#------------------------------------------------------------------------------
#$Date: 2022-02-22 05:00:39 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022577
loop_
_publ_author_name
'Jiao, Yuan'
'Jin, Fu-Ning'
'Feng, Si-Si'
'Wang, Ai'
'Englert, Ulli'
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a one-dimensional
 Mn²⁺ complex constructed from (+)-dibenzoyltartaric acid and
 2,2'-bipyridine
;
_journal_coeditor_code           QF3051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.1107/S2053229621010627
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac
'[Mn (C18 H12 O8) (C10 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C28 H24 Mn N2 O10, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Mn N2 O12'
_chemical_formula_weight         639.46
_chemical_name_common            'compound (I)'
_chemical_name_systematic
;catena-Poly[[[diaqua(2,2'-bipyridine-κ²N,N')manganese(II)]-μ-2,3-bis(benzoyloxy)butanedioato-κ²O²:O³]
dihydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8600(16)
_cell_length_b                   16.2330(9)
_cell_length_c                   23.103(2)
_cell_measurement_reflns_used    49038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.5
_cell_volume                     2947.7(7)
_computing_cell_refinement
;
XDS CORRECT (Kabsch, 2010)
;
_computing_data_collection
;
HKL2000 (Zbyszek & Wladek, 1997)
;
_computing_data_reduction
;
XDS INTEGRATE (Kabsch, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.079
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'mardtb with mar165 CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55869
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         30.907
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'BSRF, beamline 3W1A'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.807
_refine_ls_abs_structure_details
;
Flack x determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0424
_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)+(0.0500P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                7592
_reflns_number_total             7919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3051sup1.cif
_cod_data_source_block           I
_cod_database_code               2022577
_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_min   0.843
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6801(4) 0.35400(18) 0.88298(12) 0.0199(5) Uani d 1 . .
C C2 0.8440(4) 0.36044(17) 0.91469(11) 0.0180(5) Uani d 1 . .
C C3 0.9946(4) 0.3849(2) 0.88758(13) 0.0257(6) Uani d 1 . .
H H3 0.9926 0.4020 0.8482 0.031 Uiso calc 1 . .
C C4 1.1483(4) 0.3845(2) 0.91804(14) 0.0296(7) Uani d 1 . .
H H4 1.2505 0.4010 0.8994 0.036 Uiso calc 1 . .
C C5 1.1510(4) 0.3598(2) 0.97540(14) 0.0267(6) Uani d 1 . .
H H5 1.2558 0.3591 0.9959 0.032 Uiso calc 1 . .
C C6 1.0018(4) 0.33601(18) 1.00333(13) 0.0220(6) Uani d 1 . .
H H6 1.0046 0.3197 1.0428 0.026 Uiso calc 1 . .
C C7 0.8486(4) 0.33633(18) 0.97308(12) 0.0190(5) Uani d 1 . .
H H7 0.7467 0.3202 0.9920 0.023 Uiso calc 1 . .
C C8 0.5874(4) 0.30870(15) 0.75124(11) 0.0169(5) Uani d 1 . .
C C9 0.5440(4) 0.37940(14) 0.79317(10) 0.0158(4) Uani d 1 . .
H H9A 0.4401 0.3645 0.8159 0.019 Uiso calc 1 . .
C C10 0.5106(4) 0.45915(15) 0.75943(11) 0.0162(5) Uani d 1 . .
H H10 0.4196 0.4491 0.7300 0.019 Uiso calc 1 . .
C C11 0.4551(5) 0.53015(16) 0.79991(11) 0.0216(5) Uani d 1 . .
C C12 0.6547(3) 0.53885(16) 0.68964(11) 0.0138(4) Uani d 1 . .
C C13 0.9751(4) 0.5401(2) 0.69427(14) 0.0277(6) Uani d 1 . .
H H13 0.9733 0.4975 0.7225 0.033 Uiso calc 1 . .
C C14 0.8232(3) 0.56918(16) 0.67063(11) 0.0144(4) Uani d 1 . .
C C15 1.1287(4) 0.5736(3) 0.67637(18) 0.0386(9) Uani d 1 . .
H H15 1.2320 0.5545 0.6930 0.046 Uiso calc 1 . .
C C16 1.1331(4) 0.6350(2) 0.63436(16) 0.0317(7) Uani d 1 . .
H H16 1.2388 0.6579 0.6226 0.038 Uiso calc 1 . .
C C17 0.9835(4) 0.6625(2) 0.60976(15) 0.0303(7) Uani d 1 . .
H H17 0.9863 0.7033 0.5803 0.036 Uiso calc 1 . .
C C18 0.8279(4) 0.63035(19) 0.62826(13) 0.0229(6) Uani d 1 . .
H H18 0.7248 0.6502 0.6119 0.027 Uiso calc 1 . .
C C19 0.4632(5) 0.38398(18) 0.59209(13) 0.0306(7) Uani d 1 . .
H H19 0.4640 0.3998 0.6317 0.037 Uiso calc 1 . .
C C20 0.4639(8) 0.4451(2) 0.55046(16) 0.0472(11) Uani d 1 . .
H H20 0.4628 0.5017 0.5612 0.057 Uiso calc 1 . .
C C21 0.4663(9) 0.4220(2) 0.49276(17) 0.0615(16) Uani d 1 . .
H H21 0.4713 0.4625 0.4632 0.074 Uiso calc 1 . .
C C22 0.4611(8) 0.3389(3) 0.47868(15) 0.0495(11) Uani d 1 . .
H H22 0.4587 0.3220 0.4393 0.059 Uiso calc 1 . .
C C23 0.4596(5) 0.28034(19) 0.52309(12) 0.0268(6) Uani d 1 . .
C C24 0.4591(5) 0.18962(19) 0.51186(12) 0.0260(6) Uani d 1 . .
C C25 0.4709(7) 0.1573(2) 0.45609(14) 0.0437(10) Uani d 1 . .
H H25 0.4792 0.1927 0.4235 0.052 Uiso calc 1 . .
C C26 0.4703(7) 0.0716(3) 0.44913(16) 0.0495(11) Uani d 1 . .
H H26 0.4785 0.0480 0.4116 0.059 Uiso calc 1 . .
C C27 0.4576(7) 0.0221(2) 0.49719(16) 0.0459(10) Uani d 1 . .
H H27 0.4570 -0.0362 0.4935 0.055 Uiso calc 1 . .
C C28 0.4458(7) 0.0589(2) 0.55099(14) 0.0412(9) Uani d 1 . .
H H28 0.4357 0.0245 0.5841 0.049 Uiso calc 1 . .
Mn Mn1 0.45461(6) 0.20347(2) 0.64733(2) 0.01842(11) Uani d 1 . .
N N1 0.4616(4) 0.30312(15) 0.57917(10) 0.0224(5) Uani d 1 . .
N N2 0.4479(5) 0.14086(16) 0.55878(11) 0.0291(6) Uani d 1 . .
O O1 0.3069(3) 0.52435(13) 0.82011(10) 0.0296(5) Uani d 1 . .
O O2 0.5641(4) 0.58649(13) 0.80903(10) 0.0304(5) Uani d 1 . .
O O3 0.6675(2) 0.47900(11) 0.73030(8) 0.0144(3) Uani d 1 . .
O O4 0.5203(3) 0.56348(14) 0.67142(10) 0.0239(4) Uani d 1 . .
O O5 0.6829(3) 0.39501(12) 0.83244(8) 0.0203(4) Uani d 1 . .
O O6 0.5571(3) 0.3158(2) 0.90007(11) 0.0436(8) Uani d 1 . .
O O7 0.7286(3) 0.27436(14) 0.75475(10) 0.0266(5) Uani d 1 . .
O O8 0.4698(3) 0.29230(12) 0.71571(8) 0.0219(4) Uani d 1 . .
O O9 0.7362(3) 0.18918(14) 0.65257(11) 0.0267(5) Uani d 1 . .
H H9B 0.753(6) 0.213(3) 0.685(2) 0.036(11) Uiso d 1 . .
H H9C 0.745(7) 0.140(3) 0.659(2) 0.048(14) Uiso d 1 . .
O O10 0.1762(4) 0.2176(2) 0.65488(13) 0.0516(8) Uani d 1 . .
H H10A 0.1328 0.2534 0.6773 0.062 Uiso d 1 . .
H H10B 0.2085 0.2356 0.6221 0.062 Uiso d 1 . .
O O12 0.0623(5) 0.0663(2) 0.65920(15) 0.0547(8) Uani d 1 . .
H H12A 0.0948 0.1136 0.6479 0.066 Uiso d 1 . .
H H12B 0.1536 0.0498 0.6752 0.066 Uiso d 1 . .
O O11 0.0711(5) 0.3090(5) 0.7435(3) 0.160(4) Uani d 1 . .
H H11A -0.0096 0.2870 0.7624 0.193 Uiso d 1 . .
H H11B 0.0696 0.3603 0.7357 0.193 Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0018 '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 0.0070 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3480 0.8093 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 C1 O5 . . 123.3(3) ?
O6 C1 C2 . . 124.5(3) ?
O5 C1 C2 . . 112.3(2) ?
C3 C2 C7 . . 119.2(3) ?
C3 C2 C1 . . 122.3(2) ?
C7 C2 C1 . . 118.4(3) ?
C2 C3 C4 . . 120.3(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 119.8(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.7(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C7 C6 C5 . . 119.6(3) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C2 . . 120.3(3) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
O7 C8 O8 . . 126.9(3) ?
O7 C8 C9 . . 119.4(2) ?
O8 C8 C9 . . 113.8(2) ?
O5 C9 C10 . . 107.5(2) ?
O5 C9 C8 . . 111.0(2) ?
C10 C9 C8 . . 110.32(19) ?
O5 C9 H9A . . 109.3 ?
C10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
O3 C10 C9 . . 106.2(2) ?
O3 C10 C11 . . 110.9(2) ?
C9 C10 C11 . . 111.7(2) ?
O3 C10 H10 . . 109.3 ?
C9 C10 H10 . . 109.3 ?
C11 C10 H10 . . 109.3 ?
O1 C11 O2 . . 128.1(3) ?
O1 C11 C10 . . 115.4(3) ?
O2 C11 C10 . . 116.5(3) ?
O4 C12 O3 . . 123.1(2) ?
O4 C12 C14 . . 124.8(2) ?
O3 C12 C14 . . 112.2(2) ?
C15 C13 C14 . . 119.7(3) ?
C15 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C18 C14 C13 . . 119.6(3) ?
C18 C14 C12 . . 117.9(2) ?
C13 C14 C12 . . 122.5(2) ?
C13 C15 C16 . . 120.7(3) ?
C13 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C17 C16 C15 . . 119.9(3) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 119.9(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C14 C18 C17 . . 120.2(3) ?
C14 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
N1 C19 C20 . . 123.1(3) ?
N1 C19 H19 . . 118.4 ?
C20 C19 H19 . . 118.4 ?
C19 C20 C21 . . 118.3(3) ?
C19 C20 H20 . . 120.8 ?
C21 C20 H20 . . 120.8 ?
C20 C21 C22 . . 119.3(3) ?
C20 C21 H21 . . 120.4 ?
C22 C21 H21 . . 120.4 ?
C21 C22 C23 . . 119.3(3) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
N1 C23 C22 . . 121.2(3) ?
N1 C23 C24 . . 115.9(2) ?
C22 C23 C24 . . 122.8(3) ?
N2 C24 C25 . . 121.9(3) ?
N2 C24 C23 . . 116.1(2) ?
C25 C24 C23 . . 122.1(3) ?
C24 C25 C26 . . 118.7(3) ?
C24 C25 H25 . . 120.7 ?
C26 C25 H25 . . 120.7 ?
C27 C26 C25 . . 119.3(3) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C26 C27 C28 . . 118.6(3) ?
C26 C27 H27 . . 120.7 ?
C28 C27 H27 . . 120.7 ?
N2 C28 C27 . . 123.2(3) ?
N2 C28 H28 . . 118.4 ?
C27 C28 H28 . . 118.4 ?
O8 Mn1 O2 . 3_646 104.59(8) ?
O8 Mn1 O10 . . 85.83(11) ?
O2 Mn1 O10 3_646 . 89.23(12) ?
O8 Mn1 O9 . . 88.54(9) ?
O2 Mn1 O9 3_646 . 87.18(10) ?
O10 Mn1 O9 . . 172.35(10) ?
O8 Mn1 N1 . . 91.76(8) ?
O2 Mn1 N1 3_646 . 163.56(9) ?
O10 Mn1 N1 . . 90.29(12) ?
O9 Mn1 N1 . . 95.07(10) ?
O8 Mn1 N2 . . 163.93(9) ?
O2 Mn1 N2 3_646 . 91.45(9) ?
O10 Mn1 N2 . . 95.39(13) ?
O9 Mn1 N2 . . 91.45(11) ?
N1 Mn1 N2 . . 72.23(9) ?
O8 Mn1 H10B . . 95.1 ?
O2 Mn1 H10B 3_646 . 106.7 ?
O10 Mn1 H10B . . 22.6 ?
O9 Mn1 H10B . . 164.2 ?
N1 Mn1 H10B . . 69.5 ?
N2 Mn1 H10B . . 80.8 ?
C19 N1 C23 . . 118.7(2) ?
C19 N1 Mn1 . . 122.96(19) ?
C23 N1 Mn1 . . 118.28(19) ?
C28 N2 C24 . . 118.4(3) ?
C28 N2 Mn1 . . 124.1(2) ?
C24 N2 Mn1 . . 117.28(19) ?
C11 O2 Mn1 . 3_656 131.7(2) ?
C12 O3 C10 . . 114.8(2) ?
C1 O5 C9 . . 116.5(2) ?
C8 O8 Mn1 . . 131.38(19) ?
Mn1 O9 H9B . . 99(3) ?
Mn1 O9 H9C . . 101(4) ?
H9B O9 H9C . . 105(5) ?
Mn1 O10 H10A . . 121.1 ?
Mn1 O10 H10B . . 70.7 ?
H10A O10 H10B . . 115.2 ?
H12A O12 H12B . . 99.5 ?
H11A O11 H11B . . 120.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O6 . 1.214(4) ?
C1 O5 . 1.344(3) ?
C1 C2 . 1.486(4) ?
C2 C3 . 1.397(4) ?
C2 C7 . 1.405(4) ?
C3 C4 . 1.398(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.384(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.393(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.392(4) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 O7 . 1.244(4) ?
C8 O8 . 1.265(3) ?
C8 C9 . 1.540(3) ?
C9 O5 . 1.443(3) ?
C9 C10 . 1.534(3) ?
C9 H9A . 1.0000 ?
C10 O3 . 1.441(3) ?
C10 C11 . 1.547(3) ?
C10 H10 . 1.0000 ?
C11 O1 . 1.258(4) ?
C11 O2 . 1.271(4) ?
C12 O4 . 1.205(3) ?
C12 O3 . 1.355(3) ?
C12 C14 . 1.480(3) ?
C13 C15 . 1.388(5) ?
C13 C14 . 1.395(4) ?
C13 H13 . 0.9500 ?
C14 C18 . 1.395(4) ?
C15 C16 . 1.391(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.380(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.397(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 N1 . 1.346(4) ?
C19 C20 . 1.382(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.385(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.388(6) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.399(4) ?
C22 H22 . 0.9500 ?
C23 N1 . 1.347(3) ?
C23 C24 . 1.495(4) ?
C24 N2 . 1.345(4) ?
C24 C25 . 1.394(4) ?
C25 C26 . 1.400(6) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.375(6) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.382(4) ?
C27 H27 . 0.9500 ?
C28 N2 . 1.343(4) ?
C28 H28 . 0.9500 ?
Mn1 O8 . 2.1423(19) ?
Mn1 O2 3_646 2.155(2) ?
Mn1 O10 . 2.207(3) ?
Mn1 O9 . 2.229(3) ?
Mn1 N1 . 2.258(2) ?
Mn1 N2 . 2.285(2) ?
Mn1 H10B . 2.0858 ?
O2 Mn1 3_656 2.155(2) ?
O9 H9B . 0.85(5) ?
O9 H9C . 0.82(5) ?
O10 H10A . 0.8504 ?
O10 H10B . 0.8498 ?
O12 H12A . 0.8507 ?
O12 H12B . 0.8501 ?
O11 H11A . 0.8497 ?
O11 H11B . 0.8508 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O11 H11A O7 1_455 0.85 2.08 2.763(5) 137.6
O12 H12B O2 3_646 0.85 2.33 3.044(5) 142.4
O12 H12A O10 . 0.85 1.81 2.616(5) 156.8
O10 H10A O11 . 0.85 1.84 2.660(7) 161.2
O9 H9C O1 3_646 0.82(5) 1.97(5) 2.770(3) 163(5)
O9 H9B O7 . 0.85(5) 1.91(5) 2.736(3) 165(5)
C19 H19 O8 . 0.95 2.61 3.221(4) 122.4
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 C1 C2 C3 . . . . 162.1(3) ?
O5 C1 C2 C3 . . . . -17.4(4) ?
O6 C1 C2 C7 . . . . -14.1(5) ?
O5 C1 C2 C7 . . . . 166.4(2) ?
C7 C2 C3 C4 . . . . 0.7(5) ?
C1 C2 C3 C4 . . . . -175.4(3) ?
C2 C3 C4 C5 . . . . -0.1(5) ?
C3 C4 C5 C6 . . . . -0.5(5) ?
C4 C5 C6 C7 . . . . 0.6(5) ?
C5 C6 C7 C2 . . . . 0.0(4) ?
C3 C2 C7 C6 . . . . -0.7(4) ?
C1 C2 C7 C6 . . . . 175.6(3) ?
O7 C8 C9 O5 . . . . -0.3(3) ?
O8 C8 C9 O5 . . . . 180.0(2) ?
O7 C8 C9 C10 . . . . 118.8(3) ?
O8 C8 C9 C10 . . . . -60.9(3) ?
O5 C9 C10 O3 . . . . 58.5(2) ?
C8 C9 C10 O3 . . . . -62.6(3) ?
O5 C9 C10 C11 . . . . -62.5(3) ?
C8 C9 C10 C11 . . . . 176.3(2) ?
O3 C10 C11 O1 . . . . 169.2(2) ?
C9 C10 C11 O1 . . . . -72.5(3) ?
O3 C10 C11 O2 . . . . -11.3(3) ?
C9 C10 C11 O2 . . . . 107.0(3) ?
C15 C13 C14 C18 . . . . 1.5(5) ?
C15 C13 C14 C12 . . . . -177.2(3) ?
O4 C12 C14 C18 . . . . -0.5(4) ?
O3 C12 C14 C18 . . . . 179.2(2) ?
O4 C12 C14 C13 . . . . 178.2(3) ?
O3 C12 C14 C13 . . . . -2.1(4) ?
C14 C13 C15 C16 . . . . -1.2(6) ?
C13 C15 C16 C17 . . . . -0.5(6) ?
C15 C16 C17 C18 . . . . 1.8(6) ?
C13 C14 C18 C17 . . . . -0.2(5) ?
C12 C14 C18 C17 . . . . 178.5(3) ?
C16 C17 C18 C14 . . . . -1.4(5) ?
N1 C19 C20 C21 . . . . -1.3(8) ?
C19 C20 C21 C22 . . . . 2.5(10) ?
C20 C21 C22 C23 . . . . -2.2(10) ?
C21 C22 C23 N1 . . . . 0.6(8) ?
C21 C22 C23 C24 . . . . -178.3(5) ?
N1 C23 C24 N2 . . . . 4.7(5) ?
C22 C23 C24 N2 . . . . -176.4(4) ?
N1 C23 C24 C25 . . . . -174.7(4) ?
C22 C23 C24 C25 . . . . 4.2(7) ?
N2 C24 C25 C26 . . . . 0.3(7) ?
C23 C24 C25 C26 . . . . 179.7(4) ?
C24 C25 C26 C27 . . . . 0.2(8) ?
C25 C26 C27 C28 . . . . 0.0(9) ?
C26 C27 C28 N2 . . . . -0.8(9) ?
C20 C19 N1 C23 . . . . -0.3(6) ?
C20 C19 N1 Mn1 . . . . -178.6(4) ?
C22 C23 N1 C19 . . . . 0.7(6) ?
C24 C23 N1 C19 . . . . 179.6(3) ?
C22 C23 N1 Mn1 . . . . 179.0(4) ?
C24 C23 N1 Mn1 . . . . -2.1(4) ?
C27 C28 N2 C24 . . . . 1.2(8) ?
C27 C28 N2 Mn1 . . . . -173.8(4) ?
C25 C24 N2 C28 . . . . -0.9(6) ?
C23 C24 N2 C28 . . . . 179.6(4) ?
C25 C24 N2 Mn1 . . . . 174.4(3) ?
C23 C24 N2 Mn1 . . . . -5.1(4) ?
O1 C11 O2 Mn1 . . . 3_656 -8.5(5) ?
C10 C11 O2 Mn1 . . . 3_656 172.10(18) ?
O4 C12 O3 C10 . . . . -12.8(4) ?
C14 C12 O3 C10 . . . . 167.4(2) ?
C9 C10 O3 C12 . . . . 168.1(2) ?
C11 C10 O3 C12 . . . . -70.3(3) ?
O6 C1 O5 C9 . . . . -11.5(4) ?
C2 C1 O5 C9 . . . . 168.0(2) ?
C10 C9 O5 C1 . . . . 147.8(2) ?
C8 C9 O5 C1 . . . . -91.4(3) ?
O7 C8 O8 Mn1 . . . . -0.5(4) ?
C9 C8 O8 Mn1 . . . . 179.16(16) ?

_cod_database_fobs_code 2022577
