#------------------------------------------------------------------------------
#$Date: 2020-12-10 05:41:09 +0200 (Thu, 10 Dec 2020) $
#$Revision: 259738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241755.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_7241755
loop_
_publ_author_name
'Yang, Dongdong'
'Liu, Xiaxia'
'Lu, Liping'
'Zhu, Miaoli'
_publ_section_title
;
 Effects of two different solvents on the syntheses, structural diversity,
 and magnetic properties of six Mn(ii) complexes derived from
 3,3′-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoate and variable
 N-donor ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8088
_journal_page_last               8099
_journal_paper_doi               10.1039/D0CE01383H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C39 H31 Mn N6 O10 [+ solvent = 8(H2 O)]'
_chemical_formula_sum            'C39 H47 Mn N6 O18'
_chemical_formula_weight         942.76
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-30 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.212(3)
_cell_angle_beta                 92.722(4)
_cell_angle_gamma                107.323(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4113(14)
_cell_length_b                   13.9536(16)
_cell_length_c                   14.7230(18)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.84
_cell_volume                     2139.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24377
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6341
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10409
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5070
_reflns_number_total             10409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01383h2.cif
_cod_data_source_block           complex2b
_cod_database_code               7241755
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42436(4) 0.38070(4) 0.35838(4) 0.02672(15) Uani 1 1 d . U . . .
O1 O -0.4018(2) 0.1414(2) 0.18709(18) 0.0562(8) Uani 1 1 d . . . . .
H1 H -0.4444 0.1188 0.1349 0.084 Uiso 1 1 calc R U . . .
O2 O -0.3484(2) -0.0019(2) 0.13390(17) 0.0538(8) Uani 1 1 d . . . . .
O3 O -0.1487(2) 0.32479(17) 0.50669(17) 0.0430(7) Uani 1 1 d . . . . .
O4 O -0.0585(2) 0.00512(19) 0.40821(17) 0.0462(7) Uani 1 1 d . . . . .
O5 O 0.3076(2) 0.42713(17) 0.45995(17) 0.0403(6) Uani 1 1 d . . . . .
O6 O 0.3895(2) 0.57742(17) 0.57459(16) 0.0355(6) Uani 1 1 d . U . . .
O7 O 0.2143(3) -0.0253(2) 0.1565(2) 0.0664(8) Uani 1 1 d . . . . .
H7 H 0.2632 -0.0211 0.1175 0.100 Uiso 1 1 calc R U . . .
O8 O 0.1542(4) -0.1931(3) 0.0744(3) 0.1077(13) Uani 1 1 d . U . . .
O9 O 0.5061(2) 0.31028(18) 0.22584(16) 0.0443(6) Uani 1 1 d . . . . .
H9A H 0.5534 0.2755 0.2242 0.066 Uiso 1 1 d R U . . .
H9B H 0.4796 0.3029 0.1710 0.066 Uiso 1 1 d R U . . .
N1 N 0.3772(2) 0.2288(2) 0.3954(2) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.3587(2) 0.0664(2) 0.3956(2) 0.0319(7) Uani 1 1 d . . . . .
N3 N 0.4695(3) -0.3109(2) 0.3204(2) 0.0355(7) Uani 1 1 d . . . . .
N4 N 0.4735(3) 0.5337(2) 0.3250(2) 0.0400(8) Uani 1 1 d . . . . .
N5 N 0.2496(3) 0.3115(2) 0.2533(2) 0.0375(7) Uani 1 1 d . . . . .
N6 N 0.1054(3) 0.1895(2) 0.1427(2) 0.0411(8) Uani 1 1 d . . . . .
C1 C -0.2572(3) 0.1113(3) 0.2871(2) 0.0335(8) Uani 1 1 d . . . . .
C2 C -0.2372(3) 0.2066(3) 0.3560(3) 0.0361(8) Uani 1 1 d . . . . .
H2 H -0.2780 0.2525 0.3467 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1574(3) 0.2325(3) 0.4374(2) 0.0327(8) Uani 1 1 d . . . . .
C4 C -0.0968(3) 0.1645(3) 0.4537(2) 0.0353(8) Uani 1 1 d . . . . .
H4 H -0.0436 0.1820 0.5097 0.042 Uiso 1 1 calc R U . . .
C5 C -0.1173(3) 0.0704(3) 0.3849(2) 0.0332(8) Uani 1 1 d . . . . .
C6 C -0.1972(3) 0.0426(3) 0.3025(2) 0.0346(8) Uani 1 1 d . . . . .
H6 H -0.2110 -0.0218 0.2575 0.042 Uiso 1 1 calc R U . . .
C7 C -0.3421(3) 0.0799(3) 0.1950(3) 0.0386(9) Uani 1 1 d . . . . .
C8 C -0.0343(3) 0.3867(2) 0.5603(2) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.0745(3) 0.4025(2) 0.5217(2) 0.0306(8) Uani 1 1 d . . . . .
H9 H 0.0752 0.3659 0.4592 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1840(3) 0.4738(2) 0.5767(2) 0.0268(7) Uani 1 1 d . . . . .
C11 C 0.1811(3) 0.5274(2) 0.6703(2) 0.0350(8) Uani 1 1 d . . . . .
H11 H 0.2531 0.5765 0.7071 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0714(3) 0.5078(3) 0.7083(3) 0.0456(10) Uani 1 1 d . . . . .
H12 H 0.0701 0.5425 0.7712 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0369(3) 0.4368(3) 0.6536(3) 0.0436(10) Uani 1 1 d . . . . .
H13 H -0.1106 0.4231 0.6797 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3040(3) 0.4945(2) 0.5346(2) 0.0281(7) Uani 1 1 d . U . . .
C15 C -0.0470(4) -0.0767(3) 0.3356(3) 0.0430(9) Uani 1 1 d . . . . .
C16 C 0.0380(3) -0.0578(3) 0.2737(3) 0.0432(9) Uani 1 1 d . . . . .
H16 H 0.0849 0.0106 0.2774 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0529(4) -0.1412(3) 0.2064(3) 0.0497(10) Uani 1 1 d . . . . .
C18 C -0.0165(5) -0.2438(3) 0.2009(4) 0.0739(14) Uani 1 1 d . . . . .
H18 H -0.0051 -0.3000 0.1560 0.089 Uiso 1 1 calc R U . . .
C19 C -0.1017(5) -0.2614(3) 0.2621(4) 0.0788(15) Uani 1 1 d . . . . .
H19 H -0.1495 -0.3297 0.2580 0.095 Uiso 1 1 calc R U . . .
C20 C -0.1167(4) -0.1776(3) 0.3302(3) 0.0607(12) Uani 1 1 d . . . . .
H20 H -0.1740 -0.1897 0.3722 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1446(5) -0.1226(4) 0.1394(3) 0.0647(13) Uani 1 1 d . . . . .
C22 C 0.4164(3) 0.1481(2) 0.3635(2) 0.0328(8) Uani 1 1 d . . . . .
H22 H 0.4769 0.1475 0.3234 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2895(3) 0.1962(3) 0.4516(3) 0.0426(9) Uani 1 1 d . . . . .
H23 H 0.2447 0.2368 0.4842 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2774(3) 0.0975(3) 0.4527(3) 0.0440(10) Uani 1 1 d . . . . .
H24 H 0.2247 0.0584 0.4856 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3825(3) -0.0318(2) 0.3754(3) 0.0332(8) Uani 1 1 d . . . . .
C26 C 0.3687(3) -0.0869(2) 0.4420(3) 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.3405 -0.0619 0.4989 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3969(3) -0.1788(2) 0.4235(3) 0.0374(9) Uani 1 1 d . . . . .
H27 H 0.3874 -0.2162 0.4679 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4391(3) -0.2158(2) 0.3396(3) 0.0353(8) Uani 1 1 d . . . . .
C29 C 0.4504(4) -0.1617(3) 0.2728(3) 0.0478(10) Uani 1 1 d . . . . .
H29 H 0.4772 -0.1874 0.2155 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4222(3) -0.0693(3) 0.2905(3) 0.0436(10) Uani 1 1 d . . . . .
H30 H 0.4301 -0.0328 0.2454 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5485(4) -0.3385(3) 0.2587(3) 0.0635(13) Uani 1 1 d . . . . .
H31 H 0.5918 -0.2999 0.2212 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5504(4) 0.5670(3) 0.2638(3) 0.0613(13) Uani 1 1 d . . . . .
H32 H 0.5977 0.5297 0.2301 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4264(3) 0.6105(3) 0.3611(3) 0.0398(9) Uani 1 1 d . . . . .
C34 C 0.2248(3) 0.2250(3) 0.1836(3) 0.0421(9) Uani 1 1 d . . . . .
H34 H 0.2826 0.1916 0.1644 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1392(3) 0.3323(3) 0.2581(3) 0.0503(11) Uani 1 1 d . . . . .
H35 H 0.1273 0.3890 0.3019 0.060 Uiso 1 1 calc R U . . .
C36 C 0.0508(3) 0.2590(3) 0.1905(3) 0.0563(12) Uani 1 1 d . . . . .
H36 H -0.0311 0.2561 0.1787 0.068 Uiso 1 1 calc R U . . .
C37 C 0.0502(3) 0.0941(3) 0.0685(2) 0.0343(8) Uani 1 1 d . U . . .
C38 C 0.1132(3) 0.0675(3) -0.0061(3) 0.0430(9) Uani 1 1 d . U . . .
H38 H 0.1894 0.1134 -0.0104 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0633(3) 0.0273(3) 0.0746(2) 0.0443(10) Uani 1 1 d . . . . .
H39 H -0.1062 0.0462 0.1248 0.053 Uiso 1 1 calc R U . . .
O10 O 0.3839(3) 0.0333(3) 0.0585(2) 0.0939(12) Uani 1 1 d . . . . .
H10A H 0.3588 0.0617 0.0228 0.141 Uiso 1 1 d R U . . .
H10B H 0.4061 -0.0139 0.0260 0.141 Uiso 1 1 d 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 0.0033 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'
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'
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
O6 Mn1 O5 110.85(9) 2_666 . ?
O6 Mn1 N4 89.37(10) 2_666 . ?
O5 Mn1 N4 92.24(10) . . ?
O6 Mn1 N1 89.68(9) 2_666 . ?
O5 Mn1 N1 87.25(10) . . ?
N4 Mn1 N1 178.69(11) . . ?
O6 Mn1 N5 163.70(9) 2_666 . ?
O5 Mn1 N5 85.21(10) . . ?
N4 Mn1 N5 92.89(11) . . ?
N1 Mn1 N5 88.27(10) . . ?
O6 Mn1 O9 82.49(8) 2_666 . ?
O5 Mn1 O9 166.48(8) . . ?
N4 Mn1 O9 90.03(10) . . ?
N1 Mn1 O9 90.75(9) . . ?
N5 Mn1 O9 81.37(9) . . ?
C7 O1 H1 109.5 . . ?
C3 O3 C8 119.5(2) . . ?
C5 O4 C15 118.2(3) . . ?
C14 O5 Mn1 144.7(2) . . ?
C14 O6 Mn1 136.4(2) . 2_666 ?
C21 O7 H7 109.5 . . ?
Mn1 O9 H9A 125.9 . . ?
Mn1 O9 H9B 124.9 . . ?
H9A O9 H9B 107.6 . . ?
C22 N1 C23 104.4(3) . . ?
C22 N1 Mn1 129.3(2) . . ?
C23 N1 Mn1 126.0(2) . . ?
C22 N2 C24 106.6(3) . . ?
C22 N2 C25 125.9(3) . . ?
C24 N2 C25 127.5(3) . . ?
C33 N3 C31 107.8(3) 1_545 . ?
C33 N3 C28 126.0(3) 1_545 . ?
C31 N3 C28 126.2(3) . . ?
C33 N4 C32 106.4(3) . . ?
C33 N4 Mn1 124.7(2) . . ?
C32 N4 Mn1 128.8(2) . . ?
C34 N5 C35 104.6(3) . . ?
C34 N5 Mn1 124.1(2) . . ?
C35 N5 Mn1 129.8(2) . . ?
C34 N6 C36 106.3(3) . . ?
C34 N6 C37 124.8(3) . . ?
C36 N6 C37 128.8(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 118.5(3) . . ?
C2 C1 C7 122.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 O3 117.2(3) . . ?
C4 C3 O3 121.4(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 O4 123.5(3) . . ?
C6 C5 C4 121.5(3) . . ?
O4 C5 C4 114.9(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 O1 125.1(3) . . ?
O2 C7 C1 118.7(3) . . ?
O1 C7 C1 116.2(3) . . ?
C9 C8 C13 121.2(3) . . ?
C9 C8 O3 122.5(3) . . ?
C13 C8 O3 116.2(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C14 120.2(3) . . ?
C9 C10 C14 120.5(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.2(3) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O6 C14 O5 125.4(3) . . ?
O6 C14 C10 118.0(3) . . ?
O5 C14 C10 116.6(3) . . ?
C20 C15 C16 120.5(4) . . ?
C20 C15 O4 118.6(4) . . ?
C16 C15 O4 120.7(3) . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 C21 120.1(4) . . ?
C18 C17 C21 119.3(4) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O8 C21 O7 122.8(5) . . ?
O8 C21 C17 122.3(5) . . ?
O7 C21 C17 114.8(4) . . ?
N1 C22 N2 112.3(3) . . ?
N1 C22 H22 123.9 . . ?
N2 C22 H22 123.9 . . ?
C24 C23 N1 110.7(3) . . ?
C24 C23 H23 124.7 . . ?
N1 C23 H23 124.7 . . ?
C23 C24 N2 106.0(3) . . ?
C23 C24 H24 127.0 . . ?
N2 C24 H24 127.0 . . ?
C30 C25 C26 120.4(3) . . ?
C30 C25 N2 119.5(3) . . ?
C26 C25 N2 120.1(3) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 N3 120.6(3) . . ?
C29 C28 N3 119.6(3) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 N3 105.9(3) 1_545 . ?
C32 C31 H31 127.0 1_545 . ?
N3 C31 H31 127.0 . . ?
C31 C32 N4 110.6(3) 1_565 . ?
C31 C32 H32 124.7 1_565 . ?
N4 C32 H32 124.7 . . ?
N4 C33 N3 109.2(3) . 1_565 ?
N5 C34 N6 112.4(3) . . ?
N5 C34 H34 123.8 . . ?
N6 C34 H34 123.8 . . ?
C36 C35 N5 110.4(3) . . ?
C36 C35 H35 124.8 . . ?
N5 C35 H35 124.8 . . ?
C35 C36 N6 106.3(3) . . ?
C35 C36 H36 126.8 . . ?
N6 C36 H36 126.8 . . ?
C38 C37 C39 120.5(3) . . ?
C38 C37 N6 119.8(3) . . ?
C39 C37 N6 119.7(3) . . ?
C39 C38 C37 119.7(3) 2 . ?
C39 C38 H38 120.1 2 . ?
C37 C38 H38 120.1 . . ?
C38 C39 C37 119.8(3) 2 . ?
C38 C39 H39 120.1 2 . ?
C37 C39 H39 120.1 . . ?
H10A O10 H10B 108.0 . . ?
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
Mn1 O6 2.142(2) 2_666 ?
Mn1 O5 2.151(2) . ?
Mn1 N4 2.231(3) . ?
Mn1 N1 2.244(3) . ?
Mn1 N5 2.254(3) . ?
Mn1 O9 2.314(2) . ?
O1 C7 1.268(4) . ?
O1 H1 0.8200 . ?
O2 C7 1.234(4) . ?
O3 C3 1.391(4) . ?
O3 C8 1.394(4) . ?
O4 C5 1.379(4) . ?
O4 C15 1.387(4) . ?
O5 C14 1.256(4) . ?
O6 C14 1.246(4) . ?
O6 Mn1 2.142(2) 2_666 ?
O7 C21 1.303(5) . ?
O7 H7 0.8200 . ?
O8 C21 1.215(5) . ?
O9 H9A 0.8232 . ?
O9 H9B 0.8179 . ?
N1 C22 1.314(4) . ?
N1 C23 1.378(4) . ?
N2 C22 1.350(4) . ?
N2 C24 1.371(4) . ?
N2 C25 1.434(4) . ?
N3 C33 1.362(4) 1_545 ?
N3 C31 1.374(4) . ?
N3 C28 1.431(4) . ?
N4 C33 1.339(4) . ?
N4 C32 1.360(5) . ?
N5 C34 1.307(4) . ?
N5 C35 1.375(4) . ?
N6 C34 1.352(4) . ?
N6 C36 1.366(4) . ?
N6 C37 1.426(4) . ?
C1 C6 1.390(4) . ?
C1 C2 1.392(4) . ?
C1 C7 1.510(5) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.372(4) . ?
C8 C13 1.374(5) . ?
C9 C10 1.396(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(4) . ?
C10 C14 1.511(4) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.375(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(6) . ?
C17 C21 1.485(6) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.348(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.377(5) . ?
C25 C26 1.383(5) . ?
C26 C27 1.377(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(5) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.346(5) 1_545 ?
C31 H31 0.9300 . ?
C32 C31 1.346(5) 1_565 ?
C32 H32 0.9300 . ?
C33 N3 1.362(4) 1_565 ?
C34 H34 0.9300 . ?
C35 C36 1.346(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.372(4) . ?
C37 C39 1.375(5) . ?
C38 C39 1.373(5) 2 ?
C38 H38 0.9300 . ?
C39 C38 1.373(5) 2 ?
C39 H39 0.9300 . ?
O10 H10A 0.8228 . ?
O10 H10B 0.8207 . ?
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
C6 C1 C2 C3 1.0(5) . . . . ?
C7 C1 C2 C3 -178.6(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 O3 -175.0(3) . . . . ?
C8 O3 C3 C2 -143.6(3) . . . . ?
C8 O3 C3 C4 42.4(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
O3 C3 C4 C5 174.8(3) . . . . ?
C15 O4 C5 C6 21.0(5) . . . . ?
C15 O4 C5 C4 -163.3(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 O4 -177.0(3) . . . . ?
O4 C5 C6 C1 176.7(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C7 C1 C6 C5 178.5(3) . . . . ?
C6 C1 C7 O2 -5.1(5) . . . . ?
C2 C1 C7 O2 174.4(3) . . . . ?
C6 C1 C7 O1 175.0(3) . . . . ?
C2 C1 C7 O1 -5.4(5) . . . . ?
C3 O3 C8 C9 39.1(5) . . . . ?
C3 O3 C8 C13 -144.7(3) . . . . ?
C13 C8 C9 C10 -2.6(5) . . . . ?
O3 C8 C9 C10 173.4(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C10 C14 -178.3(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C14 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C9 C8 C13 C12 2.8(6) . . . . ?
O3 C8 C13 C12 -173.4(3) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
Mn1 O6 C14 O5 -62.7(5) 2_666 . . . ?
Mn1 O6 C14 C10 119.3(3) 2_666 . . . ?
Mn1 O5 C14 O6 7.3(6) . . . . ?
Mn1 O5 C14 C10 -174.7(3) . . . . ?
C11 C10 C14 O6 -18.9(5) . . . . ?
C9 C10 C14 O6 159.7(3) . . . . ?
C11 C10 C14 O5 163.0(3) . . . . ?
C9 C10 C14 O5 -18.4(4) . . . . ?
C5 O4 C15 C20 -109.2(4) . . . . ?
C5 O4 C15 C16 74.7(4) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
O4 C15 C16 C17 175.8(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C21 -179.6(4) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C21 C17 C18 C19 -179.6(4) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
O4 C15 C20 C19 -176.0(4) . . . . ?
C18 C19 C20 C15 0.7(7) . . . . ?
C16 C17 C21 O8 -174.3(4) . . . . ?
C18 C17 C21 O8 6.5(7) . . . . ?
C16 C17 C21 O7 6.3(6) . . . . ?
C18 C17 C21 O7 -172.9(4) . . . . ?
C23 N1 C22 N2 0.2(4) . . . . ?
Mn1 N1 C22 N2 -174.2(2) . . . . ?
C24 N2 C22 N1 -0.5(4) . . . . ?
C25 N2 C22 N1 -178.6(3) . . . . ?
C22 N1 C23 C24 0.1(4) . . . . ?
Mn1 N1 C23 C24 174.8(2) . . . . ?
N1 C23 C24 N2 -0.4(4) . . . . ?
C22 N2 C24 C23 0.5(4) . . . . ?
C25 N2 C24 C23 178.6(3) . . . . ?
C22 N2 C25 C30 -30.0(5) . . . . ?
C24 N2 C25 C30 152.2(4) . . . . ?
C22 N2 C25 C26 148.2(3) . . . . ?
C24 N2 C25 C26 -29.5(5) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
N2 C25 C26 C27 -177.2(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C26 C27 C28 N3 179.5(3) . . . . ?
C33 N3 C28 C27 22.3(5) 1_545 . . . ?
C31 N3 C28 C27 -156.7(4) . . . . ?
C33 N3 C28 C29 -156.6(4) 1_545 . . . ?
C31 N3 C28 C29 24.4(6) . . . . ?
C27 C28 C29 C30 1.5(6) . . . . ?
N3 C28 C29 C30 -179.6(3) . . . . ?
C26 C25 C30 C29 -1.1(6) . . . . ?
N2 C25 C30 C29 177.1(3) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C33 N3 C31 C32 0.2(5) 1_545 . . 1_545 ?
C28 N3 C31 C32 179.4(4) . . . 1_545 ?
C33 N4 C32 C31 -2.2(5) . . . 1_565 ?
Mn1 N4 C32 C31 175.5(3) . . . 1_565 ?
C32 N4 C33 N3 2.3(4) . . . 1_565 ?
Mn1 N4 C33 N3 -175.6(2) . . . 1_565 ?
C35 N5 C34 N6 0.7(5) . . . . ?
Mn1 N5 C34 N6 167.8(2) . . . . ?
C36 N6 C34 N5 -0.2(5) . . . . ?
C37 N6 C34 N5 -176.5(3) . . . . ?
C34 N5 C35 C36 -0.9(5) . . . . ?
Mn1 N5 C35 C36 -167.1(3) . . . . ?
N5 C35 C36 N6 0.8(5) . . . . ?
C34 N6 C36 C35 -0.4(5) . . . . ?
C37 N6 C36 C35 175.7(4) . . . . ?
C34 N6 C37 C38 -43.7(5) . . . . ?
C36 N6 C37 C38 140.9(4) . . . . ?
C34 N6 C37 C39 133.4(4) . . . . ?
C36 N6 C37 C39 -42.1(6) . . . . ?
C39 C37 C38 C39 -0.9(6) . . . 2 ?
N6 C37 C38 C39 176.1(3) . . . 2 ?
C38 C37 C39 C38 0.9(6) . . . 2 ?
N6 C37 C39 C38 -176.1(3) . . . 2 ?
