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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546102.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_1546102
loop_
_publ_author_name
'Schneemann, Andreas'
'Rudolf, Robin'
'Henke, Sebastian'
'Takahashi, Yukiko'
'Banh, Hung'
'Hante, Inke'
'Schneider, Christian'
'Noro, Shin-ichiro'
'Fischer, Roland A.'
_publ_section_title
;
 Linker functionalisation triggers an alternative 3D-topology for
 Zn-isophthalate-4,4′-bipyridine frameworks
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              8198
_journal_page_last               8203
_journal_paper_doi               10.1039/C7DT01195D
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C21 H18 N2 O5 Zn'
_chemical_formula_sum            'C21 H18 N2 O5 Zn'
_chemical_formula_weight         443.74
_chemical_name_common            2_CID
_chemical_name_systematic        Zn(P-ip)(bipy)_CID
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-23
_audit_creation_method           ;
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.285(3)
_cell_angle_beta                 108.208(4)
_cell_angle_gamma                97.690(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9902(4)
_cell_length_b                   11.4259(4)
_cell_length_c                   12.1064(5)
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    106.3(5)
_cell_measurement_theta_max      73.7170
_cell_measurement_theta_min      4.1650
_cell_volume                     1194.98(10)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1626874000
_diffrn_orient_matrix_UB_12      0.0245535000
_diffrn_orient_matrix_UB_13      0.0800336000
_diffrn_orient_matrix_UB_21      0.0250075000
_diffrn_orient_matrix_UB_22      -0.0737457000
_diffrn_orient_matrix_UB_23      -0.1205207000
_diffrn_orient_matrix_UB_31      0.0352162000
_diffrn_orient_matrix_UB_32      0.1260824000
_diffrn_orient_matrix_UB_33      -0.0183635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.189
_diffrn_reflns_theta_min         4.185
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.1166
_exptl_crystal_size_min          0.0627
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0309
_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)+(0.0499P)²+0.1933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4323
_reflns_number_total             4677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01195d2.cif
_cod_data_source_block           ascid-propoxy_red
_cod_original_cell_volume        1194.97(9)
_cod_database_code               1546102
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn N2 C20 H50 O5'
_shelx_space_group_comment       ;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_friedel_fraction         is
_olex2_refinement_description    ;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.22369(2) 0.57260(2) 0.12364(2) 0.01253(8) Uani 1 1 d .
O4 O 1.09783(12) 0.59918(10) 0.22700(11) 0.0150(2) Uani 1 1 d .
O3 O 0.88453(12) 0.49307(11) 0.06805(11) 0.0176(2) Uani 1 1 d .
O1 O 0.43332(12) 0.59494(11) 0.12214(11) 0.0184(2) Uani 1 1 d .
O2 O 0.43560(13) 0.66640(12) 0.31573(12) 0.0227(3) Uani 1 1 d .
O5 O 0.97286(13) 0.88130(12) 0.58069(11) 0.0207(3) Uani 1 1 d .
N1 N 0.22429(14) 0.76324(13) 0.12635(13) 0.0144(3) Uani 1 1 d .
N2 N 0.21687(15) 1.37960(13) 0.11521(13) 0.0164(3) Uani 1 1 d .
C3 C 0.73301(17) 0.61174(14) 0.21293(15) 0.0137(3) Uani 1 1 d .
H3 H 0.6778 0.5549 0.1298 0.016 Uiso 1 1 calc R
C4 C 0.88455(17) 0.63728(14) 0.26075(15) 0.0129(3) Uani 1 1 d .
C5 C 0.95961(17) 0.57133(14) 0.17770(15) 0.0127(3) Uani 1 1 d .
C2 C 0.66506(17) 0.67294(15) 0.29187(16) 0.0153(3) Uani 1 1 d .
C15 C 0.2640(2) 0.91717(16) 0.03725(16) 0.0207(3) Uani 1 1 d .
H15 H 0.2924 0.9374 -0.0219 0.025 Uiso 1 1 calc R
C1 C 0.50058(17) 0.64390(15) 0.24097(16) 0.0162(3) Uani 1 1 d .
C19 C 0.11909(19) 1.31675(16) 0.1438(2) 0.0262(4) Uani 1 1 d .
H19 H 0.0483 1.3556 0.1623 0.031 Uiso 1 1 calc R
C8 C 0.74711(18) 0.75974(15) 0.41508(16) 0.0170(3) Uani 1 1 d .
H8 H 0.7007 0.7986 0.4673 0.020 Uiso 1 1 calc R
C6 C 0.96847(17) 0.72526(15) 0.38400(15) 0.0153(3) Uani 1 1 d .
H6 H 1.0697 0.7415 0.4149 0.018 Uiso 1 1 calc R
C12 C 0.18659(18) 0.85064(16) 0.20860(16) 0.0185(3) Uani 1 1 d .
H12 H 0.1613 0.8288 0.2683 0.022 Uiso 1 1 calc R
C20 C 0.3156(2) 1.32017(17) 0.08645(19) 0.0263(4) Uani 1 1 d .
H20 H 0.3840 1.3617 0.0650 0.032 Uiso 1 1 calc R
C7 C 0.89991(18) 0.78889(15) 0.46097(15) 0.0160(3) Uani 1 1 d .
C16 C 0.2620(2) 0.79754(16) 0.04228(16) 0.0200(3) Uani 1 1 d .
H16 H 0.2880 0.7382 -0.0155 0.024 Uiso 1 1 calc R
C17 C 0.22065(18) 1.13563(15) 0.11908(15) 0.0163(3) Uani 1 1 d .
C18 C 0.11751(19) 1.19632(17) 0.1473(2) 0.0261(4) Uani 1 1 d .
H18 H 0.0475 1.1567 0.1685 0.031 Uiso 1 1 calc R
C9 C 1.12953(18) 0.92033(16) 0.62217(16) 0.0200(3) Uani 1 1 d .
H9A H 1.1559 0.9445 0.5606 0.024 Uiso 1 1 calc R
H9B H 1.1700 0.8495 0.6300 0.024 Uiso 1 1 calc R
C13 C 0.18357(19) 0.97138(15) 0.20891(16) 0.0191(3) Uani 1 1 d .
H13 H 0.1553 1.0283 0.2668 0.023 Uiso 1 1 calc R
C10 C 1.1908(2) 1.03325(17) 0.74864(16) 0.0220(3) Uani 1 1 d .
H10A H 1.1587 1.0110 0.8086 0.026 Uiso 1 1 calc R
H10B H 1.1557 1.1060 0.7396 0.026 Uiso 1 1 calc R
C11 C 1.3577(2) 1.06885(18) 0.79734(17) 0.0260(4) Uani 1 1 d .
H11A H 1.3883 1.0739 0.7310 0.039 Uiso 1 1 calc GR
H11B H 1.3929 1.0044 0.8236 0.039 Uiso 1 1 calc GR
H11C H 1.3966 1.1506 0.8679 0.039 Uiso 1 1 calc GR
C21 C 0.3210(2) 1.20002(18) 0.0871(2) 0.0278(4) Uani 1 1 d .
H21 H 0.3915 1.1625 0.0662 0.033 Uiso 1 1 calc R
C14 C 0.22326(17) 1.00695(15) 0.12178(16) 0.0162(3) Uani 1 1 d .
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 7 -4 0.1379 0.5285 7.1742 -4.0586 -0.0627 -0.0267 0.9977
-6 1 1 0.0383 -6.3861 0.5682 1.4537 -0.9086 -0.3768 -0.1799
1 -7 4 0.1523 0.6883 -7.3064 3.7947 0.2363 0.0987 -0.9667
6 0 -2 0.0820 6.3778 -0.3558 -1.5672 0.9034 0.3746 0.2085
-1 0 7 0.0444 -0.5225 0.4851 6.8595 0.4759 -0.8756 -0.0832
0 -1 -7 0.0082 0.4526 -1.0102 -6.5774 -0.4776 0.8785 0.0094
6 -1 -2 0.0663 6.0019 -0.9985 -2.0059 0.7914 0.4655 0.1223
4 0 -7 0.0378 3.9976 0.0039 -7.0022 0.0900 0.9436 0.2699
3 -3 5 0.0923 3.0042 -3.0010 4.9944 0.8148 -0.3055 -0.3643
-3 0 7 0.0283 -2.9969 -0.0040 7.0012 0.0727 -0.9184 -0.2346
0 0 7 0.0413 0.0049 -0.0042 6.9982 0.5608 -0.8430 -0.1289
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
O4 Zn1 O3 115.87(5) 1_455 2_665
O4 Zn1 O1 147.66(5) 1_455 .
O4 Zn1 O2 89.08(4) 1_455 .
O4 Zn1 N1 87.80(5) 1_455 .
O4 Zn1 N2 92.25(5) 1_455 1_545
O4 Zn1 C1 118.17(5) 1_455 .
O3 Zn1 O1 96.24(5) 2_665 .
O3 Zn1 O2 154.33(4) 2_665 .
O3 Zn1 N1 86.23(5) 2_665 .
O3 Zn1 N2 92.07(5) 2_665 1_545
O3 Zn1 C1 125.64(5) 2_665 .
O1 Zn1 O2 58.59(4) . .
O1 Zn1 N1 90.68(5) . .
O1 Zn1 N2 90.28(5) . 1_545
O1 Zn1 C1 29.50(5) . .
O2 Zn1 C1 29.09(5) . .
N1 Zn1 O2 88.95(5) . .
N1 Zn1 C1 90.32(5) . .
N2 Zn1 O2 92.92(5) 1_545 .
N2 Zn1 N1 178.13(5) 1_545 .
N2 Zn1 C1 91.31(5) 1_545 .
C5 O4 Zn1 122.98(10) . 1_655
C5 O3 Zn1 157.96(11) . 2_665
C1 O1 Zn1 96.29(10) . .
C1 O2 Zn1 82.67(10) . .
C7 O5 C9 115.99(13) . .
C12 N1 Zn1 123.05(11) . .
C16 N1 Zn1 119.71(11) . .
C16 N1 C12 117.24(14) . .
C19 N2 Zn1 121.89(11) . 1_565
C19 N2 C20 116.92(15) . .
C20 N2 Zn1 121.13(12) . 1_565
C4 C3 H3 120.5 . .
C4 C3 C2 118.93(14) . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.72(14) . .
C3 C4 C6 120.94(14) . .
C6 C4 C5 119.32(14) . .
O4 C5 C4 116.51(14) . .
O3 C5 O4 124.34(14) . .
O3 C5 C4 119.13(14) . .
C3 C2 C1 119.08(14) . .
C8 C2 C3 120.72(14) . .
C8 C2 C1 120.19(14) . .
C16 C15 H15 120.3 . .
C16 C15 C14 119.36(16) . .
C14 C15 H15 120.3 . .
O1 C1 Zn1 54.20(8) . .
O1 C1 C2 117.61(14) . .
O2 C1 Zn1 68.24(9) . .
O2 C1 O1 122.42(15) . .
O2 C1 C2 119.96(15) . .
C2 C1 Zn1 171.35(12) . .
N2 C19 H19 118.3 . .
N2 C19 C18 123.39(16) . .
C18 C19 H19 118.3 . .
C2 C8 H8 120.0 . .
C2 C8 C7 120.02(15) . .
C7 C8 H8 120.0 . .
C4 C6 H6 120.1 . .
C4 C6 C7 119.73(15) . .
C7 C6 H6 120.1 . .
N1 C12 H12 118.3 . .
N1 C12 C13 123.31(16) . .
C13 C12 H12 118.3 . .
N2 C20 H20 118.4 . .
N2 C20 C21 123.26(17) . .
C21 C20 H20 118.4 . .
O5 C7 C8 116.36(14) . .
O5 C7 C6 124.07(15) . .
C6 C7 C8 119.57(15) . .
N1 C16 C15 123.19(15) . .
N1 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C18 C17 C21 117.01(15) . .
C18 C17 C14 121.52(16) . .
C21 C17 C14 121.47(15) . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.65(17) . .
C17 C18 H18 120.2 . .
O5 C9 H9A 109.9 . .
O5 C9 H9B 109.9 . .
O5 C9 C10 109.10(14) . .
H9A C9 H9B 108.3 . .
C10 C9 H9A 109.9 . .
C10 C9 H9B 109.9 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.34(15) . .
C14 C13 H13 120.3 . .
C9 C10 H10A 109.8 . .
C9 C10 H10B 109.8 . .
C9 C10 C11 109.22(15) . .
H10A C10 H10B 108.3 . .
C11 C10 H10A 109.8 . .
C11 C10 H10B 109.8 . .
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 . .
C20 C21 C17 119.75(16) . .
C20 C21 H21 120.1 . .
C17 C21 H21 120.1 . .
C15 C14 C17 121.68(15) . .
C13 C14 C15 117.54(15) . .
C13 C14 C17 120.77(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.0182(11) 1_455
Zn1 O3 2.0450(12) 2_665
Zn1 O1 2.0821(11) .
Zn1 O2 2.3892(13) .
Zn1 N1 2.1668(13) .
Zn1 N2 2.1644(13) 1_545
Zn1 C1 2.5515(16) .
O4 Zn1 2.0183(11) 1_655
O4 C5 1.2674(19) .
O3 Zn1 2.0450(12) 2_665
O3 C5 1.240(2) .
O1 C1 1.264(2) .
O2 C1 1.251(2) .
O5 C7 1.367(2) .
O5 C9 1.440(2) .
N1 C12 1.345(2) .
N1 C16 1.340(2) .
N2 Zn1 2.1644(13) 1_565
N2 C19 1.333(2) .
N2 C20 1.339(2) .
C3 H3 0.9300 .
C3 C4 1.391(2) .
C3 C2 1.398(2) .
C4 C5 1.504(2) .
C4 C6 1.393(2) .
C2 C1 1.509(2) .
C2 C8 1.386(2) .
C15 H15 0.9300 .
C15 C16 1.386(2) .
C15 C14 1.395(2) .
C19 H19 0.9300 .
C19 C18 1.389(2) .
C8 H8 0.9300 .
C8 C7 1.401(2) .
C6 H6 0.9300 .
C6 C7 1.397(2) .
C12 H12 0.9300 .
C12 C13 1.383(2) .
C20 H20 0.9300 .
C20 C21 1.383(2) .
C16 H16 0.9300 .
C17 C18 1.384(2) .
C17 C21 1.389(3) .
C17 C14 1.485(2) .
C18 H18 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.511(2) .
C13 H13 0.9300 .
C13 C14 1.392(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.529(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C21 H21 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
Zn1 O4 C5 O3 22.3(2) 1_655
Zn1 O4 C5 C4 -158.82(10) 1_655
Zn1 O3 C5 O4 -88.7(3) 2_665
Zn1 O3 C5 C4 92.5(3) 2_665
Zn1 O1 C1 O2 -2.11(17) .
Zn1 O1 C1 C2 176.70(11) .
Zn1 O2 C1 O1 1.84(15) .
Zn1 O2 C1 C2 -176.94(13) .
Zn1 N1 C12 C13 -178.48(13) .
Zn1 N1 C16 C15 179.51(14) .
Zn1 N2 C19 C18 -175.70(15) 1_565
Zn1 N2 C20 C21 176.10(16) 1_565
O5 C9 C10 C11 176.03(14) .
N1 C12 C13 C14 -1.0(3) .
N2 C19 C18 C17 -0.6(3) .
N2 C20 C21 C17 -0.2(3) .
C3 C4 C5 O4 179.80(13) .
C3 C4 C5 O3 -1.3(2) .
C3 C4 C6 C7 0.0(2) .
C3 C2 C1 O1 -19.3(2) .
C3 C2 C1 O2 159.56(15) .
C3 C2 C8 C7 1.2(2) .
C4 C3 C2 C1 -179.05(14) .
C4 C3 C2 C8 1.3(2) .
C4 C6 C7 O5 -176.61(15) .
C4 C6 C7 C8 2.5(2) .
C5 C4 C6 C7 178.72(14) .
C2 C3 C4 C5 179.36(14) .
C2 C3 C4 C6 -1.9(2) .
C2 C8 C7 O5 176.04(15) .
C2 C8 C7 C6 -3.2(2) .
C1 C2 C8 C7 -178.39(14) .
C19 N2 C20 C21 -0.9(3) .
C8 C2 C1 O1 160.37(15) .
C8 C2 C1 O2 -20.8(2) .
C6 C4 C5 O4 1.1(2) .
C6 C4 C5 O3 180.00(14) .
C12 N1 C16 C15 0.2(3) .
C12 C13 C14 C15 0.2(3) .
C12 C13 C14 C17 179.73(15) .
C20 N2 C19 C18 1.3(3) .
C7 O5 C9 C10 173.11(14) .
C16 N1 C12 C13 0.8(2) .
C16 C15 C14 C17 -178.80(16) .
C16 C15 C14 C13 0.7(3) .
C18 C17 C21 C20 0.9(3) .
C18 C17 C14 C15 145.49(19) .
C18 C17 C14 C13 -34.0(3) .
C9 O5 C7 C8 -173.72(14) .
C9 O5 C7 C6 5.5(2) .
C21 C17 C18 C19 -0.6(3) .
C21 C17 C14 C15 -34.0(3) .
C21 C17 C14 C13 146.54(18) .
C14 C15 C16 N1 -1.0(3) .
C14 C17 C18 C19 179.93(17) .
C14 C17 C21 C20 -179.58(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 -0.073 -0.969 0.500 347.9 97.2 DMF
