(6) . . ?
C17 C16 C19 121.3(6) . . ?
C17 C16 C15 119.4(5) . . ?
O3 C19 C16 113.8(7) . . ?
O4 C19 O3 127.0(6) . . ?
O4 C19 C16 119.2(6) . . ?
N1 C10 C12 125.0(4) . . ?
N1 C10 C9 109.6(3) . . ?
C12 C10 C9 125.4(4) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C1 120.7(3) 2_756 . ?
C3 C2 C3 118.6(6) . 2_756 ?
C4 C5 C6 120.4(3) 2_756 . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C4 119.1(6) 2_756 . ?
C10 C12 C13 116.7(2) 6_565 . ?
C10 C12 C13 116.7(2) . . ?
C10 C12 C10 126.5(5) 6_565 . ?
O1 C1 O1 126.4(6) . 2_756 ?
O1 C1 C2 116.8(3) 2_756 . ?
O1 C1 C2 116.8(3) . . ?
C13 C18 H18 119.2 . . ?
C13 C18 C17 121.7(6) . . ?
C17 C18 H18 119.2 . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 C5 117.2(3) 2_756 . ?
C7 C6 C7 125.6(5) 2_756 . ?
N1 C7 C6 125.8(4) . . ?
N1 C7 C8 108.4(3) . . ?
C6 C7 C8 125.8(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C10 C9 H9 126.5 . . ?
C8 C9 C10 107.0(4) . . ?
C8 C9 H9 126.5 . . ?
C7 C8 H8 126.0 . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 H8 126.0 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C11 O6 H2A 44(2) . 6_565 ?
C11 O6 H2B 43(4) . 6_565 ?
H2A O6 H2B 86.9 6_565 6_565 ?
Ru1 O2 H2A 125.9(11) . 6_565 ?
Ru1 O2 H2A 125.9 . . ?
Ru1 O2 H2B 125.2(10) . 6_565 ?
Ru1 O2 H2B 125.2 . . ?
H2A O2 H2B 74.4 . 6_565 ?
H2A O2 H2B 108.9 . . ?
H2A O2 H2B 108.9 6_565 6_565 ?
H2B O2 H2B 67.5 . 6_565 ?
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 N1 2.054(3) . ?
Ru1 N1 2.054(3) 6_565 ?
Ru1 N1 2.054(3) 5_766 ?
Ru1 N1 2.054(3) 2_756 ?
Ru1 C11 1.970(6) . ?
Ru1 C11 1.970(6) 5_766 ?
Ru1 O2 1.970(6) . ?
Mn1 Mn1 3.1751(18) 5_667 ?
Mn1 O5 2.276(17) . ?
Mn1 O3 2.116(4) 5_667 ?
Mn1 O1 2.106(3) 7_666 ?
Mn1 O1 2.106(3) 4_646 ?
Mn1 O4 2.114(4) . ?
Mn1 Cl1 2.370(5) . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8701 . ?
O3 C19 1.287(8) . ?
O1 C1 1.271(4) . ?
N1 C10 1.374(5) . ?
N1 C7 1.376(5) . ?
O4 C19 1.232(8) . ?
C11 O6 1.231(10) . ?
C11 H2A 0.87(4) 6_565 ?
C11 H2B 0.84(8) 6_565 ?
C13 C12 1.481(7) . ?
C13 C18 1.362(9) . ?
C13 C14 1.405(9) . ?
C16 C19 1.527(8) . ?
C16 C15 1.395(9) . ?
C16 C17 1.355(9) . ?
C10 C12 1.405(5) . ?
C10 C9 1.428(5) . ?
C2 C1 1.497(8) . ?
C2 C3 1.359(6) . ?
C2 C3 1.359(6) 2_756 ?
C5 C6 1.489(8) . ?
C5 C4 1.389(6) 2_756 ?
C5 C4 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(8) . ?
C6 C7 1.403(5) 2_756 ?
C6 C7 1.403(5) . ?
C7 C8 1.438(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.343(6) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.376(7) . ?
C3 H3 0.9500 . ?
O6 H2A 1.008(12) 6_565 ?
O6 H2B 1.01(2) 6_565 ?
O2 H2A 0.8652 . ?
O2 H2A 0.87(4) 6_565 ?
O2 H2B 0.84(8) 6_565 ?
O2 H2B 0.8446 . ?
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 N1 C10 C12 -2.6(7) . . . . ?
Ru1 N1 C10 C9 178.6(3) . . . . ?
Ru1 N1 C7 C6 0.8(6) . . . . ?
Ru1 N1 C7 C8 -178.6(3) . . . . ?
Mn1 O3 C19 O4 0.000(7) 5_667 . . . ?
Mn1 O3 C19 C16 180.000(4) 5_667 . . . ?
Mn1 O1 C1 O1 -2.81(17) 7_666 . . 2_756 ?
Mn1 O1 C1 C2 177.19(17) 7_666 . . . ?
Mn1 O4 C19 O3 0.000(5) . . . . ?
Mn1 O4 C19 C16 180.000(3) . . . . ?
N1 C10 C12 C13 178.1(5) . . . . ?
N1 C10 C12 C10 1.9(10) . . . 6_565 ?
N1 C10 C9 C8 -0.6(6) . . . . ?
N1 C7 C8 C9 0.6(6) . . . . ?
C13 C18 C17 C16 0.000(4) . . . . ?
C13 C14 C15 C16 0.000(4) . . . . ?
C19 C16 C15 C14 180.000(3) . . . . ?
C19 C16 C17 C18 180.000(3) . . . . ?
C10 N1 C7 C6 178.5(4) . . . . ?
C10 N1 C7 C8 -1.0(5) . . . . ?
C10 C9 C8 C7 0.0(6) . . . . ?
C5 C6 C7 N1 179.5(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C5 C4 C3 C2 -0.7(8) . . . . ?
C12 C13 C18 C17 180.000(3) . . . . ?
C12 C13 C14 C15 180.000(3) . . . . ?
C12 C10 C9 C8 -179.4(5) . . . . ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C18 C13 C12 C10 -88.3(5) . . . . ?
C18 C13 C12 C10 88.3(5) . . . 6_565 ?
C18 C13 C14 C15 0.000(4) . . . . ?
C6 C5 C4 C3 -179.7(4) . . . . ?
C6 C7 C8 C9 -178.8(4) . . . . ?
C7 N1 C10 C12 179.8(5) . . . . ?
C7 N1 C10 C9 0.9(5) . . . . ?
C7 C6 C7 N1 -0.5(3) 2_756 . . . ?
C7 C6 C7 C8 178.9(5) 2_756 . . . ?
C14 C13 C12 C10 -91.7(5) . . . 6_565 ?
C14 C13 C12 C10 91.7(5) . . . . ?
C14 C13 C18 C17 0.000(4) . . . . ?
C9 C10 C12 C13 -3.2(8) . . . . ?
C9 C10 C12 C10 -179.5(4) . . . 6_565 ?
C15 C16 C19 O3 180.000(4) . . . . ?
C15 C16 C19 O4 0.000(4) . . . . ?
C15 C16 C17 C18 0.000(4) . . . . ?
C17 C16 C19 O3 0.000(4) . . . . ?
C17 C16 C19 O4 180.000(4) . . . . ?
C17 C16 C15 C14 0.000(4) . . . . ?
C4 C5 C6 C7 97.7(3) . . . . ?
C4 C5 C6 C7 -82.3(3) 2_756 . . . ?
C4 C5 C6 C7 -82.3(3) . . . 2_756 ?
C4 C5 C6 C7 97.7(3) 2_756 . . 2_756 ?
C4 C5 C4 C3 0.3(4) 2_756 . . . ?
C3 C2 C1 O1 -1.5(3) . . . . ?
C3 C2 C1 O1 178.5(3) . . . 2_756 ?
C3 C2 C1 O1 178.5(3) 2_756 . . . ?
C3 C2 C1 O1 -1.5(3) 2_756 . . 2_756 ?
C3 C2 C3 C4 0.4(4) 2_756 . . . ?
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 0.373 -0.371 -0.430 2807.6 646.6 '16 DMF'
