#------------------------------------------------------------------------------
#$Date: 2019-11-13 07:34:56 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021814.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_2021814
loop_
_publ_author_name
'He, Yuan-Chun'
'Xiao, Li-Yuan'
'Yuan, Zi-Han'
'Zhang, Jie'
'Wang, Yan'
'Xu, Na'
_publ_section_title
;
 Two coordination polymers constructed by
 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and
 2,2′-bipyridine: syntheses, structures and luminescence properties
;
_journal_coeditor_code           QF3036
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619014633
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Mn2 (C16 H10 O7)2 (C10 H8 N2)2], 3H2 O'
_chemical_formula_moiety         '2(C26 H18 Mn N2 O7), H O0.50, 2.5(H2 O)'
_chemical_formula_sum            'C52 H42 Mn2 N4 O17'
_chemical_formula_weight         1104.77
_chemical_name_systematic
;Poly[[(2,2'-bipyridine-κ²N,N'){μ₃-5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ⁴O¹,O^1'^:O³:O⁵}manganese(II)]
sesquihydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.623(4)
_cell_angle_beta                 108.250(3)
_cell_angle_gamma                116.694(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9758(6)
_cell_length_b                   10.5290(7)
_cell_length_c                   13.7445(9)
_cell_measurement_reflns_used    7534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.21
_cell_volume                     1200.37(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21405
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0516
_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)+(0.0862P)²+1.1197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                3522
_reflns_number_total             4370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3036sup1.cif
_cod_data_source_block           Mn
_cod_database_code               2021814
_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   0.888
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Mn Mn1 0.36356(6) 0.37989(6) 0.66887(4) 0.03265(19) Uani d 1 . .
C C1 0.1642(4) 0.4256(4) 0.7397(3) 0.0347(8) Uani d 1 . .
C C2 0.0871(4) 0.4874(4) 0.7909(3) 0.0323(7) Uani d 1 . .
C C3 -0.0723(4) 0.4554(4) 0.7419(3) 0.0317(7) Uani d 1 . .
H H3 -0.133554 0.396362 0.673831 0.038 Uiso calc 1 . .
C C4 -0.1426(4) 0.5096(4) 0.7921(3) 0.0317(7) Uani d 1 . .
C C5 -0.3182(4) 0.4654(4) 0.7453(3) 0.0333(7) Uani d 1 . .
C C6 -0.0507(4) 0.5995(4) 0.8902(3) 0.0336(7) Uani d 1 . .
H H6 -0.098024 0.637896 0.924139 0.040 Uiso calc 1 . .
C C7 0.1093(4) 0.6341(4) 0.9392(3) 0.0328(7) Uani d 1 . .
C C8 0.1770(4) 0.5771(4) 0.8898(3) 0.0336(7) Uani d 1 . .
H H8 0.286063 0.599296 0.923466 0.040 Uiso calc 1 . .
C C9 0.2048(4) 0.7247(4) 1.0482(3) 0.0371(8) Uani d 1 . .
H H9A 0.133875 0.702798 1.089070 0.045 Uiso calc 1 . .
H H9B 0.292060 0.702109 1.083861 0.045 Uiso calc 1 . .
C C10 0.3481(4) 0.9713(4) 1.1341(3) 0.0393(8) Uani d 1 . .
C C11 0.3772(4) 0.9354(4) 1.2319(3) 0.0375(8) Uani d 1 . .
H H11 0.345422 0.837336 1.238412 0.045 Uiso calc 1 . .
C C12 0.4533(4) 1.0439(4) 1.3203(3) 0.0369(8) Uani d 1 . .
H H12 0.473440 1.019712 1.387579 0.044 Uiso calc 1 . .
C C13 0.5005(4) 1.1881(4) 1.3116(3) 0.0363(8) Uani d 1 . .
C C14 0.4727(5) 1.2227(4) 1.2128(3) 0.0406(8) Uani d 1 . .
H H14 0.505318 1.320796 1.206206 0.049 Uiso calc 1 . .
C C15 0.3982(5) 1.1160(4) 1.1244(3) 0.0437(9) Uani d 1 . .
H H15 0.381028 1.140525 1.057247 0.052 Uiso calc 1 . .
C C16 0.5685(4) 1.3024(4) 1.4047(3) 0.0371(8) Uani d 1 . .
C C17 0.2284(4) 0.2751(4) 0.4214(3) 0.0384(8) Uani d 1 . .
H H17 0.258286 0.374521 0.421912 0.046 Uiso calc 1 . .
C C18 0.1695(5) 0.1841(4) 0.3273(3) 0.0434(9) Uani d 1 . .
H H18 0.161178 0.220356 0.264389 0.052 Uiso calc 1 . .
C C19 0.1226(4) 0.0387(4) 0.3258(3) 0.0430(9) Uani d 1 . .
H H19 0.079146 -0.027076 0.261572 0.052 Uiso calc 1 . .
C C20 0.1398(4) -0.0095(4) 0.4190(3) 0.0403(8) Uani d 1 . .
H H20 0.108767 -0.108953 0.419546 0.048 Uiso calc 1 . .
C C21 0.2031(4) 0.0886(4) 0.5124(3) 0.0334(7) Uani d 1 . .
C C22 0.2261(4) 0.0463(4) 0.6155(3) 0.0332(7) Uani d 1 . .
C C23 0.1785(5) -0.0966(4) 0.6263(3) 0.0411(8) Uani d 1 . .
H H23 0.131278 -0.171424 0.566608 0.049 Uiso calc 1 . .
C C24 0.2009(5) -0.1285(4) 0.7253(3) 0.0478(10) Uani d 1 . .
H H24 0.168865 -0.225747 0.734209 0.057 Uiso calc 1 . .
C C25 0.2702(5) -0.0182(4) 0.8110(3) 0.0456(9) Uani d 1 . .
H H25 0.287178 -0.037579 0.879610 0.055 Uiso calc 1 . .
C C26 0.3139(5) 0.1209(4) 0.7940(3) 0.0419(9) Uani d 1 . .
H H26 0.360888 0.196991 0.852693 0.050 Uiso calc 1 . .
N N1 0.2455(3) 0.2303(3) 0.5124(2) 0.0338(6) Uani d 1 . .
N N2 0.2936(3) 0.1543(3) 0.6992(2) 0.0346(6) Uani d 1 . .
O O1 0.2975(3) 0.4351(3) 0.7961(2) 0.0394(6) Uani d 1 . .
O O2 0.0998(3) 0.3708(3) 0.6443(2) 0.0420(6) Uani d 1 . .
O O3 -0.3992(3) 0.4013(3) 0.65041(19) 0.0387(6) Uani d 1 . .
O O4 -0.3863(3) 0.4898(3) 0.8013(2) 0.0403(6) Uani d 1 . .
O O5 0.5886(3) 1.2548(3) 1.4928(2) 0.0437(6) Uani d 1 . .
H H5 0.627448 1.323648 1.543166 0.065 Uiso calc 1 . .
O O6 0.5989(3) 1.4288(3) 1.4022(2) 0.0391(6) Uani d 1 . .
O O7 0.2717(3) 0.8738(3) 1.0416(2) 0.0457(7) Uani d 1 . .
O O1W -0.0303(8) 0.8879(13) 1.0657(7) 0.154(4) Uani d 0.69 . .
H H1A -0.131(8) 0.819(13) 1.053(10) 0.231 Uiso d 0.69 . .
H H1B 0.011(14) 0.901(17) 1.016(7) 0.231 Uiso d 0.69 . .
O O2W 0.0452(17) 0.5770(10) 0.5449(8) 0.061(4) Uani d 0.25 A 1
H H2A -0.03(2) 0.489(8) 0.507(13) 0.092 Uiso d 0.25 B 1
H H2B 0.06(2) 0.656(11) 0.520(13) 0.092 Uiso d 0.25 C 1
O O3W 0.3383(6) 0.3517(4) 0.9967(3) 0.0308(9) Uani d 0.56 D 1
H H3A 0.430(3) 0.413(6) 0.994(5) 0.046 Uiso d 0.56 E 1
H H3B 0.246(3) 0.346(7) 0.966(5) 0.046 Uiso d 0.56 F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Mn Mn 0.3368 0.7283 '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 Mn1 O1 2_677 . 99.28(9) y
O6 Mn1 N2 2_677 . 165.44(10) y
O1 Mn1 N2 . . 91.55(10) y
O6 Mn1 N1 2_677 . 92.45(10) y
O1 Mn1 N1 . . 139.26(10) y
N2 Mn1 N1 . . 73.02(11) y
O6 Mn1 O4 2_677 1_655 95.51(10) y
O1 Mn1 O4 . 1_655 80.65(9) y
N2 Mn1 O4 . 1_655 95.83(10) y
N1 Mn1 O4 . 1_655 137.06(9) y
O6 Mn1 O3 2_677 1_655 87.96(9) y
O1 Mn1 O3 . 1_655 136.46(9) y
N2 Mn1 O3 . 1_655 90.88(10) y
N1 Mn1 O3 . 1_655 82.43(9) y
O4 Mn1 O3 1_655 1_655 55.86(8) y
O6 Mn1 O2 2_677 . 81.64(9) ?
O1 Mn1 O2 . . 55.38(9) ?
N2 Mn1 O2 . . 96.80(10) ?
N1 Mn1 O2 . . 88.52(9) ?
O4 Mn1 O2 1_655 . 134.38(9) ?
O3 Mn1 O2 1_655 . 165.91(9) ?
O2 C1 O1 . . 121.8(3) ?
O2 C1 C2 . . 120.4(3) ?
O1 C1 C2 . . 117.7(3) ?
C3 C2 C8 . . 119.4(3) ?
C3 C2 C1 . . 121.3(3) ?
C8 C2 C1 . . 119.4(3) ?
C2 C3 C4 . . 120.2(3) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C6 C4 C3 . . 119.4(3) ?
C6 C4 C5 . . 119.3(3) ?
C3 C4 C5 . . 121.1(3) ?
O4 C5 O3 . . 120.0(3) ?
O4 C5 C4 . . 119.7(3) ?
O3 C5 C4 . . 120.3(3) ?
C7 C6 C4 . . 120.9(3) ?
C7 C6 H6 . . 119.6 ?
C4 C6 H6 . . 119.6 ?
C8 C7 C6 . . 119.3(3) ?
C8 C7 C9 . . 120.3(3) ?
C6 C7 C9 . . 120.3(3) ?
C7 C8 C2 . . 120.8(3) ?
C7 C8 H8 . . 119.6 ?
C2 C8 H8 . . 119.6 ?
O7 C9 C7 . . 108.8(3) ?
O7 C9 H9A . . 109.9 ?
C7 C9 H9A . . 109.9 ?
O7 C9 H9B . . 109.9 ?
C7 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
O7 C10 C11 . . 124.7(3) ?
O7 C10 C15 . . 114.9(3) ?
C11 C10 C15 . . 120.4(3) ?
C10 C11 C12 . . 119.4(3) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
C11 C12 C13 . . 120.7(3) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C14 C13 C12 . . 119.2(3) ?
C14 C13 C16 . . 119.6(3) ?
C12 C13 C16 . . 121.0(3) ?
C15 C14 C13 . . 120.6(4) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C10 . . 119.7(4) ?
C14 C15 H15 . . 120.2 ?
C10 C15 H15 . . 120.2 ?
O6 C16 O5 . . 122.0(3) ?
O6 C16 C13 . . 124.7(3) ?
O5 C16 C13 . . 113.2(3) ?
N1 C17 C18 . . 123.0(4) ?
N1 C17 H17 . . 118.5 ?
C18 C17 H17 . . 118.5 ?
C17 C18 C19 . . 118.8(4) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C20 C19 C18 . . 119.0(4) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C19 C20 C21 . . 119.6(4) ?
C19 C20 H20 . . 120.2 ?
C21 C20 H20 . . 120.2 ?
N1 C21 C20 . . 120.7(3) ?
N1 C21 C22 . . 116.2(3) ?
C20 C21 C22 . . 123.1(3) ?
N2 C22 C23 . . 121.6(3) ?
N2 C22 C21 . . 116.2(3) ?
C23 C22 C21 . . 122.2(3) ?
C24 C23 C22 . . 119.0(4) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C25 C24 C23 . . 119.6(4) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C26 C25 C24 . . 118.0(4) ?
C26 C25 H25 . . 121.0 ?
C24 C25 H25 . . 121.0 ?
N2 C26 C25 . . 123.5(4) ?
N2 C26 H26 . . 118.3 ?
C25 C26 H26 . . 118.3 ?
C17 N1 C21 . . 118.9(3) ?
C17 N1 Mn1 . . 123.8(2) ?
C21 N1 Mn1 . . 117.0(2) ?
C26 N2 C22 . . 118.4(3) ?
C26 N2 Mn1 . . 124.3(3) ?
C22 N2 Mn1 . . 117.3(2) ?
C1 O1 Mn1 . . 97.5(2) ?
C1 O2 Mn1 . . 84.1(2) ?
C5 O3 Mn1 . 1_455 90.5(2) ?
C5 O4 Mn1 . 1_455 93.6(2) ?
C16 O5 H5 . . 109.5 ?
C16 O6 Mn1 . 2_677 156.0(2) ?
C10 O7 C9 . . 116.4(3) ?
H1A O1W H1B . . 121(2) ?
O2W O2W H2A 2_566 . 20(10) ?
O2W O2W H2B 2_566 . 116(10) ?
H2A O2W H2B . . 121(2) ?
O2W O2W H2A 2_566 2_566 20(10) ?
H2A O2W H2A . 2_566 39(10) ?
H2B O2W H2A . 2_566 107(10) ?
H3A O3W H3B . . 128(2) ?
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
Mn1 O6 2_677 2.194(2) y
Mn1 O1 . 2.200(3) y
Mn1 N2 . 2.247(3) y
Mn1 N1 . 2.247(3) y
Mn1 O4 1_655 2.306(3) y
Mn1 O3 1_655 2.370(2) y
Mn1 O2 . 2.502(3) ?
C1 O2 . 1.250(4) ?
C1 O1 . 1.269(4) ?
C1 C2 . 1.507(5) ?
C2 C3 . 1.390(5) ?
C2 C8 . 1.396(5) ?
C3 C4 . 1.391(5) ?
C3 H3 . 0.9500 ?
C4 C6 . 1.388(5) ?
C4 C5 . 1.498(5) ?
C5 O4 . 1.262(4) ?
C5 O3 . 1.269(4) ?
C6 C7 . 1.388(5) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.381(5) ?
C7 C9 . 1.506(5) ?
C8 H8 . 0.9500 ?
C9 O7 . 1.422(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 O7 . 1.366(4) ?
C10 C11 . 1.385(5) ?
C10 C15 . 1.399(5) ?
C11 C12 . 1.386(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.395(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.392(5) ?
C13 C16 . 1.477(5) ?
C14 C15 . 1.377(5) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 O6 . 1.229(4) ?
C16 O5 . 1.316(4) ?
C17 N1 . 1.337(5) ?
C17 C18 . 1.373(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.383(6) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.381(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.394(5) ?
C20 H20 . 0.9500 ?
C21 N1 . 1.355(4) ?
C21 C22 . 1.478(5) ?
C22 N2 . 1.350(5) ?
C22 C23 . 1.388(5) ?
C23 C24 . 1.385(6) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.380(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.378(6) ?
C25 H25 . 0.9500 ?
C26 N2 . 1.337(5) ?
C26 H26 . 0.9500 ?
O5 H5 . 0.8400 ?
O1W H1A . 0.893(11) ?
O1W H1B . 0.891(11) ?
O2W O2W 2_566 1.685(18) ?
O2W H2A . 0.890(11) ?
O2W H2B . 0.887(11) ?
O2W H2A 2_566 0.90(16) ?
O3W H3A . 0.863(11) ?
O3W H3B . 0.861(10) ?
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
_geom_hbond_publ_flag
C15 H15 O3W 1_565 0.95 2.56 3.243(5) 129.1 yes
C17 H17 O3 2_566 0.95 2.56 3.393(4) 146.3 yes
C17 H17 O6 2_677 0.95 2.66 3.270(4) 122.6 yes
C20 H20 O2 2_556 0.95 2.50 3.358(5) 149.9 yes
C23 H23 O2W 1_545 0.95 2.37 3.094(10) 133.2 yes
C25 H25 O7 1_545 0.95 2.46 3.396(5) 168.1 yes
C26 H26 O3W . 0.95 2.65 3.520(5) 151.7 yes
O5 H5 O3 1_666 0.84 1.81 2.561(4) 147.6 yes
O1W H1A O3W 2_567 0.893(11) 1.92(4) 2.793(9) 167(13) yes
O1W H1B O7 . 0.891(11) 2.66(14) 3.199(8) 120(12) yes
O1W H1B O1W 2_577 0.891(11) 2.48(15) 2.97(3) 116(14) yes
O2W H2A O2W 2_566 0.890(11) 0.90(16) 1.685(18) 14E1(3) yes
O2W H2B O2 2_566 0.887(11) 2.23(15) 2.756(9) 118(13) yes
O3W H3A O3W 2_667 0.863(11) 2.48(3) 3.304(9) 160(6) yes
O3W H3B O1W 2_567 0.861(10) 2.34(6) 2.793(9) 113(5) yes
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_4
_geom_torsion
O2 C1 C2 C3 . 15.6(5)
O1 C1 C2 C3 . -166.3(3)
O2 C1 C2 C8 . -165.1(3)
O1 C1 C2 C8 . 13.0(5)
C8 C2 C3 C4 . -1.5(5)
C1 C2 C3 C4 . 177.7(3)
C2 C3 C4 C6 . 2.0(5)
C2 C3 C4 C5 . -174.2(3)
C6 C4 C5 O4 . -11.5(5)
C3 C4 C5 O4 . 164.6(3)
C6 C4 C5 O3 . 169.7(3)
C3 C4 C5 O3 . -14.1(5)
C3 C4 C6 C7 . -1.0(5)
C5 C4 C6 C7 . 175.2(3)
C4 C6 C7 C8 . -0.5(5)
C4 C6 C7 C9 . -176.5(3)
C6 C7 C8 C2 . 0.9(5)
C9 C7 C8 C2 . 176.9(3)
C3 C2 C8 C7 . 0.1(5)
C1 C2 C8 C7 . -179.2(3)
C8 C7 C9 O7 . 97.8(4)
C6 C7 C9 O7 . -86.3(4)
O7 C10 C11 C12 . -178.7(3)
C15 C10 C11 C12 . 1.5(6)
C10 C11 C12 C13 . 0.0(5)
C11 C12 C13 C14 . -1.0(5)
C11 C12 C13 C16 . 174.6(3)
C12 C13 C14 C15 . 0.5(6)
C16 C13 C14 C15 . -175.1(3)
C13 C14 C15 C10 . 0.9(6)
O7 C10 C15 C14 . 178.3(4)
C11 C10 C15 C14 . -2.0(6)
C14 C13 C16 O6 . 2.6(5)
C12 C13 C16 O6 . -173.0(3)
C14 C13 C16 O5 . -180.0(3)
C12 C13 C16 O5 . 4.4(5)
N1 C17 C18 C19 . 1.3(6)
C17 C18 C19 C20 . -1.4(6)
C18 C19 C20 C21 . 0.3(5)
C19 C20 C21 N1 . 1.0(5)
C19 C20 C21 C22 . -179.8(3)
N1 C21 C22 N2 . -2.9(4)
C20 C21 C22 N2 . 177.9(3)
N1 C21 C22 C23 . 175.9(3)
C20 C21 C22 C23 . -3.3(5)
N2 C22 C23 C24 . 0.1(5)
C21 C22 C23 C24 . -178.7(3)
C22 C23 C24 C25 . -0.2(6)
C23 C24 C25 C26 . 0.3(6)
C24 C25 C26 N2 . -0.4(6)
C18 C17 N1 C21 . 0.0(5)
C18 C17 N1 Mn1 . 173.8(3)
C20 C21 N1 C17 . -1.2(5)
C22 C21 N1 C17 . 179.6(3)
C20 C21 N1 Mn1 . -175.4(2)
C22 C21 N1 Mn1 . 5.3(4)
C25 C26 N2 C22 . 0.3(5)
C25 C26 N2 Mn1 . 180.0(3)
C23 C22 N2 C26 . -0.1(5)
C21 C22 N2 C26 . 178.7(3)
C23 C22 N2 Mn1 . -179.8(3)
C21 C22 N2 Mn1 . -1.0(4)
O2 C1 O1 Mn1 . 11.7(4)
C2 C1 O1 Mn1 . -166.4(3)
O1 C1 O2 Mn1 . -10.2(3)
C2 C1 O2 Mn1 . 167.8(3)
O4 C5 O3 Mn1 1_455 -1.1(3)
C4 C5 O3 Mn1 1_455 177.7(3)
O3 C5 O4 Mn1 1_455 1.2(3)
C4 C5 O4 Mn1 1_455 -177.6(3)
O5 C16 O6 Mn1 2_677 170.1(4)
C13 C16 O6 Mn1 2_677 -12.7(8)
C11 C10 O7 C9 . 6.4(5)
C15 C10 O7 C9 . -173.8(3)
C7 C9 O7 C10 . 173.3(3)

_cod_database_fobs_code 2021814
